Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105885/Gau-3544.inp" -scrdir="/home/scan-user-1/run/105885/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3545. 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 12-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8807966.cx1b/rwf ----------------------------------------------------------------- # 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; --------------------------------- [N(CH3)4]+ Optimisation+frequency --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50943 H -0.89328 -0.51574 1.86231 H 0.89328 -0.51574 1.86231 H 0. 1.03147 1.86231 C 0. -1.4231 -0.50314 H -0.89328 -1.92771 -0.13453 H 0. -1.41198 -1.59325 H 0.89328 -1.92771 -0.13453 C -1.23244 0.71155 -0.50314 H -1.22281 1.73746 -0.13453 H -1.22281 0.70599 -1.59325 H -2.11609 0.19025 -0.13453 C 1.23244 0.71155 -0.50314 H 2.11609 0.19025 -0.13453 H 1.22281 0.70599 -1.59325 H 1.22281 1.73746 -0.13453 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509429 2 1 0 -0.893281 -0.515736 1.862309 3 1 0 0.893281 -0.515736 1.862309 4 1 0 0.000000 1.031472 1.862309 5 6 0 0.000000 -1.423103 -0.503143 6 1 0 -0.893281 -1.927713 -0.134529 7 1 0 0.000000 -1.411977 -1.593251 8 1 0 0.893281 -1.927713 -0.134529 9 6 0 -1.232443 0.711551 -0.503143 10 1 0 -1.222808 1.737461 -0.134529 11 1 0 -1.222808 0.705989 -1.593251 12 1 0 -2.116089 0.190253 -0.134529 13 6 0 1.232443 0.711551 -0.503143 14 1 0 2.116089 0.190253 -0.134529 15 1 0 1.222808 0.705989 -1.593251 16 1 0 1.222808 1.737461 -0.134529 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090165 1.786562 0.000000 4 H 1.090165 1.786562 1.786562 0.000000 5 C 2.464887 2.686378 2.686378 3.408856 0.000000 6 H 2.686378 2.445616 3.028670 3.679958 1.090165 7 H 3.408856 3.679958 3.679958 4.232178 1.090165 8 H 2.686378 3.028670 2.445616 3.679958 1.090165 9 C 2.464887 2.686378 3.408856 2.686378 2.464887 10 H 2.686378 3.028670 3.679958 2.445616 3.408856 11 H 3.408856 3.679958 4.232178 3.679958 2.686378 12 H 2.686378 2.445616 3.679958 3.028670 2.686378 13 C 2.464887 3.408856 2.686378 2.686378 2.464887 14 H 2.686378 3.679958 2.445616 3.028670 2.686378 15 H 3.408856 4.232178 3.679958 3.679958 2.686378 16 H 2.686378 3.679958 3.028670 2.445616 3.408856 17 N 1.509429 2.128879 2.128879 2.128879 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786562 0.000000 8 H 1.786562 1.786562 0.000000 9 C 2.686378 2.686378 3.408856 0.000000 10 H 3.679958 3.679958 4.232178 1.090165 0.000000 11 H 3.028670 2.445616 3.679958 1.090165 1.786562 12 H 2.445616 3.028670 3.679958 1.090165 1.786562 13 C 3.408856 2.686378 2.686378 2.464887 2.686378 14 H 3.679958 3.028670 2.445616 3.408856 3.679958 15 H 3.679958 2.445616 3.028670 2.686378 3.028670 16 H 4.232178 3.679958 3.679958 2.686378 2.445616 17 N 2.128879 2.128879 2.128879 1.509429 2.128879 11 12 13 14 15 11 H 0.000000 12 H 1.786562 0.000000 13 C 2.686378 3.408856 0.000000 14 H 3.679958 4.232178 1.090165 0.000000 15 H 2.445616 3.679958 1.090165 1.786562 0.000000 16 H 3.028670 3.679958 1.090165 1.786562 1.786562 17 N 2.128879 2.128879 1.509429 2.128879 2.128879 16 17 16 H 0.000000 17 N 2.128879 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871469 0.871469 0.871469 2 1 0 0.233011 1.496301 1.496301 3 1 0 1.496301 0.233011 1.496301 4 1 0 1.496301 1.496301 0.233011 5 6 0 -0.871469 -0.871469 0.871469 6 1 0 -1.496301 -0.233011 1.496301 7 1 0 -1.496301 -1.496301 0.233011 8 1 0 -0.233011 -1.496301 1.496301 9 6 0 -0.871469 0.871469 -0.871469 10 1 0 -0.233011 1.496301 -1.496301 11 1 0 -1.496301 0.233011 -1.496301 12 1 0 -1.496301 1.496301 -0.233011 13 6 0 0.871469 -0.871469 -0.871469 14 1 0 1.496301 -1.496301 -0.233011 15 1 0 0.233011 -1.496301 -1.496301 16 1 0 1.496301 -0.233011 -1.496301 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174957 4.6174957 4.6174957 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 213.0912495079 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-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) = -214.181284210 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 4.49D-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= 7.75D-09 2.59D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.10D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.63D-14 4.53D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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 -- -1.19645 -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 -0.06862 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 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 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63907 1.63907 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90599 1.91317 Alpha virt. eigenvalues -- 1.91317 1.91317 1.92360 1.92360 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40726 2.40726 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47230 2.47836 2.47836 2.47836 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71267 2.71267 2.75275 Alpha virt. eigenvalues -- 2.75275 2.75275 2.95985 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20522 3.20522 3.20522 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32448 3.32448 3.96323 Alpha virt. eigenvalues -- 4.31131 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928666 0.390123 0.390123 0.390123 -0.045921 -0.002990 2 H 0.390123 0.499900 -0.023034 -0.023034 -0.002990 0.003157 3 H 0.390123 -0.023034 0.499900 -0.023034 -0.002990 -0.000389 4 H 0.390123 -0.023034 -0.023034 0.499900 0.003863 0.000010 5 C -0.045921 -0.002990 -0.002990 0.003863 4.928666 0.390123 6 H -0.002990 0.003157 -0.000389 0.000010 0.390123 0.499900 7 H 0.003863 0.000010 0.000010 -0.000192 0.390123 -0.023034 8 H -0.002990 -0.000389 0.003157 0.000010 0.390123 -0.023034 9 C -0.045921 -0.002990 0.003863 -0.002990 -0.045921 -0.002990 10 H -0.002990 -0.000389 0.000010 0.003157 0.003863 0.000010 11 H 0.003863 0.000010 -0.000192 0.000010 -0.002990 -0.000389 12 H -0.002990 0.003157 0.000010 -0.000389 -0.002990 0.003157 13 C -0.045921 0.003863 -0.002990 -0.002990 -0.045921 0.003863 14 H -0.002990 0.000010 0.003157 -0.000389 -0.002990 0.000010 15 H 0.003863 -0.000192 0.000010 0.000010 -0.002990 0.000010 16 H -0.002990 0.000010 -0.000389 0.003157 0.003863 -0.000192 17 N 0.240669 -0.028843 -0.028843 -0.028843 0.240669 -0.028843 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045921 -0.002990 0.003863 -0.002990 2 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003157 3 H 0.000010 0.003157 0.003863 0.000010 -0.000192 0.000010 4 H -0.000192 0.000010 -0.002990 0.003157 0.000010 -0.000389 5 C 0.390123 0.390123 -0.045921 0.003863 -0.002990 -0.002990 6 H -0.023034 -0.023034 -0.002990 0.000010 -0.000389 0.003157 7 H 0.499900 -0.023034 -0.002990 0.000010 0.003157 -0.000389 8 H -0.023034 0.499900 0.003863 -0.000192 0.000010 0.000010 9 C -0.002990 0.003863 4.928666 0.390123 0.390123 0.390123 10 H 0.000010 -0.000192 0.390123 0.499900 -0.023034 -0.023034 11 H 0.003157 0.000010 0.390123 -0.023034 0.499900 -0.023034 12 H -0.000389 0.000010 0.390123 -0.023034 -0.023034 0.499900 13 C -0.002990 -0.002990 -0.045921 -0.002990 -0.002990 0.003863 14 H -0.000389 0.003157 0.003863 0.000010 0.000010 -0.000192 15 H 0.003157 -0.000389 -0.002990 -0.000389 0.003157 0.000010 16 H 0.000010 0.000010 -0.002990 0.003157 -0.000389 0.000010 17 N -0.028843 -0.028843 0.240669 -0.028843 -0.028843 -0.028843 13 14 15 16 17 1 C -0.045921 -0.002990 0.003863 -0.002990 0.240669 2 H 0.003863 0.000010 -0.000192 0.000010 -0.028843 3 H -0.002990 0.003157 0.000010 -0.000389 -0.028843 4 H -0.002990 -0.000389 0.000010 0.003157 -0.028843 5 C -0.045921 -0.002990 -0.002990 0.003863 0.240669 6 H 0.003863 0.000010 0.000010 -0.000192 -0.028843 7 H -0.002990 -0.000389 0.003157 0.000010 -0.028843 8 H -0.002990 0.003157 -0.000389 0.000010 -0.028843 9 C -0.045921 0.003863 -0.002990 -0.002990 0.240669 10 H -0.002990 0.000010 -0.000389 0.003157 -0.028843 11 H -0.002990 0.000010 0.003157 -0.000389 -0.028843 12 H 0.003863 -0.000192 0.000010 0.000010 -0.028843 13 C 4.928666 0.390123 0.390123 0.390123 0.240669 14 H 0.390123 0.499900 -0.023034 -0.023034 -0.028843 15 H 0.390123 -0.023034 0.499900 -0.023034 -0.028843 16 H 0.390123 -0.023034 -0.023034 0.499900 -0.028843 17 N 0.240669 -0.028843 -0.028843 -0.028843 6.780570 Mulliken charges: 1 1 C -0.195586 2 H 0.181623 3 H 0.181623 4 H 0.181623 5 C -0.195586 6 H 0.181623 7 H 0.181623 8 H 0.181623 9 C -0.195586 10 H 0.181623 11 H 0.181623 12 H 0.181623 13 C -0.195586 14 H 0.181623 15 H 0.181623 16 H 0.181623 17 N -0.397133 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349283 5 C 0.349283 9 C 0.349283 13 C 0.349283 17 N -0.397133 APT charges: 1 1 C 0.190824 2 H 0.049950 3 H 0.049950 4 H 0.049950 5 C 0.190824 6 H 0.049950 7 H 0.049950 8 H 0.049950 9 C 0.190824 10 H 0.049950 11 H 0.049950 12 H 0.049950 13 C 0.190824 14 H 0.049950 15 H 0.049950 16 H 0.049950 17 N -0.362695 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340674 5 C 0.340674 9 C 0.340674 13 C 0.340674 17 N -0.362695 Electronic spatial extent (au): = 447.1137 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= -25.8381 YY= -25.8381 ZZ= -25.8381 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= 0.9842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0912 YYYY= -181.0912 ZZZZ= -181.0912 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9837 XXZZ= -53.9837 YYZZ= -53.9837 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130912495079D+02 E-N=-9.116431068992D+02 KE= 2.120120964696D+02 Symmetry A KE= 8.621765752590D+01 Symmetry B1 KE= 4.193147964791D+01 Symmetry B2 KE= 4.193147964791D+01 Symmetry B3 KE= 4.193147964791D+01 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.538 0.000 63.538 0.000 0.000 63.538 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 -0.0009 -0.0008 21.4505 21.4505 21.4505 Low frequencies --- 188.5037 292.6296 292.6296 Diagonal vibrational polarizability: 1.3979965 1.3979965 1.3979965 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 -- 188.5037 292.6288 292.6288 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 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.01 2 1 0.00 -0.20 0.20 0.04 -0.06 0.06 -0.01 -0.30 0.30 3 1 0.20 0.00 -0.20 0.08 -0.02 -0.08 0.27 -0.02 -0.27 4 1 -0.20 0.20 0.00 -0.03 0.03 -0.02 -0.28 0.28 0.02 5 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 6 1 -0.20 0.00 -0.20 -0.28 0.02 -0.28 0.03 0.02 0.03 7 1 0.20 -0.20 0.00 0.27 -0.27 0.02 -0.08 0.07 -0.02 8 1 0.00 0.20 0.20 -0.01 0.30 0.30 -0.04 -0.06 -0.06 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.01 -0.01 10 1 0.00 -0.20 -0.20 0.01 0.30 0.30 0.04 -0.06 -0.06 11 1 -0.20 0.00 0.20 0.28 0.02 -0.28 -0.03 0.02 0.03 12 1 0.20 0.20 0.00 -0.27 -0.27 0.02 0.08 0.08 -0.02 13 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.01 14 1 -0.20 -0.20 0.00 0.03 0.03 -0.02 0.28 0.28 0.02 15 1 0.00 0.20 -0.20 -0.04 -0.06 0.06 0.01 -0.30 0.30 16 1 0.20 0.00 0.20 -0.08 -0.02 -0.07 -0.27 -0.02 -0.27 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 292.6288 361.8900 361.8900 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 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.22 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.22 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.22 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.22 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 10 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 11 1 -0.21 0.03 0.21 0.09 -0.26 -0.08 -0.14 -0.15 0.15 12 1 0.21 0.21 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 13 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 14 1 0.21 0.21 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 15 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 16 1 -0.21 0.03 -0.21 -0.09 0.26 -0.08 0.14 0.15 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 456.2960 456.2960 456.2960 Red. masses -- 2.3670 2.3670 2.3670 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2514 0.2514 0.2514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.09 0.16 0.04 0.04 -0.01 -0.12 -0.12 2 1 0.00 -0.17 0.17 0.32 0.12 0.13 0.16 -0.03 -0.03 3 1 -0.15 -0.30 0.03 0.16 -0.06 -0.06 0.00 -0.19 -0.20 4 1 0.14 -0.02 0.30 0.16 -0.06 -0.05 0.00 -0.20 -0.19 5 6 0.15 0.06 -0.06 0.01 -0.11 -0.07 0.02 -0.09 0.13 6 1 0.16 -0.01 0.01 -0.13 -0.33 0.02 0.06 -0.14 0.21 7 1 0.15 -0.01 0.02 0.15 -0.07 -0.25 0.00 -0.20 0.25 8 1 0.28 0.13 -0.13 0.05 -0.17 -0.17 0.22 0.03 0.04 9 6 -0.15 0.06 -0.06 0.00 -0.07 -0.11 0.02 0.13 -0.09 10 1 -0.28 0.13 -0.13 0.04 -0.16 -0.17 0.22 0.04 0.03 11 1 -0.16 -0.01 0.02 0.15 -0.25 -0.07 0.00 0.25 -0.20 12 1 -0.15 -0.02 0.02 -0.14 0.02 -0.33 0.06 0.21 -0.14 13 6 0.00 -0.09 0.09 -0.15 0.08 0.08 0.05 0.10 0.10 14 1 -0.14 -0.03 0.30 -0.15 0.03 0.03 0.06 0.21 0.20 15 1 0.00 -0.17 0.17 -0.23 0.13 0.13 0.27 -0.02 -0.02 16 1 0.15 -0.30 0.03 -0.14 0.02 0.03 0.06 0.20 0.21 17 7 0.00 0.10 -0.11 -0.03 0.10 0.10 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.9440 940.8317 940.8317 Red. masses -- 4.0039 2.6869 2.6869 Frc consts -- 1.2777 1.4013 1.4013 IR Inten -- 0.0000 21.7750 21.7750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.12 0.14 0.14 0.00 -0.04 0.04 2 1 -0.14 -0.15 -0.15 0.13 0.14 0.14 0.00 0.09 -0.08 3 1 -0.15 -0.14 -0.15 0.09 0.03 0.06 0.22 0.26 0.13 4 1 -0.15 -0.15 -0.14 0.09 0.06 0.03 -0.22 -0.14 -0.26 5 6 0.15 0.15 -0.15 0.03 0.05 -0.10 0.14 0.10 -0.10 6 1 0.15 0.14 -0.15 0.18 0.11 -0.03 0.10 0.14 -0.18 7 1 0.15 0.15 -0.14 -0.12 -0.15 0.23 0.10 0.19 -0.14 8 1 0.14 0.15 -0.15 0.21 0.23 -0.11 -0.11 -0.04 0.03 9 6 0.15 -0.15 0.15 0.03 -0.10 0.05 -0.14 0.10 -0.10 10 1 0.14 -0.15 0.15 0.21 -0.11 0.23 0.12 -0.04 0.04 11 1 0.15 -0.14 0.15 -0.12 0.23 -0.16 -0.10 0.14 -0.19 12 1 0.15 -0.15 0.14 0.18 -0.03 0.11 -0.10 0.19 -0.14 13 6 -0.15 0.15 0.15 -0.07 -0.01 -0.01 0.00 -0.04 0.04 14 1 -0.15 0.15 0.14 -0.04 0.19 0.16 0.22 -0.14 -0.26 15 1 -0.14 0.15 0.15 0.29 -0.19 -0.19 0.00 0.09 -0.09 16 1 -0.15 0.14 0.15 -0.04 0.16 0.19 -0.22 0.26 0.13 17 7 0.00 0.00 0.00 -0.17 -0.11 -0.11 0.00 -0.17 0.17 13 14 15 T2 T1 T1 Frequencies -- 940.8317 1077.8575 1077.8575 Red. masses -- 2.6869 1.1940 1.1940 Frc consts -- 1.4013 0.8173 0.8173 IR Inten -- 21.7750 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 -0.06 0.02 0.04 0.02 -0.04 0.02 2 1 0.28 0.18 0.18 0.30 0.24 0.19 -0.11 -0.01 -0.15 3 1 -0.05 -0.16 -0.20 0.05 -0.10 -0.19 0.15 0.21 0.15 4 1 -0.05 -0.19 -0.16 -0.05 -0.24 -0.21 -0.15 0.00 -0.10 5 6 0.03 0.10 -0.03 -0.02 -0.02 -0.04 -0.06 0.04 -0.02 6 1 -0.14 -0.25 0.16 0.15 0.10 0.00 -0.05 -0.20 0.24 7 1 0.19 0.04 -0.13 -0.15 -0.15 0.21 0.05 -0.19 0.10 8 1 0.19 0.09 -0.22 0.11 0.15 -0.01 0.30 0.19 -0.24 9 6 0.03 -0.04 0.10 0.02 -0.02 -0.04 0.06 0.04 -0.02 10 1 0.19 -0.22 0.09 -0.11 0.15 -0.01 -0.30 0.19 -0.24 11 1 0.19 -0.14 0.04 -0.15 0.10 0.00 0.05 -0.21 0.24 12 1 -0.14 0.16 -0.24 0.15 -0.15 0.21 -0.05 -0.19 0.10 13 6 0.13 -0.14 -0.14 0.06 0.02 0.04 -0.02 -0.04 0.02 14 1 0.10 -0.08 -0.05 0.05 -0.24 -0.21 0.15 0.00 -0.10 15 1 0.10 -0.13 -0.13 -0.30 0.24 0.19 0.11 -0.01 -0.15 16 1 0.10 -0.05 -0.08 -0.05 -0.10 -0.19 -0.15 0.20 0.15 17 7 -0.16 0.12 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8575 1184.5713 1184.5713 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 6 0.00 0.05 -0.05 0.07 -0.03 -0.03 0.00 0.06 -0.06 2 1 0.00 -0.11 0.11 -0.25 -0.20 -0.20 0.00 -0.11 0.11 3 1 -0.22 -0.23 -0.11 0.00 0.12 0.19 -0.23 -0.21 -0.11 4 1 0.22 0.11 0.23 0.00 0.19 0.12 0.23 0.11 0.21 5 6 0.00 0.05 0.05 -0.07 0.03 -0.03 0.00 -0.06 -0.06 6 1 -0.22 -0.23 0.11 0.00 -0.12 0.19 0.23 0.21 -0.11 7 1 0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 -0.11 0.21 8 1 0.00 -0.11 -0.11 0.25 0.20 -0.20 0.00 0.11 0.11 9 6 0.00 -0.05 -0.05 -0.07 -0.03 0.03 0.00 0.06 0.06 10 1 0.00 0.11 0.11 0.25 -0.20 0.20 0.00 -0.11 -0.11 11 1 -0.22 0.23 -0.11 0.00 0.12 -0.19 0.23 -0.21 0.11 12 1 0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 0.11 -0.21 13 6 0.00 -0.05 0.05 0.07 0.03 0.03 0.00 -0.06 0.06 14 1 0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 -0.11 -0.21 15 1 0.00 0.11 -0.11 -0.25 0.20 0.20 0.00 0.11 -0.11 16 1 -0.22 0.23 0.11 0.00 -0.12 -0.19 -0.23 0.21 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.7258 1305.7258 1305.7258 Red. masses -- 2.0680 2.0680 2.0680 Frc consts -- 2.0773 2.0773 2.0773 IR Inten -- 1.0816 1.0816 1.0816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.08 0.09 -0.04 -0.04 0.04 0.04 0.04 2 1 0.00 0.21 -0.21 -0.24 -0.21 -0.21 -0.05 -0.01 -0.01 3 1 0.28 0.20 0.08 -0.08 0.12 0.28 -0.01 -0.05 -0.01 4 1 -0.28 -0.08 -0.20 -0.07 0.28 0.12 -0.01 -0.01 -0.05 5 6 0.02 -0.06 0.06 0.08 -0.05 -0.03 0.05 0.06 0.07 6 1 -0.04 0.11 -0.17 0.11 0.17 -0.23 -0.27 -0.13 -0.07 7 1 -0.04 0.17 -0.11 -0.22 0.14 0.06 0.19 0.19 -0.21 8 1 -0.10 -0.11 0.11 -0.18 -0.02 0.26 -0.13 -0.27 -0.07 9 6 -0.02 -0.06 0.06 0.08 -0.03 -0.05 0.05 0.07 0.06 10 1 0.09 -0.11 0.11 -0.18 0.26 -0.02 -0.13 -0.07 -0.27 11 1 0.04 0.11 -0.17 -0.22 0.06 0.14 0.19 -0.21 0.19 12 1 0.04 0.17 -0.11 0.11 -0.23 0.17 -0.27 -0.07 -0.13 13 6 0.00 -0.08 0.08 0.07 -0.02 -0.02 0.07 0.05 0.05 14 1 0.28 -0.08 -0.20 -0.03 -0.09 0.01 -0.07 -0.27 -0.13 15 1 0.00 0.21 -0.21 -0.13 0.08 0.08 -0.20 0.19 0.19 16 1 -0.28 0.20 0.08 -0.03 0.01 -0.09 -0.07 -0.13 -0.27 17 7 0.00 0.16 -0.16 -0.18 0.09 0.09 -0.13 -0.13 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.5470 1455.5470 1455.5470 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4282 1.4282 1.4282 IR Inten -- 5.4630 5.4630 5.4630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.04 -0.03 -0.03 -0.03 2 1 0.00 0.02 -0.02 -0.34 -0.16 -0.16 0.23 0.11 0.11 3 1 0.02 0.01 0.00 -0.17 -0.33 -0.15 0.10 0.24 0.13 4 1 -0.02 0.00 -0.01 -0.17 -0.15 -0.33 0.10 0.13 0.24 5 6 0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 -0.03 0.03 6 1 -0.17 -0.33 0.15 0.02 0.01 0.00 0.10 0.24 -0.13 7 1 -0.17 -0.15 0.33 -0.02 0.00 0.01 0.10 0.13 -0.24 8 1 -0.34 -0.16 0.16 0.00 0.02 0.02 0.23 0.10 -0.10 9 6 -0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 0.03 -0.03 10 1 0.34 -0.16 0.16 0.00 0.02 0.02 0.23 -0.11 0.11 11 1 0.17 -0.33 0.15 -0.02 0.01 0.00 0.10 -0.24 0.13 12 1 0.17 -0.15 0.33 0.02 0.00 0.01 0.10 -0.13 0.24 13 6 0.00 0.00 0.00 -0.05 0.04 0.04 -0.03 0.03 0.03 14 1 0.02 0.00 -0.01 0.17 -0.15 -0.33 0.10 -0.13 -0.24 15 1 0.00 0.02 -0.02 0.34 -0.16 -0.16 0.23 -0.10 -0.10 16 1 -0.02 0.01 0.00 0.17 -0.33 -0.15 0.10 -0.24 -0.13 17 7 0.00 0.03 -0.03 0.00 0.03 0.03 -0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.4664 1487.4664 1487.4664 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 6 0.00 0.02 -0.02 -0.01 -0.01 0.02 0.03 -0.02 -0.01 2 1 0.00 -0.25 0.25 -0.09 0.13 -0.20 0.18 0.15 0.00 3 1 -0.07 0.14 0.19 0.18 -0.05 -0.22 -0.26 -0.13 0.15 4 1 0.07 -0.19 -0.14 0.09 0.02 0.14 -0.30 0.26 -0.05 5 6 0.00 0.02 0.02 -0.03 0.01 -0.02 -0.01 0.02 0.01 6 1 -0.07 0.14 -0.19 0.30 0.05 0.26 0.09 0.14 -0.02 7 1 0.07 -0.19 0.14 0.26 -0.15 -0.14 0.18 -0.22 0.05 8 1 0.00 -0.25 -0.25 -0.18 0.00 0.15 -0.09 -0.20 -0.13 9 6 0.00 -0.02 -0.02 0.03 0.01 -0.02 0.01 0.02 0.01 10 1 0.00 0.25 0.26 0.18 0.00 0.15 0.09 -0.20 -0.12 11 1 -0.07 -0.14 0.19 -0.30 0.05 0.26 -0.09 0.13 -0.02 12 1 0.07 0.19 -0.14 -0.26 -0.15 -0.13 -0.18 -0.22 0.05 13 6 0.00 -0.02 0.02 0.01 -0.01 0.02 -0.03 -0.02 -0.01 14 1 0.07 0.19 0.14 -0.09 0.02 0.13 0.30 0.26 -0.05 15 1 0.00 0.25 -0.26 0.09 0.12 -0.20 -0.18 0.15 0.00 16 1 -0.07 -0.14 -0.19 -0.18 -0.05 -0.22 0.26 -0.14 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1502.1941 1502.1941 1511.8333 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3750 1.3750 1.5852 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.01 0.01 0.04 0.04 0.04 2 1 0.00 -0.25 0.25 -0.17 -0.08 -0.08 -0.24 -0.11 -0.11 3 1 -0.06 0.15 0.19 0.26 0.09 -0.18 -0.11 -0.24 -0.11 4 1 0.06 -0.19 -0.15 0.26 -0.18 0.08 -0.11 -0.11 -0.24 5 6 0.00 -0.02 -0.02 0.02 -0.01 0.01 -0.04 -0.04 0.04 6 1 0.06 -0.15 0.19 -0.26 -0.09 -0.18 0.11 0.24 -0.11 7 1 -0.06 0.19 -0.15 -0.26 0.18 0.08 0.11 0.11 -0.24 8 1 0.00 0.25 0.25 0.17 0.08 -0.08 0.24 0.11 -0.11 9 6 0.00 0.02 0.02 0.02 0.01 -0.01 -0.04 0.04 -0.04 10 1 0.00 -0.25 -0.25 0.17 -0.08 0.08 0.24 -0.11 0.11 11 1 0.06 0.15 -0.19 -0.26 0.09 0.18 0.11 -0.24 0.11 12 1 -0.06 -0.19 0.15 -0.26 -0.18 -0.08 0.11 -0.11 0.24 13 6 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.04 14 1 0.06 0.19 0.15 0.26 0.18 -0.08 -0.11 0.11 0.24 15 1 0.00 0.25 -0.25 -0.17 0.08 0.08 -0.24 0.11 0.11 16 1 -0.06 -0.15 -0.19 0.26 -0.09 0.18 -0.11 0.24 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.3531 1532.3531 1532.3531 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4638 1.4638 1.4638 IR Inten -- 53.3928 53.3928 53.3928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.00 2 1 -0.23 -0.11 -0.11 0.00 0.29 -0.29 0.01 0.01 0.01 3 1 0.31 0.12 -0.20 0.05 -0.20 -0.24 0.00 0.00 0.01 4 1 0.31 -0.20 0.12 -0.05 0.24 0.20 0.00 0.01 0.00 5 6 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.18 0.19 0.00 -0.17 -0.06 -0.12 0.19 -0.11 0.29 7 1 0.24 -0.27 0.03 -0.17 0.12 0.06 0.10 0.11 -0.22 8 1 -0.15 -0.23 -0.09 0.14 0.07 -0.07 -0.10 0.20 0.29 9 6 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.01 10 1 -0.15 -0.09 -0.23 -0.14 0.07 -0.07 -0.10 0.29 0.20 11 1 0.24 0.03 -0.27 0.17 -0.06 -0.12 0.10 -0.22 0.11 12 1 0.18 0.00 0.19 0.17 0.12 0.06 0.19 0.29 -0.11 13 6 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.01 -0.01 14 1 0.12 0.07 -0.05 0.05 0.24 0.20 0.29 0.19 -0.10 15 1 -0.08 0.03 0.03 0.00 0.29 -0.29 -0.22 0.10 0.10 16 1 0.12 -0.05 0.07 -0.05 -0.20 -0.24 0.29 -0.11 0.19 17 7 -0.04 0.02 0.02 0.00 -0.04 0.04 -0.03 -0.03 -0.03 34 35 36 T2 T2 T2 Frequencies -- 3087.4939 3087.4939 3087.4939 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7864 5.7864 5.7864 IR Inten -- 1.0659 1.0659 1.0659 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.01 2 1 0.24 -0.22 -0.22 0.02 -0.02 -0.02 0.18 -0.17 -0.17 3 1 -0.23 0.24 -0.23 -0.01 0.01 -0.01 -0.16 0.18 -0.17 4 1 -0.23 -0.23 0.24 -0.02 -0.02 0.02 -0.16 -0.17 0.18 5 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.01 0.01 -0.01 6 1 -0.02 0.02 0.02 0.23 -0.24 -0.23 -0.16 0.17 0.16 7 1 -0.01 -0.01 -0.01 0.23 0.23 0.24 -0.16 -0.16 -0.17 8 1 0.01 -0.01 0.01 -0.24 0.23 -0.23 0.18 -0.17 0.17 9 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.01 0.01 10 1 -0.02 -0.02 0.02 0.24 0.23 -0.23 0.18 0.17 -0.17 11 1 0.02 0.02 0.02 -0.23 -0.25 -0.23 -0.16 -0.17 -0.16 12 1 0.02 -0.02 -0.02 -0.23 0.23 0.25 -0.16 0.16 0.17 13 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 14 1 0.23 -0.23 0.25 0.02 -0.02 0.02 -0.16 0.16 -0.17 15 1 -0.24 -0.23 -0.23 -0.02 -0.02 -0.02 0.17 0.16 0.16 16 1 0.23 0.25 -0.23 0.01 0.01 -0.01 -0.16 -0.17 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.7838 3188.7653 3188.7653 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8301 6.6426 6.6426 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 0.05 -0.02 -0.02 2 1 0.17 -0.16 -0.16 0.00 0.00 0.01 -0.30 0.28 0.28 3 1 -0.16 0.17 -0.16 -0.20 0.21 -0.20 -0.14 0.15 -0.15 4 1 -0.16 -0.16 0.17 0.20 0.19 -0.21 -0.13 -0.14 0.14 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.03 0.02 6 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 0.15 -0.15 -0.15 7 1 0.16 0.16 0.17 0.20 0.19 0.21 -0.14 -0.13 -0.14 8 1 -0.17 0.16 -0.16 0.00 0.00 -0.01 0.01 -0.01 0.01 9 6 -0.01 0.01 -0.01 0.00 0.03 0.03 0.00 0.02 0.02 10 1 -0.17 -0.16 0.16 0.00 0.01 0.00 -0.01 -0.01 0.01 11 1 0.16 0.17 0.16 -0.20 -0.21 -0.20 -0.15 -0.15 -0.14 12 1 0.16 -0.16 -0.17 0.21 -0.20 -0.21 0.14 -0.13 -0.14 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.05 -0.03 -0.02 14 1 -0.16 0.16 -0.17 0.21 -0.20 0.21 0.13 -0.14 0.14 15 1 0.17 0.16 0.16 0.00 0.01 0.00 0.30 0.28 0.28 16 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 0.14 0.15 -0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3188.7653 3189.6582 3189.6582 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6426 6.6543 6.6543 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 -0.03 0.03 -0.04 0.02 0.02 2 1 -0.01 0.01 0.01 0.00 -0.01 0.01 0.24 -0.23 -0.23 3 1 0.14 -0.15 0.14 -0.20 0.21 -0.20 0.11 -0.12 0.12 4 1 -0.15 -0.15 0.16 0.20 0.20 -0.21 0.11 0.12 -0.12 5 6 0.05 -0.02 0.03 0.00 0.03 0.03 0.04 -0.02 0.02 6 1 -0.13 0.14 0.14 0.20 -0.21 -0.20 -0.11 0.12 0.12 7 1 -0.14 -0.16 -0.16 -0.20 -0.20 -0.21 -0.11 -0.12 -0.12 8 1 -0.30 0.28 -0.28 0.00 0.01 0.01 -0.24 0.23 -0.23 9 6 -0.05 -0.02 0.02 0.00 -0.03 -0.03 0.04 0.02 -0.02 10 1 0.30 0.28 -0.28 0.00 -0.01 -0.01 -0.24 -0.23 0.23 11 1 0.13 0.15 0.14 0.20 0.21 0.20 -0.11 -0.12 -0.12 12 1 0.14 -0.15 -0.15 -0.20 0.20 0.21 -0.11 0.12 0.12 13 6 0.00 0.02 -0.02 0.00 0.03 -0.03 -0.04 -0.02 -0.02 14 1 0.15 -0.14 0.15 0.20 -0.20 0.21 0.11 -0.12 0.12 15 1 0.01 0.01 0.01 0.00 0.01 -0.01 0.24 0.23 0.23 16 1 -0.13 -0.14 0.13 -0.20 -0.21 0.20 0.11 0.12 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.5272 3194.5272 3194.5272 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6667 6.6667 6.6667 IR Inten -- 0.7929 0.7929 0.7929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.03 0.02 0.01 0.00 0.04 -0.04 2 1 0.21 -0.19 -0.19 0.21 -0.21 -0.21 -0.01 0.01 0.00 3 1 0.09 -0.10 0.10 0.11 -0.12 0.11 0.25 -0.25 0.24 4 1 0.11 0.11 -0.11 0.08 0.09 -0.09 -0.25 -0.24 0.26 5 6 -0.04 0.01 -0.03 -0.01 0.04 0.04 -0.03 0.01 -0.02 6 1 0.07 -0.07 -0.08 0.27 -0.28 -0.26 0.06 -0.07 -0.07 7 1 0.15 0.16 0.16 -0.22 -0.21 -0.23 0.09 0.10 0.10 8 1 0.23 -0.22 0.22 0.05 -0.04 0.06 0.18 -0.17 0.17 9 6 -0.04 -0.03 0.01 -0.01 0.04 0.04 0.03 0.01 -0.02 10 1 0.24 0.23 -0.23 0.03 0.04 -0.03 -0.17 -0.16 0.16 11 1 0.16 0.17 0.17 -0.23 -0.23 -0.22 -0.06 -0.07 -0.06 12 1 0.07 -0.08 -0.08 0.26 -0.26 -0.27 -0.09 0.09 0.09 13 6 -0.04 -0.02 -0.02 0.02 0.01 0.01 0.00 0.04 -0.04 14 1 0.12 -0.13 0.13 -0.04 0.04 -0.05 0.25 -0.25 0.26 15 1 0.27 0.25 0.25 -0.13 -0.12 -0.13 0.01 0.02 0.01 16 1 0.13 0.14 -0.14 -0.07 -0.07 0.07 -0.24 -0.25 0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84848 390.84848 390.84848 X 0.61295 0.00000 0.79012 Y 0.79012 0.00000 -0.61295 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61750 4.61750 4.61750 Zero-point vibrational energy 431057.4 (Joules/Mol) 103.02519 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.21 421.03 421.03 421.03 520.68 (Kelvin) 520.68 656.51 656.51 656.51 1058.86 1353.65 1353.65 1353.65 1550.79 1550.79 1550.79 1704.33 1704.33 1878.65 1878.65 1878.65 2094.20 2094.20 2094.20 2140.13 2140.13 2140.13 2161.32 2161.32 2175.19 2204.71 2204.71 2204.71 4442.21 4442.21 4442.21 4454.14 4587.92 4587.92 4587.92 4589.20 4589.20 4596.21 4596.21 4596.21 Zero-point correction= 0.164181 (Hartree/Particle) Thermal correction to Energy= 0.170802 Thermal correction to Enthalpy= 0.171746 Thermal correction to Gibbs Free Energy= 0.137632 Sum of electronic and zero-point Energies= -214.017103 Sum of electronic and thermal Energies= -214.010483 Sum of electronic and thermal Enthalpies= -214.009538 Sum of electronic and thermal Free Energies= -214.043652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.180 24.808 71.797 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.402 18.846 12.318 Vibration 1 0.633 1.856 2.242 Vibration 2 0.688 1.687 1.459 Vibration 3 0.688 1.687 1.459 Vibration 4 0.688 1.687 1.459 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 0.493858D-63 -63.306398 -145.768369 Total V=0 0.162743D+13 12.211501 28.118020 Vib (Bot) 0.270251D-74 -74.568232 -171.699699 Vib (Bot) 1 0.106231D+01 0.026250 0.060444 Vib (Bot) 2 0.652562D+00 -0.185379 -0.426850 Vib (Bot) 3 0.652562D+00 -0.185379 -0.426850 Vib (Bot) 4 0.652562D+00 -0.185379 -0.426850 Vib (Bot) 5 0.505843D+00 -0.295984 -0.681529 Vib (Bot) 6 0.505843D+00 -0.295984 -0.681529 Vib (Bot) 7 0.373898D+00 -0.427247 -0.983773 Vib (Bot) 8 0.373898D+00 -0.427247 -0.983773 Vib (Bot) 9 0.373898D+00 -0.427247 -0.983773 Vib (V=0) 0.890568D+01 0.949667 2.186690 Vib (V=0) 1 0.167409D+01 0.223780 0.515272 Vib (V=0) 2 0.132209D+01 0.121262 0.279216 Vib (V=0) 3 0.132209D+01 0.121262 0.279216 Vib (V=0) 4 0.132209D+01 0.121262 0.279216 Vib (V=0) 5 0.121125D+01 0.083234 0.191653 Vib (V=0) 6 0.121125D+01 0.083234 0.191653 Vib (V=0) 7 0.112434D+01 0.050897 0.117196 Vib (V=0) 8 0.112434D+01 0.050897 0.117196 Vib (V=0) 9 0.112434D+01 0.050897 0.117196 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728917D+04 3.862678 8.894144 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000610 2 1 0.000000145 0.000000084 -0.000000023 3 1 -0.000000145 0.000000084 -0.000000023 4 1 0.000000000 -0.000000168 -0.000000023 5 6 0.000000000 -0.000000575 -0.000000203 6 1 0.000000145 0.000000049 -0.000000071 7 1 0.000000000 -0.000000034 0.000000166 8 1 -0.000000145 0.000000049 -0.000000071 9 6 -0.000000498 0.000000287 -0.000000203 10 1 -0.000000030 -0.000000150 -0.000000071 11 1 -0.000000030 0.000000017 0.000000166 12 1 0.000000115 0.000000101 -0.000000071 13 6 0.000000498 0.000000287 -0.000000203 14 1 -0.000000115 0.000000101 -0.000000071 15 1 0.000000030 0.000000017 0.000000166 16 1 0.000000030 -0.000000150 -0.000000071 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000610 RMS 0.000000189 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 0.05296 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 0.19577 0.19577 0.19577 0.23929 Eigenvalues --- 0.42171 0.42171 0.42171 0.61839 0.67075 Eigenvalues --- 0.67075 0.67075 0.77909 0.77909 0.77909 Eigenvalues --- 0.90629 0.90629 0.90629 0.94102 0.94102 Angle between quadratic step and forces= 56.68 degrees. ClnCor: largest displacement from symmetrization is 2.01D-12 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.62D-15 for atom 15. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 X2 -1.68806 0.00000 0.00000 0.00000 0.00000 -1.68806 Y2 -0.97460 0.00000 0.00000 0.00000 0.00000 -0.97460 Z2 3.51925 0.00000 0.00000 0.00000 0.00000 3.51925 X3 1.68806 0.00000 0.00000 0.00000 0.00000 1.68806 Y3 -0.97460 0.00000 0.00000 0.00000 0.00000 -0.97460 Z3 3.51925 0.00000 0.00000 0.00000 0.00000 3.51925 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.94920 0.00000 0.00000 0.00000 0.00000 1.94920 Z4 3.51925 0.00000 0.00000 0.00000 0.00000 3.51925 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68927 0.00000 0.00000 0.00000 0.00000 -2.68928 Z5 -0.95080 0.00000 0.00000 0.00000 0.00000 -0.95080 X6 -1.68806 0.00000 0.00000 0.00000 0.00000 -1.68806 Y6 -3.64285 0.00000 0.00000 0.00000 0.00000 -3.64285 Z6 -0.25422 0.00000 0.00000 0.00000 0.00000 -0.25422 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66825 0.00000 0.00000 0.00000 0.00000 -2.66825 Z7 -3.01081 0.00000 0.00000 0.00000 0.00000 -3.01081 X8 1.68806 0.00000 0.00000 0.00000 0.00000 1.68806 Y8 -3.64285 0.00000 0.00000 0.00000 0.00000 -3.64285 Z8 -0.25422 0.00000 0.00000 0.00000 0.00000 -0.25422 X9 -2.32898 0.00000 0.00000 0.00000 0.00000 -2.32898 Y9 1.34464 0.00000 0.00000 0.00000 0.00000 1.34464 Z9 -0.95080 0.00000 0.00000 0.00000 0.00000 -0.95080 X10 -2.31077 0.00000 0.00000 0.00000 0.00000 -2.31077 Y10 3.28332 0.00000 0.00000 0.00000 0.00000 3.28333 Z10 -0.25422 0.00000 0.00000 0.00000 0.00000 -0.25422 X11 -2.31077 0.00000 0.00000 0.00000 0.00000 -2.31077 Y11 1.33413 0.00000 0.00000 0.00000 0.00000 1.33413 Z11 -3.01081 0.00000 0.00000 0.00000 0.00000 -3.01081 X12 -3.99883 0.00000 0.00000 0.00000 0.00000 -3.99883 Y12 0.35953 0.00000 0.00000 0.00000 0.00000 0.35953 Z12 -0.25422 0.00000 0.00000 0.00000 0.00000 -0.25422 X13 2.32898 0.00000 0.00000 0.00000 0.00000 2.32898 Y13 1.34464 0.00000 0.00000 0.00000 0.00000 1.34464 Z13 -0.95080 0.00000 0.00000 0.00000 0.00000 -0.95080 X14 3.99883 0.00000 0.00000 0.00000 0.00000 3.99883 Y14 0.35953 0.00000 0.00000 0.00000 0.00000 0.35953 Z14 -0.25422 0.00000 0.00000 0.00000 0.00000 -0.25422 X15 2.31077 0.00000 0.00000 0.00000 0.00000 2.31077 Y15 1.33413 0.00000 0.00000 0.00000 0.00000 1.33413 Z15 -3.01081 0.00000 0.00000 0.00000 0.00000 -3.01081 X16 2.31077 0.00000 0.00000 0.00000 0.00000 2.31077 Y16 3.28332 0.00000 0.00000 0.00000 0.00000 3.28333 Z16 -0.25422 0.00000 0.00000 0.00000 0.00000 -0.25422 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.394455D-12 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 12 21:27:53 2015.