Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11548. 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 23-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp2517\Comp Labs Y2 Inorganic\NR4+\jp2517_nr4_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=-5,75=-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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- NR4+ Frequency -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.87143 0.87143 0.87143 H 1.49634 0.23295 1.49634 H 1.49634 1.49634 0.23295 H 0.23295 1.49634 1.49634 C -0.87143 -0.87143 0.87143 H -1.49634 -0.23295 1.49634 H -1.49634 -1.49634 0.23295 H -0.23295 -1.49634 1.49634 C -0.87143 0.87143 -0.87143 H -0.23295 1.49634 -1.49634 H -1.49634 0.23295 -1.49634 H -1.49634 1.49634 -0.23295 C 0.87143 -0.87143 -0.87143 H 1.49634 -1.49634 -0.23295 H 0.23295 -1.49634 -1.49634 H 1.49634 -0.23295 -1.49634 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 0.871427 0.871427 0.871427 3 1 0 1.496336 0.232946 1.496336 4 1 0 1.496336 1.496336 0.232946 5 1 0 0.232946 1.496336 1.496336 6 6 0 -0.871427 -0.871427 0.871427 7 1 0 -1.496336 -0.232946 1.496336 8 1 0 -1.496336 -1.496336 0.232946 9 1 0 -0.232946 -1.496336 1.496336 10 6 0 -0.871427 0.871427 -0.871427 11 1 0 -0.232946 1.496336 -1.496336 12 1 0 -1.496336 0.232946 -1.496336 13 1 0 -1.496336 1.496336 -0.232946 14 6 0 0.871427 -0.871427 -0.871427 15 1 0 1.496336 -1.496336 -0.232946 16 1 0 0.232946 -1.496336 -1.496336 17 1 0 1.496336 -0.232946 -1.496336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509356 0.000000 3 H 2.128921 1.090266 0.000000 4 H 2.128921 1.090266 1.786703 0.000000 5 H 2.128921 1.090266 1.786703 1.786703 0.000000 6 C 1.509356 2.464768 2.686346 3.408850 2.686346 7 H 2.128921 2.686346 3.028719 3.680035 2.445574 8 H 2.128921 3.408850 3.680035 4.232277 3.680035 9 H 2.128921 2.686346 2.445574 3.680035 3.028719 10 C 1.509356 2.464768 3.408850 2.686346 2.686346 11 H 2.128921 2.686346 3.680035 2.445574 3.028719 12 H 2.128921 3.408850 4.232277 3.680035 3.680035 13 H 2.128921 2.686346 3.680035 3.028719 2.445574 14 C 1.509356 2.464768 2.686346 2.686346 3.408850 15 H 2.128921 2.686346 2.445574 3.028719 3.680035 16 H 2.128921 3.408850 3.680035 3.680035 4.232277 17 H 2.128921 2.686346 3.028719 2.445574 3.680035 6 7 8 9 10 6 C 0.000000 7 H 1.090266 0.000000 8 H 1.090266 1.786703 0.000000 9 H 1.090266 1.786703 1.786703 0.000000 10 C 2.464768 2.686346 2.686346 3.408850 0.000000 11 H 3.408850 3.680035 3.680035 4.232277 1.090266 12 H 2.686346 3.028719 2.445574 3.680035 1.090266 13 H 2.686346 2.445574 3.028719 3.680035 1.090266 14 C 2.464768 3.408850 2.686346 2.686346 2.464768 15 H 2.686346 3.680035 3.028719 2.445574 3.408850 16 H 2.686346 3.680035 2.445574 3.028719 2.686346 17 H 3.408850 4.232277 3.680035 3.680035 2.686346 11 12 13 14 15 11 H 0.000000 12 H 1.786703 0.000000 13 H 1.786703 1.786703 0.000000 14 C 2.686346 2.686346 3.408850 0.000000 15 H 3.680035 3.680035 4.232277 1.090266 0.000000 16 H 3.028719 2.445574 3.680035 1.090266 1.786703 17 H 2.445574 3.028719 3.680035 1.090266 1.786703 16 17 16 H 0.000000 17 H 1.786703 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 0.871427 0.871427 0.871427 3 1 0 1.496336 0.232946 1.496336 4 1 0 1.496336 1.496336 0.232946 5 1 0 0.232946 1.496336 1.496336 6 6 0 -0.871427 -0.871427 0.871427 7 1 0 -1.496336 -0.232946 1.496336 8 1 0 -1.496336 -1.496336 0.232946 9 1 0 -0.232946 -1.496336 1.496336 10 6 0 -0.871427 0.871427 -0.871427 11 1 0 -0.232946 1.496336 -1.496336 12 1 0 -1.496336 0.232946 -1.496336 13 1 0 -1.496336 1.496336 -0.232946 14 6 0 0.871427 -0.871427 -0.871427 15 1 0 1.496336 -1.496336 -0.232946 16 1 0 0.232946 -1.496336 -1.496336 17 1 0 1.496336 -0.232946 -1.496336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177313 4.6177313 4.6177313 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 213.0926472618 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -214.181284120 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -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=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.46D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 10 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.11D-06. 4 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.81D-14 4.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.95D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92555 -0.92555 -0.92555 -0.80743 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58032 -0.58032 -0.58032 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06665 -0.06665 -0.06665 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01166 -0.01166 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29683 0.37134 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67960 Alpha virt. eigenvalues -- 0.72999 0.73113 0.73113 0.73113 0.73820 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30290 Alpha virt. eigenvalues -- 1.30290 1.30290 1.58820 1.61886 1.61886 Alpha virt. eigenvalues -- 1.61886 1.63903 1.63903 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82218 1.82218 1.82218 1.83656 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90601 1.91305 Alpha virt. eigenvalues -- 1.91305 1.91305 1.92354 1.92354 2.10491 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21816 2.21816 2.21816 Alpha virt. eigenvalues -- 2.40714 2.40714 2.44135 2.44135 2.44135 Alpha virt. eigenvalues -- 2.47225 2.47827 2.47827 2.47827 2.66388 Alpha virt. eigenvalues -- 2.66388 2.66388 2.71253 2.71253 2.75262 Alpha virt. eigenvalues -- 2.75262 2.75262 2.95957 3.03736 3.03736 Alpha virt. eigenvalues -- 3.03736 3.20504 3.20504 3.20504 3.23309 Alpha virt. eigenvalues -- 3.23309 3.23309 3.32435 3.32435 3.96334 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780472 0.240672 -0.028843 -0.028843 -0.028843 0.240672 2 C 0.240672 4.928779 0.390107 0.390107 0.390107 -0.045934 3 H -0.028843 0.390107 0.499912 -0.023032 -0.023032 -0.002992 4 H -0.028843 0.390107 -0.023032 0.499912 -0.023032 0.003863 5 H -0.028843 0.390107 -0.023032 -0.023032 0.499912 -0.002992 6 C 0.240672 -0.045934 -0.002992 0.003863 -0.002992 4.928779 7 H -0.028843 -0.002992 -0.000389 0.000010 0.003157 0.390107 8 H -0.028843 0.003863 0.000010 -0.000192 0.000010 0.390107 9 H -0.028843 -0.002992 0.003157 0.000010 -0.000389 0.390107 10 C 0.240672 -0.045934 0.003863 -0.002992 -0.002992 -0.045934 11 H -0.028843 -0.002992 0.000010 0.003157 -0.000389 0.003863 12 H -0.028843 0.003863 -0.000192 0.000010 0.000010 -0.002992 13 H -0.028843 -0.002992 0.000010 -0.000389 0.003157 -0.002992 14 C 0.240672 -0.045934 -0.002992 -0.002992 0.003863 -0.045934 15 H -0.028843 -0.002992 0.003157 -0.000389 0.000010 -0.002992 16 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002992 17 H -0.028843 -0.002992 -0.000389 0.003157 0.000010 0.003863 7 8 9 10 11 12 1 N -0.028843 -0.028843 -0.028843 0.240672 -0.028843 -0.028843 2 C -0.002992 0.003863 -0.002992 -0.045934 -0.002992 0.003863 3 H -0.000389 0.000010 0.003157 0.003863 0.000010 -0.000192 4 H 0.000010 -0.000192 0.000010 -0.002992 0.003157 0.000010 5 H 0.003157 0.000010 -0.000389 -0.002992 -0.000389 0.000010 6 C 0.390107 0.390107 0.390107 -0.045934 0.003863 -0.002992 7 H 0.499912 -0.023032 -0.023032 -0.002992 0.000010 -0.000389 8 H -0.023032 0.499912 -0.023032 -0.002992 0.000010 0.003157 9 H -0.023032 -0.023032 0.499912 0.003863 -0.000192 0.000010 10 C -0.002992 -0.002992 0.003863 4.928779 0.390107 0.390107 11 H 0.000010 0.000010 -0.000192 0.390107 0.499912 -0.023032 12 H -0.000389 0.003157 0.000010 0.390107 -0.023032 0.499912 13 H 0.003157 -0.000389 0.000010 0.390107 -0.023032 -0.023032 14 C 0.003863 -0.002992 -0.002992 -0.045934 -0.002992 -0.002992 15 H 0.000010 -0.000389 0.003157 0.003863 0.000010 0.000010 16 H 0.000010 0.003157 -0.000389 -0.002992 -0.000389 0.003157 17 H -0.000192 0.000010 0.000010 -0.002992 0.003157 -0.000389 13 14 15 16 17 1 N -0.028843 0.240672 -0.028843 -0.028843 -0.028843 2 C -0.002992 -0.045934 -0.002992 0.003863 -0.002992 3 H 0.000010 -0.002992 0.003157 0.000010 -0.000389 4 H -0.000389 -0.002992 -0.000389 0.000010 0.003157 5 H 0.003157 0.003863 0.000010 -0.000192 0.000010 6 C -0.002992 -0.045934 -0.002992 -0.002992 0.003863 7 H 0.003157 0.003863 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002992 -0.000389 0.003157 0.000010 9 H 0.000010 -0.002992 0.003157 -0.000389 0.000010 10 C 0.390107 -0.045934 0.003863 -0.002992 -0.002992 11 H -0.023032 -0.002992 0.000010 -0.000389 0.003157 12 H -0.023032 -0.002992 0.000010 0.003157 -0.000389 13 H 0.499912 0.003863 -0.000192 0.000010 0.000010 14 C 0.003863 4.928779 0.390107 0.390107 0.390107 15 H -0.000192 0.390107 0.499912 -0.023032 -0.023032 16 H 0.000010 0.390107 -0.023032 0.499912 -0.023032 17 H 0.000010 0.390107 -0.023032 -0.023032 0.499912 Mulliken charges: 1 1 N -0.397042 2 C -0.195609 3 H 0.181623 4 H 0.181623 5 H 0.181623 6 C -0.195609 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 C -0.195609 11 H 0.181623 12 H 0.181623 13 H 0.181623 14 C -0.195609 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397042 2 C 0.349260 6 C 0.349260 10 C 0.349260 14 C 0.349260 APT charges: 1 1 N -0.362811 2 C 0.190873 3 H 0.049943 4 H 0.049943 5 H 0.049943 6 C 0.190873 7 H 0.049943 8 H 0.049943 9 H 0.049943 10 C 0.190873 11 H 0.049943 12 H 0.049943 13 H 0.049943 14 C 0.190873 15 H 0.049943 16 H 0.049943 17 H 0.049943 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362811 2 C 0.340703 6 C 0.340703 10 C 0.340703 14 C 0.340703 Electronic spatial extent (au): = 447.1042 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= -25.8389 YY= -25.8389 ZZ= -25.8389 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= 0.9829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0922 YYYY= -181.0922 ZZZZ= -181.0922 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9833 XXZZ= -53.9833 YYZZ= -53.9833 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130926472618D+02 E-N=-9.116449390130D+02 KE= 2.120109114809D+02 Symmetry A KE= 8.621727352115D+01 Symmetry B1 KE= 4.193121265326D+01 Symmetry B2 KE= 4.193121265326D+01 Symmetry B3 KE= 4.193121265326D+01 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.545 0.000 63.545 0.000 0.000 63.545 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 -0.0004 0.0003 22.7128 22.7128 22.7128 Low frequencies --- 190.7454 294.0627 294.0627 Diagonal vibrational polarizability: 1.3977428 1.3977428 1.3977428 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 -- 190.7454 294.0600 294.0600 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0216 0.0526 0.0526 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 0.02 0.00 -0.02 -0.02 0.02 0.00 3 1 0.20 0.00 -0.20 -0.18 0.00 0.18 -0.21 0.03 0.21 4 1 -0.20 0.20 0.00 0.21 -0.21 -0.03 0.17 -0.17 0.00 5 1 0.00 -0.20 0.20 0.03 0.21 -0.21 -0.03 0.21 -0.21 6 6 0.00 0.00 0.00 0.02 0.00 0.02 0.02 -0.02 0.00 7 1 -0.20 0.00 -0.20 -0.18 0.00 -0.18 0.22 -0.03 0.22 8 1 0.20 -0.20 0.00 0.21 -0.21 0.03 -0.19 0.19 0.00 9 1 0.00 0.20 0.20 0.03 0.21 0.21 0.03 -0.22 -0.22 10 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 -0.02 0.00 11 1 0.00 -0.20 -0.20 -0.03 0.21 0.22 -0.03 -0.21 -0.21 12 1 -0.20 0.00 0.20 0.18 0.00 -0.18 -0.21 -0.03 0.21 13 1 0.20 0.20 0.00 -0.22 -0.21 0.03 0.18 0.18 0.00 14 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 0.02 0.00 15 1 -0.20 -0.20 0.00 -0.22 -0.21 -0.03 -0.19 -0.19 0.00 16 1 0.00 0.20 -0.20 -0.03 0.21 -0.22 0.03 0.22 -0.22 17 1 0.20 0.00 0.20 0.18 0.00 0.18 0.22 0.03 0.22 4 5 6 T1 E E Frequencies -- 294.0600 362.0422 362.0422 Red. masses -- 1.0331 2.3485 2.3485 Frc consts -- 0.0526 0.1814 0.1814 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 -0.09 -0.05 0.14 -0.11 0.13 -0.03 3 1 0.22 0.03 -0.22 -0.16 -0.10 0.16 -0.05 0.28 0.06 4 1 -0.22 0.22 -0.03 -0.02 0.04 0.29 -0.17 0.17 -0.05 5 1 0.00 -0.19 0.19 -0.19 -0.13 0.13 -0.23 0.11 -0.12 6 6 0.00 0.02 0.02 0.09 0.05 0.14 0.11 -0.13 -0.03 7 1 0.21 0.03 0.21 0.16 0.10 0.16 0.05 -0.28 0.06 8 1 -0.21 0.21 0.03 0.02 -0.04 0.29 0.17 -0.17 -0.05 9 1 0.00 -0.18 -0.18 0.19 0.13 0.13 0.23 -0.11 -0.12 10 6 0.00 -0.02 -0.02 0.09 -0.05 -0.14 0.11 0.13 0.03 11 1 0.00 0.19 0.19 0.19 -0.13 -0.13 0.23 0.11 0.12 12 1 0.22 -0.03 -0.22 0.16 -0.10 -0.16 0.05 0.28 -0.06 13 1 -0.22 -0.22 -0.03 0.02 0.04 -0.29 0.17 0.17 0.05 14 6 0.00 -0.02 0.02 -0.09 0.05 -0.14 -0.11 -0.13 0.03 15 1 -0.21 -0.21 0.03 -0.02 -0.04 -0.29 -0.17 -0.17 0.05 16 1 0.00 0.17 -0.17 -0.19 0.13 -0.13 -0.23 -0.11 0.12 17 1 0.21 -0.03 0.21 -0.16 0.10 -0.16 -0.05 -0.28 -0.06 7 8 9 T2 T2 T2 Frequencies -- 456.4925 456.4925 456.4925 Red. masses -- 2.3679 2.3679 2.3679 Frc consts -- 0.2907 0.2907 0.2907 IR Inten -- 0.2520 0.2520 0.2520 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 0.15 -0.04 0.14 0.00 0.14 0.04 0.03 2 6 0.10 0.09 -0.05 0.11 -0.05 0.07 0.03 0.12 0.13 3 1 0.21 0.18 -0.06 0.02 -0.26 -0.05 0.01 0.17 0.20 4 1 0.00 -0.03 -0.27 0.21 -0.09 0.13 0.03 0.19 0.20 5 1 0.22 0.21 -0.04 0.26 -0.03 0.20 -0.12 0.04 0.06 6 6 -0.11 -0.12 0.01 0.11 -0.05 -0.08 -0.01 0.08 -0.14 7 1 -0.20 -0.21 0.01 0.01 -0.27 0.05 -0.06 0.09 -0.21 8 1 -0.02 -0.04 -0.17 0.21 -0.09 -0.14 0.03 0.19 -0.28 9 1 -0.17 -0.21 -0.01 0.25 -0.03 -0.20 -0.19 -0.04 -0.07 10 6 0.12 -0.09 -0.03 -0.10 0.01 -0.14 -0.03 -0.13 0.07 11 1 0.25 -0.20 -0.01 -0.13 -0.03 -0.21 -0.23 -0.05 -0.06 12 1 0.21 -0.15 -0.06 0.01 -0.16 -0.07 0.01 -0.28 0.19 13 1 0.03 0.03 -0.24 -0.19 0.03 -0.25 -0.08 -0.21 0.10 14 6 -0.10 0.13 -0.01 -0.10 0.01 0.14 -0.07 -0.09 -0.08 15 1 0.01 0.04 -0.20 -0.20 0.03 0.24 -0.09 -0.21 -0.17 16 1 -0.15 0.21 -0.04 -0.13 -0.02 0.20 -0.30 0.02 0.04 17 1 -0.20 0.25 0.01 0.00 -0.15 0.07 -0.07 -0.21 -0.20 10 11 12 A1 T2 T2 Frequencies -- 736.0954 941.1123 941.1123 Red. masses -- 4.0029 2.6866 2.6866 Frc consts -- 1.2779 1.4020 1.4020 IR Inten -- 0.0000 21.7785 21.7785 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.09 0.21 0.07 0.19 -0.04 -0.13 2 6 -0.15 -0.15 -0.15 -0.13 -0.10 -0.14 0.04 -0.02 -0.04 3 1 -0.15 -0.14 -0.15 -0.19 -0.19 -0.18 -0.04 0.07 0.13 4 1 -0.15 -0.15 -0.14 0.00 -0.07 0.02 0.09 0.20 0.21 5 1 -0.14 -0.15 -0.15 -0.01 -0.09 -0.02 -0.29 -0.23 -0.18 6 6 0.15 0.15 -0.15 -0.07 -0.04 0.11 -0.07 -0.13 0.09 7 1 0.15 0.14 -0.15 -0.24 -0.24 0.16 0.06 0.16 -0.09 8 1 0.15 0.15 -0.14 0.13 0.07 -0.19 -0.17 -0.05 0.11 9 1 0.14 0.15 -0.15 -0.06 -0.14 0.00 -0.20 -0.13 0.22 10 6 0.15 -0.15 0.15 0.04 0.03 0.04 0.01 0.03 -0.08 11 1 0.14 -0.15 0.15 -0.15 0.03 -0.17 -0.26 0.24 -0.15 12 1 0.15 -0.14 0.15 0.21 -0.30 0.22 -0.11 0.02 0.05 13 1 0.15 -0.15 0.14 -0.16 0.00 -0.12 0.11 -0.19 0.24 14 6 -0.15 0.15 0.15 0.10 -0.03 -0.06 -0.10 0.14 0.12 15 1 -0.15 0.15 0.14 -0.02 -0.13 -0.04 -0.14 0.06 0.08 16 1 -0.14 0.15 0.15 -0.20 0.08 0.15 -0.17 0.14 0.19 17 1 -0.15 0.14 0.15 0.16 -0.26 -0.24 -0.02 -0.07 -0.01 13 14 15 T2 T1 T1 Frequencies -- 941.1123 1078.1840 1078.1840 Red. masses -- 2.6866 1.1941 1.1941 Frc consts -- 1.4020 0.8178 0.8178 IR Inten -- 21.7785 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.11 -0.11 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.10 -0.03 0.00 -0.05 0.05 0.05 -0.05 0.00 3 1 0.15 0.23 0.11 0.22 0.23 0.11 0.11 0.23 0.22 4 1 -0.23 -0.12 -0.22 -0.22 -0.11 -0.23 -0.11 0.11 0.00 5 1 -0.10 -0.02 -0.17 0.00 0.11 -0.11 -0.23 -0.11 -0.22 6 6 0.11 0.05 -0.03 0.00 -0.05 -0.05 -0.05 0.05 0.00 7 1 0.02 0.10 -0.17 0.22 0.23 -0.11 -0.11 -0.23 0.22 8 1 0.12 0.23 -0.22 -0.22 -0.11 0.23 0.11 -0.11 0.00 9 1 -0.23 -0.15 0.11 0.00 0.11 0.11 0.23 0.11 -0.22 10 6 -0.14 0.14 -0.12 0.00 0.05 0.05 0.05 0.05 0.00 11 1 -0.03 0.05 -0.09 0.00 -0.11 -0.11 -0.23 0.11 -0.22 12 1 -0.05 0.03 -0.09 0.22 -0.23 0.11 0.11 -0.23 0.22 13 1 -0.15 0.15 -0.14 -0.22 0.11 -0.23 -0.11 -0.11 0.00 14 6 0.01 -0.02 0.06 0.00 0.05 -0.05 -0.05 -0.05 0.00 15 1 0.20 -0.20 -0.29 -0.22 0.11 0.23 0.11 0.11 0.00 16 1 -0.15 0.18 0.04 0.00 -0.11 0.11 0.23 -0.11 -0.22 17 1 -0.18 0.15 0.04 0.22 -0.23 -0.11 -0.11 0.23 0.22 16 17 18 T1 E E Frequencies -- 1078.1840 1184.8385 1184.8385 Red. masses -- 1.1941 1.3047 1.3047 Frc consts -- 0.8178 1.0791 1.0791 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 0.05 0.00 -0.05 -0.05 0.07 -0.02 -0.05 -0.01 0.06 3 1 -0.11 0.00 0.11 -0.17 -0.24 -0.21 0.15 0.05 -0.07 4 1 0.11 0.22 0.23 0.17 -0.05 0.08 -0.15 -0.22 -0.23 5 1 -0.23 -0.22 -0.11 0.17 0.05 0.21 0.18 0.22 0.07 6 6 0.05 0.00 0.05 0.05 -0.07 -0.02 0.05 0.01 0.06 7 1 -0.11 0.00 -0.11 0.17 0.24 -0.21 -0.15 -0.05 -0.07 8 1 0.11 0.22 -0.23 -0.17 0.05 0.08 0.15 0.22 -0.23 9 1 -0.23 -0.22 0.11 -0.17 -0.05 0.21 -0.18 -0.22 0.07 10 6 -0.05 0.00 0.05 0.05 0.07 0.02 0.05 -0.01 -0.06 11 1 0.23 -0.22 0.11 -0.17 0.05 -0.21 -0.18 0.22 -0.07 12 1 0.11 0.00 -0.11 0.17 -0.24 0.21 -0.15 0.05 0.07 13 1 -0.11 0.22 -0.23 -0.17 -0.05 -0.08 0.15 -0.22 0.23 14 6 -0.05 0.00 -0.05 -0.05 -0.07 0.02 -0.05 0.01 -0.06 15 1 -0.11 0.22 0.23 0.17 0.05 -0.08 -0.15 0.22 0.23 16 1 0.23 -0.22 -0.11 0.17 -0.05 -0.21 0.18 -0.22 -0.07 17 1 0.11 0.00 0.11 -0.17 0.24 0.21 0.15 -0.05 0.07 19 20 21 T2 T2 T2 Frequencies -- 1305.9081 1305.9081 1305.9081 Red. masses -- 2.0674 2.0674 2.0674 Frc consts -- 2.0773 2.0773 2.0773 IR Inten -- 1.0853 1.0853 1.0853 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.18 -0.13 -0.14 0.09 0.15 0.17 0.09 0.11 2 6 0.01 -0.09 0.06 0.07 -0.04 -0.07 -0.06 -0.02 -0.03 3 1 0.27 0.22 0.12 -0.12 0.09 0.26 0.02 0.01 -0.07 4 1 -0.29 -0.03 -0.18 -0.02 0.28 0.16 0.04 -0.06 0.03 5 1 -0.03 0.17 -0.23 -0.21 -0.23 -0.16 0.11 0.05 0.07 6 6 0.03 -0.07 0.05 0.06 -0.06 -0.06 -0.07 -0.04 -0.06 7 1 0.00 0.15 -0.20 0.18 0.18 -0.17 0.23 0.07 0.13 8 1 -0.09 0.17 -0.08 -0.25 0.06 0.13 -0.13 -0.23 0.19 9 1 -0.11 -0.09 0.16 -0.12 0.07 0.25 0.17 0.27 -0.01 10 6 -0.01 -0.07 0.04 0.06 -0.04 -0.08 -0.07 -0.06 -0.04 11 1 0.07 -0.06 0.13 -0.16 0.28 0.03 0.17 0.00 0.26 12 1 -0.01 0.13 -0.16 -0.26 0.09 0.11 -0.13 0.18 -0.22 13 1 0.07 0.14 -0.07 0.16 -0.23 0.22 0.23 0.12 0.08 14 6 0.01 -0.08 0.07 0.05 -0.02 -0.05 -0.08 -0.04 -0.05 15 1 0.28 -0.07 -0.19 -0.06 0.00 0.08 0.06 0.28 0.13 16 1 0.00 0.20 -0.21 -0.07 -0.01 0.06 0.23 -0.21 -0.20 17 1 -0.28 0.21 0.08 0.04 0.00 -0.03 0.08 0.11 0.28 22 23 24 T2 T2 T2 Frequencies -- 1455.7742 1455.7742 1455.7742 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4287 1.4287 1.4287 IR Inten -- 5.4697 5.4697 5.4697 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.04 -0.04 0.00 -0.01 0.00 -0.04 0.00 2 6 -0.02 -0.02 -0.02 -0.03 -0.04 -0.04 -0.03 -0.03 -0.03 3 1 0.10 0.17 0.07 0.13 0.29 0.15 0.11 0.24 0.11 4 1 0.08 0.07 0.16 0.12 0.15 0.29 0.13 0.11 0.25 5 1 0.18 0.10 0.07 0.28 0.13 0.12 0.25 0.10 0.13 6 6 0.04 0.04 -0.03 -0.02 -0.02 0.02 -0.03 -0.03 0.03 7 1 -0.15 -0.30 0.13 0.06 0.17 -0.10 0.11 0.24 -0.11 8 1 -0.13 -0.13 0.28 0.07 0.10 -0.17 0.13 0.11 -0.25 9 1 -0.29 -0.15 0.12 0.15 0.07 -0.07 0.25 0.10 -0.13 10 6 -0.02 0.02 -0.02 -0.03 0.04 -0.04 0.03 -0.02 0.03 11 1 0.17 -0.10 0.07 0.29 -0.14 0.13 -0.24 0.10 -0.13 12 1 0.10 -0.17 0.06 0.13 -0.30 0.15 -0.10 0.22 -0.10 13 1 0.08 -0.07 0.16 0.13 -0.16 0.30 -0.13 0.10 -0.23 14 6 0.04 -0.04 -0.03 -0.02 0.02 0.03 0.03 -0.02 -0.03 15 1 -0.13 0.14 0.29 0.08 -0.10 -0.18 -0.13 0.10 0.24 16 1 -0.29 0.15 0.13 0.17 -0.07 -0.08 -0.24 0.10 0.13 17 1 -0.15 0.30 0.13 0.07 -0.18 -0.10 -0.10 0.22 0.10 25 26 27 T1 T1 T1 Frequencies -- 1487.5887 1487.5887 1487.5887 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3607 1.3607 1.3607 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 0.00 0.02 -0.02 -0.02 0.00 0.02 3 1 -0.19 -0.14 0.07 -0.07 0.14 0.19 0.25 0.00 -0.25 4 1 -0.25 0.25 0.00 0.07 -0.19 -0.14 0.19 -0.07 0.14 5 1 0.14 0.18 -0.07 0.00 -0.26 0.26 -0.14 0.07 -0.19 6 6 -0.02 0.02 0.00 0.00 0.02 0.02 -0.02 0.00 -0.02 7 1 0.19 0.14 0.07 -0.07 0.14 -0.19 0.25 0.00 0.25 8 1 0.26 -0.26 0.00 0.06 -0.18 0.14 0.19 -0.07 -0.14 9 1 -0.14 -0.19 -0.07 0.00 -0.25 -0.25 -0.14 0.07 0.19 10 6 0.02 0.02 0.00 0.00 -0.02 -0.02 0.02 0.00 -0.02 11 1 0.14 -0.18 -0.06 0.00 0.26 0.25 0.14 0.07 0.19 12 1 -0.19 0.14 0.07 -0.07 -0.14 0.19 -0.25 0.00 0.25 13 1 -0.25 -0.25 0.00 0.07 0.19 -0.14 -0.19 -0.07 -0.14 14 6 -0.02 -0.02 0.00 0.00 -0.02 0.02 0.02 0.00 0.02 15 1 0.25 0.26 0.00 0.07 0.18 0.14 -0.19 -0.07 0.14 16 1 -0.14 0.19 -0.07 0.00 0.25 -0.25 0.14 0.07 -0.19 17 1 0.19 -0.14 0.07 -0.07 -0.14 -0.19 -0.25 0.00 -0.25 28 29 30 E E A1 Frequencies -- 1502.3114 1502.3114 1512.0754 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3752 1.3752 1.5858 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 0.00 0.02 -0.01 0.02 -0.01 0.04 0.04 0.04 3 1 0.23 -0.03 -0.26 0.12 0.17 0.03 -0.11 -0.24 -0.11 4 1 0.15 -0.01 0.16 0.21 -0.26 -0.05 -0.11 -0.11 -0.24 5 1 -0.13 0.11 -0.22 -0.11 -0.24 0.14 -0.24 -0.11 -0.11 6 6 0.02 0.00 0.02 0.01 -0.02 -0.01 -0.04 -0.04 0.04 7 1 -0.23 0.03 -0.26 -0.12 -0.17 0.03 0.11 0.24 -0.11 8 1 -0.15 0.01 0.16 -0.21 0.26 -0.05 0.11 0.11 -0.24 9 1 0.13 -0.11 -0.22 0.11 0.24 0.14 0.24 0.11 -0.11 10 6 0.02 0.00 -0.02 0.01 0.02 0.01 -0.04 0.04 -0.04 11 1 0.13 0.11 0.22 0.11 -0.24 -0.14 0.24 -0.11 0.11 12 1 -0.23 -0.03 0.26 -0.12 0.17 -0.03 0.11 -0.24 0.11 13 1 -0.15 -0.01 -0.16 -0.21 -0.26 0.05 0.11 -0.11 0.24 14 6 -0.02 0.00 -0.02 -0.01 -0.02 0.01 0.04 -0.04 -0.04 15 1 0.15 0.01 -0.16 0.21 0.26 0.05 -0.11 0.11 0.24 16 1 -0.13 -0.11 0.22 -0.11 0.24 -0.14 -0.24 0.11 0.11 17 1 0.23 0.03 0.26 0.12 -0.17 -0.03 -0.11 0.24 0.11 31 32 33 T2 T2 T2 Frequencies -- 1532.4687 1532.4687 1532.4687 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4640 1.4640 1.4640 IR Inten -- 53.3883 53.3883 53.3883 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.01 -0.04 -0.03 0.03 -0.03 0.02 0.04 0.02 2 6 0.01 0.00 -0.02 -0.01 0.02 -0.01 -0.01 0.00 -0.01 3 1 -0.28 0.02 0.30 0.13 0.22 0.08 0.05 0.07 0.01 4 1 -0.22 0.02 -0.21 0.21 -0.29 -0.09 0.07 -0.11 -0.03 5 1 0.19 -0.08 0.26 -0.12 -0.28 0.17 -0.06 -0.10 0.04 6 6 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.01 0.02 7 1 -0.05 -0.12 0.07 0.29 0.12 0.18 -0.10 0.16 -0.24 8 1 -0.10 0.15 -0.06 0.30 -0.21 -0.10 0.00 -0.19 0.20 9 1 0.05 0.15 0.11 -0.22 -0.12 0.09 0.03 -0.25 -0.28 10 6 0.02 0.00 -0.02 0.00 0.00 0.01 0.01 0.02 0.01 11 1 0.21 0.03 0.23 -0.01 -0.01 -0.01 0.10 -0.31 -0.22 12 1 -0.30 0.01 0.29 0.03 -0.01 -0.02 -0.09 0.23 -0.13 13 1 -0.25 -0.07 -0.19 0.03 0.00 0.02 -0.18 -0.30 0.13 14 6 0.00 0.02 0.00 -0.01 0.01 -0.02 0.02 0.01 0.00 15 1 -0.13 -0.20 -0.08 0.11 -0.09 -0.21 -0.26 -0.23 0.04 16 1 0.06 -0.20 0.14 -0.11 -0.18 0.28 0.19 -0.16 -0.02 17 1 -0.07 0.16 0.08 0.19 0.10 0.28 -0.24 0.14 -0.11 34 35 36 T2 T2 T2 Frequencies -- 3086.6158 3086.6158 3086.6158 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7832 5.7832 5.7832 IR Inten -- 1.0672 1.0672 1.0672 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 0.16 -0.17 0.16 -0.17 0.18 -0.17 0.17 -0.18 0.17 4 1 0.16 0.16 -0.17 -0.17 -0.17 0.18 0.16 0.16 -0.17 5 1 -0.17 0.16 0.16 0.18 -0.17 -0.17 -0.17 0.16 0.16 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 -0.17 -0.17 -0.18 -0.16 -0.16 -0.17 0.15 0.15 0.16 9 1 0.18 -0.17 0.17 0.18 -0.17 0.17 -0.16 0.15 -0.15 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 0.17 -0.17 0.17 0.16 -0.16 12 1 0.16 0.17 0.16 -0.16 -0.17 -0.16 -0.17 -0.18 -0.17 13 1 0.17 -0.17 -0.18 -0.16 0.16 0.17 -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 0.17 -0.18 -0.16 0.16 -0.16 -0.17 0.17 -0.18 16 1 0.17 0.16 0.16 0.17 0.16 0.16 0.18 0.17 0.17 17 1 -0.16 -0.17 0.16 -0.16 -0.16 0.16 -0.17 -0.18 0.17 37 38 39 A1 T1 T1 Frequencies -- 3094.9122 3187.8065 3187.8065 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8268 6.6386 6.6386 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 0.00 0.03 -0.03 3 1 -0.16 0.17 -0.16 0.20 -0.21 0.20 0.20 -0.21 0.20 4 1 -0.16 -0.16 0.17 -0.01 0.00 0.00 -0.20 -0.20 0.21 5 1 0.17 -0.16 -0.16 0.21 -0.20 -0.20 0.00 0.01 0.00 6 6 -0.01 -0.01 0.01 0.03 -0.03 0.00 0.00 0.03 0.03 7 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 0.20 -0.21 -0.20 8 1 0.16 0.16 0.17 0.00 -0.01 0.00 -0.20 -0.20 -0.21 9 1 -0.17 0.16 -0.16 -0.21 0.20 -0.20 0.00 0.01 0.00 10 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 0.00 -0.03 -0.03 11 1 -0.17 -0.16 0.16 0.21 0.20 -0.20 0.00 0.00 -0.01 12 1 0.16 0.17 0.16 0.20 0.21 0.20 0.20 0.21 0.20 13 1 0.16 -0.16 -0.17 0.00 -0.01 0.00 -0.20 0.19 0.21 14 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.00 -0.03 0.03 15 1 -0.16 0.16 -0.17 0.01 0.00 0.00 -0.20 0.20 -0.21 16 1 0.17 0.16 0.16 -0.21 -0.20 -0.20 0.00 0.00 0.01 17 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 0.20 0.21 -0.20 40 41 42 T1 E E Frequencies -- 3187.8065 3188.6990 3188.6990 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6386 6.6502 6.6502 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 -0.03 0.00 0.03 0.04 0.00 -0.03 0.02 -0.04 0.02 3 1 0.00 0.00 0.01 -0.02 0.03 -0.03 -0.23 0.24 -0.23 4 1 0.19 0.20 -0.21 -0.18 -0.19 0.19 0.14 0.13 -0.15 5 1 0.21 -0.20 -0.20 -0.22 0.21 0.21 -0.09 0.08 0.10 6 6 -0.03 0.00 -0.03 -0.04 0.00 -0.03 -0.02 0.04 0.02 7 1 0.00 0.00 -0.01 0.02 -0.03 -0.03 0.23 -0.24 -0.23 8 1 0.20 0.20 0.21 0.18 0.19 0.19 -0.14 -0.13 -0.15 9 1 0.21 -0.20 0.20 0.22 -0.21 0.21 0.09 -0.08 0.10 10 6 0.03 0.00 -0.03 -0.04 0.00 0.03 -0.02 -0.04 -0.02 11 1 -0.21 -0.20 0.20 0.22 0.21 -0.21 0.09 0.08 -0.10 12 1 0.01 0.00 0.00 0.02 0.03 0.03 0.23 0.24 0.23 13 1 -0.20 0.20 0.21 0.18 -0.19 -0.19 -0.14 0.13 0.15 14 6 0.03 0.00 0.03 0.04 0.00 0.03 0.02 0.04 -0.02 15 1 -0.20 0.20 -0.21 -0.18 0.19 -0.19 0.14 -0.13 0.15 16 1 -0.21 -0.20 -0.20 -0.22 -0.21 -0.21 -0.09 -0.08 -0.10 17 1 0.01 0.00 0.00 -0.02 -0.03 0.03 -0.23 -0.24 0.23 43 44 45 T2 T2 T2 Frequencies -- 3193.5723 3193.5723 3193.5723 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6627 6.6627 6.6627 IR Inten -- 0.7960 0.7960 0.7960 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 0.04 -0.02 -0.02 -0.02 -0.02 0.04 -0.02 0.04 -0.02 3 1 -0.11 0.11 -0.12 -0.13 0.13 -0.12 0.23 -0.24 0.23 4 1 -0.13 -0.14 0.14 0.22 0.22 -0.23 -0.12 -0.11 0.12 5 1 -0.25 0.24 0.23 0.11 -0.11 -0.10 0.12 -0.11 -0.12 6 6 0.04 -0.02 0.02 0.02 0.02 0.04 -0.02 0.04 0.02 7 1 -0.12 0.13 0.13 0.12 -0.11 -0.11 0.23 -0.24 -0.23 8 1 -0.10 -0.11 -0.11 -0.23 -0.24 -0.25 -0.12 -0.11 -0.12 9 1 -0.23 0.22 -0.22 -0.14 0.14 -0.13 0.12 -0.11 0.12 10 6 0.04 0.02 -0.02 -0.02 0.02 0.04 0.02 0.04 0.02 11 1 -0.25 -0.24 0.23 0.11 0.11 -0.10 -0.12 -0.11 0.12 12 1 -0.11 -0.11 -0.12 -0.13 -0.13 -0.12 -0.23 -0.24 -0.23 13 1 -0.13 0.14 0.14 0.22 -0.22 -0.23 0.12 -0.11 -0.12 14 6 0.04 0.02 0.02 0.02 -0.02 0.04 0.02 0.04 -0.02 15 1 -0.10 0.11 -0.11 -0.23 0.24 -0.25 0.12 -0.11 0.12 16 1 -0.23 -0.22 -0.22 -0.14 -0.14 -0.13 -0.12 -0.11 -0.12 17 1 -0.12 -0.13 0.13 0.12 0.11 -0.11 -0.23 -0.24 0.23 ------------------- - 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 -- 390.82855 390.82855 390.82855 X 0.94868 0.31623 0.00000 Y -0.31623 0.94868 0.00000 Z 0.00000 0.00000 1.00000 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 431064.5 (Joules/Mol) 103.02689 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.44 423.09 423.09 423.09 520.90 (Kelvin) 520.90 656.79 656.79 656.79 1059.08 1354.05 1354.05 1354.05 1551.26 1551.26 1551.26 1704.72 1704.72 1878.91 1878.91 1878.91 2094.53 2094.53 2094.53 2140.31 2140.31 2140.31 2161.49 2161.49 2175.54 2204.88 2204.88 2204.88 4440.95 4440.95 4440.95 4452.88 4586.54 4586.54 4586.54 4587.82 4587.82 4594.83 4594.83 4594.83 Zero-point correction= 0.164184 (Hartree/Particle) Thermal correction to Energy= 0.170794 Thermal correction to Enthalpy= 0.171738 Thermal correction to Gibbs Free Energy= 0.137649 Sum of electronic and zero-point Energies= -214.017100 Sum of electronic and thermal Energies= -214.010490 Sum of electronic and thermal Enthalpies= -214.009546 Sum of electronic and thermal Free Energies= -214.043635 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.175 24.792 71.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.397 18.830 12.267 Vibration 1 0.634 1.853 2.221 Vibration 2 0.689 1.685 1.450 Vibration 3 0.689 1.685 1.450 Vibration 4 0.689 1.685 1.450 Vibration 5 0.736 1.550 1.113 Vibration 6 0.736 1.550 1.113 Vibration 7 0.815 1.347 0.776 Vibration 8 0.815 1.347 0.776 Vibration 9 0.815 1.347 0.776 Q Log10(Q) Ln(Q) Total Bot 0.485245D-63 -63.314039 -145.785963 Total V=0 0.160364D+13 12.205107 28.103298 Vib (Bot) 0.265559D-74 -74.575840 -171.717217 Vib (Bot) 1 0.104897D+01 0.020763 0.047808 Vib (Bot) 2 0.648873D+00 -0.187840 -0.432518 Vib (Bot) 3 0.648873D+00 -0.187840 -0.432518 Vib (Bot) 4 0.648873D+00 -0.187840 -0.432518 Vib (Bot) 5 0.505579D+00 -0.296211 -0.682051 Vib (Bot) 6 0.505579D+00 -0.296211 -0.682051 Vib (Bot) 7 0.373677D+00 -0.427504 -0.984365 Vib (Bot) 8 0.373677D+00 -0.427504 -0.984365 Vib (Bot) 9 0.373677D+00 -0.427504 -0.984365 Vib (V=0) 0.877620D+01 0.943307 2.172044 Vib (V=0) 1 0.166204D+01 0.220641 0.508046 Vib (V=0) 2 0.131917D+01 0.120300 0.277001 Vib (V=0) 3 0.131917D+01 0.120300 0.277001 Vib (V=0) 4 0.131917D+01 0.120300 0.277001 Vib (V=0) 5 0.121106D+01 0.083167 0.191498 Vib (V=0) 6 0.121106D+01 0.083167 0.191498 Vib (V=0) 7 0.112421D+01 0.050846 0.117078 Vib (V=0) 8 0.112421D+01 0.050846 0.117078 Vib (V=0) 9 0.112421D+01 0.050846 0.117078 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728861D+04 3.862645 8.894068 ***** 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 0.000061877 0.000061877 0.000061877 3 1 -0.000039682 0.000038131 -0.000039682 4 1 -0.000039682 -0.000039682 0.000038131 5 1 0.000038131 -0.000039682 -0.000039682 6 6 -0.000061877 -0.000061877 0.000061877 7 1 0.000039682 -0.000038131 -0.000039682 8 1 0.000039682 0.000039682 0.000038131 9 1 -0.000038131 0.000039682 -0.000039682 10 6 -0.000061877 0.000061877 -0.000061877 11 1 -0.000038131 -0.000039682 0.000039682 12 1 0.000039682 0.000038131 0.000039682 13 1 0.000039682 -0.000039682 -0.000038131 14 6 0.000061877 -0.000061877 -0.000061877 15 1 -0.000039682 0.000039682 -0.000038131 16 1 0.000038131 0.000039682 0.000039682 17 1 -0.000039682 -0.000038131 0.000039682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061877 RMS 0.000044542 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 --- 0.00139 0.00349 0.00349 0.00349 0.01079 Eigenvalues --- 0.01079 0.01719 0.01719 0.01719 0.05298 Eigenvalues --- 0.06390 0.06390 0.06390 0.06877 0.06877 Eigenvalues --- 0.06877 0.07912 0.07912 0.10826 0.10826 Eigenvalues --- 0.10826 0.11217 0.11217 0.11217 0.13251 Eigenvalues --- 0.13251 0.19579 0.19579 0.19579 0.23929 Eigenvalues --- 0.42158 0.42158 0.42158 0.61835 0.67083 Eigenvalues --- 0.67083 0.67083 0.77867 0.77867 0.77867 Eigenvalues --- 0.90592 0.90592 0.90592 0.94055 0.94055 Angle between quadratic step and forces= 21.52 degrees. ClnCor: largest displacement from symmetrization is 1.18D-10 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 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 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 Y2 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 Z2 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 X3 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Y3 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 Z3 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 X4 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Y4 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Z4 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 X5 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 Y5 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Z5 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 X6 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 Y6 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 Z6 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 X7 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Y7 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 Z7 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 X8 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Y8 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Z8 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 X9 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 Y9 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Z9 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 X10 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 Y10 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 Z10 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 X11 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 Y11 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Z11 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 X12 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Y12 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 Z12 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 X13 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Y13 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Z13 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 X14 1.64676 0.00006 0.00000 0.00008 0.00008 1.64684 Y14 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 Z14 -1.64676 -0.00006 0.00000 -0.00008 -0.00008 -1.64684 X15 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Y15 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Z15 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 X16 0.44020 0.00004 0.00000 0.00012 0.00012 0.44033 Y16 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Z16 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 X17 2.82767 -0.00004 0.00000 -0.00007 -0.00007 2.82760 Y17 -0.44020 -0.00004 0.00000 -0.00012 -0.00012 -0.44033 Z17 -2.82767 0.00004 0.00000 0.00007 0.00007 -2.82760 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-8.940946D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| JP2517|23-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine||NR4+ Frequency||1,1|N,0.,0.,0.|C,0.871427,0.871427, 0.871427|H,1.496336,0.232946,1.496336|H,1.496336,1.496336,0.232946|H,0 .232946,1.496336,1.496336|C,-0.871427,-0.871427,0.871427|H,-1.496336,- 0.232946,1.496336|H,-1.496336,-1.496336,0.232946|H,-0.232946,-1.496336 ,1.496336|C,-0.871427,0.871427,-0.871427|H,-0.232946,1.496336,-1.49633 6|H,-1.496336,0.232946,-1.496336|H,-1.496336,1.496336,-0.232946|C,0.87 1427,-0.871427,-0.871427|H,1.496336,-1.496336,-0.232946|H,0.232946,-1. 496336,-1.496336|H,1.496336,-0.232946,-1.496336||Version=EM64W-G09RevD .01|State=1-A1|HF=-214.1812841|RMSD=7.757e-010|RMSF=4.454e-005|ZeroPoi nt=0.1641838|Thermal=0.170794|Dipole=0.,0.,0.|DipoleDeriv=-0.3628109,0 .,0.,0.,-0.3628109,0.,0.,0.,-0.3628109,0.1908733,0.1200837,0.1200837,0 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 11:14:42 2019.