Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102222/Gau-23899.inp" -scrdir="/home/scan-user-1/run/102222/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293398.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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; ------------------- [N(CH3)4] Frequency ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.87146 0.87146 0.87146 H 1.49629 1.49629 0.233 H 0.233 1.49629 1.49629 H 1.49629 0.233 1.49629 C -0.87146 -0.87146 0.87146 H -1.49629 -0.233 1.49629 H -1.49629 -1.49629 0.233 H -0.233 -1.49629 1.49629 C -0.87146 0.87146 -0.87146 H -0.233 1.49629 -1.49629 H -1.49629 0.233 -1.49629 H -1.49629 1.49629 -0.233 C 0.87146 -0.87146 -0.87146 H 1.49629 -1.49629 -0.233 H 0.233 -1.49629 -1.49629 H 1.49629 -0.233 -1.49629 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 0.871458 0.871458 0.871458 3 1 0 1.496292 1.496292 0.233001 4 1 0 0.233001 1.496292 1.496292 5 1 0 1.496292 0.233001 1.496292 6 6 0 -0.871458 -0.871458 0.871458 7 1 0 -1.496292 -0.233001 1.496292 8 1 0 -1.496292 -1.496292 0.233001 9 1 0 -0.233001 -1.496292 1.496292 10 6 0 -0.871458 0.871458 -0.871458 11 1 0 -0.233001 1.496292 -1.496292 12 1 0 -1.496292 0.233001 -1.496292 13 1 0 -1.496292 1.496292 -0.233001 14 6 0 0.871458 -0.871458 -0.871458 15 1 0 1.496292 -1.496292 -0.233001 16 1 0 0.233001 -1.496292 -1.496292 17 1 0 1.496292 -0.233001 -1.496292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509410 0.000000 3 H 2.128866 1.090166 0.000000 4 H 2.128866 1.090166 1.786563 0.000000 5 H 2.128866 1.090166 1.786563 1.786563 0.000000 6 C 1.509410 2.464855 3.408828 2.686352 2.686352 7 H 2.128866 2.686352 3.679934 2.445590 3.028649 8 H 2.128866 3.408828 4.232153 3.679934 3.679934 9 H 2.128866 2.686352 3.679934 3.028649 2.445590 10 C 1.509410 2.464855 2.686352 2.686352 3.408828 11 H 2.128866 2.686352 2.445590 3.028649 3.679934 12 H 2.128866 3.408828 3.679934 3.679934 4.232153 13 H 2.128866 2.686352 3.028649 2.445590 3.679934 14 C 1.509410 2.464855 2.686352 3.408828 2.686352 15 H 2.128866 2.686352 3.028649 3.679934 2.445590 16 H 2.128866 3.408828 3.679934 4.232153 3.679934 17 H 2.128866 2.686352 2.445590 3.679934 3.028649 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 H 1.090166 1.786563 0.000000 9 H 1.090166 1.786563 1.786563 0.000000 10 C 2.464855 2.686352 2.686352 3.408828 0.000000 11 H 3.408828 3.679934 3.679934 4.232153 1.090166 12 H 2.686352 3.028649 2.445590 3.679934 1.090166 13 H 2.686352 2.445590 3.028649 3.679934 1.090166 14 C 2.464855 3.408828 2.686352 2.686352 2.464855 15 H 2.686352 3.679934 3.028649 2.445590 3.408828 16 H 2.686352 3.679934 2.445590 3.028649 2.686352 17 H 3.408828 4.232153 3.679934 3.679934 2.686352 11 12 13 14 15 11 H 0.000000 12 H 1.786563 0.000000 13 H 1.786563 1.786563 0.000000 14 C 2.686352 2.686352 3.408828 0.000000 15 H 3.679934 3.679934 4.232153 1.090166 0.000000 16 H 3.028649 2.445590 3.679934 1.090166 1.786563 17 H 2.445590 3.028649 3.679934 1.090166 1.786563 16 17 16 H 0.000000 17 H 1.786563 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 0.871458 0.871458 0.871458 3 1 0 1.496292 1.496292 0.233001 4 1 0 0.233001 1.496292 1.496292 5 1 0 1.496292 0.233001 1.496292 6 6 0 -0.871458 -0.871458 0.871458 7 1 0 -1.496292 -0.233001 1.496292 8 1 0 -1.496292 -1.496292 0.233001 9 1 0 -0.233001 -1.496292 1.496292 10 6 0 -0.871458 0.871458 -0.871458 11 1 0 -0.233001 1.496292 -1.496292 12 1 0 -1.496292 0.233001 -1.496292 13 1 0 -1.496292 1.496292 -0.233001 14 6 0 0.871458 -0.871458 -0.871458 15 1 0 1.496292 -1.496292 -0.233001 16 1 0 0.233001 -1.496292 -1.496292 17 1 0 1.496292 -0.233001 -1.496292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175933 4.6175933 4.6175933 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 213.0930890085 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=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181284209 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 4.52D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.38D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.08D-06. 4 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.66D-14 4.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19647 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29166 0.29166 0.29166 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37132 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67967 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58820 1.61883 1.61883 Alpha virt. eigenvalues -- 1.61883 1.63907 1.63907 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82223 1.82223 1.82223 1.83658 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90600 1.91316 Alpha virt. eigenvalues -- 1.91316 1.91316 1.92360 1.92360 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40727 2.40727 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47231 2.47836 2.47836 2.47836 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71268 2.71268 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95985 3.03762 3.03762 Alpha virt. eigenvalues -- 3.03762 3.20522 3.20522 3.20522 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32449 3.32449 3.96326 Alpha virt. eigenvalues -- 4.31132 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780552 0.240672 -0.028843 -0.028843 -0.028843 0.240672 2 C 0.240672 4.928674 0.390123 0.390123 0.390123 -0.045924 3 H -0.028843 0.390123 0.499900 -0.023034 -0.023034 0.003863 4 H -0.028843 0.390123 -0.023034 0.499900 -0.023034 -0.002991 5 H -0.028843 0.390123 -0.023034 -0.023034 0.499900 -0.002991 6 C 0.240672 -0.045924 0.003863 -0.002991 -0.002991 4.928674 7 H -0.028843 -0.002991 0.000010 0.003157 -0.000389 0.390123 8 H -0.028843 0.003863 -0.000192 0.000010 0.000010 0.390123 9 H -0.028843 -0.002991 0.000010 -0.000389 0.003157 0.390123 10 C 0.240672 -0.045924 -0.002991 -0.002991 0.003863 -0.045924 11 H -0.028843 -0.002991 0.003157 -0.000389 0.000010 0.003863 12 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002991 13 H -0.028843 -0.002991 -0.000389 0.003157 0.000010 -0.002991 14 C 0.240672 -0.045924 -0.002991 0.003863 -0.002991 -0.045924 15 H -0.028843 -0.002991 -0.000389 0.000010 0.003157 -0.002991 16 H -0.028843 0.003863 0.000010 -0.000192 0.000010 -0.002991 17 H -0.028843 -0.002991 0.003157 0.000010 -0.000389 0.003863 7 8 9 10 11 12 1 N -0.028843 -0.028843 -0.028843 0.240672 -0.028843 -0.028843 2 C -0.002991 0.003863 -0.002991 -0.045924 -0.002991 0.003863 3 H 0.000010 -0.000192 0.000010 -0.002991 0.003157 0.000010 4 H 0.003157 0.000010 -0.000389 -0.002991 -0.000389 0.000010 5 H -0.000389 0.000010 0.003157 0.003863 0.000010 -0.000192 6 C 0.390123 0.390123 0.390123 -0.045924 0.003863 -0.002991 7 H 0.499900 -0.023034 -0.023034 -0.002991 0.000010 -0.000389 8 H -0.023034 0.499900 -0.023034 -0.002991 0.000010 0.003157 9 H -0.023034 -0.023034 0.499900 0.003863 -0.000192 0.000010 10 C -0.002991 -0.002991 0.003863 4.928674 0.390123 0.390123 11 H 0.000010 0.000010 -0.000192 0.390123 0.499900 -0.023034 12 H -0.000389 0.003157 0.000010 0.390123 -0.023034 0.499900 13 H 0.003157 -0.000389 0.000010 0.390123 -0.023034 -0.023034 14 C 0.003863 -0.002991 -0.002991 -0.045924 -0.002991 -0.002991 15 H 0.000010 -0.000389 0.003157 0.003863 0.000010 0.000010 16 H 0.000010 0.003157 -0.000389 -0.002991 -0.000389 0.003157 17 H -0.000192 0.000010 0.000010 -0.002991 0.003157 -0.000389 13 14 15 16 17 1 N -0.028843 0.240672 -0.028843 -0.028843 -0.028843 2 C -0.002991 -0.045924 -0.002991 0.003863 -0.002991 3 H -0.000389 -0.002991 -0.000389 0.000010 0.003157 4 H 0.003157 0.003863 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002991 0.003157 0.000010 -0.000389 6 C -0.002991 -0.045924 -0.002991 -0.002991 0.003863 7 H 0.003157 0.003863 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002991 -0.000389 0.003157 0.000010 9 H 0.000010 -0.002991 0.003157 -0.000389 0.000010 10 C 0.390123 -0.045924 0.003863 -0.002991 -0.002991 11 H -0.023034 -0.002991 0.000010 -0.000389 0.003157 12 H -0.023034 -0.002991 0.000010 0.003157 -0.000389 13 H 0.499900 0.003863 -0.000192 0.000010 0.000010 14 C 0.003863 4.928674 0.390123 0.390123 0.390123 15 H -0.000192 0.390123 0.499900 -0.023034 -0.023034 16 H 0.000010 0.390123 -0.023034 0.499900 -0.023034 17 H 0.000010 0.390123 -0.023034 -0.023034 0.499900 Mulliken charges: 1 1 N -0.397120 2 C -0.195588 3 H 0.181623 4 H 0.181623 5 H 0.181623 6 C -0.195588 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 C -0.195588 11 H 0.181623 12 H 0.181623 13 H 0.181623 14 C -0.195588 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 -0.397120 2 C 0.349280 6 C 0.349280 10 C 0.349280 14 C 0.349280 APT charges: 1 1 N -0.362704 2 C 0.190824 3 H 0.049951 4 H 0.049951 5 H 0.049951 6 C 0.190824 7 H 0.049951 8 H 0.049951 9 H 0.049951 10 C 0.190824 11 H 0.049951 12 H 0.049951 13 H 0.049951 14 C 0.190824 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 -0.362704 2 C 0.340676 6 C 0.340676 10 C 0.340676 14 C 0.340676 Electronic spatial extent (au): = 447.1066 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= -25.8383 YY= -25.8383 ZZ= -25.8383 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= 0.9840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0885 YYYY= -181.0885 ZZZZ= -181.0885 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9830 XXZZ= -53.9830 YYZZ= -53.9830 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130930890085D+02 E-N=-9.116467679013D+02 KE= 2.120121942552D+02 Symmetry A KE= 8.621765304311D+01 Symmetry B1 KE= 4.193151373735D+01 Symmetry B2 KE= 4.193151373735D+01 Symmetry B3 KE= 4.193151373735D+01 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.537 0.000 63.537 0.000 0.000 63.537 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 --- -0.0009 -0.0005 -0.0005 21.3480 21.3480 21.3480 Low frequencies --- 188.5495 292.6677 292.6677 Diagonal vibrational polarizability: 1.3979214 1.3979214 1.3979214 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 -- 188.5495 292.6668 292.6668 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0211 0.0521 0.0521 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 0.00 0.02 -0.02 3 1 -0.20 0.20 0.00 0.21 -0.21 -0.03 -0.22 0.22 -0.03 4 1 0.00 -0.20 0.20 0.03 0.21 -0.21 0.00 -0.19 0.19 5 1 0.20 0.00 -0.20 -0.18 0.00 0.18 0.22 0.03 -0.22 6 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.02 0.02 7 1 -0.20 0.00 -0.20 -0.18 0.00 -0.18 0.21 0.03 0.22 8 1 0.20 -0.20 0.00 0.21 -0.21 0.03 -0.22 0.22 0.03 9 1 0.00 0.20 0.20 0.03 0.21 0.21 0.00 -0.18 -0.18 10 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.02 11 1 0.00 -0.20 -0.20 -0.03 0.21 0.22 0.00 0.18 0.18 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 -0.22 0.03 -0.21 -0.21 -0.03 14 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.02 15 1 -0.20 -0.20 0.00 -0.22 -0.22 -0.03 -0.21 -0.21 0.03 16 1 0.00 0.20 -0.20 -0.03 0.22 -0.22 0.00 0.18 -0.18 17 1 0.20 0.00 0.20 0.19 0.00 0.19 0.21 -0.03 0.21 4 5 6 T1 E E Frequencies -- 292.6668 361.8986 361.8986 Red. masses -- 1.0331 2.3478 2.3478 Frc consts -- 0.0521 0.1812 0.1812 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 -0.12 0.13 -0.01 -0.08 -0.07 0.14 3 1 0.18 -0.18 0.00 -0.17 0.17 -0.01 0.00 0.01 0.30 4 1 -0.03 0.21 -0.21 -0.25 0.09 -0.10 -0.16 -0.15 0.14 5 1 -0.21 0.03 0.21 -0.07 0.26 0.08 -0.15 -0.14 0.15 6 6 0.02 -0.02 0.00 0.12 -0.13 -0.01 0.08 0.07 0.14 7 1 0.22 -0.03 0.21 0.07 -0.26 0.08 0.15 0.14 0.15 8 1 -0.18 0.18 0.00 0.17 -0.17 -0.01 0.00 -0.01 0.30 9 1 0.03 -0.22 -0.21 0.25 -0.09 -0.10 0.16 0.15 0.14 10 6 -0.02 -0.02 0.00 0.12 0.13 0.01 0.08 -0.07 -0.14 11 1 -0.03 -0.22 -0.21 0.25 0.09 0.10 0.16 -0.15 -0.14 12 1 -0.21 -0.03 0.21 0.07 0.26 -0.08 0.15 -0.14 -0.15 13 1 0.18 0.18 0.00 0.17 0.17 0.01 0.00 0.01 -0.30 14 6 0.02 0.02 0.00 -0.12 -0.13 0.01 -0.08 0.07 -0.14 15 1 -0.18 -0.18 0.00 -0.17 -0.17 0.01 0.00 -0.01 -0.30 16 1 0.03 0.21 -0.21 -0.25 -0.09 0.10 -0.16 0.15 -0.14 17 1 0.22 0.03 0.21 -0.07 -0.26 -0.08 -0.15 0.14 -0.15 7 8 9 T2 T2 T2 Frequencies -- 456.3078 456.3078 456.3078 Red. masses -- 2.3670 2.3670 2.3670 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2513 0.2513 0.2513 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.15 -0.02 0.15 -0.02 -0.01 0.01 0.01 0.15 2 6 0.09 -0.02 0.12 -0.04 0.10 0.10 0.12 0.11 0.00 3 1 0.20 0.00 0.24 -0.05 0.21 0.19 0.03 0.02 -0.19 4 1 0.15 -0.05 0.21 -0.26 0.00 -0.02 0.20 0.21 -0.01 5 1 -0.02 -0.22 0.03 -0.04 0.21 0.21 0.21 0.19 -0.01 6 6 0.12 0.00 -0.12 -0.03 0.12 -0.09 -0.10 -0.10 -0.04 7 1 0.03 -0.18 -0.03 -0.02 0.24 -0.21 -0.21 -0.20 -0.04 8 1 0.21 0.00 -0.20 -0.05 0.21 -0.16 0.01 0.01 -0.25 9 1 0.19 -0.01 -0.21 -0.23 0.02 0.02 -0.20 -0.21 -0.05 10 6 -0.12 -0.02 -0.09 -0.01 -0.10 0.12 0.10 -0.12 -0.02 11 1 -0.24 -0.01 -0.20 -0.21 0.01 0.03 0.16 -0.21 -0.05 12 1 -0.03 -0.22 0.02 -0.04 -0.16 0.21 0.21 -0.23 -0.01 13 1 -0.21 -0.05 -0.15 0.00 -0.21 0.24 -0.02 -0.03 -0.22 14 6 -0.10 -0.04 0.10 0.00 -0.11 -0.12 -0.12 0.10 -0.02 15 1 -0.21 -0.05 0.20 0.00 -0.21 -0.21 -0.03 -0.01 -0.22 16 1 -0.20 -0.05 0.21 -0.18 -0.02 -0.03 -0.23 0.21 -0.01 17 1 0.01 -0.26 -0.01 -0.01 -0.18 -0.21 -0.21 0.16 -0.04 10 11 12 A1 T2 T2 Frequencies -- 735.9848 940.8773 940.8773 Red. masses -- 4.0038 2.6867 2.6867 Frc consts -- 1.2778 1.4013 1.4013 IR Inten -- 0.0000 21.7737 21.7737 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.06 0.08 0.21 0.04 0.21 -0.10 2 6 -0.15 -0.15 -0.15 -0.14 -0.13 -0.10 -0.06 -0.01 -0.09 3 1 -0.15 -0.15 -0.14 -0.18 -0.20 -0.20 0.16 0.08 0.20 4 1 -0.14 -0.15 -0.15 0.03 0.01 -0.06 -0.01 -0.11 0.05 5 1 -0.15 -0.14 -0.15 -0.01 -0.01 -0.09 -0.25 -0.27 -0.17 6 6 0.15 0.15 -0.15 0.05 0.05 0.03 -0.14 -0.09 0.12 7 1 0.15 0.14 -0.15 -0.17 -0.15 0.03 -0.18 -0.20 0.20 8 1 0.15 0.15 -0.14 0.23 0.21 -0.30 -0.02 -0.11 0.03 9 1 0.14 0.15 -0.15 -0.12 -0.15 0.00 0.05 -0.04 -0.02 10 6 0.15 -0.15 0.15 -0.06 0.10 -0.03 0.12 -0.06 0.09 11 1 0.14 -0.15 0.15 -0.03 -0.03 -0.12 -0.16 0.05 -0.11 12 1 0.15 -0.14 0.15 0.15 -0.19 0.07 0.16 -0.24 0.23 13 1 0.15 -0.15 0.14 -0.24 0.17 -0.26 0.01 -0.14 0.06 14 6 -0.15 0.15 0.15 0.12 -0.08 -0.05 0.04 0.02 -0.06 15 1 -0.15 0.15 0.14 0.17 -0.24 -0.25 -0.18 0.04 0.17 16 1 -0.14 0.15 0.15 -0.17 0.12 0.06 -0.09 -0.02 0.13 17 1 -0.15 0.14 0.15 -0.01 -0.05 -0.13 0.23 -0.30 -0.21 13 14 15 T2 T1 T1 Frequencies -- 940.8773 1077.8736 1077.8736 Red. masses -- 2.6867 1.1940 1.1940 Frc consts -- 1.4013 0.8173 0.8173 IR Inten -- 21.7737 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.22 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 -0.06 0.00 -0.05 0.05 0.05 0.00 -0.05 3 1 -0.02 0.13 0.10 -0.21 -0.11 -0.22 0.11 0.22 0.23 4 1 -0.30 -0.22 -0.23 0.00 0.10 -0.11 -0.23 -0.22 -0.11 5 1 0.01 0.14 0.15 0.21 0.23 0.11 -0.11 0.00 0.11 6 6 -0.03 -0.10 0.07 0.00 -0.05 -0.05 0.05 0.00 0.05 7 1 0.04 0.17 -0.14 0.21 0.23 -0.11 -0.11 0.00 -0.11 8 1 -0.09 0.05 -0.01 -0.21 -0.11 0.22 0.12 0.22 -0.23 9 1 -0.28 -0.19 0.25 0.00 0.10 0.11 -0.23 -0.22 0.11 10 6 -0.05 0.09 -0.12 0.00 0.05 0.05 -0.05 0.00 0.05 11 1 -0.26 0.24 -0.19 0.00 -0.11 -0.11 0.23 -0.21 0.11 12 1 -0.11 0.01 0.03 0.22 -0.23 0.11 0.10 0.00 -0.11 13 1 0.03 -0.11 0.15 -0.22 0.12 -0.23 -0.11 0.21 -0.22 14 6 -0.08 0.12 0.13 0.00 0.05 -0.05 -0.05 0.00 -0.05 15 1 -0.05 -0.04 -0.05 -0.22 0.11 0.23 -0.11 0.21 0.22 16 1 -0.23 0.21 0.20 0.00 -0.11 0.11 0.23 -0.21 -0.11 17 1 -0.08 -0.02 -0.01 0.22 -0.23 -0.11 0.10 0.00 0.11 16 17 18 T1 E E Frequencies -- 1077.8736 1184.5867 1184.5867 Red. masses -- 1.1940 1.3049 1.3049 Frc consts -- 0.8173 1.0788 1.0788 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 -0.05 0.00 -0.04 -0.03 0.07 -0.06 0.06 0.00 3 1 -0.11 0.11 0.00 -0.19 -0.20 -0.25 0.12 -0.10 0.01 4 1 -0.23 -0.11 -0.22 0.13 0.20 0.01 0.21 0.10 0.23 5 1 0.11 0.23 0.22 0.19 0.11 -0.01 -0.12 -0.22 -0.23 6 6 -0.05 0.05 0.00 0.04 0.03 0.07 0.06 -0.06 0.00 7 1 -0.11 -0.23 0.22 -0.19 -0.11 -0.01 0.12 0.22 -0.23 8 1 0.11 -0.11 0.00 0.19 0.20 -0.25 -0.12 0.10 0.01 9 1 0.23 0.11 -0.22 -0.13 -0.20 0.01 -0.21 -0.10 0.23 10 6 0.05 0.05 0.00 0.04 -0.03 -0.07 0.06 0.06 0.00 11 1 -0.23 0.11 -0.22 -0.13 0.20 -0.01 -0.21 0.10 -0.23 12 1 0.11 -0.23 0.22 -0.19 0.11 0.01 0.12 -0.22 0.23 13 1 -0.11 -0.11 0.00 0.19 -0.20 0.25 -0.12 -0.10 -0.01 14 6 -0.05 -0.05 0.00 -0.04 0.03 -0.07 -0.06 -0.06 0.00 15 1 0.11 0.11 0.00 -0.19 0.20 0.25 0.12 0.10 -0.01 16 1 0.23 -0.11 -0.22 0.13 -0.20 -0.01 0.21 -0.10 -0.23 17 1 -0.11 0.23 0.22 0.19 -0.11 0.01 -0.12 0.22 0.23 19 20 21 T2 T2 T2 Frequencies -- 1305.7480 1305.7480 1305.7480 Red. masses -- 2.0680 2.0680 2.0680 Frc consts -- 2.0774 2.0774 2.0774 IR Inten -- 1.0818 1.0818 1.0818 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.14 0.18 -0.14 0.15 0.10 0.18 0.10 0.09 2 6 0.01 0.07 -0.08 0.07 -0.06 -0.04 -0.06 -0.03 -0.02 3 1 0.27 0.11 0.22 -0.11 0.26 0.10 0.02 -0.08 0.01 4 1 -0.03 -0.23 0.18 -0.21 -0.17 -0.22 0.12 0.07 0.06 5 1 -0.29 -0.18 -0.04 -0.03 0.15 0.28 0.04 0.02 -0.07 6 6 -0.01 0.05 -0.07 0.06 -0.08 -0.04 -0.07 -0.04 -0.06 7 1 0.07 -0.08 0.14 0.17 0.22 -0.22 0.22 0.07 0.13 8 1 0.00 -0.16 0.13 -0.27 0.10 0.10 -0.12 -0.22 0.17 9 1 0.08 0.13 -0.07 -0.15 0.04 0.28 0.17 0.26 -0.01 10 6 0.02 0.05 -0.07 0.06 -0.06 -0.06 -0.08 -0.06 -0.03 11 1 -0.11 0.15 -0.10 -0.12 0.25 0.07 0.18 -0.01 0.27 12 1 -0.08 -0.09 0.17 -0.26 0.13 0.05 -0.12 0.18 -0.23 13 1 0.00 -0.19 0.14 0.18 -0.17 0.19 0.23 0.14 0.07 14 6 0.00 0.07 -0.08 0.04 -0.05 -0.03 -0.09 -0.05 -0.04 15 1 -0.28 0.08 0.21 0.03 -0.02 0.02 0.08 0.28 0.11 16 1 0.00 -0.21 0.20 -0.06 0.05 -0.01 0.23 -0.20 -0.21 17 1 0.28 -0.19 -0.07 -0.05 0.07 0.01 0.07 0.13 0.28 22 23 24 T2 T2 T2 Frequencies -- 1455.5600 1455.5600 1455.5600 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4282 1.4282 1.4282 IR Inten -- 5.4643 5.4643 5.4643 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.04 2 6 -0.02 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 3 1 0.10 0.12 0.23 0.13 0.10 0.25 0.11 0.11 0.24 4 1 0.22 0.10 0.10 0.25 0.10 0.13 0.25 0.13 0.10 5 1 0.10 0.23 0.12 0.11 0.24 0.11 0.13 0.25 0.10 6 6 -0.03 -0.03 0.03 -0.03 -0.03 0.03 0.03 0.03 -0.02 7 1 0.10 0.24 -0.13 0.11 0.23 -0.11 -0.13 -0.24 0.10 8 1 0.10 0.13 -0.24 0.13 0.10 -0.25 -0.10 -0.10 0.22 9 1 0.23 0.11 -0.10 0.25 0.10 -0.13 -0.24 -0.13 0.10 10 6 -0.03 0.03 -0.03 0.03 -0.02 0.03 -0.03 0.03 -0.03 11 1 0.23 -0.10 0.11 -0.24 0.10 -0.13 0.25 -0.13 0.10 12 1 0.10 -0.24 0.13 -0.10 0.22 -0.10 0.13 -0.25 0.11 13 1 0.10 -0.13 0.24 -0.13 0.10 -0.24 0.11 -0.11 0.24 14 6 -0.03 0.03 0.03 0.03 -0.02 -0.03 0.03 -0.03 -0.02 15 1 0.11 -0.13 -0.25 -0.13 0.10 0.24 -0.10 0.10 0.22 16 1 0.24 -0.11 -0.11 -0.24 0.10 0.13 -0.24 0.13 0.10 17 1 0.11 -0.25 -0.13 -0.10 0.23 0.10 -0.13 0.23 0.10 25 26 27 T1 T1 T1 Frequencies -- 1487.4706 1487.4706 1487.4706 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3605 1.3605 1.3605 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 0.00 -0.02 0.02 -0.02 0.00 3 1 0.05 -0.18 -0.15 -0.20 0.09 -0.13 -0.25 0.25 0.01 4 1 0.01 -0.26 0.27 0.15 -0.04 0.16 0.14 0.19 -0.08 5 1 -0.09 0.14 0.20 -0.26 -0.02 0.24 -0.17 -0.14 0.05 6 6 0.00 0.02 0.02 0.02 0.00 0.02 -0.02 0.02 0.00 7 1 -0.08 0.14 -0.20 -0.24 0.00 -0.24 0.20 0.14 0.08 8 1 0.06 -0.18 0.15 -0.18 0.07 0.13 0.26 -0.26 -0.01 9 1 0.01 -0.26 -0.27 0.14 -0.06 -0.17 -0.15 -0.18 -0.06 10 6 0.00 -0.02 -0.02 -0.02 0.00 0.02 0.02 0.02 0.00 11 1 -0.01 0.25 0.24 -0.14 -0.09 -0.21 0.15 -0.18 -0.06 12 1 -0.05 -0.14 0.17 0.25 0.02 -0.26 -0.20 0.14 0.08 13 1 0.08 0.19 -0.13 0.17 0.04 0.15 -0.26 -0.26 -0.01 14 6 0.00 -0.02 0.02 -0.02 0.00 -0.02 -0.02 -0.02 0.00 15 1 0.08 0.19 0.13 0.19 0.07 -0.15 0.24 0.25 0.01 16 1 -0.01 0.25 -0.24 -0.15 -0.08 0.20 -0.14 0.19 -0.07 17 1 -0.05 -0.14 -0.17 0.27 0.00 0.27 0.17 -0.14 0.06 28 29 30 E E A1 Frequencies -- 1502.1988 1502.1988 1511.8486 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3750 1.3750 1.5853 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 0.01 0.01 -0.02 0.04 0.04 0.04 3 1 0.24 -0.26 -0.02 -0.11 -0.04 -0.17 -0.11 -0.11 -0.24 4 1 -0.13 -0.21 0.09 0.11 -0.15 0.24 -0.24 -0.11 -0.11 5 1 0.17 0.16 -0.02 -0.20 0.06 0.26 -0.11 -0.24 -0.11 6 6 0.02 -0.02 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 0.04 7 1 -0.17 -0.16 -0.02 0.20 -0.06 0.26 0.11 0.24 -0.11 8 1 -0.24 0.26 -0.02 0.11 0.04 -0.17 0.11 0.11 -0.24 9 1 0.13 0.21 0.09 -0.11 0.15 0.24 0.24 0.11 -0.11 10 6 0.02 0.02 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.04 11 1 0.13 -0.21 -0.09 -0.11 -0.15 -0.24 0.24 -0.11 0.11 12 1 -0.17 0.16 0.02 0.20 0.06 -0.26 0.11 -0.24 0.11 13 1 -0.24 -0.26 0.02 0.11 -0.04 0.17 0.11 -0.11 0.24 14 6 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.04 15 1 0.24 0.26 0.02 -0.11 0.04 0.17 -0.11 0.11 0.24 16 1 -0.13 0.21 -0.09 0.11 0.15 -0.24 -0.24 0.11 0.11 17 1 0.17 -0.16 0.02 -0.20 -0.06 -0.26 -0.11 0.24 0.11 31 32 33 T2 T2 T2 Frequencies -- 1532.3606 1532.3606 1532.3606 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4638 1.4638 1.4638 IR Inten -- 53.3950 53.3950 53.3950 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 0.03 -0.04 0.02 0.01 -0.02 -0.03 -0.04 2 6 0.00 -0.01 0.02 -0.02 0.01 0.01 0.01 0.01 0.00 3 1 0.00 0.20 0.22 0.31 -0.24 0.07 -0.04 0.01 -0.04 4 1 -0.04 0.27 -0.30 -0.22 -0.16 -0.05 0.04 -0.01 0.06 5 1 0.11 -0.17 -0.27 0.29 0.15 -0.15 -0.05 0.01 0.07 6 6 0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.02 7 1 -0.11 -0.04 -0.08 0.23 0.19 0.05 0.18 -0.13 0.30 8 1 -0.11 0.09 0.03 0.28 -0.27 -0.01 0.08 0.13 -0.23 9 1 0.09 0.05 -0.04 -0.19 -0.22 -0.05 -0.10 0.22 0.31 10 6 -0.02 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 11 1 -0.18 0.09 -0.08 -0.13 -0.07 -0.19 -0.06 0.29 0.23 12 1 0.22 -0.09 -0.15 0.21 0.02 -0.22 0.04 -0.21 0.16 13 1 0.23 0.16 0.08 0.16 0.01 0.16 0.14 0.27 -0.14 14 6 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.01 15 1 0.11 0.27 0.17 0.13 0.04 -0.10 0.26 0.15 -0.12 16 1 -0.04 0.31 -0.27 -0.10 -0.01 0.10 -0.20 0.06 0.13 17 1 0.01 -0.22 -0.20 0.15 -0.02 0.13 0.27 -0.07 0.21 34 35 36 T2 T2 T2 Frequencies -- 3087.4790 3087.4790 3087.4790 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7864 5.7864 5.7864 IR Inten -- 1.0661 1.0661 1.0661 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 -0.16 0.17 0.16 0.16 -0.17 0.17 0.17 -0.18 4 1 0.18 -0.17 -0.17 -0.17 0.16 0.16 -0.17 0.16 0.16 5 1 -0.16 0.17 -0.16 0.16 -0.17 0.16 0.16 -0.17 0.16 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 7 1 -0.16 0.18 0.17 0.17 -0.17 -0.17 -0.16 0.17 0.16 8 1 -0.16 -0.17 -0.18 0.16 0.16 0.17 -0.17 -0.17 -0.17 9 1 0.18 -0.17 0.17 -0.17 0.16 -0.16 0.17 -0.16 0.16 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 -0.17 -0.16 0.16 12 1 -0.16 -0.17 -0.16 -0.17 -0.18 -0.17 0.16 0.17 0.16 13 1 -0.16 0.16 0.17 -0.16 0.16 0.17 0.17 -0.17 -0.18 14 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 15 1 -0.16 0.16 -0.17 -0.16 0.16 -0.17 -0.17 0.17 -0.18 16 1 0.18 0.17 0.17 0.17 0.16 0.16 0.17 0.16 0.16 17 1 -0.16 -0.17 0.16 -0.17 -0.18 0.17 -0.16 -0.17 0.16 37 38 39 A1 T1 T1 Frequencies -- 3095.7696 3188.7472 3188.7472 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8300 6.6425 6.6425 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 0.00 0.03 0.00 0.03 -0.03 3 1 -0.16 -0.16 0.17 0.20 0.20 -0.21 -0.20 -0.20 0.21 4 1 0.17 -0.16 -0.16 0.21 -0.20 -0.20 -0.01 0.01 0.00 5 1 -0.16 0.17 -0.16 -0.01 0.00 0.00 0.19 -0.20 0.19 6 6 -0.01 -0.01 0.01 -0.03 0.00 -0.03 0.00 0.04 0.03 7 1 0.16 -0.17 -0.16 -0.01 0.00 -0.01 0.21 -0.22 -0.21 8 1 0.16 0.16 0.17 0.20 0.20 0.21 -0.20 -0.20 -0.21 9 1 -0.17 0.16 -0.16 0.21 -0.20 0.20 0.01 0.00 0.01 10 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.00 -0.03 -0.03 11 1 -0.17 -0.16 0.16 -0.21 -0.20 0.20 -0.01 -0.01 0.00 12 1 0.16 0.17 0.16 0.00 0.00 -0.01 0.19 0.20 0.19 13 1 0.16 -0.16 -0.17 -0.20 0.20 0.21 -0.20 0.20 0.21 14 6 0.01 -0.01 -0.01 0.03 0.00 0.03 0.00 -0.04 0.03 15 1 -0.16 0.16 -0.17 -0.20 0.20 -0.21 -0.20 0.20 -0.21 16 1 0.17 0.16 0.16 -0.21 -0.20 -0.20 0.01 0.00 0.01 17 1 -0.16 -0.17 0.16 0.01 0.00 0.01 0.21 0.22 -0.20 40 41 42 T1 E E Frequencies -- 3188.7472 3189.6400 3189.6400 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6425 6.6542 6.6542 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 0.04 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.23 -0.23 0.24 4 1 0.21 -0.20 -0.20 -0.21 0.20 0.20 -0.12 0.12 0.11 5 1 0.20 -0.22 0.21 -0.19 0.21 -0.20 0.12 -0.13 0.11 6 6 0.03 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.19 0.20 0.19 0.19 -0.21 -0.20 -0.12 0.13 0.11 8 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.23 0.23 0.24 9 1 -0.21 0.20 -0.20 0.21 -0.20 0.20 0.12 -0.12 0.11 10 6 -0.03 -0.04 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 0.21 0.20 -0.20 0.21 0.20 -0.20 0.12 0.12 -0.11 12 1 0.20 0.22 0.21 0.19 0.21 0.20 -0.12 -0.13 -0.11 13 1 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.23 -0.23 -0.24 14 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.23 0.23 -0.24 16 1 -0.21 -0.20 -0.20 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 17 1 -0.19 -0.20 0.19 -0.19 -0.21 0.20 0.12 0.13 -0.11 43 44 45 T2 T2 T2 Frequencies -- 3194.5094 3194.5094 3194.5094 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6666 6.6666 6.6666 IR Inten -- 0.7930 0.7930 0.7930 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 0.04 -0.02 -0.02 -0.02 -0.02 0.04 3 1 -0.12 -0.12 0.12 -0.11 -0.12 0.12 0.23 0.23 -0.24 4 1 0.12 -0.11 -0.12 -0.24 0.23 0.23 0.12 -0.12 -0.11 5 1 0.23 -0.24 0.23 -0.12 0.13 -0.13 -0.12 0.12 -0.11 6 6 -0.02 0.04 0.02 0.04 -0.02 0.02 0.02 0.02 0.04 7 1 0.23 -0.24 -0.23 -0.12 0.13 0.13 0.12 -0.12 -0.11 8 1 -0.12 -0.12 -0.12 -0.11 -0.12 -0.12 -0.23 -0.23 -0.24 9 1 0.12 -0.11 0.12 -0.24 0.23 -0.23 -0.12 0.12 -0.11 10 6 0.02 0.04 0.02 0.04 0.02 -0.02 -0.02 0.02 0.04 11 1 -0.13 -0.12 0.13 -0.24 -0.23 0.23 0.12 0.12 -0.11 12 1 -0.23 -0.24 -0.23 -0.11 -0.12 -0.12 -0.12 -0.12 -0.11 13 1 0.12 -0.11 -0.12 -0.12 0.12 0.12 0.23 -0.23 -0.24 14 6 0.02 0.04 -0.02 0.04 0.02 0.02 0.02 -0.02 0.04 15 1 0.12 -0.11 0.12 -0.12 0.12 -0.12 -0.23 0.23 -0.24 16 1 -0.13 -0.12 -0.13 -0.24 -0.23 -0.23 -0.12 -0.12 -0.11 17 1 -0.23 -0.24 0.23 -0.11 -0.12 0.12 0.12 0.12 -0.11 ------------------- - 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 -- 390.84022 390.84022 390.84022 X 0.82408 0.00000 -0.56648 Y 0.56648 0.00000 0.82408 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22161 Rotational constants (GHZ): 4.61759 4.61759 4.61759 Zero-point vibrational energy 431060.0 (Joules/Mol) 103.02581 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.28 421.08 421.08 421.08 520.69 (Kelvin) 520.69 656.52 656.52 656.52 1058.92 1353.71 1353.71 1353.71 1550.82 1550.82 1550.82 1704.35 1704.35 1878.68 1878.68 1878.68 2094.22 2094.22 2094.22 2140.14 2140.14 2140.14 2161.33 2161.33 2175.21 2204.72 2204.72 2204.72 4442.19 4442.19 4442.19 4454.12 4587.89 4587.89 4587.89 4589.17 4589.17 4596.18 4596.18 4596.18 Zero-point correction= 0.164182 (Hartree/Particle) Thermal correction to Energy= 0.170802 Thermal correction to Enthalpy= 0.171746 Thermal correction to Gibbs Free Energy= 0.137634 Sum of electronic and zero-point Energies= -214.017102 Sum of electronic and thermal Energies= -214.010482 Sum of electronic and thermal Enthalpies= -214.009538 Sum of electronic and thermal Free Energies= -214.043650 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.180 24.807 71.796 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.403 18.846 12.316 Vibration 1 0.633 1.856 2.242 Vibration 2 0.688 1.687 1.458 Vibration 3 0.688 1.687 1.458 Vibration 4 0.688 1.687 1.458 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.493140D-63 -63.307030 -145.769824 Total V=0 0.162675D+13 12.211322 28.117608 Vib (Bot) 0.269867D-74 -74.568850 -171.701122 Vib (Bot) 1 0.106203D+01 0.026137 0.060184 Vib (Bot) 2 0.652463D+00 -0.185444 -0.427001 Vib (Bot) 3 0.652463D+00 -0.185444 -0.427001 Vib (Bot) 4 0.652463D+00 -0.185444 -0.427001 Vib (Bot) 5 0.505828D+00 -0.295997 -0.681558 Vib (Bot) 6 0.505828D+00 -0.295997 -0.681558 Vib (Bot) 7 0.373885D+00 -0.427262 -0.983808 Vib (Bot) 8 0.373885D+00 -0.427262 -0.983808 Vib (Bot) 9 0.373885D+00 -0.427262 -0.983808 Vib (V=0) 0.890229D+01 0.949502 2.186309 Vib (V=0) 1 0.167384D+01 0.223715 0.515123 Vib (V=0) 2 0.132201D+01 0.121236 0.279157 Vib (V=0) 3 0.132201D+01 0.121236 0.279157 Vib (V=0) 4 0.132201D+01 0.121236 0.279157 Vib (V=0) 5 0.121124D+01 0.083230 0.191645 Vib (V=0) 6 0.121124D+01 0.083230 0.191645 Vib (V=0) 7 0.112433D+01 0.050894 0.117189 Vib (V=0) 8 0.112433D+01 0.050894 0.117189 Vib (V=0) 9 0.112433D+01 0.050894 0.117189 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728893D+04 3.862664 8.894113 ***** 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 0.000006332 0.000006332 0.000006332 3 1 -0.000000469 -0.000000469 0.000001139 4 1 0.000001139 -0.000000469 -0.000000469 5 1 -0.000000469 0.000001139 -0.000000469 6 6 -0.000006332 -0.000006332 0.000006332 7 1 0.000000469 -0.000001139 -0.000000469 8 1 0.000000469 0.000000469 0.000001139 9 1 -0.000001139 0.000000469 -0.000000469 10 6 -0.000006332 0.000006332 -0.000006332 11 1 -0.000001139 -0.000000469 0.000000469 12 1 0.000000469 0.000001139 0.000000469 13 1 0.000000469 -0.000000469 -0.000001139 14 6 0.000006332 -0.000006332 -0.000006332 15 1 -0.000000469 0.000000469 -0.000001139 16 1 0.000001139 0.000000469 0.000000469 17 1 -0.000000469 -0.000001139 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000003137 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 --- 0.00136 0.00346 0.00346 0.00346 0.01078 Eigenvalues --- 0.01078 0.01717 0.01717 0.01717 0.05297 Eigenvalues --- 0.06387 0.06387 0.06387 0.06875 0.06875 Eigenvalues --- 0.06875 0.07910 0.07910 0.10824 0.10824 Eigenvalues --- 0.10824 0.11215 0.11215 0.11215 0.13249 Eigenvalues --- 0.13249 0.19578 0.19578 0.19578 0.23930 Eigenvalues --- 0.42172 0.42172 0.42172 0.61841 0.67080 Eigenvalues --- 0.67080 0.67080 0.77908 0.77908 0.77908 Eigenvalues --- 0.90629 0.90629 0.90629 0.94101 0.94101 Angle between quadratic step and forces= 54.86 degrees. ClnCor: largest displacement from symmetrization is 3.24D-12 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. 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 1.64682 0.00001 0.00000 0.00002 0.00002 1.64684 Y2 1.64682 0.00001 0.00000 0.00002 0.00002 1.64684 Z2 1.64682 0.00001 0.00000 0.00002 0.00002 1.64684 X3 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 Y3 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 Z3 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 X4 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 Y4 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 Z4 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 X5 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 Y5 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 Z5 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 X6 -1.64682 -0.00001 0.00000 -0.00002 -0.00002 -1.64684 Y6 -1.64682 -0.00001 0.00000 -0.00002 -0.00002 -1.64684 Z6 1.64682 0.00001 0.00000 0.00002 0.00002 1.64684 X7 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 Y7 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 Z7 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 X8 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 Y8 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 Z8 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 X9 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 Y9 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 Z9 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 X10 -1.64682 -0.00001 0.00000 -0.00002 -0.00002 -1.64684 Y10 1.64682 0.00001 0.00000 0.00002 0.00002 1.64684 Z10 -1.64682 -0.00001 0.00000 -0.00002 -0.00002 -1.64684 X11 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 Y11 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 Z11 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 X12 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 Y12 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 Z12 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 X13 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 Y13 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 Z13 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 X14 1.64682 0.00001 0.00000 0.00002 0.00002 1.64684 Y14 -1.64682 -0.00001 0.00000 -0.00002 -0.00002 -1.64684 Z14 -1.64682 -0.00001 0.00000 -0.00002 -0.00002 -1.64684 X15 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 Y15 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 Z15 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 X16 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 Y16 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 Z16 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 X17 2.82758 0.00000 0.00000 0.00002 0.00002 2.82760 Y17 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 Z17 -2.82758 0.00000 0.00000 -0.00002 -0.00002 -2.82760 Item Value Threshold Converged? 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