Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\P\first opt\KK_P_OPT1_POINT.c Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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; ------------------------- KK_P_opt1_pointgroup_freq ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04871 1.04871 1.04871 H 1.68346 1.68346 0.42464 H 0.42464 1.68346 1.68346 H 1.68346 0.42464 1.68346 C -1.04871 -1.04871 1.04871 C 1.04871 -1.04871 -1.04871 H -1.68346 -1.68346 0.42464 H -0.42464 -1.68346 1.68346 H -1.68346 -0.42464 1.68346 H 1.68346 -1.68346 -0.42464 H 0.42464 -1.68346 -1.68346 H 1.68346 -0.42464 -1.68346 C -1.04871 1.04871 -1.04871 H -1.68346 0.42464 -1.68346 H -1.68346 1.68346 -0.42464 H -0.42464 1.68346 -1.68346 P 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 1.048706 1.048706 1.048706 2 1 0 1.683455 1.683455 0.424642 3 1 0 0.424642 1.683455 1.683455 4 1 0 1.683455 0.424642 1.683455 5 6 0 -1.048706 -1.048706 1.048706 6 6 0 1.048706 -1.048706 -1.048706 7 1 0 -1.683455 -1.683455 0.424642 8 1 0 -0.424642 -1.683455 1.683455 9 1 0 -1.683455 -0.424642 1.683455 10 1 0 1.683455 -1.683455 -0.424642 11 1 0 0.424642 -1.683455 -1.683455 12 1 0 1.683455 -0.424642 -1.683455 13 6 0 -1.048706 1.048706 -1.048706 14 1 0 -1.683455 0.424642 -1.683455 15 1 0 -1.683455 1.683455 -0.424642 16 1 0 -0.424642 1.683455 -1.683455 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093283 0.000000 3 H 1.093283 1.780230 0.000000 4 H 1.093283 1.780230 1.780230 0.000000 5 C 2.966188 3.913932 3.168338 3.168338 0.000000 6 C 2.966188 3.168338 3.913932 3.168338 2.966188 7 H 3.913932 4.761530 4.167105 4.167105 1.093283 8 H 3.168338 4.167105 3.472372 2.981299 1.093283 9 H 3.168338 4.167105 2.981299 3.472372 1.093283 10 H 3.168338 3.472372 4.167105 2.981299 3.168338 11 H 3.913932 4.167105 4.761530 4.167105 3.168338 12 H 3.168338 2.981299 4.167105 3.472372 3.913932 13 C 2.966188 3.168338 3.168338 3.913932 2.966188 14 H 3.913932 4.167105 4.167105 4.761530 3.168338 15 H 3.168338 3.472372 2.981299 4.167105 3.168338 16 H 3.168338 2.981299 3.472372 4.167105 3.913932 17 P 1.816412 2.418339 2.418339 2.418339 1.816412 6 7 8 9 10 6 C 0.000000 7 H 3.168338 0.000000 8 H 3.168338 1.780230 0.000000 9 H 3.913932 1.780230 1.780230 0.000000 10 H 1.093283 3.472372 2.981299 4.167105 0.000000 11 H 1.093283 2.981299 3.472372 4.167105 1.780230 12 H 1.093283 4.167105 4.167105 4.761530 1.780230 13 C 2.966188 3.168338 3.913932 3.168338 3.913932 14 H 3.168338 2.981299 4.167105 3.472372 4.167105 15 H 3.913932 3.472372 4.167105 2.981299 4.761530 16 H 3.168338 4.167105 4.761530 4.167105 4.167105 17 P 1.816412 2.418339 2.418339 2.418339 2.418339 11 12 13 14 15 11 H 0.000000 12 H 1.780230 0.000000 13 C 3.168338 3.168338 0.000000 14 H 2.981299 3.472372 1.093283 0.000000 15 H 4.167105 4.167105 1.093283 1.780230 0.000000 16 H 3.472372 2.981299 1.093283 1.780230 1.780230 17 P 2.418339 2.418339 1.816412 2.418339 2.418339 16 17 16 H 0.000000 17 P 2.418339 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),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 1.048706 1.048706 1.048706 2 1 0 1.683455 1.683455 0.424642 3 1 0 0.424642 1.683455 1.683455 4 1 0 1.683455 0.424642 1.683455 5 6 0 -1.048706 -1.048706 1.048706 6 6 0 1.048706 -1.048706 -1.048706 7 1 0 -1.683455 -1.683455 0.424642 8 1 0 -0.424642 -1.683455 1.683455 9 1 0 -1.683455 -0.424642 1.683455 10 1 0 1.683455 -1.683455 -0.424642 11 1 0 0.424642 -1.683455 -1.683455 12 1 0 1.683455 -0.424642 -1.683455 13 6 0 -1.048706 1.048706 -1.048706 14 1 0 -1.683455 0.424642 -1.683455 15 1 0 -1.683455 1.683455 -0.424642 16 1 0 -0.424642 1.683455 -1.683455 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089203 3.3089203 3.3089203 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6773360183 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= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (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=59284081. 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) = -500.827030386 A.U. after 12 cycles NFock= 12 Conv=0.15D-09 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10545167D+02 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=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.18D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.73D-04 4.44D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.37D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.51D-13 9.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 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) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10153 -0.05100 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19721 0.19721 0.19721 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29672 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47403 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57689 0.57689 0.57689 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71108 0.71619 0.71619 0.71619 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81615 0.81615 1.09569 Alpha virt. eigenvalues -- 1.09569 1.09569 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23840 1.30723 1.30723 1.50575 1.50575 Alpha virt. eigenvalues -- 1.50575 1.75109 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87434 1.87434 1.88009 1.88009 Alpha virt. eigenvalues -- 1.88009 1.93274 1.93274 1.93274 1.96537 Alpha virt. eigenvalues -- 1.96537 1.96537 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19107 2.19107 2.19107 2.19408 2.19408 Alpha virt. eigenvalues -- 2.41968 2.47511 2.47511 2.47511 2.61138 Alpha virt. eigenvalues -- 2.61138 2.65368 2.65368 2.65368 2.67390 Alpha virt. eigenvalues -- 2.67390 2.67390 2.95830 3.00657 3.00657 Alpha virt. eigenvalues -- 3.00657 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25160 3.25160 3.25160 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135704 0.377515 0.377515 0.377515 -0.032264 -0.032264 2 H 0.377515 0.484053 -0.016361 -0.016361 0.001668 -0.001795 3 H 0.377515 -0.016361 0.484053 -0.016361 -0.001795 0.001668 4 H 0.377515 -0.016361 -0.016361 0.484053 -0.001795 -0.001795 5 C -0.032264 0.001668 -0.001795 -0.001795 5.135704 -0.032264 6 C -0.032264 -0.001795 0.001668 -0.001795 -0.032264 5.135704 7 H 0.001668 -0.000029 0.000006 0.000006 0.377515 -0.001795 8 H -0.001795 0.000006 -0.000137 0.000785 0.377515 -0.001795 9 H -0.001795 0.000006 0.000785 -0.000137 0.377515 0.001668 10 H -0.001795 -0.000137 0.000006 0.000785 -0.001795 0.377515 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.377515 12 H -0.001795 0.000785 0.000006 -0.000137 0.001668 0.377515 13 C -0.032264 -0.001795 -0.001795 0.001668 -0.032264 -0.032264 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.001795 15 H -0.001795 -0.000137 0.000785 0.000006 -0.001795 0.001668 16 H -0.001795 0.000785 -0.000137 0.000006 0.001668 -0.001795 17 P 0.345281 -0.021437 -0.021437 -0.021437 0.345281 0.345281 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.001795 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 0.000006 -0.000137 0.000006 0.000785 3 H 0.000006 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000785 -0.000137 0.000785 0.000006 -0.000137 5 C 0.377515 0.377515 0.377515 -0.001795 -0.001795 0.001668 6 C -0.001795 -0.001795 0.001668 0.377515 0.377515 0.377515 7 H 0.484053 -0.016361 -0.016361 -0.000137 0.000785 0.000006 8 H -0.016361 0.484053 -0.016361 0.000785 -0.000137 0.000006 9 H -0.016361 -0.016361 0.484053 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484053 -0.016361 -0.016361 11 H 0.000785 -0.000137 0.000006 -0.016361 0.484053 -0.016361 12 H 0.000006 0.000006 -0.000029 -0.016361 -0.016361 0.484053 13 C -0.001795 0.001668 -0.001795 0.001668 -0.001795 -0.001795 14 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000137 15 H -0.000137 0.000006 0.000785 -0.000029 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 0.000006 -0.000137 0.000785 17 P -0.021437 -0.021437 -0.021437 -0.021437 -0.021437 -0.021437 13 14 15 16 17 1 C -0.032264 0.001668 -0.001795 -0.001795 0.345281 2 H -0.001795 0.000006 -0.000137 0.000785 -0.021437 3 H -0.001795 0.000006 0.000785 -0.000137 -0.021437 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021437 5 C -0.032264 -0.001795 -0.001795 0.001668 0.345281 6 C -0.032264 -0.001795 0.001668 -0.001795 0.345281 7 H -0.001795 0.000785 -0.000137 0.000006 -0.021437 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021437 9 H -0.001795 -0.000137 0.000785 0.000006 -0.021437 10 H 0.001668 0.000006 -0.000029 0.000006 -0.021437 11 H -0.001795 0.000785 0.000006 -0.000137 -0.021437 12 H -0.001795 -0.000137 0.000006 0.000785 -0.021437 13 C 5.135704 0.377515 0.377515 0.377515 0.345281 14 H 0.377515 0.484053 -0.016361 -0.016361 -0.021437 15 H 0.377515 -0.016361 0.484053 -0.016361 -0.021437 16 H 0.377515 -0.016361 -0.016361 0.484053 -0.021437 17 P 0.345281 -0.021437 -0.021437 -0.021437 13.150919 Mulliken charges: 1 1 C -0.510971 2 H 0.193224 3 H 0.193224 4 H 0.193224 5 C -0.510971 6 C -0.510971 7 H 0.193224 8 H 0.193224 9 H 0.193224 10 H 0.193224 11 H 0.193224 12 H 0.193224 13 C -0.510971 14 H 0.193224 15 H 0.193224 16 H 0.193224 17 P 0.725198 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068701 5 C 0.068701 6 C 0.068701 13 C 0.068701 17 P 0.725198 APT charges: 1 1 C -0.269676 2 H 0.068816 3 H 0.068816 4 H 0.068816 5 C -0.269676 6 C -0.269676 7 H 0.068816 8 H 0.068816 9 H 0.068816 10 H 0.068816 11 H 0.068816 12 H 0.068816 13 C -0.269676 14 H 0.068816 15 H 0.068816 16 H 0.068816 17 P 1.252907 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063227 5 C -0.063227 6 C -0.063227 13 C -0.063227 17 P 1.252907 Electronic spatial extent (au): = 603.1226 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= -31.2636 YY= -31.2636 ZZ= -31.2636 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= 1.9855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8558 YYYY= -246.8558 ZZZZ= -246.8558 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3977 XXZZ= -74.3977 YYZZ= -74.3977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626773360183D+02 E-N=-1.693571668207D+03 KE= 4.978541485710D+02 Symmetry A KE= 2.853339654229D+02 Symmetry B1 KE= 7.084006104937D+01 Symmetry B2 KE= 7.084006104937D+01 Symmetry B3 KE= 7.084006104937D+01 Exact polarizability: 60.521 0.000 60.521 0.000 0.000 60.521 Approx polarizability: 83.292 0.000 83.292 0.000 0.000 83.292 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 --- -0.0010 -0.0004 0.0010 24.8161 24.8161 24.8162 Low frequencies --- 160.0068 194.7479 194.7479 Diagonal vibrational polarizability: 3.5296536 3.5296536 3.5296536 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 -- 160.0068 194.7479 194.7479 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0229 0.0229 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 -0.01 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 0.01 -0.01 0.04 -0.31 0.31 0.00 3 1 0.00 -0.20 0.20 -0.02 -0.01 0.01 -0.02 -0.29 0.29 4 1 0.20 0.00 -0.20 -0.03 -0.02 0.03 0.29 0.02 -0.29 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 7 1 0.20 -0.20 0.00 0.00 0.00 -0.04 -0.29 0.29 0.00 8 1 0.00 0.20 0.20 -0.02 -0.02 -0.02 -0.02 -0.27 -0.27 9 1 -0.20 0.00 -0.20 -0.02 -0.02 -0.02 0.27 0.02 0.27 10 1 -0.20 -0.20 0.00 0.30 0.30 0.00 0.01 0.01 0.04 11 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 -0.03 0.03 12 1 0.20 0.00 0.20 -0.28 0.02 -0.28 0.00 -0.02 0.01 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 14 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.02 -0.02 -0.02 15 1 0.20 0.20 0.00 0.30 0.30 0.00 0.00 0.00 -0.04 16 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 -0.01 -0.02 17 15 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 -- 194.7479 223.0147 223.0147 Red. masses -- 1.0255 2.3412 2.3412 Frc consts -- 0.0229 0.0686 0.0686 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 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.17 -0.17 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.20 -0.20 -0.15 -0.15 0.15 -0.25 0.09 -0.09 4 1 -0.20 0.03 0.20 -0.15 -0.15 0.15 -0.08 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 7 1 -0.20 0.20 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.23 -0.22 0.15 0.15 0.15 0.25 -0.09 -0.09 9 1 0.23 -0.02 0.22 0.15 0.15 0.15 0.08 -0.25 0.09 10 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 11 1 0.03 0.22 -0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 12 1 0.22 0.02 0.21 -0.15 0.15 -0.15 -0.08 -0.25 -0.09 13 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 14 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.08 0.25 -0.09 15 1 0.18 0.18 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 16 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 17 15 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 -- 270.9586 270.9586 270.9586 Red. masses -- 2.4770 2.4770 2.4770 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7697 1.7697 1.7697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.11 0.11 0.00 2 1 0.00 0.00 0.25 -0.10 -0.10 -0.28 -0.18 0.18 0.00 3 1 -0.19 -0.20 0.06 0.04 0.04 -0.14 -0.31 0.04 -0.14 4 1 -0.20 -0.19 0.06 0.04 0.04 -0.14 -0.04 0.31 0.14 5 6 0.10 0.10 0.05 -0.03 -0.03 0.14 -0.11 0.11 0.00 6 6 0.10 -0.10 0.05 0.10 0.11 0.00 0.03 -0.03 -0.14 7 1 0.00 0.00 0.26 -0.10 -0.10 0.27 -0.18 0.18 0.00 8 1 0.19 0.20 0.06 0.04 0.04 0.14 -0.31 0.04 0.14 9 1 0.20 0.19 0.06 0.04 0.04 0.14 -0.04 0.31 -0.14 10 1 0.01 0.00 0.25 0.18 0.18 0.00 0.10 -0.10 -0.27 11 1 0.20 -0.20 0.06 0.31 0.05 -0.14 -0.04 0.04 -0.14 12 1 0.20 -0.19 0.06 0.04 0.32 0.14 -0.04 0.04 -0.14 13 6 -0.10 0.10 0.05 0.11 0.10 0.00 0.03 -0.03 0.14 14 1 -0.20 0.20 0.06 0.05 0.31 -0.14 -0.04 0.04 0.14 15 1 0.00 0.01 0.25 0.18 0.18 0.00 0.10 -0.10 0.27 16 1 -0.19 0.20 0.06 0.32 0.04 0.14 -0.04 0.04 0.14 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 614.4742 756.3120 756.3120 Red. masses -- 3.9101 3.5884 3.5884 Frc consts -- 0.8699 1.2093 1.2093 IR Inten -- 0.0000 4.2653 4.2653 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.07 -0.07 -0.01 0.18 0.17 0.19 2 1 0.14 0.14 0.14 -0.19 -0.19 -0.26 0.14 0.14 0.12 3 1 0.14 0.14 0.14 0.05 0.07 -0.04 0.21 0.22 0.19 4 1 0.14 0.14 0.14 0.07 0.05 -0.04 0.22 0.22 0.19 5 6 -0.15 -0.15 0.15 0.16 0.17 -0.13 0.09 0.09 -0.14 6 6 0.15 -0.15 -0.15 0.11 -0.13 -0.07 -0.08 0.01 0.03 7 1 -0.14 -0.14 0.14 0.24 0.24 -0.28 -0.01 0.00 0.06 8 1 -0.14 -0.14 0.14 0.09 0.08 -0.15 0.19 0.22 -0.12 9 1 -0.14 -0.14 0.14 0.08 0.09 -0.14 0.22 0.20 -0.13 10 1 0.14 -0.14 -0.14 0.24 -0.20 -0.27 -0.01 0.14 0.09 11 1 0.14 -0.14 -0.14 0.08 -0.04 -0.15 0.16 -0.08 -0.11 12 1 0.14 -0.14 -0.14 -0.02 0.03 -0.04 -0.09 0.19 0.18 13 6 -0.15 0.15 -0.15 -0.13 0.10 -0.07 0.00 -0.07 0.02 14 1 -0.14 0.14 -0.14 -0.03 0.08 -0.14 -0.09 0.17 -0.12 15 1 -0.14 0.14 -0.14 -0.19 0.24 -0.27 0.13 -0.01 0.09 16 1 -0.14 0.14 -0.14 0.04 -0.03 -0.04 0.18 -0.09 0.18 17 15 0.00 0.00 0.00 -0.04 -0.04 0.17 -0.12 -0.12 -0.06 13 14 15 T2 T1 T1 Frequencies -- 756.3120 823.6442 823.6442 Red. masses -- 3.5884 1.1711 1.1711 Frc consts -- 1.2093 0.4681 0.4681 IR Inten -- 4.2653 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.03 0.03 -0.06 0.03 -0.03 0.00 2 1 0.07 -0.06 0.01 0.22 0.22 0.34 -0.07 0.07 0.00 3 1 0.19 0.10 0.16 -0.17 -0.22 0.00 -0.17 -0.07 -0.15 4 1 -0.09 -0.18 -0.15 -0.22 -0.17 0.00 0.07 0.17 0.15 5 6 -0.04 0.04 0.00 0.03 0.03 0.06 0.03 -0.03 0.00 6 6 0.14 -0.14 -0.18 -0.03 -0.03 0.00 -0.03 0.03 -0.06 7 1 0.06 -0.07 0.01 0.22 0.22 -0.34 -0.07 0.07 0.00 8 1 0.19 0.10 -0.16 -0.17 -0.22 0.00 -0.17 -0.07 0.15 9 1 -0.09 -0.18 0.16 -0.22 -0.17 0.00 0.07 0.17 -0.15 10 1 0.07 -0.07 -0.03 0.07 0.07 0.00 -0.22 0.22 0.34 11 1 0.22 -0.23 -0.17 0.17 -0.07 -0.15 0.17 -0.22 0.00 12 1 0.23 -0.21 -0.16 -0.07 0.17 0.15 0.22 -0.17 0.00 13 6 0.14 -0.14 0.18 -0.03 -0.03 0.00 -0.03 0.03 0.06 14 1 0.23 -0.21 0.17 -0.07 0.17 -0.15 0.22 -0.17 0.00 15 1 0.08 -0.08 0.04 0.07 0.07 0.00 -0.22 0.22 -0.34 16 1 0.22 -0.23 0.17 0.17 -0.07 0.15 0.17 -0.22 0.00 17 15 -0.13 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.6442 973.3125 973.3125 Red. masses -- 1.1711 1.2988 1.2988 Frc consts -- 0.4681 0.7249 0.7249 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.06 0.06 0.00 0.03 0.03 -0.07 2 1 0.11 -0.11 0.00 0.10 -0.10 0.00 0.19 0.19 0.26 3 1 0.24 0.11 0.21 0.23 0.12 0.22 -0.13 -0.18 -0.01 4 1 -0.11 -0.24 -0.21 -0.12 -0.23 -0.22 -0.18 -0.13 -0.01 5 6 0.04 -0.04 0.00 0.06 -0.06 0.00 -0.03 -0.03 -0.07 6 6 0.04 0.04 0.00 -0.06 -0.06 0.00 0.03 -0.03 0.07 7 1 -0.11 0.11 0.00 -0.10 0.10 0.00 -0.19 -0.19 0.26 8 1 -0.24 -0.11 0.21 -0.23 -0.12 0.22 0.13 0.18 -0.01 9 1 0.11 0.24 -0.21 0.12 0.23 -0.22 0.18 0.13 -0.01 10 1 -0.11 -0.11 0.00 0.10 0.10 0.00 0.19 -0.19 -0.26 11 1 -0.24 0.11 0.21 0.23 -0.12 -0.22 -0.13 0.18 0.01 12 1 0.11 -0.24 -0.21 -0.12 0.23 0.22 -0.18 0.13 0.01 13 6 -0.04 -0.04 0.00 0.06 0.06 0.00 -0.03 0.03 0.07 14 1 -0.11 0.24 -0.21 0.12 -0.23 0.22 0.18 -0.13 0.01 15 1 0.11 0.10 0.00 -0.10 -0.10 0.00 -0.19 0.19 -0.26 16 1 0.24 -0.11 0.21 -0.23 0.12 -0.22 0.13 -0.18 0.01 17 15 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 -- 1013.2407 1013.2407 1013.2407 Red. masses -- 1.5934 1.5934 1.5934 Frc consts -- 0.9638 0.9638 0.9638 IR Inten -- 77.7504 77.7504 77.7504 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.01 -0.03 -0.02 0.08 0.04 0.04 -0.02 2 1 -0.16 0.12 -0.03 -0.17 -0.20 -0.25 0.14 0.14 0.18 3 1 -0.25 -0.10 -0.26 0.18 0.23 0.03 -0.04 -0.09 0.03 4 1 0.15 0.28 0.27 0.20 0.12 -0.02 -0.09 -0.04 0.03 5 6 0.07 -0.07 0.01 0.01 0.03 0.07 0.04 0.04 0.04 6 6 0.04 -0.04 0.04 0.01 -0.03 0.07 0.07 0.07 0.01 7 1 -0.12 0.16 -0.02 0.17 0.14 -0.21 0.17 0.17 -0.23 8 1 -0.28 -0.15 0.27 -0.11 -0.18 -0.02 -0.07 -0.13 -0.03 9 1 0.10 0.25 -0.26 -0.21 -0.17 0.04 -0.13 -0.07 -0.03 10 1 0.17 -0.17 -0.23 0.16 -0.14 -0.21 -0.12 -0.16 -0.02 11 1 -0.07 0.13 -0.03 -0.11 0.18 -0.01 -0.28 0.15 0.27 12 1 -0.13 0.08 -0.03 -0.21 0.17 0.04 0.10 -0.25 -0.26 13 6 0.04 -0.04 -0.02 -0.03 0.02 0.08 0.07 0.07 0.01 14 1 -0.09 0.04 0.03 0.21 -0.13 -0.02 0.15 -0.28 0.27 15 1 0.14 -0.13 0.18 -0.17 0.20 -0.25 -0.16 -0.12 -0.02 16 1 -0.04 0.09 0.03 0.18 -0.23 0.03 -0.25 0.10 -0.26 17 15 -0.07 0.07 -0.01 0.01 0.00 -0.09 -0.07 -0.07 -0.01 22 23 24 T2 T2 T2 Frequencies -- 1361.8493 1361.8493 1361.8493 Red. masses -- 1.2054 1.2054 1.2054 Frc consts -- 1.3172 1.3172 1.3172 IR Inten -- 21.0315 21.0315 21.0315 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.05 0.01 0.01 0.01 0.03 0.03 0.04 2 1 -0.15 -0.15 -0.36 -0.01 -0.04 -0.06 -0.10 -0.09 -0.22 3 1 -0.36 -0.16 -0.15 -0.06 -0.03 -0.02 -0.22 -0.08 -0.11 4 1 -0.16 -0.36 -0.15 -0.01 -0.06 -0.04 -0.08 -0.22 -0.10 5 6 0.05 0.05 -0.05 -0.02 -0.01 0.01 -0.04 -0.04 0.04 6 6 0.00 0.01 0.00 -0.06 0.06 0.06 -0.02 0.02 0.02 7 1 -0.14 -0.14 0.33 0.05 0.02 -0.09 0.10 0.11 -0.24 8 1 -0.33 -0.15 0.13 0.08 0.03 -0.05 0.25 0.10 -0.11 9 1 -0.15 -0.33 0.13 0.04 0.09 -0.03 0.09 0.25 -0.12 10 1 -0.01 -0.03 -0.02 0.17 -0.17 -0.40 0.06 -0.06 -0.12 11 1 0.03 -0.02 0.00 0.40 -0.18 -0.17 0.13 -0.04 -0.07 12 1 0.00 -0.02 -0.02 0.18 -0.40 -0.17 0.04 -0.13 -0.07 13 6 0.00 0.00 0.00 -0.04 0.04 -0.04 0.05 -0.05 0.06 14 1 -0.01 0.01 0.01 0.12 -0.25 0.10 -0.14 0.34 -0.15 15 1 -0.02 -0.02 0.00 0.11 -0.11 0.26 -0.15 0.15 -0.33 16 1 0.00 -0.01 -0.01 0.25 -0.12 0.10 -0.34 0.14 -0.15 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.0125 1454.2214 1454.2214 Red. masses -- 1.1844 1.0489 1.0489 Frc consts -- 1.3464 1.3069 1.3069 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.01 0.02 -0.03 -0.02 0.01 0.00 2 1 0.11 0.11 0.24 -0.07 -0.08 -0.20 0.19 -0.18 0.01 3 1 0.24 0.11 0.11 0.10 -0.24 0.31 -0.11 -0.12 0.04 4 1 0.11 0.24 0.11 -0.23 0.10 0.31 0.14 0.10 -0.07 5 6 0.04 0.04 -0.04 0.01 0.02 0.03 -0.02 0.01 0.00 6 6 -0.04 0.04 0.04 -0.01 -0.02 0.00 0.02 -0.01 0.03 7 1 -0.11 -0.11 0.24 -0.07 -0.09 0.20 0.19 -0.18 -0.01 8 1 -0.24 -0.11 0.11 0.09 -0.24 -0.31 -0.11 -0.12 -0.04 9 1 -0.11 -0.24 0.11 -0.23 0.11 -0.31 0.14 0.10 0.07 10 1 0.11 -0.11 -0.24 0.18 0.19 0.01 -0.08 0.07 0.20 11 1 0.24 -0.11 -0.11 -0.10 0.14 -0.07 0.11 0.23 -0.31 12 1 0.11 -0.24 -0.11 0.12 -0.11 0.04 -0.24 -0.10 -0.31 13 6 0.04 -0.04 0.04 -0.01 -0.02 0.00 0.02 -0.01 -0.03 14 1 -0.11 0.24 -0.11 0.12 -0.10 -0.04 -0.24 -0.10 0.31 15 1 -0.11 0.11 -0.24 0.18 0.18 -0.01 -0.08 0.07 -0.20 16 1 -0.24 0.11 -0.11 -0.09 0.14 0.07 0.11 0.23 0.31 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.2214 1461.6890 1461.6890 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3069 1.3131 1.3131 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.02 2 1 -0.26 0.26 0.00 0.25 -0.25 0.00 0.07 0.07 0.17 3 1 0.14 0.18 -0.08 -0.14 -0.18 0.07 -0.08 0.19 -0.25 4 1 -0.18 -0.14 0.07 0.18 0.14 -0.07 0.19 -0.08 -0.25 5 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 0.01 0.02 6 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.01 -0.02 7 1 0.26 -0.26 0.00 -0.25 0.25 0.00 -0.07 -0.07 0.17 8 1 -0.14 -0.18 -0.07 0.14 0.18 0.07 0.08 -0.19 -0.25 9 1 0.18 0.14 0.08 -0.18 -0.14 -0.07 -0.19 0.08 -0.25 10 1 0.26 0.26 0.00 0.25 0.25 0.00 0.07 -0.07 -0.17 11 1 -0.14 0.18 -0.07 -0.14 0.18 -0.07 -0.08 -0.19 0.25 12 1 0.18 -0.14 0.07 0.18 -0.14 0.07 0.19 0.08 0.25 13 6 0.02 0.02 0.00 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 -0.18 0.14 0.08 -0.18 0.14 0.07 -0.19 -0.08 0.25 15 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 -0.07 0.07 -0.17 16 1 0.14 -0.18 -0.08 0.14 -0.18 -0.07 0.08 0.19 0.25 17 15 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 -- 1481.1670 1481.1670 1481.1670 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5231 25.5231 25.5231 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 2 1 -0.31 0.31 0.00 -0.05 -0.05 -0.12 -0.07 -0.07 -0.17 3 1 0.18 0.23 -0.08 0.08 -0.14 0.21 0.07 -0.18 0.23 4 1 -0.23 -0.18 0.08 -0.14 0.08 0.21 -0.17 0.07 0.23 5 6 0.02 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 6 6 0.00 0.00 0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 7 1 -0.31 0.31 0.00 -0.04 -0.04 0.09 0.08 0.07 -0.19 8 1 0.18 0.23 0.08 0.07 -0.10 -0.16 -0.08 0.20 0.26 9 1 -0.23 -0.18 -0.08 -0.11 0.07 -0.16 0.20 -0.08 0.27 10 1 -0.04 0.04 0.11 -0.30 -0.31 -0.02 0.10 -0.05 -0.18 11 1 0.07 0.12 -0.18 0.18 -0.24 0.10 -0.09 -0.17 0.24 12 1 -0.12 -0.07 -0.18 -0.21 0.19 -0.06 0.21 0.06 0.26 13 6 0.00 -0.01 -0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 -0.12 -0.08 0.19 -0.24 0.18 0.10 -0.16 -0.09 0.24 15 1 -0.04 0.05 -0.11 -0.31 -0.30 -0.02 -0.04 0.10 -0.18 16 1 0.08 0.13 0.19 0.19 -0.21 -0.06 0.06 0.21 0.25 17 15 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 34 35 36 T2 T2 T2 Frequencies -- 3063.7081 3063.7081 3063.7081 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7132 5.7132 5.7132 IR Inten -- 4.8838 4.8838 4.8838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 0.15 0.15 -0.16 0.24 0.24 -0.25 0.02 0.02 -0.02 3 1 -0.15 0.15 0.15 -0.25 0.24 0.24 -0.02 0.02 0.02 4 1 0.15 -0.15 0.15 0.24 -0.25 0.24 0.01 -0.02 0.01 5 6 0.02 0.02 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 6 6 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 0.02 7 1 -0.18 -0.18 -0.18 0.22 0.22 0.23 -0.01 -0.01 -0.01 8 1 0.18 -0.18 0.18 -0.23 0.23 -0.23 0.01 -0.01 0.01 9 1 -0.18 0.18 0.18 0.23 -0.23 -0.23 -0.01 0.01 0.01 10 1 -0.19 0.19 -0.19 -0.01 0.01 -0.01 0.22 -0.22 0.22 11 1 0.19 0.18 0.18 0.01 0.01 0.01 -0.23 -0.22 -0.22 12 1 -0.18 -0.19 0.18 -0.02 -0.02 0.02 0.22 0.23 -0.22 13 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 14 1 0.14 0.15 0.14 0.00 0.00 0.00 0.25 0.25 0.25 15 1 0.15 -0.15 -0.15 0.00 0.00 0.00 0.24 -0.24 -0.25 16 1 -0.15 -0.14 0.14 -0.01 -0.01 0.01 -0.25 -0.25 0.25 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.8266 3157.0527 3157.0527 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7223 6.4937 6.4937 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 0.03 -0.03 0.00 0.02 0.02 -0.04 2 1 -0.17 -0.17 0.17 0.01 -0.01 0.00 -0.24 -0.24 0.23 3 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 4 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 5 6 -0.01 -0.01 0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.04 6 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.02 -0.02 0.04 7 1 0.17 0.17 0.17 -0.01 0.01 0.00 0.24 0.24 0.23 8 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 9 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 10 1 -0.17 0.17 -0.17 0.01 0.01 0.00 -0.24 0.24 -0.23 11 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 12 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 13 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 -0.02 0.02 0.04 14 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 15 1 0.17 -0.17 -0.17 -0.01 -0.01 0.00 0.24 -0.24 -0.23 16 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.5482 3157.5482 3157.5482 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4837 6.4837 6.4837 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.05 0.03 -0.02 -0.01 0.03 -0.03 0.00 2 1 0.29 0.28 -0.28 -0.05 -0.05 0.05 0.01 -0.01 0.00 3 1 0.12 -0.12 -0.11 -0.16 0.17 0.17 -0.20 0.20 0.21 4 1 -0.17 0.16 -0.16 -0.11 0.11 -0.12 -0.20 0.20 -0.21 5 6 -0.02 -0.03 -0.05 0.03 -0.02 0.01 -0.03 0.03 0.00 6 6 0.02 0.03 -0.01 -0.03 0.02 -0.05 -0.03 -0.03 0.00 7 1 0.29 0.28 0.28 -0.05 -0.05 -0.05 0.00 0.01 0.00 8 1 0.11 -0.12 0.11 -0.17 0.17 -0.17 0.20 -0.20 0.21 9 1 -0.17 0.16 0.16 -0.12 0.12 0.12 0.20 -0.20 -0.21 10 1 0.05 -0.05 0.05 0.28 -0.29 0.28 0.00 -0.01 0.00 11 1 -0.12 -0.11 -0.12 0.16 0.17 0.16 0.20 0.20 0.21 12 1 -0.17 -0.16 0.17 -0.12 -0.12 0.11 0.20 0.20 -0.21 13 6 0.02 0.03 0.01 -0.03 0.02 0.05 0.03 0.03 0.00 14 1 -0.17 -0.16 -0.17 -0.12 -0.11 -0.11 -0.20 -0.20 -0.21 15 1 0.05 -0.05 -0.05 0.28 -0.29 -0.28 0.01 0.00 0.00 16 1 -0.11 -0.11 0.12 0.17 0.17 -0.16 -0.20 -0.20 0.21 17 15 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 -- 3159.5195 3159.5195 3159.5195 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4966 6.4966 6.4966 IR Inten -- 3.7210 3.7210 3.7210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.01 0.03 -0.01 -0.02 -0.02 -0.02 0.04 2 1 -0.09 -0.08 0.09 -0.15 -0.15 0.15 0.23 0.23 -0.23 3 1 0.18 -0.18 -0.18 -0.18 0.19 0.19 0.12 -0.13 -0.12 4 1 0.26 -0.26 0.26 -0.04 0.04 -0.05 -0.12 0.11 -0.11 5 6 -0.03 0.04 0.01 0.03 -0.01 0.02 0.02 0.02 0.04 6 6 0.01 0.03 -0.03 0.04 0.03 0.01 0.02 -0.02 0.04 7 1 -0.08 -0.06 -0.07 -0.15 -0.15 -0.15 -0.24 -0.24 -0.23 8 1 0.18 -0.18 0.19 -0.18 0.19 -0.19 -0.11 0.12 -0.11 9 1 0.25 -0.25 -0.26 -0.04 0.04 0.05 0.14 -0.13 -0.13 10 1 0.16 -0.16 0.16 -0.07 0.09 -0.08 -0.23 0.23 -0.22 11 1 -0.04 -0.04 -0.05 -0.25 -0.26 -0.26 -0.12 -0.13 -0.12 12 1 -0.19 -0.19 0.19 -0.18 -0.18 0.19 0.12 0.11 -0.11 13 6 0.01 0.03 0.02 0.04 0.03 -0.01 -0.02 0.02 0.04 14 1 -0.18 -0.18 -0.18 -0.18 -0.18 -0.19 -0.13 -0.12 -0.12 15 1 0.15 -0.14 -0.14 -0.07 0.09 0.08 0.24 -0.24 -0.23 16 1 -0.05 -0.05 0.06 -0.25 -0.26 0.26 0.12 0.12 -0.11 17 15 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 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 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 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.41694 545.41694 545.41694 X -0.34174 0.93979 0.00000 Y 0.93979 0.34174 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15880 0.15880 0.15880 Rotational constants (GHZ): 3.30892 3.30892 3.30892 Zero-point vibrational energy 401168.9 (Joules/Mol) 95.88168 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.21 280.20 280.20 280.20 320.87 (Kelvin) 320.87 389.85 389.85 389.85 884.09 1088.16 1088.16 1088.16 1185.04 1185.04 1185.04 1400.38 1400.38 1457.83 1457.83 1457.83 1959.39 1959.39 1959.39 1998.48 2092.30 2092.30 2092.30 2103.04 2103.04 2131.07 2131.07 2131.07 4407.99 4407.99 4407.99 4411.04 4542.29 4542.29 4543.00 4543.00 4543.00 4545.84 4545.84 4545.84 Zero-point correction= 0.152797 (Hartree/Particle) Thermal correction to Energy= 0.161297 Thermal correction to Enthalpy= 0.162241 Thermal correction to Gibbs Free Energy= 0.123651 Sum of electronic and zero-point Energies= -500.674233 Sum of electronic and thermal Energies= -500.665734 Sum of electronic and thermal Enthalpies= -500.664790 Sum of electronic and thermal Free Energies= -500.703379 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.215 30.253 81.218 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.438 24.291 20.131 Vibration 1 0.622 1.891 2.550 Vibration 2 0.635 1.847 2.182 Vibration 3 0.635 1.847 2.182 Vibration 4 0.635 1.847 2.182 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.590 Vibration 8 0.675 1.727 1.590 Vibration 9 0.675 1.727 1.590 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.133181D-56 -56.875558 -130.960813 Total V=0 0.254750D+14 13.406114 30.868719 Vib (Bot) 0.324476D-68 -68.488818 -157.701331 Vib (Bot) 1 0.126348D+01 0.101568 0.233869 Vib (Bot) 2 0.102590D+01 0.011103 0.025566 Vib (Bot) 3 0.102590D+01 0.011103 0.025566 Vib (Bot) 4 0.102590D+01 0.011103 0.025566 Vib (Bot) 5 0.885827D+00 -0.052651 -0.121234 Vib (Bot) 6 0.885827D+00 -0.052651 -0.121234 Vib (Bot) 7 0.712902D+00 -0.146970 -0.338411 Vib (Bot) 8 0.712902D+00 -0.146970 -0.338411 Vib (Bot) 9 0.712902D+00 -0.146970 -0.338411 Vib (Bot) 10 0.239380D+00 -0.620912 -1.429703 Vib (V=0) 0.620662D+02 1.792855 4.128201 Vib (V=0) 1 0.185882D+01 0.269236 0.619939 Vib (V=0) 2 0.164125D+01 0.215176 0.495461 Vib (V=0) 3 0.164125D+01 0.215176 0.495461 Vib (V=0) 4 0.164125D+01 0.215176 0.495461 Vib (V=0) 5 0.151720D+01 0.181042 0.416864 Vib (V=0) 6 0.151720D+01 0.181042 0.416864 Vib (V=0) 7 0.137076D+01 0.136963 0.315368 Vib (V=0) 8 0.137076D+01 0.136963 0.315368 Vib (V=0) 9 0.137076D+01 0.136963 0.315368 Vib (V=0) 10 0.105435D+01 0.022984 0.052923 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120159D+05 4.079758 9.393990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012584 -0.000012584 -0.000012584 2 1 0.000001673 0.000001673 0.000000801 3 1 0.000000801 0.000001673 0.000001673 4 1 0.000001673 0.000000801 0.000001673 5 6 0.000012584 0.000012584 -0.000012584 6 6 -0.000012584 0.000012584 0.000012584 7 1 -0.000001673 -0.000001673 0.000000801 8 1 -0.000000801 -0.000001673 0.000001673 9 1 -0.000001673 -0.000000801 0.000001673 10 1 0.000001673 -0.000001673 -0.000000801 11 1 0.000000801 -0.000001673 -0.000001673 12 1 0.000001673 -0.000000801 -0.000001673 13 6 0.000012584 -0.000012584 0.000012584 14 1 -0.000001673 0.000000801 -0.000001673 15 1 -0.000001673 0.000001673 -0.000000801 16 1 -0.000000801 0.000001673 -0.000001673 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012584 RMS 0.000006223 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 --- 0.00098 0.00151 0.00151 0.00151 0.00423 Eigenvalues --- 0.00423 0.00724 0.00724 0.00724 0.03883 Eigenvalues --- 0.03883 0.03883 0.03921 0.05247 0.05247 Eigenvalues --- 0.05247 0.06197 0.06197 0.09890 0.09890 Eigenvalues --- 0.09890 0.10177 0.10177 0.10177 0.11146 Eigenvalues --- 0.11146 0.16003 0.16003 0.16003 0.20348 Eigenvalues --- 0.35788 0.35788 0.35788 0.56692 0.65023 Eigenvalues --- 0.65023 0.65023 0.72722 0.72722 0.72722 Eigenvalues --- 0.83536 0.83536 0.83536 0.86512 0.86512 Angle between quadratic step and forces= 45.39 degrees. ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. 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 1.98177 -0.00001 0.00000 -0.00005 -0.00005 1.98172 Y1 1.98177 -0.00001 0.00000 -0.00005 -0.00005 1.98172 Z1 1.98177 -0.00001 0.00000 -0.00005 -0.00005 1.98172 X2 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 Y2 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 Z2 0.80246 0.00000 0.00000 -0.00001 -0.00001 0.80245 X3 0.80246 0.00000 0.00000 -0.00001 -0.00001 0.80245 Y3 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 Z3 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 X4 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 Y4 0.80246 0.00000 0.00000 -0.00001 -0.00001 0.80245 Z4 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 X5 -1.98177 0.00001 0.00000 0.00005 0.00005 -1.98172 Y5 -1.98177 0.00001 0.00000 0.00005 0.00005 -1.98172 Z5 1.98177 -0.00001 0.00000 -0.00005 -0.00005 1.98172 X6 1.98177 -0.00001 0.00000 -0.00005 -0.00005 1.98172 Y6 -1.98177 0.00001 0.00000 0.00005 0.00005 -1.98172 Z6 -1.98177 0.00001 0.00000 0.00005 0.00005 -1.98172 X7 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 Y7 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 Z7 0.80246 0.00000 0.00000 -0.00001 -0.00001 0.80245 X8 -0.80246 0.00000 0.00000 0.00001 0.00001 -0.80245 Y8 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 Z8 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 X9 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 Y9 -0.80246 0.00000 0.00000 0.00001 0.00001 -0.80245 Z9 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 X10 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 Y10 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 Z10 -0.80246 0.00000 0.00000 0.00001 0.00001 -0.80245 X11 0.80246 0.00000 0.00000 -0.00001 -0.00001 0.80245 Y11 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 Z11 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 X12 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 Y12 -0.80246 0.00000 0.00000 0.00001 0.00001 -0.80245 Z12 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 X13 -1.98177 0.00001 0.00000 0.00005 0.00005 -1.98172 Y13 1.98177 -0.00001 0.00000 -0.00005 -0.00005 1.98172 Z13 -1.98177 0.00001 0.00000 0.00005 0.00005 -1.98172 X14 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 Y14 0.80246 0.00000 0.00000 -0.00001 -0.00001 0.80245 Z14 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 X15 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 Y15 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 Z15 -0.80246 0.00000 0.00000 0.00001 0.00001 -0.80245 X16 -0.80246 0.00000 0.00000 0.00001 0.00001 -0.80245 Y16 3.18127 0.00000 0.00000 -0.00002 -0.00002 3.18125 Z16 -3.18127 0.00000 0.00000 0.00002 0.00002 -3.18125 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 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-2.998634D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 15:27:03 2013.