Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3604. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\acc_P (CH3)4_FREQ_1.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04859 1.04859 1.04859 H 1.68335 1.68335 0.42455 H 1.68335 0.42455 1.68335 H 0.42455 1.68335 1.68335 C -1.04859 -1.04859 1.04859 H -0.42455 -1.68335 1.68335 H -1.68335 -0.42455 1.68335 H -1.68335 -1.68335 0.42455 C -1.04859 1.04859 -1.04859 H -0.42455 1.68335 -1.68335 H -1.68335 1.68335 -0.42455 H -1.68335 0.42455 -1.68335 C 1.04859 -1.04859 -1.04859 H 1.68335 -0.42455 -1.68335 H 1.68335 -1.68335 -0.42455 H 0.42455 -1.68335 -1.68335 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 1.048588 1.048588 1.048588 2 1 0 1.683347 1.683347 0.424550 3 1 0 1.683347 0.424550 1.683347 4 1 0 0.424550 1.683347 1.683347 5 6 0 -1.048588 -1.048588 1.048588 6 1 0 -0.424550 -1.683347 1.683347 7 1 0 -1.683347 -0.424550 1.683347 8 1 0 -1.683347 -1.683347 0.424550 9 6 0 -1.048588 1.048588 -1.048588 10 1 0 -0.424550 1.683347 -1.683347 11 1 0 -1.683347 1.683347 -0.424550 12 1 0 -1.683347 0.424550 -1.683347 13 6 0 1.048588 -1.048588 -1.048588 14 1 0 1.683347 -0.424550 -1.683347 15 1 0 1.683347 -1.683347 -0.424550 16 1 0 0.424550 -1.683347 -1.683347 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093280 1.780208 0.000000 4 H 1.093280 1.780208 1.780208 0.000000 5 C 2.965855 3.913612 3.168047 3.168047 0.000000 6 H 3.168047 4.166825 2.981017 3.472117 1.093280 7 H 3.168047 4.166825 3.472117 2.981017 1.093280 8 H 3.913612 4.761224 4.166825 4.166825 1.093280 9 C 2.965855 3.168047 3.913612 3.168047 2.965855 10 H 3.168047 2.981017 4.166825 3.472117 3.913612 11 H 3.168047 3.472117 4.166825 2.981017 3.168047 12 H 3.913612 4.166825 4.761224 4.166825 3.168047 13 C 2.965855 3.168047 3.168047 3.913612 2.965855 14 H 3.168047 2.981017 3.472117 4.166825 3.913612 15 H 3.168047 3.472117 2.981017 4.166825 3.168047 16 H 3.913612 4.166825 4.166825 4.761224 3.168047 17 P 1.816208 2.418172 2.418172 2.418172 1.816208 6 7 8 9 10 6 H 0.000000 7 H 1.780208 0.000000 8 H 1.780208 1.780208 0.000000 9 C 3.913612 3.168047 3.168047 0.000000 10 H 4.761224 4.166825 4.166825 1.093280 0.000000 11 H 4.166825 2.981017 3.472117 1.093280 1.780208 12 H 4.166825 3.472117 2.981017 1.093280 1.780208 13 C 3.168047 3.913612 3.168047 2.965855 3.168047 14 H 4.166825 4.761224 4.166825 3.168047 2.981017 15 H 2.981017 4.166825 3.472117 3.913612 4.166825 16 H 3.472117 4.166825 2.981017 3.168047 3.472117 17 P 2.418172 2.418172 2.418172 1.816208 2.418172 11 12 13 14 15 11 H 0.000000 12 H 1.780208 0.000000 13 C 3.913612 3.168047 0.000000 14 H 4.166825 3.472117 1.093280 0.000000 15 H 4.761224 4.166825 1.093280 1.780208 0.000000 16 H 4.166825 2.981017 1.093280 1.780208 1.780208 17 P 2.418172 2.418172 1.816208 2.418172 2.418172 16 17 16 H 0.000000 17 P 2.418172 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 1.048588 1.048588 1.048588 2 1 0 1.683347 1.683347 0.424550 3 1 0 1.683347 0.424550 1.683347 4 1 0 0.424550 1.683347 1.683347 5 6 0 -1.048588 -1.048588 1.048588 6 1 0 -0.424550 -1.683347 1.683347 7 1 0 -1.683347 -0.424550 1.683347 8 1 0 -1.683347 -1.683347 0.424550 9 6 0 -1.048588 1.048588 -1.048588 10 1 0 -0.424550 1.683347 -1.683347 11 1 0 -1.683347 1.683347 -0.424550 12 1 0 -1.683347 0.424550 -1.683347 13 6 0 1.048588 -1.048588 -1.048588 14 1 0 1.683347 -0.424550 -1.683347 15 1 0 1.683347 -1.683347 -0.424550 16 1 0 0.424550 -1.683347 -1.683347 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095758 3.3095758 3.3095758 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 262.6999201304 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. GSVD: received Info= 1 from GESDD. 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-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) = -500.827030348 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -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 0.10550261D+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= 2.61D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.72D-04 4.24D-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= 5.35D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.50D-13 9.63D-08. InvSVY: IOpt=1 It= 1 EMax= 8.89D-16 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.51 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 -- -77.34283 -10.37610 -10.37610 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99281 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73301 -0.63378 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60228 -0.60228 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53930 -0.53930 -0.53930 Alpha virt. eigenvalues -- -0.11002 -0.11002 -0.11002 -0.10154 -0.05087 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00639 0.00639 0.00639 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19723 0.19723 0.19723 0.24762 Alpha virt. eigenvalues -- 0.24762 0.29670 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47408 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57695 0.57695 0.57695 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71106 0.71631 0.71631 0.71631 0.74112 Alpha virt. eigenvalues -- 0.74112 0.81622 0.81622 0.81622 1.09575 Alpha virt. eigenvalues -- 1.09575 1.09575 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23836 1.30728 1.30728 1.50582 1.50582 Alpha virt. eigenvalues -- 1.50582 1.75122 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87439 1.87439 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96550 Alpha virt. eigenvalues -- 1.96550 1.96550 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19114 2.19114 2.19114 2.19413 2.19413 Alpha virt. eigenvalues -- 2.41973 2.47515 2.47515 2.47515 2.61138 Alpha virt. eigenvalues -- 2.61138 2.65369 2.65369 2.65369 2.67393 Alpha virt. eigenvalues -- 2.67393 2.67393 2.95834 3.00659 3.00659 Alpha virt. eigenvalues -- 3.00659 3.22462 3.22462 3.22462 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25160 3.25160 3.25160 3.34976 Alpha virt. eigenvalues -- 4.26251 4.27348 4.27348 4.27348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135720 0.377514 0.377514 0.377514 -0.032286 -0.001797 2 H 0.377514 0.484046 -0.016358 -0.016358 0.001670 0.000006 3 H 0.377514 -0.016358 0.484046 -0.016358 -0.001797 0.000785 4 H 0.377514 -0.016358 -0.016358 0.484046 -0.001797 -0.000137 5 C -0.032286 0.001670 -0.001797 -0.001797 5.135720 0.377514 6 H -0.001797 0.000006 0.000785 -0.000137 0.377514 0.484046 7 H -0.001797 0.000006 -0.000137 0.000785 0.377514 -0.016358 8 H 0.001670 -0.000029 0.000006 0.000006 0.377514 -0.016358 9 C -0.032286 -0.001797 0.001670 -0.001797 -0.032286 0.001670 10 H -0.001797 0.000785 0.000006 -0.000137 0.001670 -0.000029 11 H -0.001797 -0.000137 0.000006 0.000785 -0.001797 0.000006 12 H 0.001670 0.000006 -0.000029 0.000006 -0.001797 0.000006 13 C -0.032286 -0.001797 -0.001797 0.001670 -0.032286 -0.001797 14 H -0.001797 0.000785 -0.000137 0.000006 0.001670 0.000006 15 H -0.001797 -0.000137 0.000785 0.000006 -0.001797 0.000785 16 H 0.001670 0.000006 0.000006 -0.000029 -0.001797 -0.000137 17 P 0.345332 -0.021436 -0.021436 -0.021436 0.345332 -0.021436 7 8 9 10 11 12 1 C -0.001797 0.001670 -0.032286 -0.001797 -0.001797 0.001670 2 H 0.000006 -0.000029 -0.001797 0.000785 -0.000137 0.000006 3 H -0.000137 0.000006 0.001670 0.000006 0.000006 -0.000029 4 H 0.000785 0.000006 -0.001797 -0.000137 0.000785 0.000006 5 C 0.377514 0.377514 -0.032286 0.001670 -0.001797 -0.001797 6 H -0.016358 -0.016358 0.001670 -0.000029 0.000006 0.000006 7 H 0.484046 -0.016358 -0.001797 0.000006 0.000785 -0.000137 8 H -0.016358 0.484046 -0.001797 0.000006 -0.000137 0.000785 9 C -0.001797 -0.001797 5.135720 0.377514 0.377514 0.377514 10 H 0.000006 0.000006 0.377514 0.484046 -0.016358 -0.016358 11 H 0.000785 -0.000137 0.377514 -0.016358 0.484046 -0.016358 12 H -0.000137 0.000785 0.377514 -0.016358 -0.016358 0.484046 13 C 0.001670 -0.001797 -0.032286 -0.001797 0.001670 -0.001797 14 H -0.000029 0.000006 -0.001797 0.000785 0.000006 -0.000137 15 H 0.000006 -0.000137 0.001670 0.000006 -0.000029 0.000006 16 H 0.000006 0.000785 -0.001797 -0.000137 0.000006 0.000785 17 P -0.021436 -0.021436 0.345332 -0.021436 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032286 -0.001797 -0.001797 0.001670 0.345332 2 H -0.001797 0.000785 -0.000137 0.000006 -0.021436 3 H -0.001797 -0.000137 0.000785 0.000006 -0.021436 4 H 0.001670 0.000006 0.000006 -0.000029 -0.021436 5 C -0.032286 0.001670 -0.001797 -0.001797 0.345332 6 H -0.001797 0.000006 0.000785 -0.000137 -0.021436 7 H 0.001670 -0.000029 0.000006 0.000006 -0.021436 8 H -0.001797 0.000006 -0.000137 0.000785 -0.021436 9 C -0.032286 -0.001797 0.001670 -0.001797 0.345332 10 H -0.001797 0.000785 0.000006 -0.000137 -0.021436 11 H 0.001670 0.000006 -0.000029 0.000006 -0.021436 12 H -0.001797 -0.000137 0.000006 0.000785 -0.021436 13 C 5.135720 0.377514 0.377514 0.377514 0.345332 14 H 0.377514 0.484046 -0.016358 -0.016358 -0.021436 15 H 0.377514 -0.016358 0.484046 -0.016358 -0.021436 16 H 0.377514 -0.016358 -0.016358 0.484046 -0.021436 17 P 0.345332 -0.021436 -0.021436 -0.021436 13.150765 Mulliken charges: 1 1 C -0.510963 2 H 0.193226 3 H 0.193226 4 H 0.193226 5 C -0.510963 6 H 0.193226 7 H 0.193226 8 H 0.193226 9 C -0.510963 10 H 0.193226 11 H 0.193226 12 H 0.193226 13 C -0.510963 14 H 0.193226 15 H 0.193226 16 H 0.193226 17 P 0.725138 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068715 5 C 0.068715 9 C 0.068715 13 C 0.068715 17 P 0.725138 APT charges: 1 1 C -0.269835 2 H 0.068838 3 H 0.068838 4 H 0.068838 5 C -0.269835 6 H 0.068838 7 H 0.068838 8 H 0.068838 9 C -0.269835 10 H 0.068838 11 H 0.068838 12 H 0.068838 13 C -0.269835 14 H 0.068838 15 H 0.068838 16 H 0.068838 17 P 1.253285 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063321 5 C -0.063321 9 C -0.063321 13 C -0.063321 17 P 1.253285 Electronic spatial extent (au): = 603.0257 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= -31.2641 YY= -31.2641 ZZ= -31.2641 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= 1.9837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8158 YYYY= -246.8158 ZZZZ= -246.8158 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3866 XXZZ= -74.3866 YYZZ= -74.3866 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626999201304D+02 E-N=-1.693617468529D+03 KE= 4.978552873973D+02 Symmetry A KE= 2.853339633222D+02 Symmetry B1 KE= 7.084044135837D+01 Symmetry B2 KE= 7.084044135837D+01 Symmetry B3 KE= 7.084044135837D+01 Exact polarizability: 60.513 0.000 60.513 0.000 0.000 60.513 Approx polarizability: 83.280 0.000 83.280 0.000 0.000 83.280 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 --- -0.0035 -0.0031 -0.0023 24.0282 24.0282 24.0282 Low frequencies --- 159.9393 194.7266 194.7266 Diagonal vibrational polarizability: 3.5312640 3.5312640 3.5312640 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 -- 159.9393 194.7266 194.7266 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 -0.02 0.02 0.04 -0.30 0.30 0.00 3 1 0.20 0.00 -0.20 0.00 -0.02 0.00 0.28 0.02 -0.28 4 1 0.00 -0.20 0.20 -0.02 -0.03 0.04 -0.02 -0.28 0.28 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 1 0.00 0.20 0.20 -0.02 -0.04 -0.04 -0.02 -0.28 -0.28 7 1 -0.20 0.00 -0.20 0.00 -0.02 0.00 0.28 0.02 0.28 8 1 0.20 -0.20 0.00 -0.02 0.02 -0.04 -0.30 0.30 0.00 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 10 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 0.00 0.00 11 1 0.20 0.20 0.00 0.30 0.30 0.00 -0.02 -0.02 -0.04 12 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.04 -0.02 -0.04 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 0.04 -0.02 0.04 15 1 -0.20 -0.20 0.00 0.30 0.30 0.00 -0.02 -0.02 0.04 16 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 0.00 0.00 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 -- 194.7266 222.9963 222.9963 Red. masses -- 1.0255 2.3410 2.3410 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 0.18 -0.18 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 4 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.08 -0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.08 -0.09 7 1 0.21 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 8 1 -0.19 0.19 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 9 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 10 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.08 0.09 11 1 0.18 0.18 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 12 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 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 0.22 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 15 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 16 1 0.03 0.22 -0.21 -0.15 0.15 -0.15 -0.25 -0.08 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 -- 270.9328 270.9328 270.9328 Red. masses -- 2.4767 2.4767 2.4767 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7707 1.7707 1.7707 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 -0.20 -0.19 0.06 0.04 0.05 -0.14 -0.05 0.31 0.14 4 1 -0.19 -0.20 0.06 0.04 0.04 -0.14 -0.31 0.04 -0.14 5 6 0.10 0.10 0.05 -0.04 -0.03 0.14 -0.11 0.11 0.00 6 1 0.19 0.20 0.06 0.03 0.04 0.14 -0.31 0.04 0.14 7 1 0.20 0.19 0.06 0.04 0.04 0.14 -0.04 0.31 -0.14 8 1 0.00 0.00 0.26 -0.10 -0.10 0.27 -0.18 0.18 0.00 9 6 -0.10 0.10 0.05 0.11 0.10 0.00 0.03 -0.03 0.14 10 1 -0.19 0.20 0.06 0.32 0.04 0.14 -0.04 0.04 0.14 11 1 0.00 0.01 0.25 0.18 0.18 0.00 0.10 -0.10 0.27 12 1 -0.20 0.20 0.06 0.05 0.31 -0.14 -0.04 0.04 0.14 13 6 0.10 -0.10 0.05 0.11 0.11 0.00 0.03 -0.03 -0.14 14 1 0.20 -0.19 0.06 0.04 0.32 0.14 -0.04 0.04 -0.14 15 1 0.01 0.00 0.25 0.18 0.18 -0.01 0.10 -0.10 -0.27 16 1 0.20 -0.20 0.06 0.31 0.05 -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 -- 614.8054 756.6376 756.6376 Red. masses -- 3.9089 3.5853 3.5853 Frc consts -- 0.8705 1.2094 1.2094 IR Inten -- 0.0000 4.2593 4.2593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 -0.08 -0.02 0.17 0.17 0.19 2 1 -0.14 -0.14 -0.14 -0.20 -0.20 -0.26 0.13 0.13 0.11 3 1 -0.14 -0.14 -0.14 0.06 0.04 -0.05 0.22 0.22 0.19 4 1 -0.14 -0.14 -0.14 0.04 0.06 -0.05 0.21 0.22 0.18 5 6 0.15 0.15 -0.15 0.16 0.16 -0.12 0.10 0.10 -0.15 6 1 0.14 0.14 -0.14 0.08 0.07 -0.14 0.20 0.22 -0.13 7 1 0.14 0.14 -0.14 0.07 0.08 -0.14 0.22 0.20 -0.13 8 1 0.14 0.14 -0.14 0.24 0.24 -0.28 0.01 0.01 0.05 9 6 0.15 -0.15 0.15 -0.13 0.11 -0.07 0.00 -0.07 0.02 10 1 0.14 -0.14 0.14 0.03 -0.02 -0.05 0.18 -0.09 0.18 11 1 0.14 -0.14 0.14 -0.20 0.24 -0.27 0.13 0.00 0.08 12 1 0.14 -0.14 0.14 -0.03 0.07 -0.14 -0.09 0.17 -0.13 13 6 -0.15 0.15 0.15 0.11 -0.13 -0.07 -0.07 0.00 0.02 14 1 -0.14 0.14 0.14 -0.02 0.03 -0.05 -0.09 0.18 0.18 15 1 -0.14 0.14 0.14 0.24 -0.20 -0.27 0.00 0.13 0.08 16 1 -0.14 0.14 0.14 0.07 -0.03 -0.14 0.17 -0.09 -0.12 17 15 0.00 0.00 0.00 -0.04 -0.03 0.17 -0.12 -0.12 -0.05 13 14 15 T2 T1 T1 Frequencies -- 756.6376 823.6131 823.6131 Red. masses -- 3.5853 1.1712 1.1712 Frc consts -- 1.2094 0.4681 0.4681 IR Inten -- 4.2593 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.00 0.04 -0.04 -0.04 0.00 0.04 2 1 0.07 -0.06 0.00 0.21 0.11 0.24 -0.11 -0.21 -0.24 3 1 -0.09 -0.18 -0.16 -0.21 -0.24 -0.11 0.11 0.00 -0.10 4 1 0.19 0.09 0.16 0.00 -0.10 0.11 0.24 0.21 0.11 5 6 -0.04 0.04 0.00 0.00 0.04 0.04 -0.04 0.00 -0.04 6 1 0.19 0.09 -0.16 0.00 -0.10 -0.11 0.24 0.21 -0.11 7 1 -0.09 -0.18 0.16 -0.21 -0.24 0.11 0.11 0.00 0.11 8 1 0.07 -0.07 0.00 0.21 0.11 -0.24 -0.11 -0.21 0.24 9 6 0.14 -0.14 0.18 0.00 -0.04 -0.04 0.04 0.00 -0.04 10 1 0.22 -0.23 0.17 0.00 0.11 0.11 -0.24 0.21 -0.11 11 1 0.07 -0.07 0.03 0.21 -0.11 0.24 0.11 -0.21 0.24 12 1 0.23 -0.21 0.16 -0.21 0.24 -0.11 -0.10 0.00 0.11 13 6 0.14 -0.14 -0.18 0.00 -0.04 0.04 0.04 0.00 0.04 14 1 0.23 -0.21 -0.16 -0.21 0.24 0.11 -0.11 0.00 -0.11 15 1 0.07 -0.07 -0.03 0.21 -0.11 -0.24 0.11 -0.21 -0.24 16 1 0.22 -0.23 -0.17 0.00 0.11 -0.11 -0.24 0.21 0.11 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 -- 823.6131 973.3185 973.3185 Red. masses -- 1.1712 1.2989 1.2989 Frc consts -- 0.4681 0.7250 0.7250 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 -0.11 -0.24 -0.21 0.12 0.23 0.22 -0.18 -0.13 -0.01 4 1 0.24 0.11 0.21 -0.23 -0.12 -0.22 -0.13 -0.18 -0.01 5 6 0.04 -0.04 0.00 -0.06 0.06 0.00 -0.03 -0.03 -0.07 6 1 -0.24 -0.11 0.21 0.23 0.12 -0.22 0.13 0.18 -0.01 7 1 0.11 0.24 -0.21 -0.12 -0.23 0.22 0.18 0.13 -0.01 8 1 -0.11 0.11 0.00 0.10 -0.10 0.00 -0.19 -0.19 0.26 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 -0.03 0.03 0.07 10 1 0.24 -0.11 0.21 0.23 -0.12 0.22 0.13 -0.18 0.01 11 1 0.11 0.10 0.00 0.10 0.10 0.00 -0.19 0.19 -0.26 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 -0.11 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 -- 1013.2747 1013.2747 1013.2747 Red. masses -- 1.5939 1.5939 1.5939 Frc consts -- 0.9642 0.9642 0.9642 IR Inten -- 77.7835 77.7835 77.7835 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 0.15 -0.13 0.02 -0.18 -0.19 -0.25 0.13 0.13 0.18 3 1 -0.14 -0.28 -0.27 0.21 0.14 -0.01 -0.09 -0.04 0.03 4 1 0.26 0.11 0.27 0.17 0.23 0.02 -0.04 -0.09 0.03 5 6 -0.07 0.07 0.00 0.01 0.02 0.07 0.04 0.04 0.04 6 1 0.28 0.14 -0.27 -0.12 -0.19 0.00 -0.08 -0.14 -0.03 7 1 -0.11 -0.26 0.27 -0.20 -0.16 0.03 -0.14 -0.07 -0.03 8 1 0.13 -0.15 0.01 0.16 0.14 -0.20 0.17 0.17 -0.23 9 6 -0.04 0.04 0.03 -0.03 0.02 0.08 0.07 0.07 0.01 10 1 0.05 -0.10 -0.03 0.18 -0.23 0.04 -0.25 0.10 -0.26 11 1 -0.14 0.14 -0.19 -0.16 0.19 -0.24 -0.16 -0.12 -0.03 12 1 0.10 -0.05 -0.03 0.20 -0.12 -0.02 0.15 -0.28 0.27 13 6 -0.04 0.04 -0.04 0.01 -0.03 0.08 0.07 0.07 0.01 14 1 0.13 -0.07 0.02 -0.21 0.17 0.04 0.10 -0.25 -0.26 15 1 -0.17 0.16 0.22 0.17 -0.14 -0.22 -0.12 -0.16 -0.03 16 1 0.07 -0.12 0.03 -0.11 0.19 -0.02 -0.28 0.15 0.27 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 -- 1361.9196 1361.9196 1361.9196 Red. masses -- 1.2056 1.2056 1.2056 Frc consts -- 1.3175 1.3175 1.3175 IR Inten -- 21.0910 21.0910 21.0910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.06 -0.06 -0.06 0.03 0.03 0.03 2 1 0.02 0.06 0.09 0.16 0.15 0.37 -0.08 -0.08 -0.18 3 1 0.03 0.08 0.05 0.17 0.37 0.15 -0.07 -0.19 -0.09 4 1 0.09 0.05 0.03 0.37 0.16 0.15 -0.19 -0.07 -0.09 5 6 0.00 -0.01 0.01 -0.05 -0.05 0.04 -0.04 -0.05 0.05 6 1 0.05 0.03 -0.01 0.30 0.14 -0.12 0.30 0.12 -0.14 7 1 0.02 0.05 -0.03 0.14 0.30 -0.12 0.11 0.30 -0.14 8 1 0.00 0.04 -0.05 0.13 0.12 -0.30 0.13 0.13 -0.29 9 6 0.05 -0.05 0.05 -0.02 0.01 -0.02 0.04 -0.04 0.04 10 1 -0.32 0.15 -0.13 0.10 -0.04 0.06 -0.26 0.10 -0.12 11 1 -0.13 0.14 -0.32 0.06 -0.03 0.11 -0.11 0.12 -0.25 12 1 -0.15 0.32 -0.13 0.05 -0.11 0.04 -0.10 0.26 -0.12 13 6 0.06 -0.06 -0.05 -0.01 0.00 0.01 -0.03 0.03 0.04 14 1 -0.16 0.35 0.15 0.03 -0.04 0.00 0.08 -0.23 -0.11 15 1 -0.15 0.16 0.36 0.03 0.00 -0.04 0.10 -0.10 -0.22 16 1 -0.36 0.16 0.14 0.03 -0.01 -0.02 0.22 -0.08 -0.11 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 -- 1389.0773 1454.2133 1454.2133 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3466 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 0.00 -0.02 -0.01 0.03 2 1 -0.11 -0.11 -0.24 -0.17 0.19 0.03 0.10 0.05 0.20 3 1 -0.11 -0.24 -0.11 -0.09 -0.12 0.00 0.25 -0.08 -0.31 4 1 -0.24 -0.11 -0.11 0.08 0.16 -0.10 -0.11 0.21 -0.30 5 6 -0.04 -0.04 0.04 0.01 -0.02 0.00 -0.02 -0.01 -0.03 6 1 0.24 0.11 -0.11 0.08 0.16 0.10 -0.12 0.21 0.30 7 1 0.11 0.24 -0.11 -0.09 -0.12 0.00 0.25 -0.08 0.31 8 1 0.11 0.11 -0.24 -0.17 0.19 -0.03 0.11 0.04 -0.20 9 6 -0.04 0.04 -0.04 -0.01 0.02 0.03 0.02 0.01 0.00 10 1 0.24 -0.11 0.11 -0.08 -0.25 -0.31 0.12 -0.09 0.00 11 1 0.11 -0.11 0.24 0.05 -0.10 0.20 -0.19 -0.17 -0.03 12 1 0.11 -0.24 0.11 0.21 0.12 -0.30 -0.17 0.08 0.10 13 6 0.04 -0.04 -0.04 -0.01 0.02 -0.03 0.02 0.01 0.00 14 1 -0.11 0.24 0.11 0.21 0.12 0.30 -0.16 0.08 -0.10 15 1 -0.11 0.11 0.24 0.05 -0.11 -0.20 -0.19 -0.17 0.03 16 1 -0.24 0.11 0.11 -0.08 -0.25 0.31 0.11 -0.09 0.00 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 -- 1454.2133 1461.6837 1461.6837 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 0.26 0.00 0.07 0.07 0.17 3 1 0.18 0.14 -0.08 -0.18 -0.14 0.07 0.19 -0.08 -0.25 4 1 -0.14 -0.18 0.07 0.14 0.18 -0.07 -0.08 0.19 -0.25 5 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 0.02 6 1 0.14 0.18 0.08 -0.14 -0.18 -0.07 0.08 -0.19 -0.25 7 1 -0.18 -0.14 -0.07 0.18 0.14 0.07 -0.19 0.08 -0.25 8 1 -0.26 0.26 0.00 0.25 -0.26 0.00 -0.07 -0.07 0.17 9 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 10 1 -0.14 0.18 0.08 -0.14 0.18 0.07 0.08 0.19 0.25 11 1 0.26 0.26 0.00 0.25 0.26 0.00 -0.07 0.07 -0.17 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 -0.26 0.00 0.07 -0.07 -0.17 16 1 0.14 -0.18 0.07 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 -- 1481.1686 1481.1686 1481.1686 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 -0.04 -0.12 -0.07 -0.07 -0.18 3 1 -0.23 -0.18 0.08 -0.14 0.08 0.20 -0.18 0.07 0.24 4 1 0.18 0.23 -0.08 0.08 -0.13 0.20 0.07 -0.18 0.24 5 6 0.02 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 6 1 0.18 0.23 0.08 0.07 -0.11 -0.17 -0.08 0.19 0.26 7 1 -0.23 -0.18 -0.08 -0.11 0.07 -0.17 0.19 -0.08 0.26 8 1 -0.31 0.31 0.00 -0.04 -0.03 0.10 0.08 0.08 -0.19 9 6 0.00 -0.01 -0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 10 1 0.07 0.13 0.19 0.19 -0.21 -0.06 0.06 0.20 0.25 11 1 -0.04 0.05 -0.11 -0.31 -0.30 -0.01 -0.05 0.09 -0.18 12 1 -0.12 -0.08 0.18 -0.24 0.18 0.10 -0.17 -0.09 0.24 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 -0.18 -0.22 0.19 -0.07 0.20 0.06 0.25 15 1 -0.04 0.05 0.11 -0.30 -0.31 -0.01 0.09 -0.05 -0.18 16 1 0.07 0.13 -0.19 0.18 -0.24 0.09 -0.09 -0.17 0.24 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 -- 3063.7387 3063.7387 3063.7387 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7134 5.7134 5.7134 IR Inten -- 4.8879 4.8879 4.8879 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 -0.17 -0.17 0.17 -0.23 -0.23 0.24 0.01 0.01 -0.01 3 1 -0.17 0.17 -0.17 -0.23 0.24 -0.23 0.00 0.00 0.00 4 1 0.17 -0.17 -0.17 0.24 -0.23 -0.23 -0.01 0.01 0.01 5 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.00 0.00 0.00 6 1 -0.17 0.16 -0.16 0.24 -0.24 0.24 0.01 -0.01 0.01 7 1 0.16 -0.17 -0.16 -0.24 0.24 0.24 -0.01 0.01 0.01 8 1 0.17 0.17 0.17 -0.23 -0.23 -0.24 -0.01 -0.01 -0.01 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 10 1 0.16 0.15 -0.15 0.00 0.00 0.00 -0.25 -0.24 0.24 11 1 -0.16 0.16 0.16 0.00 0.00 0.00 0.24 -0.24 -0.24 12 1 -0.15 -0.16 -0.15 0.00 0.00 0.00 0.24 0.25 0.24 13 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 0.02 14 1 0.17 0.18 -0.17 0.00 0.00 0.00 0.23 0.23 -0.23 15 1 0.18 -0.18 0.18 0.00 0.00 0.00 0.22 -0.22 0.23 16 1 -0.18 -0.17 -0.17 0.01 0.01 0.01 -0.23 -0.23 -0.23 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 -- 3065.8598 3157.0648 3157.0648 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7225 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 1 0.17 -0.17 0.17 0.20 -0.20 0.21 -0.12 0.12 -0.11 7 1 -0.17 0.17 0.17 0.20 -0.20 -0.21 0.12 -0.12 -0.11 8 1 -0.17 -0.17 -0.17 -0.01 0.01 0.00 -0.24 -0.24 -0.23 9 6 0.01 -0.01 0.01 -0.03 -0.03 0.00 0.02 -0.02 -0.04 10 1 0.17 0.17 -0.17 0.20 0.20 -0.21 -0.12 -0.12 0.11 11 1 -0.17 0.17 0.17 -0.01 -0.01 0.00 -0.24 0.24 0.23 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 -- 3157.5623 3157.5623 3157.5623 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4838 6.4838 6.4838 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.02 -0.03 0.05 -0.03 0.03 0.00 2 1 -0.02 -0.03 0.02 0.29 0.29 -0.28 -0.01 0.01 0.00 3 1 -0.13 0.13 -0.13 -0.16 0.15 -0.15 0.20 -0.20 0.21 4 1 -0.15 0.15 0.16 0.13 -0.14 -0.13 0.20 -0.20 -0.21 5 6 0.03 -0.02 0.00 -0.02 -0.03 -0.05 0.03 -0.03 0.00 6 1 -0.15 0.16 -0.16 0.13 -0.14 0.13 -0.20 0.20 -0.21 7 1 -0.13 0.13 0.14 -0.16 0.15 0.15 -0.20 0.20 0.21 8 1 -0.02 -0.03 -0.02 0.29 0.29 0.28 0.01 -0.01 0.00 9 6 -0.03 0.02 0.05 0.02 0.03 0.00 -0.03 -0.03 0.00 10 1 0.15 0.16 -0.15 -0.13 -0.13 0.13 0.20 0.20 -0.21 11 1 0.29 -0.29 -0.28 0.03 -0.02 -0.02 -0.01 0.00 0.00 12 1 -0.14 -0.13 -0.13 -0.15 -0.15 -0.16 0.20 0.20 0.21 13 6 -0.03 0.02 -0.05 0.02 0.03 0.00 0.03 0.03 0.00 14 1 -0.14 -0.13 0.13 -0.15 -0.15 0.16 -0.20 -0.20 0.21 15 1 0.29 -0.29 0.28 0.03 -0.02 0.02 0.00 0.01 0.00 16 1 0.15 0.16 0.15 -0.13 -0.13 -0.13 -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 -- 3159.5345 3159.5345 3159.5345 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4967 6.4967 6.4967 IR Inten -- 3.7199 3.7199 3.7199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.00 0.03 -0.03 -0.02 -0.02 0.04 2 1 0.05 0.07 -0.06 -0.17 -0.16 0.16 0.23 0.23 -0.22 3 1 0.20 -0.20 0.21 0.17 -0.17 0.17 -0.12 0.11 -0.11 4 1 0.25 -0.26 -0.26 0.01 -0.01 -0.02 0.12 -0.13 -0.12 5 6 -0.04 0.03 -0.01 0.00 0.03 0.02 0.02 0.02 0.04 6 1 0.26 -0.26 0.27 0.02 -0.02 0.03 -0.11 0.12 -0.11 7 1 0.20 -0.20 -0.21 0.17 -0.16 -0.16 0.13 -0.13 -0.12 8 1 0.06 0.07 0.07 -0.15 -0.15 -0.15 -0.24 -0.24 -0.23 9 6 -0.03 0.00 0.02 0.03 0.04 0.01 -0.02 0.02 0.04 10 1 0.16 0.17 -0.16 -0.20 -0.20 0.21 0.11 0.12 -0.11 11 1 0.15 -0.16 -0.15 0.06 -0.05 -0.05 0.24 -0.24 -0.23 12 1 0.02 0.02 0.03 -0.26 -0.25 -0.26 -0.13 -0.13 -0.12 13 6 -0.03 0.00 -0.03 0.03 0.04 -0.01 0.02 -0.02 0.04 14 1 0.01 0.02 -0.02 -0.26 -0.26 0.27 0.12 0.11 -0.11 15 1 0.16 -0.16 0.16 0.08 -0.06 0.07 -0.23 0.23 -0.22 16 1 0.17 0.17 0.17 -0.19 -0.19 -0.20 -0.12 -0.13 -0.12 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 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 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.30891 545.30891 545.30891 X 0.00000 0.99996 -0.00881 Y 0.00000 0.00881 0.99996 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15883 0.15883 Rotational constants (GHZ): 3.30958 3.30958 3.30958 Zero-point vibrational energy 401178.3 (Joules/Mol) 95.88391 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.12 280.17 280.17 280.17 320.84 (Kelvin) 320.84 389.81 389.81 389.81 884.57 1088.63 1088.63 1088.63 1184.99 1184.99 1184.99 1400.39 1400.39 1457.87 1457.87 1457.87 1959.50 1959.50 1959.50 1998.57 2092.29 2092.29 2092.29 2103.03 2103.03 2131.07 2131.07 2131.07 4408.03 4408.03 4408.03 4411.08 4542.31 4542.31 4543.02 4543.02 4543.02 4545.86 4545.86 4545.86 Zero-point correction= 0.152801 (Hartree/Particle) Thermal correction to Energy= 0.161300 Thermal correction to Enthalpy= 0.162244 Thermal correction to Gibbs Free Energy= 0.123655 Sum of electronic and zero-point Energies= -500.674230 Sum of electronic and thermal Energies= -500.665730 Sum of electronic and thermal Enthalpies= -500.664786 Sum of electronic and thermal Free Energies= -500.703376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.217 30.251 81.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.440 24.289 20.131 Vibration 1 0.622 1.891 2.551 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 1.935 Vibration 6 0.649 1.806 1.935 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 0.132705D-56 -56.877111 -130.964389 Total V=0 0.254801D+14 13.406202 30.868920 Vib (Bot) 0.323413D-68 -68.490242 -157.704610 Vib (Bot) 1 0.126404D+01 0.101760 0.234311 Vib (Bot) 2 0.102602D+01 0.011154 0.025683 Vib (Bot) 3 0.102602D+01 0.011154 0.025683 Vib (Bot) 4 0.102602D+01 0.011154 0.025683 Vib (Bot) 5 0.885907D+00 -0.052612 -0.121144 Vib (Bot) 6 0.885907D+00 -0.052612 -0.121144 Vib (Bot) 7 0.712979D+00 -0.146923 -0.338303 Vib (Bot) 8 0.712979D+00 -0.146923 -0.338303 Vib (Bot) 9 0.712979D+00 -0.146923 -0.338303 Vib (Bot) 10 0.239168D+00 -0.621297 -1.430589 Vib (V=0) 0.620971D+02 1.793071 4.128699 Vib (V=0) 1 0.185934D+01 0.269358 0.620219 Vib (V=0) 2 0.164136D+01 0.215204 0.495527 Vib (V=0) 3 0.164136D+01 0.215204 0.495527 Vib (V=0) 4 0.164136D+01 0.215204 0.495527 Vib (V=0) 5 0.151727D+01 0.181062 0.416910 Vib (V=0) 6 0.151727D+01 0.181062 0.416910 Vib (V=0) 7 0.137083D+01 0.136983 0.315414 Vib (V=0) 8 0.137083D+01 0.136983 0.315414 Vib (V=0) 9 0.137083D+01 0.136983 0.315414 Vib (V=0) 10 0.105426D+01 0.022947 0.052837 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120124D+05 4.079629 9.393693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027788 0.000027788 0.000027788 2 1 0.000004810 0.000004810 0.000000653 3 1 0.000004810 0.000000653 0.000004810 4 1 0.000000653 0.000004810 0.000004810 5 6 -0.000027788 -0.000027788 0.000027788 6 1 -0.000000653 -0.000004810 0.000004810 7 1 -0.000004810 -0.000000653 0.000004810 8 1 -0.000004810 -0.000004810 0.000000653 9 6 -0.000027788 0.000027788 -0.000027788 10 1 -0.000000653 0.000004810 -0.000004810 11 1 -0.000004810 0.000004810 -0.000000653 12 1 -0.000004810 0.000000653 -0.000004810 13 6 0.000027788 -0.000027788 -0.000027788 14 1 0.000004810 -0.000000653 -0.000004810 15 1 0.000004810 -0.000004810 -0.000000653 16 1 0.000000653 -0.000004810 -0.000004810 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027788 RMS 0.000013881 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 0.03923 0.05248 0.05248 Eigenvalues --- 0.05248 0.06198 0.06198 0.09890 0.09890 Eigenvalues --- 0.09890 0.10176 0.10176 0.10176 0.11146 Eigenvalues --- 0.11146 0.16004 0.16004 0.16004 0.20356 Eigenvalues --- 0.35796 0.35796 0.35796 0.56710 0.65058 Eigenvalues --- 0.65058 0.65058 0.72721 0.72721 0.72721 Eigenvalues --- 0.83538 0.83538 0.83538 0.86512 0.86512 Angle between quadratic step and forces= 48.05 degrees. ClnCor: largest displacement from symmetrization is 2.65D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-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 1.98154 0.00003 0.00000 0.00018 0.00018 1.98172 Y1 1.98154 0.00003 0.00000 0.00018 0.00018 1.98172 Z1 1.98154 0.00003 0.00000 0.00018 0.00018 1.98172 X2 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 Y2 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 Z2 0.80228 0.00000 0.00000 0.00017 0.00017 0.80245 X3 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 Y3 0.80228 0.00000 0.00000 0.00017 0.00017 0.80245 Z3 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 X4 0.80228 0.00000 0.00000 0.00017 0.00017 0.80245 Y4 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 Z4 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 X5 -1.98154 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 Y5 -1.98154 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 Z5 1.98154 0.00003 0.00000 0.00018 0.00018 1.98172 X6 -0.80228 0.00000 0.00000 -0.00017 -0.00017 -0.80245 Y6 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Z6 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 X7 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Y7 -0.80228 0.00000 0.00000 -0.00017 -0.00017 -0.80245 Z7 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 X8 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Y8 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Z8 0.80228 0.00000 0.00000 0.00017 0.00017 0.80245 X9 -1.98154 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 Y9 1.98154 0.00003 0.00000 0.00018 0.00018 1.98172 Z9 -1.98154 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 X10 -0.80228 0.00000 0.00000 -0.00017 -0.00017 -0.80245 Y10 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 Z10 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -3.18125 X11 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Y11 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 Z11 -0.80228 0.00000 0.00000 -0.00017 -0.00017 -0.80245 X12 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Y12 0.80228 0.00000 0.00000 0.00017 0.00017 0.80245 Z12 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -3.18125 X13 1.98154 0.00003 0.00000 0.00018 0.00018 1.98172 Y13 -1.98154 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 Z13 -1.98154 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 X14 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 Y14 -0.80228 0.00000 0.00000 -0.00017 -0.00017 -0.80245 Z14 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -3.18125 X15 3.18106 0.00000 0.00000 0.00018 0.00018 3.18125 Y15 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Z15 -0.80228 0.00000 0.00000 -0.00017 -0.00017 -0.80245 X16 0.80228 0.00000 0.00000 0.00017 0.00017 0.80245 Y16 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Z16 -3.18106 0.00000 0.00000 -0.00018 -0.00018 -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 0.000028 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-4.072049D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|ACC2 12|09-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||1,1|C,1.048588,1.048588,1.048588|H ,1.683347,1.683347,0.42455|H,1.683347,0.42455,1.683347|H,0.42455,1.683 347,1.683347|C,-1.048588,-1.048588,1.048588|H,-0.42455,-1.683347,1.683 347|H,-1.683347,-0.42455,1.683347|H,-1.683347,-1.683347,0.42455|C,-1.0 48588,1.048588,-1.048588|H,-0.42455,1.683347,-1.683347|H,-1.683347,1.6 83347,-0.42455|H,-1.683347,0.42455,-1.683347|C,1.048588,-1.048588,-1.0 48588|H,1.683347,-0.42455,-1.683347|H,1.683347,-1.683347,-0.42455|H,0. 42455,-1.683347,-1.683347|P,0.,0.,0.||Version=EM64W-G09RevD.01|State=1 -A1|HF=-500.8270303|RMSD=3.407e-009|RMSF=1.388e-005|ZeroPoint=0.152800 7|Thermal=0.1613001|Dipole=0.,0.,0.|DipoleDeriv=-0.2698345,0.0056073,0 .0056073,0.0056073,-0.2698345,0.0056073,0.0056073,0.0056073,-0.2698345 ,0.0777388,-0.0402713,0.0304885,-0.0402713,0.0777388,0.0304885,-0.0021 087,-0.0021087,0.0510357,0.0777388,0.0304885,-0.0402713,-0.0021087,0.0 510357,-0.0021087,-0.0402713,0.0304885,0.0777388,0.0510357,-0.0021087, -0.0021087,0.0304885,0.0777388,-0.0402713,0.0304885,-0.0402713,0.07773 88,-0.2698345,0.0056073,-0.0056073,0.0056073,-0.2698345,-0.0056073,-0. 0056073,-0.0056073,-0.2698345,0.0510357,-0.0021087,0.0021087,0.0304885 ,0.0777388,0.0402713,-0.0304885,0.0402713,0.0777388,0.0777388,0.030488 5,0.0402713,-0.0021087,0.0510357,0.0021087,0.0402713,-0.0304885,0.0777 388,0.0777388,-0.0402713,-0.0304885,-0.0402713,0.0777388,-0.0304885,0. 0021087,0.0021087,0.0510357,-0.2698345,-0.0056073,0.0056073,-0.0056073 ,-0.2698345,-0.0056073,0.0056073,-0.0056073,-0.2698345,0.0510357,0.002 1087,-0.0021087,-0.0304885,0.0777388,0.0402713,0.0304885,0.0402713,0.0 777388,0.0777388,0.0402713,0.0304885,0.0402713,0.0777388,-0.0304885,-0 .0021087,0.0021087,0.0510357,0.0777388,-0.0304885,-0.0402713,0.0021087 ,0.0510357,0.0021087,-0.0402713,-0.0304885,0.0777388,-0.2698345,-0.005 6073,-0.0056073,-0.0056073,-0.2698345,0.0056073,-0.0056073,0.0056073,- 0.2698345,0.0777388,-0.0304885,0.0402713,0.0021087,0.0510357,-0.002108 7,0.0402713,0.0304885,0.0777388,0.0777388,0.0402713,-0.0304885,0.04027 13,0.0777388,0.0304885,0.0021087,-0.0021087,0.0510357,0.0510357,0.0021 087,0.0021087,-0.0304885,0.0777388,-0.0402713,-0.0304885,-0.0402713,0. 0777388,1.2532852,0.,0.,0.,1.2532852,0.,0.,0.,1.2532852|Polar=60.51317 64,0.,60.5131764,0.,0.,60.5131764|PG=TD [O(P1),4C3(C1),6SGD(H2)]|NImag =0||0.50470191,-0.05388453,0.50470191,-0.05388453,-0.05388453,0.504701 91,-0.13882235,-0.09435360,0.09589742,0.14559498,-0.09435360,-0.138822 35,0.09589742,0.10172702,0.14559498,0.09125759,0.09125759,-0.13420633, -0.09975529,-0.09975529,0.14486432,-0.13882235,0.09589742,-0.09435360, 0.01298284,-0.01067053,0.01190005,0.14559498,0.09125759,-0.13420633,0. 09125759,0.01190005,-0.00955554,0.00920545,-0.09975529,0.14486432,-0.0 9435360,0.09589742,-0.13882235,-0.01067053,0.00824333,-0.00955554,0.10 172702,-0.09975529,0.14559498,-0.13420633,0.09125759,0.09125759,-0.009 55554,0.01190005,0.00920545,-0.00955554,0.00920545,0.01190005,0.144864 32,0.09589742,-0.13882235,-0.09435360,-0.01067053,0.01298284,0.0119000 5,0.00824333,-0.00955554,-0.01067053,-0.09975529,0.14559498,0.09589742 ,-0.09435360,-0.13882235,0.00824333,-0.01067053,-0.00955554,-0.0106705 3,0.01190005,0.01298284,-0.09975529,0.10172702,0.14559498,-0.00468545, -0.00785645,0.00969127,-0.00120511,-0.00146061,-0.00251277,0.00079884, 0.00103893,0.00090788,0.00051718,0.00039318,0.00001654,0.50470191,-0.0 0785645,-0.00468545,0.00969127,-0.00146061,-0.00120511,-0.00251277,0.0 0039318,0.00051718,0.00001654,0.00103893,0.00079884,0.00090788,-0.0538 8453,0.50470191,-0.00969127,-0.00969127,0.01344578,-0.00278180,-0.0027 8180,-0.00365968,0.00082047,0.00067864,0.00050563,0.00067864,0.0008204 7,0.00050563,0.05388453,0.05388453,0.50470191,0.00051718,0.00103893,-0 .00067864,0.00005706,0.00029159,0.00016276,-0.00032624,-0.00032289,-0. 00017353,-0.00000648,0.00000910,0.00000786,-0.13420633,0.09125759,-0.0 9125759,0.14486432,0.00039318,0.00079884,-0.00082047,-0.00008154,0.000 31664,0.00000766,-0.00069611,-0.00032624,-0.00021271,0.00000910,-0.000 07509,0.00009448,0.09589742,-0.13882235,0.09435360,-0.09975529,0.14559 498,-0.00001654,-0.00090788,0.00050563,0.00000407,-0.00017454,-0.00015 248,0.00021271,0.00017353,0.00038657,-0.00000786,-0.00009448,0.0000466 7,-0.09589742,0.09435360,-0.13882235,0.09975529,-0.10172702,0.14559498 ,0.00079884,0.00039318,-0.00082047,0.00031664,-0.00008154,0.00000766,- 0.00007509,0.00000910,0.00009448,-0.00032624,-0.00069611,-0.00021271,- 0.13882235,0.09589742,0.09435360,-0.00955554,0.00824333,0.01067053,0.1 4559498,0.00103893,0.00051718,-0.00067864,0.00029159,0.00005706,0.0001 6276,0.00000910,-0.00000648,0.00000786,-0.00032289,-0.00032624,-0.0001 7353,0.09125759,-0.13420633,-0.09125759,0.00920545,-0.00955554,-0.0119 0005,-0.09975529,0.14486432,-0.00090788,-0.00001654,0.00050563,-0.0001 7454,0.00000407,-0.00015248,-0.00009448,-0.00000786,0.00004667,0.00017 353,0.00021271,0.00038657,0.09435360,-0.09589742,-0.13882235,-0.011900 05,0.01067053,0.01298284,-0.10172702,0.09975529,0.14559498,-0.00120511 ,-0.00146061,0.00278180,-0.00018997,-0.00060768,-0.00082582,0.00031664 ,0.00029159,0.00017454,0.00005706,-0.00008154,-0.00000407,-0.13882235, -0.09435360,-0.09589742,-0.00955554,-0.01067053,-0.00824333,0.01298284 ,0.01190005,0.01067053,0.14559498,-0.00146061,-0.00120511,0.00278180,- 0.00060768,-0.00018997,-0.00082582,-0.00008154,0.00005706,-0.00000407, 0.00029159,0.00031664,0.00017454,-0.09435360,-0.13882235,-0.09589742,0 .01190005,0.01298284,0.01067053,-0.01067053,-0.00955554,-0.00824333,0. 10172702,0.14559498,0.00251277,0.00251277,-0.00365968,0.00082582,0.000 82582,0.00126722,-0.00000766,-0.00016276,-0.00015248,-0.00016276,-0.00 000766,-0.00015248,-0.09125759,-0.09125759,-0.13420633,-0.00920545,-0. 01190005,-0.00955554,-0.01190005,-0.00920545,-0.00955554,0.09975529,0. 09975529,0.14486432,-0.00468545,0.00969127,-0.00785645,0.00079884,0.00 090788,0.00103893,-0.00120511,-0.00251277,-0.00146061,0.00051718,0.000 01654,0.00039318,0.01344578,-0.00969127,0.00969127,-0.00365968,-0.0027 8180,0.00278180,0.00050563,0.00067864,-0.00082047,0.00050563,0.0008204 7,-0.00067864,0.50470191,-0.00969127,0.01344578,-0.00969127,0.00082047 ,0.00050563,0.00067864,-0.00278180,-0.00365968,-0.00278180,0.00067864, 0.00050563,0.00082047,0.00969127,-0.00468545,0.00785645,-0.00251277,-0 .00120511,0.00146061,0.00001654,0.00051718,-0.00039318,0.00090788,0.00 079884,-0.00103893,0.05388453,0.50470191,-0.00785645,0.00969127,-0.004 68545,0.00039318,0.00001654,0.00051718,-0.00146061,-0.00251277,-0.0012 0511,0.00103893,0.00090788,0.00079884,-0.00969127,0.00785645,-0.004685 45,0.00251277,0.00146061,-0.00120511,-0.00090788,-0.00103893,0.0007988 4,-0.00001654,-0.00039318,0.00051718,-0.05388453,0.05388453,0.50470191 ,0.00051718,-0.00067864,0.00103893,-0.00032624,-0.00017353,-0.00032289 ,0.00005706,0.00016276,0.00029159,-0.00000648,0.00000786,0.00000910,-0 .00365968,0.00251277,-0.00251277,0.00126722,0.00082582,-0.00082582,-0. 00015248,-0.00016276,0.00000766,-0.00015248,-0.00000766,0.00016276,-0. 13420633,-0.09125759,0.09125759,0.14486432,-0.00001654,0.00050563,-0.0 0090788,0.00021271,0.00038657,0.00017353,0.00000407,-0.00015248,-0.000 17454,-0.00000786,0.00004667,-0.00009448,0.00278180,-0.00120511,0.0014 6061,-0.00082582,-0.00018997,0.00060768,-0.00000407,0.00005706,0.00008 154,0.00017454,0.00031664,-0.00029159,-0.09589742,-0.13882235,0.094353 60,0.09975529,0.14559498,0.00039318,-0.00082047,0.00079884,-0.00069611 ,-0.00021271,-0.00032624,-0.00008154,0.00000766,0.00031664,0.00000910, 0.00009448,-0.00007509,-0.00278180,0.00146061,-0.00120511,0.00082582,0 .00060768,-0.00018997,-0.00017454,-0.00029159,0.00031664,0.00000407,0. 00008154,0.00005706,0.09589742,0.09435360,-0.13882235,-0.09975529,-0.1 0172702,0.14559498,0.00079884,-0.00082047,0.00039318,-0.00007509,0.000 09448,0.00000910,0.00031664,0.00000766,-0.00008154,-0.00032624,-0.0002 1271,-0.00069611,0.00050563,-0.00090788,0.00001654,-0.00015248,-0.0001 7454,-0.00000407,0.00038657,0.00017353,-0.00021271,0.00004667,-0.00009 448,0.00000786,-0.13882235,0.09435360,0.09589742,-0.00955554,0.0106705 3,0.00824333,0.14559498,-0.00090788,0.00050563,-0.00001654,-0.00009448 ,0.00004667,-0.00000786,-0.00017454,-0.00015248,0.00000407,0.00017353, 0.00038657,0.00021271,-0.00082047,0.00079884,-0.00039318,0.00000766,0. 00031664,0.00008154,-0.00021271,-0.00032624,0.00069611,0.00009448,-0.0 0007509,-0.00000910,0.09435360,-0.13882235,-0.09589742,-0.01190005,0.0 1298284,0.01067053,-0.10172702,0.14559498,0.00103893,-0.00067864,0.000 51718,0.00000910,0.00000786,-0.00000648,0.00029159,0.00016276,0.000057 06,-0.00032289,-0.00017353,-0.00032624,0.00067864,-0.00103893,0.000517 18,-0.00016276,-0.00029159,0.00005706,0.00017353,0.00032289,-0.0003262 4,-0.00000786,-0.00000910,-0.00000648,0.09125759,-0.09125759,-0.134206 33,0.00920545,-0.01190005,-0.00955554,-0.09975529,0.09975529,0.1448643 2,-0.00120511,0.00278180,-0.00146061,0.00031664,0.00017454,0.00029159, -0.00018997,-0.00082582,-0.00060768,0.00005706,-0.00000407,-0.00008154 ,0.00050563,-0.00001654,0.00090788,-0.00015248,0.00000407,0.00017454,0 .00004667,-0.00000786,0.00009448,0.00038657,0.00021271,-0.00017353,-0. 13882235,-0.09589742,-0.09435360,-0.00955554,-0.00824333,-0.01067053,0 .01298284,0.01067053,0.01190005,0.14559498,0.00251277,-0.00365968,0.00 251277,-0.00000766,-0.00015248,-0.00016276,0.00082582,0.00126722,0.000 82582,-0.00016276,-0.00015248,-0.00000766,-0.00067864,0.00051718,-0.00 103893,0.00016276,0.00005706,-0.00029159,0.00000786,-0.00000648,-0.000 00910,-0.00017353,-0.00032624,0.00032289,-0.09125759,-0.13420633,-0.09 125759,-0.00920545,-0.00955554,-0.01190005,-0.01190005,-0.00955554,-0. 00920545,0.09975529,0.14486432,-0.00146061,0.00278180,-0.00120511,-0.0 0008154,-0.00000407,0.00005706,-0.00060768,-0.00082582,-0.00018997,0.0 0029159,0.00017454,0.00031664,0.00082047,-0.00039318,0.00079884,-0.000 00766,0.00008154,0.00031664,-0.00009448,-0.00000910,-0.00007509,0.0002 1271,0.00069611,-0.00032624,-0.09435360,-0.09589742,-0.13882235,0.0119 0005,0.01067053,0.01298284,-0.01067053,-0.00824333,-0.00955554,0.10172 702,0.09975529,0.14559498,0.01344578,-0.00969127,-0.00969127,0.0005056 3,0.00082047,0.00067864,0.00050563,0.00067864,0.00082047,-0.00365968,- 0.00278180,-0.00278180,-0.00468545,0.00969127,0.00785645,0.00051718,0. 00001654,-0.00039318,-0.00120511,-0.00251277,0.00146061,0.00079884,0.0 0090788,-0.00103893,-0.00468545,0.00785645,0.00969127,0.00051718,-0.00 039318,0.00001654,-0.00120511,0.00146061,-0.00251277,0.00079884,-0.001 03893,0.00090788,0.50470191,0.00969127,-0.00468545,-0.00785645,0.00090 788,0.00079884,0.00103893,0.00001654,0.00051718,0.00039318,-0.00251277 ,-0.00120511,-0.00146061,-0.00969127,0.01344578,0.00969127,0.00067864, 0.00050563,-0.00082047,-0.00278180,-0.00365968,0.00278180,0.00082047,0 .00050563,-0.00067864,0.00785645,-0.00468545,-0.00969127,-0.00103893,0 .00079884,-0.00090788,0.00146061,-0.00120511,0.00251277,-0.00039318,0. 00051718,-0.00001654,0.05388453,0.50470191,0.00969127,-0.00785645,-0.0 0468545,0.00001654,0.00039318,0.00051718,0.00090788,0.00103893,0.00079 884,-0.00251277,-0.00146061,-0.00120511,0.00785645,-0.00969127,-0.0046 8545,-0.00103893,-0.00090788,0.00079884,0.00146061,0.00251277,-0.00120 511,-0.00039318,-0.00001654,0.00051718,-0.00969127,0.00969127,0.013445 78,0.00067864,-0.00082047,0.00050563,-0.00278180,0.00278180,-0.0036596 8,0.00082047,-0.00067864,0.00050563,0.05388453,-0.05388453,0.50470191, 0.00050563,-0.00001654,-0.00090788,0.00038657,0.00021271,0.00017353,0. 00004667,-0.00000786,-0.00009448,-0.00015248,0.00000407,-0.00017454,-0 .00120511,0.00278180,0.00146061,0.00005706,-0.00000407,0.00008154,-0.0 0018997,-0.00082582,0.00060768,0.00031664,0.00017454,-0.00029159,0.000 79884,-0.00039318,-0.00082047,-0.00032624,0.00069611,-0.00021271,0.000 31664,0.00008154,0.00000766,-0.00007509,-0.00000910,0.00009448,-0.1388 2235,-0.09589742,0.09435360,0.14559498,-0.00067864,0.00051718,0.001038 93,-0.00017353,-0.00032624,-0.00032289,0.00000786,-0.00000648,0.000009 10,0.00016276,0.00005706,0.00029159,0.00251277,-0.00365968,-0.00251277 ,-0.00016276,-0.00015248,0.00000766,0.00082582,0.00126722,-0.00082582, -0.00000766,-0.00015248,0.00016276,-0.00103893,0.00051718,0.00067864,0 .00032289,-0.00032624,0.00017353,-0.00029159,0.00005706,-0.00016276,-0 .00000910,-0.00000648,-0.00000786,-0.09125759,-0.13420633,0.09125759,0 .09975529,0.14486432,-0.00082047,0.00039318,0.00079884,-0.00021271,-0. 00069611,-0.00032624,0.00009448,0.00000910,-0.00007509,0.00000766,-0.0 0008154,0.00031664,0.00146061,-0.00278180,-0.00120511,-0.00029159,-0.0 0017454,0.00031664,0.00060768,0.00082582,-0.00018997,0.00008154,0.0000 0407,0.00005706,-0.00090788,0.00001654,0.00050563,0.00017353,-0.000212 71,0.00038657,-0.00017454,-0.00000407,-0.00015248,-0.00009448,0.000007 86,0.00004667,0.09435360,0.09589742,-0.13882235,-0.10172702,-0.0997552 9,0.14559498,0.00050563,-0.00090788,-0.00001654,0.00004667,-0.00009448 ,-0.00000786,0.00038657,0.00017353,0.00021271,-0.00015248,-0.00017454, 0.00000407,0.00079884,-0.00082047,-0.00039318,-0.00032624,-0.00021271, 0.00069611,0.00031664,0.00000766,0.00008154,-0.00007509,0.00009448,-0. 00000910,-0.00120511,0.00146061,0.00278180,0.00005706,0.00008154,-0.00 000407,-0.00018997,0.00060768,-0.00082582,0.00031664,-0.00029159,0.000 17454,-0.13882235,0.09435360,-0.09589742,0.01298284,-0.01190005,0.0106 7053,0.14559498,-0.00082047,0.00079884,0.00039318,0.00009448,-0.000075 09,0.00000910,-0.00021271,-0.00032624,-0.00069611,0.00000766,0.0003166 4,-0.00008154,-0.00090788,0.00050563,0.00001654,0.00017353,0.00038657, -0.00021271,-0.00017454,-0.00015248,-0.00000407,-0.00009448,0.00004667 ,0.00000786,0.00146061,-0.00120511,-0.00278180,-0.00029159,0.00031664, -0.00017454,0.00060768,-0.00018997,0.00082582,0.00008154,0.00005706,0. 00000407,0.09435360,-0.13882235,0.09589742,0.01067053,-0.00955554,0.00 824333,-0.10172702,0.14559498,-0.00067864,0.00103893,0.00051718,0.0000 0786,0.00000910,-0.00000648,-0.00017353,-0.00032289,-0.00032624,0.0001 6276,0.00029159,0.00005706,-0.00103893,0.00067864,0.00051718,0.0003228 9,0.00017353,-0.00032624,-0.00029159,-0.00016276,0.00005706,-0.0000091 0,-0.00000786,-0.00000648,0.00251277,-0.00251277,-0.00365968,-0.000162 76,0.00000766,-0.00015248,0.00082582,-0.00082582,0.00126722,-0.0000076 6,0.00016276,-0.00015248,-0.09125759,0.09125759,-0.13420633,-0.0119000 5,0.00920545,-0.00955554,0.09975529,-0.09975529,0.14486432,-0.00365968 ,0.00251277,0.00251277,-0.00015248,-0.00000766,-0.00016276,-0.00015248 ,-0.00016276,-0.00000766,0.00126722,0.00082582,0.00082582,0.00051718,- 0.00067864,-0.00103893,-0.00000648,0.00000786,-0.00000910,0.00005706,0 .00016276,-0.00029159,-0.00032624,-0.00017353,0.00032289,0.00051718,-0 .00103893,-0.00067864,-0.00000648,-0.00000910,0.00000786,0.00005706,-0 .00029159,0.00016276,-0.00032624,0.00032289,-0.00017353,-0.13420633,-0 .09125759,-0.09125759,-0.00955554,-0.00920545,-0.01190005,-0.00955554, -0.01190005,-0.00920545,0.14486432,0.00278180,-0.00120511,-0.00146061, 0.00017454,0.00031664,0.00029159,-0.00000407,0.00005706,-0.00008154,-0 .00082582,-0.00018997,-0.00060768,-0.00001654,0.00050563,0.00090788,-0 .00000786,0.00004667,0.00009448,0.00000407,-0.00015248,0.00017454,0.00 021271,0.00038657,-0.00017353,-0.00039318,0.00079884,0.00082047,-0.000 00910,-0.00007509,-0.00009448,0.00008154,0.00031664,-0.00000766,0.0006 9611,-0.00032624,0.00021271,-0.09589742,-0.13882235,-0.09435360,-0.008 24333,-0.00955554,-0.01067053,0.01067053,0.01298284,0.01190005,0.09975 529,0.14559498,0.00278180,-0.00146061,-0.00120511,-0.00000407,-0.00008 154,0.00005706,0.00017454,0.00029159,0.00031664,-0.00082582,-0.0006076 8,-0.00018997,-0.00039318,0.00082047,0.00079884,-0.00000910,-0.0000944 8,-0.00007509,0.00008154,-0.00000766,0.00031664,0.00069611,0.00021271, -0.00032624,-0.00001654,0.00090788,0.00050563,-0.00000786,0.00009448,0 .00004667,0.00000407,0.00017454,-0.00015248,0.00021271,-0.00017353,0.0 0038657,-0.09589742,-0.09435360,-0.13882235,0.01067053,0.01190005,0.01 298284,-0.00824333,-0.01067053,-0.00955554,0.09975529,0.10172702,0.145 59498,-0.09449917,-0.03390297,-0.03390297,-0.01067909,-0.00867910,-0.0 1113790,-0.01067909,-0.01113790,-0.00867910,0.01066747,0.00897928,0.00 897928,-0.09449917,-0.03390297,0.03390297,0.01066747,0.00897928,-0.008 97928,-0.01067909,-0.01113790,0.00867910,-0.01067909,-0.00867910,0.011 13790,-0.09449917,0.03390297,-0.03390297,0.01066747,-0.00897928,0.0089 7928,-0.01067909,0.00867910,-0.01113790,-0.01067909,0.01113790,-0.0086 7910,-0.09449917,0.03390297,0.03390297,-0.01067909,0.01113790,0.008679 10,-0.01067909,0.00867910,0.01113790,0.01066747,-0.00897928,-0.0089792 8,0.42075952,-0.03390297,-0.09449917,-0.03390297,-0.00867910,-0.010679 09,-0.01113790,0.00897928,0.01066747,0.00897928,-0.01113790,-0.0106790 9,-0.00867910,-0.03390297,-0.09449917,0.03390297,-0.01113790,-0.010679 09,0.00867910,0.00897928,0.01066747,-0.00897928,-0.00867910,-0.0106790 9,0.01113790,0.03390297,-0.09449917,0.03390297,0.01113790,-0.01067909, 0.00867910,0.00867910,-0.01067909,0.01113790,-0.00897928,0.01066747,-0 .00897928,0.03390297,-0.09449917,-0.03390297,-0.00897928,0.01066747,0. 00897928,0.00867910,-0.01067909,-0.01113790,0.01113790,-0.01067909,-0. 00867910,0.,0.42075952,-0.03390297,-0.03390297,-0.09449917,0.00897928, 0.00897928,0.01066747,-0.00867910,-0.01113790,-0.01067909,-0.01113790, -0.00867910,-0.01067909,0.03390297,0.03390297,-0.09449917,0.01113790,0 .00867910,-0.01067909,0.00867910,0.01113790,-0.01067909,-0.00897928,-0 .00897928,0.01066747,-0.03390297,0.03390297,-0.09449917,-0.01113790,0. 00867910,-0.01067909,0.00897928,-0.00897928,0.01066747,-0.00867910,0.0 1113790,-0.01067909,0.03390297,-0.03390297,-0.09449917,0.00867910,-0.0 1113790,-0.01067909,-0.00897928,0.00897928,0.01066747,0.01113790,-0.00 867910,-0.01067909,0.,0.,0.42075952||-0.00002779,-0.00002779,-0.000027 79,-0.00000481,-0.00000481,-0.00000065,-0.00000481,-0.00000065,-0.0000 0481,-0.00000065,-0.00000481,-0.00000481,0.00002779,0.00002779,-0.0000 2779,0.00000065,0.00000481,-0.00000481,0.00000481,0.00000065,-0.000004 81,0.00000481,0.00000481,-0.00000065,0.00002779,-0.00002779,0.00002779 ,0.00000065,-0.00000481,0.00000481,0.00000481,-0.00000481,0.00000065,0 .00000481,-0.00000065,0.00000481,-0.00002779,0.00002779,0.00002779,-0. 00000481,0.00000065,0.00000481,-0.00000481,0.00000481,0.00000065,-0.00 000065,0.00000481,0.00000481,0.,0.,0.|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 10:48:24 2015.