Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8432. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\qx5117\Desktop\MOD Lab\mini project\NCH4_opt_1_freq_1. chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0. 0. 1.50934 H -0.89332 -0.51576 1.86239 H 0.89332 -0.51576 1.86239 H 0. 1.03152 1.86239 C 0. -1.42302 -0.50311 H -0.89332 -1.9278 -0.13453 H 0. -1.41204 -1.59332 H 0.89332 -1.9278 -0.13453 C -1.23237 0.71151 -0.50311 H -1.22286 1.73754 -0.13453 H -1.22286 0.70602 -1.59332 H -2.11618 0.19026 -0.13453 C 1.23237 0.71151 -0.50311 H 1.22286 0.70602 -1.59332 H 1.22286 1.73754 -0.13453 H 2.11618 0.19026 -0.13453 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509338 3 1 0 -0.893324 -0.515761 1.862388 4 1 0 0.893324 -0.515761 1.862388 5 1 0 0.000000 1.031522 1.862388 6 6 0 0.000000 -1.423018 -0.503113 7 1 0 -0.893324 -1.927796 -0.134532 8 1 0 0.000000 -1.412036 -1.593324 9 1 0 0.893324 -1.927796 -0.134532 10 6 0 -1.232370 0.711509 -0.503113 11 1 0 -1.222859 1.737540 -0.134532 12 1 0 -1.222859 0.706018 -1.593324 13 1 0 -2.116183 0.190257 -0.134532 14 6 0 1.232370 0.711509 -0.503113 15 1 0 1.222859 0.706018 -1.593324 16 1 0 1.222859 1.737540 -0.134532 17 1 0 2.116183 0.190257 -0.134532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509338 0.000000 3 H 2.128973 1.090267 0.000000 4 H 2.128973 1.090267 1.786648 0.000000 5 H 2.128973 1.090267 1.786648 1.786648 0.000000 6 C 1.509338 2.464739 2.686399 2.686399 3.408865 7 H 2.128973 2.686399 2.445717 3.028803 3.680120 8 H 2.128973 3.408865 3.680120 3.680120 4.232366 9 H 2.128973 2.686399 3.028803 2.445717 3.680120 10 C 1.509338 2.464739 2.686399 3.408865 2.686399 11 H 2.128973 2.686399 3.028803 3.680120 2.445717 12 H 2.128973 3.408865 3.680120 4.232366 3.680120 13 H 2.128973 2.686399 2.445717 3.680120 3.028803 14 C 1.509338 2.464739 3.408865 2.686399 2.686399 15 H 2.128973 3.408865 4.232366 3.680120 3.680120 16 H 2.128973 2.686399 3.680120 3.028803 2.445717 17 H 2.128973 2.686399 3.680120 2.445717 3.028803 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090267 1.786648 0.000000 9 H 1.090267 1.786648 1.786648 0.000000 10 C 2.464739 2.686399 2.686399 3.408865 0.000000 11 H 3.408865 3.680120 3.680120 4.232366 1.090267 12 H 2.686399 3.028803 2.445717 3.680120 1.090267 13 H 2.686399 2.445717 3.028803 3.680120 1.090267 14 C 2.464739 3.408865 2.686399 2.686399 2.464739 15 H 2.686399 3.680120 2.445717 3.028803 2.686399 16 H 3.408865 4.232366 3.680120 3.680120 2.686399 17 H 2.686399 3.680120 3.028803 2.445717 3.408865 11 12 13 14 15 11 H 0.000000 12 H 1.786648 0.000000 13 H 1.786648 1.786648 0.000000 14 C 2.686399 2.686399 3.408865 0.000000 15 H 3.028803 2.445717 3.680120 1.090267 0.000000 16 H 2.445717 3.028803 3.680120 1.090267 1.786648 17 H 3.680120 3.680120 4.232366 1.090267 1.786648 16 17 16 H 0.000000 17 H 1.786648 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871417 0.871417 0.871417 3 1 0 0.233016 1.496367 1.496367 4 1 0 1.496367 0.233016 1.496367 5 1 0 1.496367 1.496367 0.233016 6 6 0 -0.871417 -0.871417 0.871417 7 1 0 -1.496367 -0.233016 1.496367 8 1 0 -1.496367 -1.496367 0.233016 9 1 0 -0.233016 -1.496367 1.496367 10 6 0 -0.871417 0.871417 -0.871417 11 1 0 -0.233016 1.496367 -1.496367 12 1 0 -1.496367 0.233016 -1.496367 13 1 0 -1.496367 1.496367 -0.233016 14 6 0 0.871417 -0.871417 -0.871417 15 1 0 0.233016 -1.496367 -1.496367 16 1 0 1.496367 -0.233016 -1.496367 17 1 0 1.496367 -1.496367 -0.233016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177275 4.6177275 4.6177275 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 213.0925415135 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) = -214.181326528 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.29D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.75D-09 2.60D-05. 10 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.10D-11 1.13D-06. 4 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.58D-14 4.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64882 -10.41438 -10.41438 -10.41438 -10.41436 Alpha occ. eigenvalues -- -1.19652 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69898 -0.69898 -0.69898 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06862 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01168 -0.01168 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29162 0.29162 0.29162 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54818 0.54818 0.54818 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67851 0.67957 Alpha virt. eigenvalues -- 0.72994 0.73112 0.73112 0.73112 0.73817 Alpha virt. eigenvalues -- 0.73817 0.77908 0.77908 0.77908 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27496 1.27496 1.30289 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58816 1.61885 1.61885 Alpha virt. eigenvalues -- 1.61885 1.63896 1.63896 1.69272 1.69272 Alpha virt. eigenvalues -- 1.69272 1.82222 1.82222 1.82222 1.83658 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90599 1.91310 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92358 1.92358 2.10489 Alpha virt. eigenvalues -- 2.10489 2.10489 2.21811 2.21811 2.21811 Alpha virt. eigenvalues -- 2.40707 2.40707 2.44137 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47236 2.47833 2.47833 2.47833 2.66390 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71253 2.71253 2.75265 Alpha virt. eigenvalues -- 2.75265 2.75265 2.95954 3.03732 3.03732 Alpha virt. eigenvalues -- 3.03732 3.20507 3.20507 3.20507 3.23306 Alpha virt. eigenvalues -- 3.23306 3.23306 3.32440 3.32440 3.96326 Alpha virt. eigenvalues -- 4.31132 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64882 -10.41438 -10.41438 -10.41438 -10.41436 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 5 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00000 0.00068 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00068 0.00000 9 3PZ 0.00000 0.00068 0.00000 0.00000 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 -0.00035 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00035 0.00000 15 4YZ 0.00000 0.00000 -0.00035 0.00000 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 19 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 20 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 23 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 24 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 25 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 26 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 27 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 28 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 29 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 30 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 31 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 32 2S -0.00004 0.00096 0.00196 0.00096 0.00107 33 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 34 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 35 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 36 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 37 2S -0.00004 0.00096 0.00096 0.00196 0.00107 38 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 39 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 40 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 41 5 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 42 2S -0.00004 0.00196 0.00096 0.00096 0.00107 43 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 44 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 45 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 46 6 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 47 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 48 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 49 2PY 0.00016 0.00021 -0.00021 -0.00037 0.00021 50 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 51 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 52 3PX -0.00004 -0.00002 0.00160 0.00002 0.00018 53 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 54 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 55 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 56 4YY 0.00010 -0.00436 0.00436 0.00445 -0.00457 57 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 58 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 59 4XZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 60 4YZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 61 7 H 1S -0.00002 -0.00006 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2S 0.09195 0.10134 128 3PX 0.00000 0.00000 0.00026 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 132 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09195 0.10134 133 3PX 0.00000 0.00000 0.00026 134 3PY 0.00000 0.00000 0.00000 0.00026 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77960 3 2PX 0.82473 4 2PY 0.82473 5 2PZ 0.82473 6 3S 0.88659 7 3PX 0.41434 8 3PY 0.41434 9 3PZ 0.41434 10 4XX -0.00508 11 4YY -0.00508 12 4ZZ -0.00508 13 4XY 0.01243 14 4XZ 0.01243 15 4YZ 0.01243 16 2 C 1S 1.99207 17 2S 0.69481 18 2PX 0.69692 19 2PY 0.69692 20 2PZ 0.69692 21 3S 0.60781 22 3PX 0.27020 23 3PY 0.27020 24 3PZ 0.27020 25 4XX -0.01202 26 4YY -0.01202 27 4ZZ -0.01202 28 4XY 0.01189 29 4XZ 0.01189 30 4YZ 0.01189 31 3 H 1S 0.52572 32 2S 0.28076 33 3PX 0.00345 34 3PY 0.00420 35 3PZ 0.00420 36 4 H 1S 0.52572 37 2S 0.28076 38 3PX 0.00420 39 3PY 0.00345 40 3PZ 0.00420 41 5 H 1S 0.52572 42 2S 0.28076 43 3PX 0.00420 44 3PY 0.00420 45 3PZ 0.00345 46 6 C 1S 1.99207 47 2S 0.69481 48 2PX 0.69692 49 2PY 0.69692 50 2PZ 0.69692 51 3S 0.60781 52 3PX 0.27020 53 3PY 0.27020 54 3PZ 0.27020 55 4XX -0.01202 56 4YY -0.01202 57 4ZZ -0.01202 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52572 62 2S 0.28076 63 3PX 0.00420 64 3PY 0.00345 65 3PZ 0.00420 66 8 H 1S 0.52572 67 2S 0.28076 68 3PX 0.00420 69 3PY 0.00420 70 3PZ 0.00345 71 9 H 1S 0.52572 72 2S 0.28076 73 3PX 0.00345 74 3PY 0.00420 75 3PZ 0.00420 76 10 C 1S 1.99207 77 2S 0.69481 78 2PX 0.69692 79 2PY 0.69692 80 2PZ 0.69692 81 3S 0.60781 82 3PX 0.27020 83 3PY 0.27020 84 3PZ 0.27020 85 4XX -0.01202 86 4YY -0.01202 87 4ZZ -0.01202 88 4XY 0.01189 89 4XZ 0.01189 90 4YZ 0.01189 91 11 H 1S 0.52572 92 2S 0.28076 93 3PX 0.00345 94 3PY 0.00420 95 3PZ 0.00420 96 12 H 1S 0.52572 97 2S 0.28076 98 3PX 0.00420 99 3PY 0.00345 100 3PZ 0.00420 101 13 H 1S 0.52572 102 2S 0.28076 103 3PX 0.00420 104 3PY 0.00420 105 3PZ 0.00345 106 14 C 1S 1.99207 107 2S 0.69481 108 2PX 0.69692 109 2PY 0.69692 110 2PZ 0.69692 111 3S 0.60781 112 3PX 0.27020 113 3PY 0.27020 114 3PZ 0.27020 115 4XX -0.01202 116 4YY -0.01202 117 4ZZ -0.01202 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52572 122 2S 0.28076 123 3PX 0.00345 124 3PY 0.00420 125 3PZ 0.00420 126 16 H 1S 0.52572 127 2S 0.28076 128 3PX 0.00420 129 3PY 0.00345 130 3PZ 0.00420 131 17 H 1S 0.52572 132 2S 0.28076 133 3PX 0.00420 134 3PY 0.00420 135 3PZ 0.00345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780531 0.240673 -0.028835 -0.028835 -0.028835 0.240673 2 C 0.240673 4.928787 0.390103 0.390103 0.390103 -0.045916 3 H -0.028835 0.390103 0.499881 -0.023034 -0.023034 -0.002991 4 H -0.028835 0.390103 -0.023034 0.499881 -0.023034 -0.002991 5 H -0.028835 0.390103 -0.023034 -0.023034 0.499881 0.003863 6 C 0.240673 -0.045916 -0.002991 -0.002991 0.003863 4.928787 7 H -0.028835 -0.002991 0.003156 -0.000389 0.000011 0.390103 8 H -0.028835 0.003863 0.000011 0.000011 -0.000192 0.390103 9 H -0.028835 -0.002991 -0.000389 0.003156 0.000011 0.390103 10 C 0.240673 -0.045916 -0.002991 0.003863 -0.002991 -0.045916 11 H -0.028835 -0.002991 -0.000389 0.000011 0.003156 0.003863 12 H -0.028835 0.003863 0.000011 -0.000192 0.000011 -0.002991 13 H -0.028835 -0.002991 0.003156 0.000011 -0.000389 -0.002991 14 C 0.240673 -0.045916 0.003863 -0.002991 -0.002991 -0.045916 15 H -0.028835 0.003863 -0.000192 0.000011 0.000011 -0.002991 16 H -0.028835 -0.002991 0.000011 -0.000389 0.003156 0.003863 17 H -0.028835 -0.002991 0.000011 0.003156 -0.000389 -0.002991 7 8 9 10 11 12 1 N -0.028835 -0.028835 -0.028835 0.240673 -0.028835 -0.028835 2 C -0.002991 0.003863 -0.002991 -0.045916 -0.002991 0.003863 3 H 0.003156 0.000011 -0.000389 -0.002991 -0.000389 0.000011 4 H -0.000389 0.000011 0.003156 0.003863 0.000011 -0.000192 5 H 0.000011 -0.000192 0.000011 -0.002991 0.003156 0.000011 6 C 0.390103 0.390103 0.390103 -0.045916 0.003863 -0.002991 7 H 0.499881 -0.023034 -0.023034 -0.002991 0.000011 -0.000389 8 H -0.023034 0.499881 -0.023034 -0.002991 0.000011 0.003156 9 H -0.023034 -0.023034 0.499881 0.003863 -0.000192 0.000011 10 C -0.002991 -0.002991 0.003863 4.928787 0.390103 0.390103 11 H 0.000011 0.000011 -0.000192 0.390103 0.499881 -0.023034 12 H -0.000389 0.003156 0.000011 0.390103 -0.023034 0.499881 13 H 0.003156 -0.000389 0.000011 0.390103 -0.023034 -0.023034 14 C 0.003863 -0.002991 -0.002991 -0.045916 -0.002991 -0.002991 15 H 0.000011 0.003156 -0.000389 -0.002991 -0.000389 0.003156 16 H -0.000192 0.000011 0.000011 -0.002991 0.003156 -0.000389 17 H 0.000011 -0.000389 0.003156 0.003863 0.000011 0.000011 13 14 15 16 17 1 N -0.028835 0.240673 -0.028835 -0.028835 -0.028835 2 C -0.002991 -0.045916 0.003863 -0.002991 -0.002991 3 H 0.003156 0.003863 -0.000192 0.000011 0.000011 4 H 0.000011 -0.002991 0.000011 -0.000389 0.003156 5 H -0.000389 -0.002991 0.000011 0.003156 -0.000389 6 C -0.002991 -0.045916 -0.002991 0.003863 -0.002991 7 H 0.003156 0.003863 0.000011 -0.000192 0.000011 8 H -0.000389 -0.002991 0.003156 0.000011 -0.000389 9 H 0.000011 -0.002991 -0.000389 0.000011 0.003156 10 C 0.390103 -0.045916 -0.002991 -0.002991 0.003863 11 H -0.023034 -0.002991 -0.000389 0.003156 0.000011 12 H -0.023034 -0.002991 0.003156 -0.000389 0.000011 13 H 0.499881 0.003863 0.000011 0.000011 -0.000192 14 C 0.003863 4.928787 0.390103 0.390103 0.390103 15 H 0.000011 0.390103 0.499881 -0.023034 -0.023034 16 H 0.000011 0.390103 -0.023034 0.499881 -0.023034 17 H -0.000192 0.390103 -0.023034 -0.023034 0.499881 Mulliken charges: 1 1 N -0.397203 2 C -0.195666 3 H 0.181655 4 H 0.181655 5 H 0.181655 6 C -0.195666 7 H 0.181655 8 H 0.181655 9 H 0.181655 10 C -0.195666 11 H 0.181655 12 H 0.181655 13 H 0.181655 14 C -0.195666 15 H 0.181655 16 H 0.181655 17 H 0.181655 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397203 2 C 0.349301 6 C 0.349301 10 C 0.349301 14 C 0.349301 APT charges: 1 1 N -0.361695 2 C 0.190571 3 H 0.049951 4 H 0.049951 5 H 0.049951 6 C 0.190571 7 H 0.049951 8 H 0.049951 9 H 0.049951 10 C 0.190571 11 H 0.049951 12 H 0.049951 13 H 0.049951 14 C 0.190571 15 H 0.049951 16 H 0.049951 17 H 0.049951 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.361695 2 C 0.340424 6 C 0.340424 10 C 0.340424 14 C 0.340424 Electronic spatial extent (au): = 447.1071 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= -25.8380 YY= -25.8380 ZZ= -25.8380 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= 0.9854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0883 YYYY= -181.0883 ZZZZ= -181.0883 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9802 XXZZ= -53.9802 YYZZ= -53.9802 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130925415135D+02 E-N=-9.116442405065D+02 KE= 2.120105534652D+02 Symmetry A KE= 8.621712318847D+01 Symmetry B1 KE= 4.193114342557D+01 Symmetry B2 KE= 4.193114342557D+01 Symmetry B3 KE= 4.193114342557D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648820 21.960529 2 (T2)--O -10.414381 15.884886 3 (T2)--O -10.414381 15.884886 4 (T2)--O -10.414381 15.884886 5 (A1)--O -10.414363 15.880955 6 (A1)--O -1.196516 1.779523 7 (T2)--O -0.925557 1.425111 8 (T2)--O -0.925557 1.425111 9 (T2)--O -0.925557 1.425111 10 (A1)--O -0.807445 1.477306 11 (T2)--O -0.698977 1.209862 12 (T2)--O -0.698977 1.209862 13 (T2)--O -0.698977 1.209862 14 (E)--O -0.622449 1.005124 15 (E)--O -0.622449 1.005124 16 (T1)--O -0.580309 1.123453 17 (T1)--O -0.580309 1.123453 18 (T1)--O -0.580309 1.123453 19 (T2)--O -0.579342 1.322259 20 (T2)--O -0.579342 1.322259 21 (T2)--O -0.579342 1.322259 22 (A1)--V -0.133047 1.097368 23 (A1)--V -0.068616 1.894165 24 (T2)--V -0.066638 1.236762 25 (T2)--V -0.066638 1.236762 26 (T2)--V -0.066638 1.236762 27 (T2)--V -0.026324 1.422448 28 (T2)--V -0.026324 1.422448 29 (T2)--V -0.026324 1.422448 30 (E)--V -0.011681 0.925579 31 (E)--V -0.011681 0.925579 32 (T2)--V -0.004264 1.251477 33 (T2)--V -0.004264 1.251477 34 (T2)--V -0.004264 1.251477 35 (T1)--V 0.038840 1.082549 36 (T1)--V 0.038840 1.082549 37 (T1)--V 0.038840 1.082549 38 (T2)--V 0.291620 1.860838 39 (T2)--V 0.291620 1.860838 40 (T2)--V 0.291620 1.860838 41 (E)--V 0.296788 1.612408 42 (E)--V 0.296788 1.612408 43 (A1)--V 0.371310 2.562712 44 (T2)--V 0.448423 1.799534 45 (T2)--V 0.448423 1.799534 46 (T2)--V 0.448423 1.799534 47 (T2)--V 0.548179 2.690493 48 (T2)--V 0.548179 2.690493 49 (T2)--V 0.548179 2.690493 50 (T1)--V 0.624801 2.185354 51 (T1)--V 0.624801 2.185354 52 (T1)--V 0.624801 2.185354 53 (T1)--V 0.678513 2.038142 54 (T1)--V 0.678513 2.038142 55 (T1)--V 0.678513 2.038142 56 (A1)--V 0.679568 2.465301 57 (A1)--V 0.729939 2.008214 58 (T2)--V 0.731119 2.542601 59 (T2)--V 0.731119 2.542601 60 (T2)--V 0.731119 2.542601 61 (E)--V 0.738169 2.409432 62 (E)--V 0.738169 2.409432 63 (T2)--V 0.779076 2.514838 64 (T2)--V 0.779076 2.514838 65 (T2)--V 0.779076 2.514838 66 (E)--V 1.035896 2.366930 67 (E)--V 1.035896 2.366930 68 (T2)--V 1.274960 2.475855 69 (T2)--V 1.274960 2.475855 70 (T2)--V 1.274960 2.475855 71 (T1)--V 1.302892 2.559952 72 (T1)--V 1.302892 2.559952 73 (T1)--V 1.302892 2.559952 74 (A1)--V 1.588159 3.270487 75 (T2)--V 1.618849 3.118058 76 (T2)--V 1.618849 3.118058 77 (T2)--V 1.618849 3.118058 78 (E)--V 1.638956 2.948438 79 (E)--V 1.638956 2.948438 80 (T2)--V 1.692716 3.372824 81 (T2)--V 1.692716 3.372824 82 (T2)--V 1.692716 3.372824 83 (T1)--V 1.822219 2.892577 84 (T1)--V 1.822219 2.892577 85 (T1)--V 1.822219 2.892577 86 (A2)--V 1.836584 2.834209 87 (T2)--V 1.868450 3.234760 88 (T2)--V 1.868450 3.234760 89 (T2)--V 1.868450 3.234760 90 (A1)--V 1.905987 3.698873 91 (T1)--V 1.913102 3.202297 92 (T1)--V 1.913102 3.202297 93 (T1)--V 1.913102 3.202297 94 (E)--V 1.923580 3.138709 95 (E)--V 1.923580 3.138709 96 (T2)--V 2.104889 3.465486 97 (T2)--V 2.104889 3.465486 98 (T2)--V 2.104889 3.465486 99 (T1)--V 2.218112 3.347184 100 (T1)--V 2.218112 3.347184 101 (T1)--V 2.218112 3.347184 102 (E)--V 2.407071 3.679430 103 (E)--V 2.407071 3.679430 104 (T2)--V 2.441366 3.627890 105 (T2)--V 2.441366 3.627890 106 (T2)--V 2.441366 3.627890 107 (A1)--V 2.472360 3.568661 108 (T2)--V 2.478328 3.768905 109 (T2)--V 2.478328 3.768905 110 (T2)--V 2.478328 3.768905 111 (T1)--V 2.663897 3.788232 112 (T1)--V 2.663897 3.788232 113 (T1)--V 2.663897 3.788232 114 (E)--V 2.712528 4.020565 115 (E)--V 2.712528 4.020565 116 (T2)--V 2.752646 4.201916 117 (T2)--V 2.752646 4.201916 118 (T2)--V 2.752646 4.201916 119 (A1)--V 2.959535 4.909093 120 (T2)--V 3.037323 4.950889 121 (T2)--V 3.037323 4.950889 122 (T2)--V 3.037323 4.950889 123 (T1)--V 3.205068 5.056069 124 (T1)--V 3.205068 5.056069 125 (T1)--V 3.205068 5.056069 126 (T2)--V 3.233064 5.098582 127 (T2)--V 3.233064 5.098582 128 (T2)--V 3.233064 5.098582 129 (E)--V 3.324396 5.146693 130 (E)--V 3.324396 5.146693 131 (A1)--V 3.963255 10.541792 132 (A1)--V 4.311322 10.095266 133 (T2)--V 4.331715 10.115441 134 (T2)--V 4.331715 10.115441 135 (T2)--V 4.331715 10.115441 Total kinetic energy from orbitals= 2.120105534652D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.620 Approx polarizability: 63.546 0.000 63.546 0.000 0.000 63.546 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47972 2 N 1 S Val( 2S) 1.25368 -0.81910 3 N 1 S Ryd( 3S) 0.00062 1.57260 4 N 1 S Ryd( 4S) 0.00000 3.84439 5 N 1 px Val( 2p) 1.34536 -0.49714 6 N 1 px Ryd( 3p) 0.00024 0.77511 7 N 1 py Val( 2p) 1.34536 -0.49714 8 N 1 py Ryd( 3p) 0.00024 0.77511 9 N 1 pz Val( 2p) 1.34536 -0.49714 10 N 1 pz Ryd( 3p) 0.00024 0.77511 11 N 1 dxy Ryd( 3d) 0.00106 2.14140 12 N 1 dxz Ryd( 3d) 0.00106 2.14140 13 N 1 dyz Ryd( 3d) 0.00106 2.14140 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71281 15 N 1 dz2 Ryd( 3d) 0.00070 1.71281 16 C 2 S Cor( 1S) 1.99947 -10.29170 17 C 2 S Val( 2S) 1.11519 -0.47643 18 C 2 S Ryd( 3S) 0.00132 1.10827 19 C 2 S Ryd( 4S) 0.00001 4.13173 20 C 2 px Val( 2p) 1.11812 -0.28840 21 C 2 px Ryd( 3p) 0.00313 0.48242 22 C 2 py Val( 2p) 1.11812 -0.28840 23 C 2 py Ryd( 3p) 0.00313 0.48242 24 C 2 pz Val( 2p) 1.11812 -0.28840 25 C 2 pz Ryd( 3p) 0.00313 0.48242 26 C 2 dxy Ryd( 3d) 0.00114 2.26495 27 C 2 dxz Ryd( 3d) 0.00114 2.26495 28 C 2 dyz Ryd( 3d) 0.00114 2.26495 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85418 30 C 2 dz2 Ryd( 3d) 0.00017 1.85418 31 H 3 S Val( 1S) 0.72989 -0.09198 32 H 3 S Ryd( 2S) 0.00050 0.47460 33 H 3 px Ryd( 2p) 0.00012 2.35323 34 H 3 py Ryd( 2p) 0.00019 2.37450 35 H 3 pz Ryd( 2p) 0.00019 2.37450 36 H 4 S Val( 1S) 0.72989 -0.09198 37 H 4 S Ryd( 2S) 0.00050 0.47460 38 H 4 px Ryd( 2p) 0.00019 2.37450 39 H 4 py Ryd( 2p) 0.00012 2.35323 40 H 4 pz Ryd( 2p) 0.00019 2.37450 41 H 5 S Val( 1S) 0.72989 -0.09198 42 H 5 S Ryd( 2S) 0.00050 0.47460 43 H 5 px Ryd( 2p) 0.00019 2.37450 44 H 5 py Ryd( 2p) 0.00019 2.37450 45 H 5 pz Ryd( 2p) 0.00012 2.35323 46 C 6 S Cor( 1S) 1.99947 -10.29170 47 C 6 S Val( 2S) 1.11519 -0.47643 48 C 6 S Ryd( 3S) 0.00132 1.10827 49 C 6 S Ryd( 4S) 0.00001 4.13173 50 C 6 px Val( 2p) 1.11812 -0.28840 51 C 6 px Ryd( 3p) 0.00313 0.48242 52 C 6 py Val( 2p) 1.11812 -0.28840 53 C 6 py Ryd( 3p) 0.00313 0.48242 54 C 6 pz Val( 2p) 1.11812 -0.28840 55 C 6 pz Ryd( 3p) 0.00313 0.48242 56 C 6 dxy Ryd( 3d) 0.00114 2.26495 57 C 6 dxz Ryd( 3d) 0.00114 2.26495 58 C 6 dyz Ryd( 3d) 0.00114 2.26495 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85418 60 C 6 dz2 Ryd( 3d) 0.00017 1.85418 61 H 7 S Val( 1S) 0.72989 -0.09198 62 H 7 S Ryd( 2S) 0.00050 0.47460 63 H 7 px Ryd( 2p) 0.00019 2.37450 64 H 7 py Ryd( 2p) 0.00012 2.35323 65 H 7 pz Ryd( 2p) 0.00019 2.37450 66 H 8 S Val( 1S) 0.72989 -0.09198 67 H 8 S Ryd( 2S) 0.00050 0.47460 68 H 8 px Ryd( 2p) 0.00019 2.37450 69 H 8 py Ryd( 2p) 0.00019 2.37450 70 H 8 pz Ryd( 2p) 0.00012 2.35323 71 H 9 S Val( 1S) 0.72989 -0.09198 72 H 9 S Ryd( 2S) 0.00050 0.47460 73 H 9 px Ryd( 2p) 0.00012 2.35323 74 H 9 py Ryd( 2p) 0.00019 2.37450 75 H 9 pz Ryd( 2p) 0.00019 2.37450 76 C 10 S Cor( 1S) 1.99947 -10.29170 77 C 10 S Val( 2S) 1.11519 -0.47643 78 C 10 S Ryd( 3S) 0.00132 1.10827 79 C 10 S Ryd( 4S) 0.00001 4.13173 80 C 10 px Val( 2p) 1.11812 -0.28840 81 C 10 px Ryd( 3p) 0.00313 0.48242 82 C 10 py Val( 2p) 1.11812 -0.28840 83 C 10 py Ryd( 3p) 0.00313 0.48242 84 C 10 pz Val( 2p) 1.11812 -0.28840 85 C 10 pz Ryd( 3p) 0.00313 0.48242 86 C 10 dxy Ryd( 3d) 0.00114 2.26495 87 C 10 dxz Ryd( 3d) 0.00114 2.26495 88 C 10 dyz Ryd( 3d) 0.00114 2.26495 89 C 10 dx2y2 Ryd( 3d) 0.00017 1.85418 90 C 10 dz2 Ryd( 3d) 0.00017 1.85418 91 H 11 S Val( 1S) 0.72989 -0.09198 92 H 11 S Ryd( 2S) 0.00050 0.47460 93 H 11 px Ryd( 2p) 0.00012 2.35323 94 H 11 py Ryd( 2p) 0.00019 2.37450 95 H 11 pz Ryd( 2p) 0.00019 2.37450 96 H 12 S Val( 1S) 0.72989 -0.09198 97 H 12 S Ryd( 2S) 0.00050 0.47460 98 H 12 px Ryd( 2p) 0.00019 2.37450 99 H 12 py Ryd( 2p) 0.00012 2.35323 100 H 12 pz Ryd( 2p) 0.00019 2.37450 101 H 13 S Val( 1S) 0.72989 -0.09198 102 H 13 S Ryd( 2S) 0.00050 0.47460 103 H 13 px Ryd( 2p) 0.00019 2.37450 104 H 13 py Ryd( 2p) 0.00019 2.37450 105 H 13 pz Ryd( 2p) 0.00012 2.35323 106 C 14 S Cor( 1S) 1.99947 -10.29170 107 C 14 S Val( 2S) 1.11519 -0.47643 108 C 14 S Ryd( 3S) 0.00132 1.10827 109 C 14 S Ryd( 4S) 0.00001 4.13173 110 C 14 px Val( 2p) 1.11812 -0.28840 111 C 14 px Ryd( 3p) 0.00313 0.48242 112 C 14 py Val( 2p) 1.11812 -0.28840 113 C 14 py Ryd( 3p) 0.00313 0.48242 114 C 14 pz Val( 2p) 1.11812 -0.28840 115 C 14 pz Ryd( 3p) 0.00313 0.48242 116 C 14 dxy Ryd( 3d) 0.00114 2.26495 117 C 14 dxz Ryd( 3d) 0.00114 2.26495 118 C 14 dyz Ryd( 3d) 0.00114 2.26495 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85418 120 C 14 dz2 Ryd( 3d) 0.00017 1.85418 121 H 15 S Val( 1S) 0.72989 -0.09198 122 H 15 S Ryd( 2S) 0.00050 0.47460 123 H 15 px Ryd( 2p) 0.00012 2.35323 124 H 15 py Ryd( 2p) 0.00019 2.37450 125 H 15 pz Ryd( 2p) 0.00019 2.37450 126 H 16 S Val( 1S) 0.72989 -0.09198 127 H 16 S Ryd( 2S) 0.00050 0.47460 128 H 16 px Ryd( 2p) 0.00019 2.37450 129 H 16 py Ryd( 2p) 0.00012 2.35323 130 H 16 pz Ryd( 2p) 0.00019 2.37450 131 H 17 S Val( 1S) 0.72989 -0.09198 132 H 17 S Ryd( 2S) 0.00050 0.47460 133 H 17 px Ryd( 2p) 0.00019 2.37450 134 H 17 py Ryd( 2p) 0.00019 2.37450 135 H 17 pz Ryd( 2p) 0.00012 2.35323 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29516 1.99950 5.28976 0.00591 7.29516 C 2 -0.48353 1.99947 4.46956 0.01450 6.48353 H 3 0.26911 0.00000 0.72989 0.00100 0.73089 H 4 0.26911 0.00000 0.72989 0.00100 0.73089 H 5 0.26911 0.00000 0.72989 0.00100 0.73089 C 6 -0.48353 1.99947 4.46956 0.01450 6.48353 H 7 0.26911 0.00000 0.72989 0.00100 0.73089 H 8 0.26911 0.00000 0.72989 0.00100 0.73089 H 9 0.26911 0.00000 0.72989 0.00100 0.73089 C 10 -0.48353 1.99947 4.46956 0.01450 6.48353 H 11 0.26911 0.00000 0.72989 0.00100 0.73089 H 12 0.26911 0.00000 0.72989 0.00100 0.73089 H 13 0.26911 0.00000 0.72989 0.00100 0.73089 C 14 -0.48353 1.99947 4.46956 0.01450 6.48353 H 15 0.26911 0.00000 0.72989 0.00100 0.73089 H 16 0.26911 0.00000 0.72989 0.00100 0.73089 H 17 0.26911 0.00000 0.72989 0.00100 0.73089 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82957 0.17043 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83222 ( 99.476% of 32) ================== ============================ Total Lewis 41.82957 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12721 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17043 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.05%)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 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.05%)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 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.05%)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 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.05%)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 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 17. (1.99950) CR ( 1) N 1 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 18. (1.99946) CR ( 1) C 2 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 6 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 10 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. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00070) RY*( 1) N 1 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 23. (0.00070) RY*( 2) N 1 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 24. (0.00062) RY*( 3) N 1 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 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.66%)d16.66( 94.34%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.66%)d16.66( 94.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2371 0.9713 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.66%)d16.66( 94.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2371 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.2371 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2371 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.2371 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0978 -0.0030 -0.1956 34. (0.00145) RY*( 3) C 2 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00027) RY*( 4) C 2 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 36. (0.00001) RY*( 5) C 2 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 0.0294 0.0294 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0201 0.0294 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0201 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0978 -0.0030 -0.1956 56. (0.00145) RY*( 3) C 6 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00027) RY*( 4) C 6 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0201 0.0294 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0201 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 -0.0294 0.0294 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0978 0.0030 0.1956 78. (0.00145) RY*( 3) C 10 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 79. (0.00027) RY*( 4) C 10 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 80. (0.00001) RY*( 5) C 10 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 81. (0.00001) RY*( 6) C 10 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 82. (0.00001) RY*( 7) C 10 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 0.0294 -0.0294 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0201 -0.0294 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0201 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0978 0.0030 0.1956 100. (0.00145) RY*( 3) C 14 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 -0.0294 -0.0294 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0201 -0.0294 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0201 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.80( 79.05%)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 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.05%)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 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.05%)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 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.05%)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 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 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) N 1 - C 2 / 55. RY*( 2) C 6 1.28 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.28 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.98 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.94 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.28 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.98 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.28 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 7. BD ( 1) C 2 - H 5 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 14. BD ( 1) C 14 - H 15 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90697 55(v),128(v),131(v),133(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90697 33(v),126(v),130(v),134(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90697 99(v),125(v),129(v),135(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90697 77(v),124(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 123(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 122(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 121(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71138 123(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71138 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 122(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71138 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71138 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71138 120(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71138 121(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71138 122(v) 17. CR ( 1) N 1 1.99950 -14.47985 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29156 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29156 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29156 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29156 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71281 23. RY*( 2) N 1 0.00070 1.71281 24. RY*( 3) N 1 0.00062 1.57230 25. RY*( 4) N 1 0.00058 2.12511 26. RY*( 5) N 1 0.00058 2.12511 27. RY*( 6) N 1 0.00058 2.12511 28. RY*( 7) N 1 0.00022 0.78914 29. RY*( 8) N 1 0.00022 0.78914 30. RY*( 9) N 1 0.00022 0.78914 31. RY*( 10) N 1 0.00000 3.84439 32. RY*( 1) C 2 0.00304 0.69110 33. RY*( 2) C 2 0.00304 0.69110 34. RY*( 3) C 2 0.00145 0.91431 35. RY*( 4) C 2 0.00027 0.83225 36. RY*( 5) C 2 0.00001 2.16110 37. RY*( 6) C 2 0.00001 2.16100 38. RY*( 7) C 2 0.00001 2.15972 39. RY*( 8) C 2 0.00001 1.83146 40. RY*( 9) C 2 0.00001 1.83145 41. RY*( 10) C 2 0.00000 3.88505 42. RY*( 1) H 3 0.00050 0.46989 43. RY*( 2) H 3 0.00006 2.17023 44. RY*( 3) H 3 0.00005 2.15973 45. RY*( 4) H 3 0.00000 2.77195 46. RY*( 1) H 4 0.00050 0.46989 47. RY*( 2) H 4 0.00006 2.17023 48. RY*( 3) H 4 0.00005 2.15973 49. RY*( 4) H 4 0.00000 2.77195 50. RY*( 1) H 5 0.00050 0.46989 51. RY*( 2) H 5 0.00006 2.17023 52. RY*( 3) H 5 0.00005 2.15973 53. RY*( 4) H 5 0.00000 2.77195 54. RY*( 1) C 6 0.00304 0.69110 55. RY*( 2) C 6 0.00304 0.69110 56. RY*( 3) C 6 0.00145 0.91431 57. RY*( 4) C 6 0.00027 0.83225 58. RY*( 5) C 6 0.00001 2.16110 59. RY*( 6) C 6 0.00001 2.16100 60. RY*( 7) C 6 0.00001 2.15972 61. RY*( 8) C 6 0.00001 1.83146 62. RY*( 9) C 6 0.00001 1.83145 63. RY*( 10) C 6 0.00000 3.88505 64. RY*( 1) H 7 0.00050 0.46989 65. RY*( 2) H 7 0.00006 2.17023 66. RY*( 3) H 7 0.00005 2.15973 67. RY*( 4) H 7 0.00000 2.77195 68. RY*( 1) H 8 0.00050 0.46989 69. RY*( 2) H 8 0.00006 2.17023 70. RY*( 3) H 8 0.00005 2.15973 71. RY*( 4) H 8 0.00000 2.77195 72. RY*( 1) H 9 0.00050 0.46989 73. RY*( 2) H 9 0.00006 2.17023 74. RY*( 3) H 9 0.00005 2.15973 75. RY*( 4) H 9 0.00000 2.77195 76. RY*( 1) C 10 0.00304 0.69110 77. RY*( 2) C 10 0.00304 0.69110 78. RY*( 3) C 10 0.00145 0.91431 79. RY*( 4) C 10 0.00027 0.83225 80. RY*( 5) C 10 0.00001 2.16110 81. RY*( 6) C 10 0.00001 2.16100 82. RY*( 7) C 10 0.00001 2.15972 83. RY*( 8) C 10 0.00001 1.83146 84. RY*( 9) C 10 0.00001 1.83145 85. RY*( 10) C 10 0.00000 3.88505 86. RY*( 1) H 11 0.00050 0.46989 87. RY*( 2) H 11 0.00006 2.17023 88. RY*( 3) H 11 0.00005 2.15973 89. RY*( 4) H 11 0.00000 2.77195 90. RY*( 1) H 12 0.00050 0.46989 91. RY*( 2) H 12 0.00006 2.17023 92. RY*( 3) H 12 0.00005 2.15973 93. RY*( 4) H 12 0.00000 2.77195 94. RY*( 1) H 13 0.00050 0.46989 95. RY*( 2) H 13 0.00006 2.17023 96. RY*( 3) H 13 0.00005 2.15973 97. RY*( 4) H 13 0.00000 2.77195 98. RY*( 1) C 14 0.00304 0.69110 99. RY*( 2) C 14 0.00304 0.69110 100. RY*( 3) C 14 0.00145 0.91431 101. RY*( 4) C 14 0.00027 0.83225 102. RY*( 5) C 14 0.00001 2.16110 103. RY*( 6) C 14 0.00001 2.16100 104. RY*( 7) C 14 0.00001 2.15972 105. RY*( 8) C 14 0.00001 1.83146 106. RY*( 9) C 14 0.00001 1.83145 107. RY*( 10) C 14 0.00000 3.88505 108. RY*( 1) H 15 0.00050 0.46989 109. RY*( 2) H 15 0.00006 2.17023 110. RY*( 3) H 15 0.00005 2.15973 111. RY*( 4) H 15 0.00000 2.77195 112. RY*( 1) H 16 0.00050 0.46989 113. RY*( 2) H 16 0.00006 2.17023 114. RY*( 3) H 16 0.00005 2.15973 115. RY*( 4) H 16 0.00000 2.77195 116. RY*( 1) H 17 0.00050 0.46989 117. RY*( 2) H 17 0.00006 2.17023 118. RY*( 3) H 17 0.00005 2.15973 119. RY*( 4) H 17 0.00000 2.77195 120. BD*( 1) N 1 - C 2 0.01804 0.06161 121. BD*( 1) N 1 - C 6 0.01804 0.06161 122. BD*( 1) N 1 - C 10 0.01804 0.06161 123. BD*( 1) N 1 - C 14 0.01804 0.06161 124. BD*( 1) C 2 - H 3 0.00459 0.27767 125. BD*( 1) C 2 - H 4 0.00459 0.27767 126. BD*( 1) C 2 - H 5 0.00459 0.27767 127. BD*( 1) C 6 - H 7 0.00459 0.27767 128. BD*( 1) C 6 - H 8 0.00459 0.27767 129. BD*( 1) C 6 - H 9 0.00459 0.27767 130. BD*( 1) C 10 - H 11 0.00459 0.27767 131. BD*( 1) C 10 - H 12 0.00459 0.27767 132. BD*( 1) C 10 - H 13 0.00459 0.27767 133. BD*( 1) C 14 - H 15 0.00459 0.27767 134. BD*( 1) C 14 - H 16 0.00459 0.27767 135. BD*( 1) C 14 - H 17 0.00459 0.27767 ------------------------------- Total Lewis 41.82957 ( 99.5942%) Valence non-Lewis 0.12721 ( 0.3029%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0009 -0.0007 35.2749 35.2749 35.2749 Low frequencies --- 218.6733 317.3870 317.3870 Diagonal vibrational polarizability: 1.3861718 1.3861718 1.3861718 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 -- 218.6733 317.3018 317.3018 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0284 0.0613 0.0613 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 -0.02 3 1 0.00 -0.20 0.20 0.00 -0.18 0.18 0.03 0.23 -0.23 4 1 0.20 0.00 -0.20 0.21 0.03 -0.21 -0.20 0.00 0.20 5 1 -0.20 0.20 0.00 -0.21 0.21 -0.03 0.23 -0.23 -0.03 6 6 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.02 7 1 -0.20 0.00 -0.20 0.21 0.03 0.21 -0.16 0.00 -0.16 8 1 0.20 -0.20 0.00 -0.21 0.21 0.03 0.20 -0.20 0.03 9 1 0.00 0.20 0.20 0.00 -0.18 -0.18 0.03 0.19 0.20 10 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.02 11 1 0.00 -0.20 -0.20 0.00 0.18 0.18 -0.03 0.19 0.20 12 1 -0.20 0.00 0.20 0.21 -0.03 -0.22 0.16 0.00 -0.16 13 1 0.20 0.20 0.00 -0.21 -0.22 -0.03 -0.20 -0.20 0.03 14 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 -0.02 15 1 0.00 0.20 -0.20 0.00 0.18 -0.18 -0.03 0.23 -0.23 16 1 0.20 0.00 0.20 0.21 -0.03 0.22 0.20 0.00 0.20 17 1 -0.20 -0.20 0.00 -0.21 -0.22 0.03 -0.23 -0.22 -0.03 4 5 6 T1 E E Frequencies -- 317.3018 363.5566 363.5567 Red. masses -- 1.0333 2.3584 2.3584 Frc consts -- 0.0613 0.1837 0.1837 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 -0.02 -0.11 0.13 0.14 -0.09 -0.06 3 1 0.03 -0.20 0.19 -0.04 -0.17 0.17 0.29 -0.01 0.03 4 1 0.20 -0.03 -0.20 -0.11 -0.24 0.10 0.13 -0.18 -0.14 5 1 -0.16 0.16 0.00 0.07 -0.06 0.27 0.15 -0.16 -0.12 6 6 -0.02 0.02 0.00 0.02 0.11 0.13 -0.14 0.09 -0.06 7 1 -0.23 0.03 -0.23 0.11 0.24 0.10 -0.13 0.18 -0.14 8 1 0.20 -0.20 0.00 -0.07 0.06 0.27 -0.15 0.16 -0.12 9 1 -0.03 0.23 0.23 0.04 0.17 0.17 -0.29 0.01 0.03 10 6 0.02 0.02 0.00 0.02 -0.11 -0.13 -0.14 -0.09 0.06 11 1 0.03 0.23 0.23 0.04 -0.17 -0.17 -0.29 -0.01 -0.03 12 1 0.23 0.03 -0.23 0.11 -0.24 -0.10 -0.13 -0.18 0.14 13 1 -0.20 -0.20 0.00 -0.07 -0.06 -0.27 -0.15 -0.16 0.12 14 6 -0.02 -0.02 0.00 -0.02 0.11 -0.13 0.14 0.09 0.06 15 1 -0.03 -0.20 0.19 -0.04 0.17 -0.17 0.29 0.01 -0.03 16 1 -0.20 -0.03 -0.20 -0.11 0.24 -0.10 0.13 0.18 0.14 17 1 0.16 0.16 0.00 0.07 0.06 -0.27 0.15 0.16 0.12 7 8 9 T2 T2 T2 Frequencies -- 457.8646 457.8646 457.8646 Red. masses -- 2.3740 2.3740 2.3740 Frc consts -- 0.2932 0.2932 0.2932 IR Inten -- 0.2630 0.2630 0.2630 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 0.14 -0.10 0.11 0.03 0.11 0.09 0.03 2 6 0.08 0.11 -0.05 0.11 -0.07 0.00 0.08 0.09 0.15 3 1 0.15 0.21 -0.08 0.33 0.01 0.14 0.00 0.03 0.13 4 1 0.20 0.24 -0.04 0.06 -0.26 -0.14 0.03 0.05 0.16 5 1 -0.05 0.00 -0.28 0.17 -0.16 -0.02 0.11 0.14 0.23 6 6 -0.13 -0.11 0.02 0.07 -0.11 -0.01 0.03 0.05 -0.16 7 1 -0.20 -0.14 -0.01 -0.01 -0.33 0.13 -0.06 -0.03 -0.17 8 1 -0.06 -0.01 -0.15 0.17 -0.16 -0.05 0.11 0.14 -0.32 9 1 -0.23 -0.20 0.03 0.26 -0.06 -0.15 -0.08 -0.06 -0.14 10 6 0.14 -0.09 0.00 -0.05 0.04 -0.16 -0.06 -0.12 0.01 11 1 0.26 -0.19 0.03 0.04 -0.05 -0.16 -0.25 -0.07 -0.13 12 1 0.21 -0.12 -0.04 0.05 -0.06 -0.15 0.02 -0.33 0.15 13 1 0.07 0.01 -0.17 -0.13 0.12 -0.32 -0.15 -0.18 -0.03 14 6 -0.07 0.12 -0.04 -0.09 0.08 0.15 -0.11 -0.07 -0.02 15 1 -0.13 0.21 -0.08 -0.03 0.02 0.15 -0.34 0.02 0.12 16 1 -0.20 0.26 -0.02 -0.02 0.00 0.14 -0.07 -0.24 -0.16 17 1 0.05 0.03 -0.26 -0.14 0.12 0.24 -0.16 -0.17 -0.07 10 11 12 A1 T2 T2 Frequencies -- 736.0680 943.4740 943.4740 Red. masses -- 4.0374 2.6872 2.6872 Frc consts -- 1.2888 1.4093 1.4093 IR Inten -- 0.0000 21.4225 21.4225 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.16 0.12 0.13 -0.03 0.19 -0.13 2 6 -0.15 -0.15 -0.15 -0.13 -0.14 -0.14 -0.02 0.04 -0.05 3 1 -0.13 -0.15 -0.15 -0.10 -0.12 -0.13 0.06 -0.05 0.12 4 1 -0.15 -0.13 -0.15 -0.09 -0.03 -0.07 -0.23 -0.29 -0.18 5 1 -0.15 -0.15 -0.13 -0.10 -0.08 -0.05 0.21 0.09 0.22 6 6 0.15 0.15 -0.15 -0.02 -0.03 0.10 -0.13 -0.08 0.09 7 1 0.15 0.13 -0.15 -0.18 -0.13 0.03 -0.13 -0.19 0.21 8 1 0.15 0.15 -0.13 0.14 0.17 -0.25 -0.05 -0.17 0.10 9 1 0.13 0.15 -0.15 -0.19 -0.22 0.09 0.16 0.05 -0.08 10 6 0.15 -0.15 0.15 -0.03 0.10 -0.04 0.14 -0.10 0.12 11 1 0.13 -0.15 0.15 -0.19 0.09 -0.22 -0.08 -0.01 -0.02 12 1 0.15 -0.13 0.15 0.14 -0.24 0.15 0.14 -0.17 0.19 13 1 0.15 -0.15 0.13 -0.19 0.05 -0.14 0.06 -0.14 0.08 14 6 -0.15 0.15 0.15 0.08 -0.01 0.00 0.03 0.01 -0.07 15 1 -0.13 0.15 0.15 -0.28 0.19 0.18 0.02 -0.11 0.06 16 1 -0.15 0.13 0.15 0.04 -0.15 -0.19 0.24 -0.27 -0.15 17 1 -0.15 0.15 0.13 0.06 -0.20 -0.17 -0.20 0.11 0.24 13 14 15 T2 T1 T1 Frequencies -- 943.4740 1080.5856 1080.5856 Red. masses -- 2.6872 1.1940 1.1940 Frc consts -- 1.4093 0.8214 0.8214 IR Inten -- 21.4225 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.17 -0.07 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.00 -0.02 0.05 -0.05 0.00 0.04 0.00 -0.05 3 1 -0.28 -0.21 -0.17 -0.24 -0.12 -0.22 -0.22 -0.21 -0.10 4 1 -0.01 0.10 0.16 0.11 0.23 0.22 -0.11 -0.01 0.10 5 1 0.09 0.21 0.21 -0.10 0.12 0.01 0.11 0.21 0.23 6 6 -0.06 -0.12 0.07 -0.04 0.05 0.00 0.05 0.00 0.05 7 1 0.10 0.20 -0.12 -0.11 -0.23 0.21 -0.10 0.01 -0.12 8 1 -0.19 -0.06 0.14 0.11 -0.10 -0.01 0.11 0.22 -0.23 9 1 -0.18 -0.10 0.21 0.22 0.10 -0.21 -0.24 -0.22 0.12 10 6 0.00 0.02 -0.08 0.04 0.05 0.00 -0.05 0.00 0.05 11 1 -0.23 0.23 -0.12 -0.22 0.10 -0.21 0.24 -0.22 0.12 12 1 -0.15 0.08 0.01 0.11 -0.23 0.21 0.10 0.01 -0.12 13 1 0.14 -0.19 0.26 -0.11 -0.10 -0.01 -0.11 0.22 -0.23 14 6 -0.12 0.15 0.13 -0.05 -0.05 0.00 -0.04 0.00 -0.05 15 1 -0.12 0.12 0.16 0.24 -0.12 -0.22 0.22 -0.21 -0.10 16 1 -0.04 -0.03 0.03 -0.11 0.23 0.22 0.11 -0.01 0.10 17 1 -0.14 0.09 0.08 0.10 0.12 0.01 -0.11 0.21 0.23 16 17 18 T1 E E Frequencies -- 1080.5856 1187.9850 1187.9850 Red. masses -- 1.1940 1.3017 1.3017 Frc consts -- 0.8214 1.0824 1.0824 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.05 -0.07 0.04 0.03 -0.01 -0.05 0.06 3 1 0.00 0.11 -0.11 0.24 0.18 0.21 0.03 0.13 -0.09 4 1 0.22 0.23 0.11 -0.03 -0.15 -0.21 0.22 0.20 0.09 5 1 -0.22 -0.11 -0.23 0.03 -0.18 -0.10 -0.22 -0.14 -0.23 6 6 0.00 -0.05 -0.05 0.07 -0.04 0.03 0.01 0.05 0.06 7 1 0.22 0.23 -0.11 0.03 0.15 -0.21 -0.22 -0.20 0.09 8 1 -0.22 -0.11 0.23 -0.03 0.18 -0.10 0.22 0.14 -0.23 9 1 0.00 0.11 0.11 -0.24 -0.18 0.21 -0.03 -0.13 -0.09 10 6 0.00 0.05 0.05 0.07 0.04 -0.03 0.01 -0.05 -0.06 11 1 0.00 -0.11 -0.11 -0.24 0.18 -0.21 -0.03 0.13 0.09 12 1 0.22 -0.23 0.11 0.03 -0.15 0.21 -0.22 0.20 -0.09 13 1 -0.22 0.11 -0.23 -0.03 -0.18 0.10 0.22 -0.14 0.23 14 6 0.00 0.05 -0.05 -0.07 -0.04 -0.03 -0.01 0.05 -0.06 15 1 0.00 -0.11 0.11 0.24 -0.18 -0.21 0.03 -0.13 0.09 16 1 0.22 -0.23 -0.11 -0.03 0.15 0.21 0.22 -0.20 -0.09 17 1 -0.22 0.11 0.23 0.03 0.18 0.10 -0.22 0.14 0.23 19 20 21 T2 T2 T2 Frequencies -- 1305.8764 1305.8764 1305.8764 Red. masses -- 2.0704 2.0704 2.0704 Frc consts -- 2.0802 2.0802 2.0802 IR Inten -- 1.0726 1.0726 1.0726 Atom AN X Y Z X Y Z X Y Z 1 7 0.20 -0.06 -0.08 -0.01 0.16 -0.16 0.10 0.14 0.14 2 6 -0.09 0.03 0.04 0.01 -0.08 0.07 -0.03 -0.05 -0.05 3 1 0.24 0.22 0.19 -0.01 0.19 -0.22 0.03 -0.01 -0.02 4 1 0.09 -0.10 -0.27 0.28 0.21 0.09 0.01 0.08 0.05 5 1 0.06 -0.28 -0.12 -0.28 -0.06 -0.20 0.00 0.05 0.07 6 6 -0.08 0.04 0.03 0.02 -0.06 0.06 -0.04 -0.06 -0.07 7 1 -0.07 -0.14 0.22 -0.03 0.12 -0.19 0.28 0.15 0.03 8 1 0.19 -0.15 -0.05 -0.04 0.18 -0.12 -0.22 -0.17 0.21 9 1 0.20 0.05 -0.24 -0.10 -0.12 0.12 0.10 0.26 0.10 10 6 -0.09 0.02 0.05 -0.01 -0.06 0.06 -0.04 -0.07 -0.06 11 1 0.21 -0.26 0.07 0.08 -0.10 0.10 0.11 0.10 0.26 12 1 0.19 -0.03 -0.17 0.02 0.12 -0.16 -0.22 0.21 -0.17 13 1 -0.07 0.24 -0.16 0.03 0.16 -0.11 0.28 0.04 0.15 14 6 -0.08 0.01 0.02 0.01 -0.08 0.08 -0.06 -0.06 -0.06 15 1 0.16 -0.09 -0.12 -0.01 0.21 -0.19 0.18 -0.18 -0.18 16 1 0.03 0.01 0.12 -0.28 0.20 0.07 0.06 0.13 0.26 17 1 0.06 0.11 -0.01 0.28 -0.09 -0.21 0.06 0.25 0.13 22 23 24 T2 T2 T2 Frequencies -- 1456.0521 1456.0521 1456.0521 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4270 1.4270 1.4270 IR Inten -- 5.9191 5.9191 5.9191 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.03 0.00 -0.03 -0.03 -0.04 0.00 0.00 2 6 0.00 -0.01 0.00 -0.05 -0.04 -0.04 -0.02 -0.03 -0.03 3 1 0.00 0.02 -0.02 0.35 0.17 0.17 0.21 0.10 0.10 4 1 0.02 0.01 0.00 0.17 0.34 0.15 0.09 0.23 0.12 5 1 -0.02 0.00 -0.01 0.17 0.15 0.34 0.09 0.12 0.23 6 6 0.04 0.04 -0.04 0.00 0.00 0.01 -0.02 -0.03 0.03 7 1 -0.17 -0.34 0.15 -0.01 0.01 -0.01 0.10 0.24 -0.13 8 1 -0.17 -0.15 0.34 0.03 0.01 -0.03 0.10 0.13 -0.24 9 1 -0.35 -0.17 0.17 0.02 -0.01 -0.03 0.22 0.10 -0.10 10 6 -0.04 0.04 -0.04 0.00 0.01 0.00 -0.02 0.03 -0.03 11 1 0.34 -0.16 0.16 0.00 -0.02 -0.02 0.23 -0.10 0.11 12 1 0.17 -0.33 0.14 0.02 -0.02 0.00 0.10 -0.25 0.13 13 1 0.16 -0.14 0.33 -0.02 0.00 0.00 0.11 -0.13 0.25 14 6 0.00 -0.01 0.00 0.04 -0.04 -0.04 -0.03 0.03 0.03 15 1 -0.01 0.02 -0.02 -0.33 0.16 0.16 0.24 -0.11 -0.11 16 1 -0.02 0.02 0.00 -0.16 0.32 0.14 0.11 -0.26 -0.14 17 1 0.01 0.01 0.00 -0.16 0.14 0.32 0.11 -0.14 -0.26 25 26 27 T1 T1 T1 Frequencies -- 1489.9184 1489.9184 1489.9184 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3649 1.3649 1.3649 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 -0.02 0.00 0.02 0.00 0.02 -0.02 3 1 0.14 0.19 -0.07 -0.14 0.07 -0.19 0.00 -0.25 0.25 4 1 -0.19 -0.14 0.07 0.25 0.00 -0.25 -0.07 0.14 0.19 5 1 -0.26 0.25 0.00 0.19 -0.07 0.14 0.07 -0.19 -0.14 6 6 -0.02 0.02 0.00 -0.02 0.00 -0.02 0.00 0.02 0.02 7 1 0.19 0.14 0.07 0.26 0.00 0.25 -0.07 0.14 -0.19 8 1 0.25 -0.25 0.00 0.19 -0.07 -0.14 0.07 -0.19 0.14 9 1 -0.14 -0.19 -0.07 -0.14 0.07 0.19 0.00 -0.25 -0.25 10 6 0.02 0.02 0.00 0.02 0.00 -0.02 0.00 -0.02 -0.02 11 1 0.14 -0.19 -0.07 0.14 0.07 0.19 0.00 0.25 0.25 12 1 -0.19 0.14 0.07 -0.26 0.00 0.25 -0.07 -0.14 0.19 13 1 -0.25 -0.25 0.00 -0.19 -0.07 -0.14 0.07 0.19 -0.14 14 6 -0.02 -0.02 0.00 0.02 0.00 0.02 0.00 -0.02 0.02 15 1 -0.14 0.19 -0.07 0.14 0.07 -0.19 0.00 0.25 -0.25 16 1 0.19 -0.14 0.07 -0.25 0.00 -0.25 -0.07 -0.14 -0.19 17 1 0.26 0.25 0.00 -0.19 -0.07 0.14 0.07 0.19 0.14 28 29 30 E E A1 Frequencies -- 1504.2549 1504.2549 1509.5852 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3788 1.3788 1.5771 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.02 0.02 -0.01 -0.01 0.04 0.04 0.04 3 1 0.01 -0.25 0.25 0.17 0.09 0.06 -0.24 -0.11 -0.11 4 1 -0.07 0.14 0.20 -0.25 -0.09 0.17 -0.11 -0.24 -0.11 5 1 0.05 -0.18 -0.15 -0.26 0.19 -0.08 -0.11 -0.11 -0.24 6 6 0.00 -0.02 -0.02 -0.02 0.01 -0.01 -0.04 -0.04 0.04 7 1 0.07 -0.14 0.20 0.25 0.09 0.17 0.11 0.24 -0.11 8 1 -0.05 0.18 -0.15 0.26 -0.19 -0.08 0.11 0.11 -0.24 9 1 -0.01 0.25 0.25 -0.17 -0.09 0.06 0.24 0.11 -0.11 10 6 0.00 0.02 0.02 -0.02 -0.01 0.01 -0.04 0.04 -0.04 11 1 -0.01 -0.25 -0.25 -0.17 0.09 -0.06 0.24 -0.11 0.11 12 1 0.07 0.14 -0.20 0.25 -0.09 -0.17 0.11 -0.24 0.11 13 1 -0.05 -0.18 0.15 0.26 0.19 0.08 0.11 -0.11 0.24 14 6 0.00 -0.02 0.02 0.02 0.01 0.01 0.04 -0.04 -0.04 15 1 0.01 0.25 -0.25 0.17 -0.09 -0.06 -0.24 0.11 0.11 16 1 -0.07 -0.14 -0.20 -0.25 0.09 -0.17 -0.11 0.24 0.11 17 1 0.05 0.18 0.15 -0.26 -0.19 0.08 -0.11 0.11 0.24 31 32 33 T2 T2 T2 Frequencies -- 1534.7279 1534.7279 1534.7279 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4680 1.4680 1.4680 IR Inten -- 53.1803 53.1803 53.1803 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 -0.04 0.02 -0.05 0.01 0.04 0.02 0.02 2 6 0.01 0.00 -0.02 0.01 -0.02 0.01 0.00 -0.01 -0.01 3 1 0.17 -0.11 0.27 0.14 0.29 -0.16 0.06 0.02 0.03 4 1 -0.26 0.04 0.30 -0.15 -0.22 -0.06 -0.10 -0.03 0.06 5 1 -0.19 -0.01 -0.21 -0.23 0.31 0.08 -0.09 0.05 -0.04 6 6 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 0.02 7 1 0.03 -0.13 0.15 -0.21 -0.19 -0.04 -0.23 0.05 -0.27 8 1 -0.04 0.14 -0.12 -0.26 0.28 -0.01 -0.17 -0.02 0.20 9 1 0.00 0.18 0.18 0.18 0.23 0.06 0.14 -0.11 -0.25 10 6 0.02 0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.02 0.00 11 1 0.17 0.10 0.26 -0.03 0.16 0.13 0.15 -0.25 -0.11 12 1 -0.26 -0.04 0.30 0.00 -0.11 0.09 -0.17 0.20 -0.02 13 1 -0.20 -0.01 -0.21 0.06 0.15 -0.09 -0.24 -0.28 0.05 14 6 0.00 0.01 -0.01 0.00 -0.01 0.02 0.02 0.01 0.01 15 1 0.00 -0.19 0.19 0.01 0.23 -0.23 0.23 -0.11 -0.10 16 1 0.02 0.13 0.15 -0.06 -0.15 -0.19 -0.31 0.12 -0.20 17 1 -0.05 -0.16 -0.12 0.03 0.18 0.16 -0.31 -0.20 0.11 34 35 36 T2 T2 T2 Frequencies -- 3087.4746 3087.4746 3087.4746 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7852 5.7852 5.7852 IR Inten -- 1.0717 1.0717 1.0717 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 3 1 0.17 -0.16 -0.16 0.17 -0.16 -0.16 0.18 -0.17 -0.17 4 1 -0.17 0.18 -0.17 -0.16 0.17 -0.16 -0.16 0.17 -0.16 5 1 -0.16 -0.16 0.17 -0.16 -0.16 0.17 -0.16 -0.16 0.17 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 7 1 -0.17 0.18 0.17 0.16 -0.17 -0.16 -0.16 0.17 0.16 8 1 -0.16 -0.16 -0.17 0.17 0.17 0.18 -0.16 -0.16 -0.17 9 1 0.17 -0.16 0.16 -0.17 0.16 -0.16 0.17 -0.17 0.17 10 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 11 1 -0.17 -0.16 0.16 0.17 0.16 -0.16 0.18 0.17 -0.17 12 1 0.17 0.17 0.17 -0.16 -0.17 -0.16 -0.16 -0.17 -0.16 13 1 0.16 -0.16 -0.17 -0.17 0.17 0.18 -0.16 0.16 0.17 14 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 15 1 -0.17 -0.16 -0.16 -0.17 -0.16 -0.16 0.18 0.17 0.17 16 1 0.17 0.18 -0.17 0.16 0.17 -0.16 -0.16 -0.17 0.16 17 1 0.16 -0.16 0.17 0.17 -0.17 0.18 -0.16 0.16 -0.17 37 38 39 A1 T1 T1 Frequencies -- 3094.6621 3189.3417 3189.3417 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8243 6.6449 6.6449 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.03 0.03 0.00 -0.03 0.00 0.03 3 1 0.17 -0.16 -0.16 0.20 -0.19 -0.20 0.21 -0.21 -0.20 4 1 -0.16 0.17 -0.16 0.20 -0.21 0.20 0.00 -0.01 0.01 5 1 -0.16 -0.16 0.17 -0.01 0.00 0.01 0.20 0.20 -0.21 6 6 -0.01 -0.01 0.01 0.03 -0.03 0.00 -0.03 0.00 -0.03 7 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 -0.01 0.00 0.00 8 1 0.16 0.16 0.17 0.00 -0.01 -0.01 0.20 0.20 0.21 9 1 -0.17 0.16 -0.16 -0.21 0.20 -0.21 0.20 -0.20 0.19 10 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 0.03 0.00 -0.03 11 1 -0.17 -0.16 0.16 0.21 0.20 -0.21 -0.20 -0.20 0.19 12 1 0.16 0.17 0.16 0.20 0.21 0.20 0.01 0.01 0.00 13 1 0.16 -0.16 -0.17 0.00 -0.01 -0.01 -0.20 0.20 0.21 14 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.03 0.00 0.03 15 1 0.17 0.16 0.16 -0.20 -0.19 -0.20 -0.21 -0.21 -0.20 16 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 0.00 0.00 0.01 17 1 -0.16 0.16 -0.17 0.01 0.00 0.01 -0.20 0.20 -0.21 40 41 42 T1 E E Frequencies -- 3189.3417 3190.1758 3190.1758 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6449 6.6557 6.6557 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.03 0.00 -0.03 0.03 0.04 -0.02 -0.02 3 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.24 0.23 0.23 4 1 -0.20 0.21 -0.20 -0.20 0.21 -0.19 -0.11 0.13 -0.12 5 1 0.20 0.20 -0.21 0.20 0.20 -0.21 -0.11 -0.12 0.12 6 6 0.00 -0.03 -0.03 0.00 0.03 0.03 -0.04 0.02 -0.02 7 1 -0.20 0.21 0.20 0.20 -0.21 -0.19 0.11 -0.13 -0.12 8 1 0.20 0.20 0.21 -0.20 -0.20 -0.21 0.11 0.12 0.12 9 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.24 -0.23 0.23 10 6 0.00 0.03 0.03 0.00 -0.03 -0.03 -0.04 -0.02 0.02 11 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.24 0.23 -0.23 12 1 -0.20 -0.21 -0.20 0.20 0.21 0.19 0.11 0.13 0.12 13 1 0.20 -0.20 -0.21 -0.20 0.20 0.21 0.11 -0.12 -0.12 14 6 0.00 0.03 -0.03 0.00 0.03 -0.03 0.04 0.02 0.02 15 1 0.00 0.00 -0.01 0.01 0.01 0.00 -0.24 -0.23 -0.23 16 1 -0.20 -0.21 0.20 -0.20 -0.21 0.19 -0.11 -0.13 0.12 17 1 0.20 -0.20 0.21 0.20 -0.20 0.21 -0.11 0.12 -0.12 43 44 45 T2 T2 T2 Frequencies -- 3194.3169 3194.3169 3194.3169 Red. masses -- 1.1087 1.1087 1.1087 Frc consts -- 6.6656 6.6656 6.6656 IR Inten -- 0.7848 0.7848 0.7848 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.02 -0.02 -0.01 0.04 0.04 -0.02 -0.02 3 1 0.11 -0.10 -0.11 0.14 -0.14 -0.13 -0.24 0.23 0.23 4 1 0.24 -0.25 0.24 -0.09 0.09 -0.09 -0.11 0.12 -0.12 5 1 -0.15 -0.14 0.15 0.21 0.21 -0.22 -0.11 -0.12 0.12 6 6 -0.02 0.04 0.01 0.02 0.02 0.04 0.04 -0.02 0.02 7 1 0.21 -0.22 -0.21 0.15 -0.15 -0.14 -0.11 0.12 0.12 8 1 -0.09 -0.08 -0.09 -0.24 -0.24 -0.25 -0.11 -0.12 -0.12 9 1 0.14 -0.13 0.14 -0.11 0.11 -0.10 -0.24 0.23 -0.23 10 6 0.02 0.04 0.01 -0.02 0.02 0.04 0.04 0.02 -0.02 11 1 -0.14 -0.13 0.13 0.11 0.11 -0.10 -0.24 -0.23 0.23 12 1 -0.21 -0.22 -0.21 -0.15 -0.15 -0.14 -0.11 -0.12 -0.12 13 1 0.09 -0.09 -0.09 0.24 -0.24 -0.25 -0.11 0.12 0.12 14 6 0.02 0.04 -0.02 0.02 -0.01 0.04 0.04 0.02 0.02 15 1 -0.11 -0.10 -0.11 -0.14 -0.14 -0.13 -0.24 -0.23 -0.23 16 1 -0.24 -0.25 0.24 0.09 0.09 -0.09 -0.11 -0.12 0.12 17 1 0.15 -0.14 0.15 -0.21 0.21 -0.22 -0.11 0.12 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.82887 390.82887 390.82887 X 0.99999 0.00000 -0.00504 Y 0.00504 0.00000 0.99999 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22162 Rotational constants (GHZ): 4.61773 4.61773 4.61773 Zero-point vibrational energy 431981.9 (Joules/Mol) 103.24615 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 314.62 456.53 456.53 456.53 523.08 (Kelvin) 523.08 658.76 658.76 658.76 1059.04 1357.45 1357.45 1357.45 1554.72 1554.72 1554.72 1709.24 1709.24 1878.86 1878.86 1878.86 2094.93 2094.93 2094.93 2143.66 2143.66 2143.66 2164.28 2164.28 2171.95 2208.13 2208.13 2208.13 4442.18 4442.18 4442.18 4452.52 4588.75 4588.75 4588.75 4589.95 4589.95 4595.90 4595.90 4595.90 Zero-point correction= 0.164533 (Hartree/Particle) Thermal correction to Energy= 0.171005 Thermal correction to Enthalpy= 0.171949 Thermal correction to Gibbs Free Energy= 0.138174 Sum of electronic and zero-point Energies= -214.016793 Sum of electronic and thermal Energies= -214.010322 Sum of electronic and thermal Enthalpies= -214.009378 Sum of electronic and thermal Free Energies= -214.043152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.580 71.084 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.530 18.618 11.605 Vibration 1 0.646 1.813 1.970 Vibration 2 0.704 1.641 1.324 Vibration 3 0.704 1.641 1.324 Vibration 4 0.704 1.641 1.324 Vibration 5 0.737 1.547 1.107 Vibration 6 0.737 1.547 1.107 Vibration 7 0.816 1.344 0.772 Vibration 8 0.816 1.344 0.772 Vibration 9 0.816 1.344 0.772 Q Log10(Q) Ln(Q) Total Bot 0.278181D-63 -63.555672 -146.342343 Total V=0 0.133105D+13 12.124193 27.916987 Vib (Bot) 0.152239D-74 -74.817473 -172.273598 Vib (Bot) 1 0.905065D+00 -0.043320 -0.099749 Vib (Bot) 2 0.593393D+00 -0.226658 -0.521898 Vib (Bot) 3 0.593393D+00 -0.226658 -0.521898 Vib (Bot) 4 0.593393D+00 -0.226658 -0.521898 Vib (Bot) 5 0.502962D+00 -0.298465 -0.687241 Vib (Bot) 6 0.502962D+00 -0.298465 -0.687241 Vib (Bot) 7 0.372136D+00 -0.429298 -0.988495 Vib (Bot) 8 0.372136D+00 -0.429298 -0.988495 Vib (Bot) 9 0.372136D+00 -0.429298 -0.988495 Vib (V=0) 0.728437D+01 0.862392 1.985731 Vib (V=0) 1 0.153399D+01 0.185824 0.427874 Vib (V=0) 2 0.127596D+01 0.105837 0.243700 Vib (V=0) 3 0.127596D+01 0.105837 0.243700 Vib (V=0) 4 0.127596D+01 0.105837 0.243700 Vib (V=0) 5 0.120920D+01 0.082500 0.189963 Vib (V=0) 6 0.120920D+01 0.082500 0.189963 Vib (V=0) 7 0.112329D+01 0.050490 0.116258 Vib (V=0) 8 0.112329D+01 0.050490 0.116258 Vib (V=0) 9 0.112329D+01 0.050490 0.116258 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728862D+04 3.862645 8.894069 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000084682 3 1 0.000107511 0.000062072 0.000015017 4 1 -0.000107511 0.000062072 0.000015017 5 1 0.000000000 -0.000124143 0.000015017 6 6 0.000000000 -0.000079839 -0.000028227 7 1 0.000107511 0.000006532 -0.000063527 8 1 0.000000000 -0.000055539 0.000112038 9 1 -0.000107511 0.000006532 -0.000063527 10 6 -0.000069142 0.000039919 -0.000028227 11 1 -0.000048098 -0.000096374 -0.000063527 12 1 -0.000048098 0.000027770 0.000112038 13 1 0.000059413 0.000089841 -0.000063527 14 6 0.000069142 0.000039919 -0.000028227 15 1 0.000048098 0.000027770 0.000112038 16 1 0.000048098 -0.000096374 -0.000063527 17 1 -0.000059413 0.000089841 -0.000063527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124143 RMS 0.000065129 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 --- 0.00182 0.00404 0.00404 0.00404 0.01092 Eigenvalues --- 0.01092 0.01730 0.01730 0.01730 0.05315 Eigenvalues --- 0.06418 0.06418 0.06418 0.06917 0.06917 Eigenvalues --- 0.06917 0.07933 0.07933 0.10851 0.10851 Eigenvalues --- 0.10851 0.11253 0.11253 0.11253 0.13280 Eigenvalues --- 0.13280 0.19528 0.19528 0.19528 0.23888 Eigenvalues --- 0.42310 0.42310 0.42310 0.61515 0.66973 Eigenvalues --- 0.66973 0.66973 0.77904 0.77904 0.77904 Eigenvalues --- 0.90632 0.90632 0.90632 0.94097 0.94097 Angle between quadratic step and forces= 49.50 degrees. ClnCor: largest displacement from symmetrization is 1.42D-11 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.86D-15 for atom 8. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.85224 0.00008 0.00000 0.00029 0.00029 2.85253 X3 -1.68814 0.00011 0.00000 0.00042 0.00042 -1.68772 Y3 -0.97465 0.00006 0.00000 0.00024 0.00024 -0.97441 Z3 3.51940 0.00002 0.00000 0.00075 0.00075 3.52015 X4 1.68814 -0.00011 0.00000 -0.00042 -0.00042 1.68772 Y4 -0.97465 0.00006 0.00000 0.00024 0.00024 -0.97441 Z4 3.51940 0.00002 0.00000 0.00075 0.00075 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 1.94929 -0.00012 0.00000 -0.00048 -0.00048 1.94881 Z5 3.51940 0.00002 0.00000 0.00075 0.00075 3.52015 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -2.68911 -0.00008 0.00000 -0.00027 -0.00027 -2.68939 Z6 -0.95075 -0.00003 0.00000 -0.00010 -0.00010 -0.95084 X7 -1.68814 0.00011 0.00000 0.00042 0.00042 -1.68772 Y7 -3.64301 0.00001 0.00000 -0.00063 -0.00063 -3.64364 Z7 -0.25423 -0.00006 0.00000 -0.00048 -0.00048 -0.25471 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.66836 -0.00006 0.00000 -0.00087 -0.00087 -2.66923 Z8 -3.01095 0.00011 0.00000 0.00020 0.00020 -3.01074 X9 1.68814 -0.00011 0.00000 -0.00042 -0.00042 1.68772 Y9 -3.64301 0.00001 0.00000 -0.00063 -0.00063 -3.64364 Z9 -0.25423 -0.00006 0.00000 -0.00048 -0.00048 -0.25471 X10 -2.32884 -0.00007 0.00000 -0.00024 -0.00024 -2.32908 Y10 1.34456 0.00004 0.00000 0.00014 0.00014 1.34469 Z10 -0.95075 -0.00003 0.00000 -0.00010 -0.00010 -0.95084 X11 -2.31087 -0.00005 0.00000 -0.00075 -0.00075 -2.31162 Y11 3.28347 -0.00010 0.00000 -0.00005 -0.00005 3.28343 Z11 -0.25423 -0.00006 0.00000 -0.00048 -0.00048 -0.25471 X12 -2.31087 -0.00005 0.00000 -0.00075 -0.00075 -2.31162 Y12 1.33418 0.00003 0.00000 0.00043 0.00043 1.33461 Z12 -3.01095 0.00011 0.00000 0.00020 0.00020 -3.01074 X13 -3.99901 0.00006 0.00000 -0.00034 -0.00034 -3.99934 Y13 0.35953 0.00009 0.00000 0.00067 0.00067 0.36021 Z13 -0.25423 -0.00006 0.00000 -0.00048 -0.00048 -0.25471 X14 2.32884 0.00007 0.00000 0.00024 0.00024 2.32908 Y14 1.34456 0.00004 0.00000 0.00014 0.00014 1.34469 Z14 -0.95075 -0.00003 0.00000 -0.00010 -0.00010 -0.95084 X15 2.31087 0.00005 0.00000 0.00075 0.00075 2.31162 Y15 1.33418 0.00003 0.00000 0.00043 0.00043 1.33461 Z15 -3.01095 0.00011 0.00000 0.00020 0.00020 -3.01074 X16 2.31087 0.00005 0.00000 0.00075 0.00075 2.31162 Y16 3.28347 -0.00010 0.00000 -0.00005 -0.00005 3.28343 Z16 -0.25423 -0.00006 0.00000 -0.00048 -0.00048 -0.25471 X17 3.99901 -0.00006 0.00000 0.00034 0.00034 3.99934 Y17 0.35953 0.00009 0.00000 0.00067 0.00067 0.36021 Z17 -0.25423 -0.00006 0.00000 -0.00048 -0.00048 -0.25471 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-4.744452D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-038|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| QX5117|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||Title Card Required||1,1|N,0.,-0.0000000007,0.0000000014|C,- 0.000000001,-0.0000000007,1.50933847|H,-0.8933241199,-0.5157609201,1.8 6238791|H,0.8933241166,-0.5157609215,1.8623879112|H,-0.0000000005,1.03 15218396,1.8623879106|C,-0.0000000008,-1.4230179557,-0.5031128215|H,-0 .8933241196,-1.9277964665,-0.1345319101|H,0.,-1.412035547,-1.593324085 9|H,0.8933241168,-1.9277964678,-0.1345319089|C,-1.2323696982,0.7115089 778,-0.5031128223|H,-1.2228586527,1.7375396137,-0.1345319104|H,-1.2228 586525,0.7060177734,-1.5933240868|H,-2.1161827722,0.190256854,-0.13453 1911|C,1.2323697,0.7115089758,-0.5031128206|H,1.2228586558,0.706017771 5,-1.5933240851|H,1.2228586556,1.7375396118,-0.1345319087|H,2.11618277 26,0.1902568507,-0.1345319081||Version=EM64W-G09RevD.01|State=1-A1|HF= 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:03:51 2019.