Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4260. 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\jg2710\3rd year\Y3C\Week 2\Benzene\jg2710_benzene_opt_freq .chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5,140=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; ----------------------- jg2710_benzene_opt_freq ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.39619 0. C 1.20913 0.69809 0. C 1.20913 -0.69809 0. C 0. -1.39619 0. C -1.20913 -0.69809 0. C -1.20913 0.69809 0. H 0. 2.48225 0. H 2.14969 1.24113 0. H 2.14969 -1.24113 0. H 0. -2.48225 0. H -2.14969 -1.24113 0. H -2.14969 1.24113 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396188 0.000000 2 6 0 1.209134 0.698094 0.000000 3 6 0 1.209134 -0.698094 0.000000 4 6 0 0.000000 -1.396188 0.000000 5 6 0 -1.209134 -0.698094 0.000000 6 6 0 -1.209134 0.698094 0.000000 7 1 0 0.000000 2.482250 0.000000 8 1 0 2.149692 1.241125 0.000000 9 1 0 2.149692 -1.241125 0.000000 10 1 0 0.000000 -2.482250 0.000000 11 1 0 -2.149692 -1.241125 0.000000 12 1 0 -2.149692 1.241125 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396188 0.000000 3 C 2.418268 1.396188 0.000000 4 C 2.792376 2.418268 1.396188 0.000000 5 C 2.418268 2.792376 2.418268 1.396188 0.000000 6 C 1.396188 2.418268 2.792376 2.418268 1.396188 7 H 1.086062 2.155277 3.402439 3.878438 3.402439 8 H 2.155277 1.086063 2.155277 3.402440 3.878438 9 H 3.402440 2.155277 1.086063 2.155277 3.402440 10 H 3.878438 3.402439 2.155277 1.086062 2.155277 11 H 3.402440 3.878438 3.402440 2.155277 1.086063 12 H 2.155277 3.402440 3.878438 3.402440 2.155277 6 7 8 9 10 6 C 0.000000 7 H 2.155277 0.000000 8 H 3.402440 2.482250 0.000000 9 H 3.878438 4.299383 2.482250 0.000000 10 H 3.402439 4.964500 4.299383 2.482250 0.000000 11 H 2.155277 4.299383 4.964501 4.299384 2.482250 12 H 1.086063 2.482250 4.299384 4.964501 4.299383 11 12 11 H 0.000000 12 H 2.482250 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396188 0.000000 2 6 0 1.209134 0.698094 0.000000 3 6 0 1.209134 -0.698094 0.000000 4 6 0 0.000000 -1.396188 0.000000 5 6 0 -1.209134 -0.698094 0.000000 6 6 0 -1.209134 0.698094 0.000000 7 1 0 0.000000 2.482250 0.000000 8 1 0 2.149692 1.241125 0.000000 9 1 0 2.149692 -1.241125 0.000000 10 1 0 0.000000 -2.482250 0.000000 11 1 0 -2.149692 -1.241125 0.000000 12 1 0 -2.149692 1.241125 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908454 5.6908454 2.8454227 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 26 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 26 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2664065358 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 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= 120 RedAO= T EigKep= 4.39D-04 NBF= 26 19 6 9 6 9 26 19 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 6 9 6 9 26 19 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2G) (A2U) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B2U) (A1G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=29961214. 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) = -232.258213870 A.U. after 11 cycles NFock= 11 Conv=0.41D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10775005D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=29902410. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.31D-14 1.11D-08 XBig12= 8.68D+01 5.70D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.31D-14 1.11D-08 XBig12= 3.13D+01 1.97D+00. 9 vectors produced by pass 2 Test12= 2.31D-14 1.11D-08 XBig12= 1.60D+00 3.19D-01. 9 vectors produced by pass 3 Test12= 2.31D-14 1.11D-08 XBig12= 2.93D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 2.31D-14 1.11D-08 XBig12= 2.52D-04 4.67D-03. 9 vectors produced by pass 5 Test12= 2.31D-14 1.11D-08 XBig12= 1.78D-06 3.69D-04. 8 vectors produced by pass 6 Test12= 2.31D-14 1.11D-08 XBig12= 8.05D-09 2.13D-05. 5 vectors produced by pass 7 Test12= 2.31D-14 1.11D-08 XBig12= 4.00D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 2.31D-14 1.11D-08 XBig12= 3.44D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 54.98 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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41657 -0.35999 -0.33961 -0.33961 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09117 0.14516 0.14516 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18187 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30073 0.31821 0.31821 0.46726 0.52697 Alpha virt. eigenvalues -- 0.54834 0.55038 0.56116 0.59184 0.60125 Alpha virt. eigenvalues -- 0.60125 0.60154 0.60154 0.62468 0.62468 Alpha virt. eigenvalues -- 0.66713 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84428 0.84428 0.92464 0.93701 Alpha virt. eigenvalues -- 0.93701 0.95846 1.07892 1.07892 1.12965 Alpha virt. eigenvalues -- 1.12965 1.20180 1.26174 1.30038 1.40667 Alpha virt. eigenvalues -- 1.40667 1.42838 1.42838 1.43163 1.43163 Alpha virt. eigenvalues -- 1.75003 1.75785 1.81488 1.88214 1.92377 Alpha virt. eigenvalues -- 1.92377 1.96915 1.96915 1.97804 1.97804 Alpha virt. eigenvalues -- 2.02384 2.07420 2.07420 2.29655 2.29655 Alpha virt. eigenvalues -- 2.35670 2.35670 2.36699 2.41104 2.41496 Alpha virt. eigenvalues -- 2.41496 2.44332 2.44332 2.49464 2.49464 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60038 2.60038 2.65790 Alpha virt. eigenvalues -- 2.77197 2.81151 2.81151 3.04932 3.04932 Alpha virt. eigenvalues -- 3.19266 3.23528 3.24816 3.24816 3.39480 Alpha virt. eigenvalues -- 3.50926 3.50926 3.95294 4.13048 4.16188 Alpha virt. eigenvalues -- 4.16188 4.43906 4.43906 4.83094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803166 0.549533 -0.035801 -0.040524 -0.035801 0.549533 2 C 0.549533 4.803166 0.549533 -0.035801 -0.040524 -0.035801 3 C -0.035801 0.549533 4.803166 0.549533 -0.035801 -0.040524 4 C -0.040524 -0.035801 0.549533 4.803166 0.549533 -0.035801 5 C -0.035801 -0.040524 -0.035801 0.549533 4.803166 0.549533 6 C 0.549533 -0.035801 -0.040524 -0.035801 0.549533 4.803166 7 H 0.368561 -0.042252 0.004829 0.000601 0.004829 -0.042252 8 H -0.042252 0.368561 -0.042252 0.004829 0.000601 0.004829 9 H 0.004829 -0.042252 0.368561 -0.042252 0.004829 0.000601 10 H 0.000601 0.004829 -0.042252 0.368561 -0.042252 0.004829 11 H 0.004829 0.000601 0.004829 -0.042252 0.368561 -0.042252 12 H -0.042252 0.004829 0.000601 0.004829 -0.042252 0.368561 7 8 9 10 11 12 1 C 0.368561 -0.042252 0.004829 0.000601 0.004829 -0.042252 2 C -0.042252 0.368561 -0.042252 0.004829 0.000601 0.004829 3 C 0.004829 -0.042252 0.368561 -0.042252 0.004829 0.000601 4 C 0.000601 0.004829 -0.042252 0.368561 -0.042252 0.004829 5 C 0.004829 0.000601 0.004829 -0.042252 0.368561 -0.042252 6 C -0.042252 0.004829 0.000601 0.004829 -0.042252 0.368561 7 H 0.634536 -0.006455 -0.000189 0.000015 -0.000189 -0.006455 8 H -0.006455 0.634536 -0.006455 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006455 0.634536 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634536 -0.006455 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006455 0.634536 -0.006455 12 H -0.006455 -0.000189 0.000015 -0.000189 -0.006455 0.634536 Mulliken charges: 1 1 C -0.084421 2 C -0.084421 3 C -0.084421 4 C -0.084421 5 C -0.084421 6 C -0.084421 7 H 0.084421 8 H 0.084421 9 H 0.084421 10 H 0.084421 11 H 0.084421 12 H 0.084421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 APT charges: 1 1 C -0.015258 2 C -0.015251 3 C -0.015251 4 C -0.015258 5 C -0.015251 6 C -0.015251 7 H 0.015249 8 H 0.015249 9 H 0.015249 10 H 0.015249 11 H 0.015249 12 H 0.015249 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000009 2 C -0.000002 3 C -0.000002 4 C -0.000009 5 C -0.000002 6 C -0.000002 Electronic spatial extent (au): = 458.0694 Charge= 0.0000 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= -31.4726 YY= -31.4726 ZZ= -38.5313 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3529 YY= 2.3529 ZZ= -4.7058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6740 YYYY= -270.6740 ZZZZ= -39.8988 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2247 XXZZ= -60.4090 YYZZ= -60.4090 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032664065358D+02 E-N=-9.439044682310D+02 KE= 2.299467492605D+02 Symmetry AG KE= 7.407555267869D+01 Symmetry B1G KE= 3.748033900215D+01 Symmetry B2G KE= 2.235152538883D+00 Symmetry B3G KE= 2.235152538883D+00 Symmetry AU KE= 6.761731085318D-17 Symmetry B1U KE= 1.864572042243D+00 Symmetry B2U KE= 7.177697276553D+01 Symmetry B3U KE= 4.027900769414D+01 Exact polarizability: 71.764 0.000 71.764 0.000 0.000 21.423 Approx polarizability: 119.404 0.000 119.404 0.000 0.000 32.010 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 --- -4.6046 -4.6046 -0.0087 -0.0040 -0.0040 9.6590 Low frequencies --- 413.9386 413.9386 621.1428 Diagonal vibrational polarizability: 0.2793198 0.2793428 4.1697432 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 E2U E2U E2G Frequencies -- 413.9386 413.9386 621.1428 Red. masses -- 2.9351 2.9351 6.0712 Frc consts -- 0.2963 0.2963 1.3801 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 0.24 0.00 0.00 0.03 0.07 -0.32 0.00 2 6 0.00 0.00 -0.15 0.00 0.00 0.19 0.31 0.08 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.22 0.09 0.13 0.00 4 6 0.00 0.00 0.24 0.00 0.00 0.03 -0.07 0.32 0.00 5 6 0.00 0.00 -0.15 0.00 0.00 0.19 -0.31 -0.08 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 -0.22 -0.09 -0.13 0.00 7 1 0.00 0.00 0.52 0.00 0.00 0.07 -0.11 -0.32 0.00 8 1 0.00 0.00 -0.32 0.00 0.00 0.42 0.21 0.26 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 -0.10 -0.20 0.00 10 1 0.00 0.00 0.52 0.00 0.00 0.07 0.11 0.32 0.00 11 1 0.00 0.00 -0.32 0.00 0.00 0.42 -0.21 -0.26 0.00 12 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.10 0.20 0.00 4 5 6 E2G A2U B2G Frequencies -- 621.1428 692.2144 718.0944 Red. masses -- 6.0712 1.0848 3.8621 Frc consts -- 1.3801 0.3063 1.1734 IR Inten -- 0.0000 74.2433 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.17 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.10 0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.31 0.18 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.14 -0.17 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.10 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.31 -0.18 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.20 0.17 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.26 -0.07 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.31 0.17 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.20 -0.17 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.26 0.07 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.31 -0.17 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 863.5884 863.5884 973.2526 Red. masses -- 1.2476 1.2476 1.3608 Frc consts -- 0.5482 0.5482 0.7594 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 0.01 0.00 0.00 -0.08 0.00 0.00 0.01 2 6 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.09 3 6 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.08 4 6 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.01 5 6 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.09 6 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.08 7 1 0.00 0.00 -0.05 0.00 0.00 0.57 0.00 0.00 -0.06 8 1 0.00 0.00 -0.52 0.00 0.00 0.24 0.00 0.00 0.52 9 1 0.00 0.00 -0.47 0.00 0.00 -0.33 0.00 0.00 -0.46 10 1 0.00 0.00 0.05 0.00 0.00 -0.57 0.00 0.00 -0.06 11 1 0.00 0.00 0.52 0.00 0.00 -0.24 0.00 0.00 0.52 12 1 0.00 0.00 0.47 0.00 0.00 0.33 0.00 0.00 -0.46 10 11 12 E2U B2G B1U Frequencies -- 973.2526 1011.9387 1017.9860 Red. masses -- 1.3608 1.2245 6.5557 Frc consts -- 0.7594 0.7388 4.0027 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 -0.10 0.00 0.00 -0.06 0.00 0.29 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.06 -0.25 -0.15 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.06 0.25 -0.15 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.29 0.00 5 6 0.00 0.00 0.04 0.00 0.00 -0.06 -0.25 -0.15 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.06 0.25 -0.15 0.00 7 1 0.00 0.00 0.56 0.00 0.00 0.40 0.00 0.29 0.00 8 1 0.00 0.00 -0.23 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.34 0.00 0.00 0.40 0.25 -0.14 0.00 10 1 0.00 0.00 0.56 0.00 0.00 -0.40 0.00 0.29 0.00 11 1 0.00 0.00 -0.23 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.34 0.00 0.00 -0.40 0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.9553 1066.7076 1066.7076 Red. masses -- 6.0153 1.6847 1.6847 Frc consts -- 3.6870 1.1294 1.1294 IR Inten -- 0.0000 3.3871 3.3871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.06 -0.08 0.00 0.06 -0.08 0.00 2 6 0.24 0.14 0.00 -0.01 0.08 0.00 -0.11 -0.04 0.00 3 6 0.24 -0.14 0.00 0.11 -0.04 0.00 0.01 0.08 0.00 4 6 0.00 -0.28 0.00 -0.06 -0.08 0.00 0.06 -0.08 0.00 5 6 -0.24 -0.14 0.00 -0.01 0.08 0.00 -0.11 -0.04 0.00 6 6 -0.24 0.14 0.00 0.11 -0.04 0.00 0.01 0.08 0.00 7 1 0.00 0.30 0.00 -0.39 -0.09 0.00 0.38 -0.09 0.00 8 1 0.26 0.15 0.00 -0.23 0.47 0.00 -0.18 0.07 0.00 9 1 0.26 -0.15 0.00 0.17 0.05 0.00 0.24 0.47 0.00 10 1 0.00 -0.30 0.00 -0.39 -0.09 0.00 0.38 -0.09 0.00 11 1 -0.26 -0.15 0.00 -0.23 0.47 0.00 -0.18 0.07 0.00 12 1 -0.26 0.15 0.00 0.17 0.05 0.00 0.24 0.47 0.00 16 17 18 B2U E2G E2G Frequencies -- 1179.4543 1202.4384 1202.4384 Red. masses -- 1.0794 1.1341 1.1341 Frc consts -- 0.8847 0.9661 0.9661 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 2 6 -0.02 0.03 0.00 -0.02 0.05 0.00 0.02 -0.03 0.00 3 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.03 0.05 0.00 4 6 0.03 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 5 6 -0.02 0.03 0.00 0.02 -0.05 0.00 -0.02 0.03 0.00 6 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 7 1 0.41 0.00 0.00 0.51 0.00 0.00 0.27 0.00 0.00 8 1 -0.20 0.35 0.00 -0.24 0.42 0.00 0.16 -0.27 0.00 9 1 -0.20 -0.35 0.00 0.01 0.02 0.00 0.29 0.50 0.00 10 1 0.41 0.00 0.00 -0.51 0.00 0.00 -0.27 0.00 0.00 11 1 -0.20 0.35 0.00 0.24 -0.42 0.00 -0.16 0.27 0.00 12 1 -0.20 -0.35 0.00 -0.01 -0.02 0.00 -0.29 -0.50 0.00 19 20 21 B2U A2G E1U Frequencies -- 1356.1661 1380.5986 1524.7098 Red. masses -- 6.7074 1.2476 2.0375 Frc consts -- 7.2683 1.4010 2.7907 IR Inten -- 0.0000 0.0000 6.6361 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.03 -0.10 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 -0.03 0.11 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.03 -0.10 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 -0.03 0.11 0.00 7 1 -0.28 0.00 0.00 0.40 0.00 0.00 -0.54 0.00 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 -0.22 0.18 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 -0.22 -0.19 0.00 10 1 -0.28 0.00 0.00 -0.40 0.00 0.00 -0.54 0.00 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 -0.22 0.18 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 -0.22 -0.19 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.7098 1653.2715 1653.2715 Red. masses -- 2.0375 5.4001 5.4001 Frc consts -- 2.7907 8.6965 8.6965 IR Inten -- 6.6364 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.10 0.14 0.00 0.32 -0.05 0.00 2 6 -0.11 0.09 0.00 0.02 -0.25 0.00 -0.21 0.16 0.00 3 6 0.11 0.09 0.00 0.13 0.30 0.00 0.16 -0.01 0.00 4 6 0.00 -0.09 0.00 -0.10 -0.14 0.00 -0.32 0.05 0.00 5 6 -0.11 0.09 0.00 -0.02 0.25 0.00 0.21 -0.16 0.00 6 6 0.11 0.09 0.00 -0.13 -0.30 0.00 -0.16 0.01 0.00 7 1 0.00 -0.12 0.00 -0.13 0.16 0.00 -0.39 -0.05 0.00 8 1 0.18 -0.43 0.00 -0.25 0.18 0.00 0.06 -0.32 0.00 9 1 -0.18 -0.43 0.00 -0.23 -0.33 0.00 0.10 -0.16 0.00 10 1 0.00 -0.12 0.00 0.13 -0.16 0.00 0.39 0.05 0.00 11 1 0.18 -0.43 0.00 0.25 -0.18 0.00 -0.06 0.32 0.00 12 1 -0.18 -0.43 0.00 0.23 0.33 0.00 -0.10 0.16 0.00 25 26 27 B1U E2G E2G Frequencies -- 3175.2899 3184.8532 3184.8532 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4358 6.4997 6.4997 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 2 6 0.03 0.02 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 3 6 -0.03 0.02 0.00 0.01 0.00 0.00 0.04 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 5 6 0.03 0.02 0.00 0.04 0.02 0.00 0.02 0.01 0.00 6 6 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.41 0.00 0.00 -0.44 0.00 0.00 0.37 0.00 8 1 -0.35 -0.20 0.00 0.47 0.27 0.00 0.17 0.09 0.00 9 1 0.35 -0.20 0.00 -0.09 0.05 0.00 -0.49 0.28 0.00 10 1 0.00 0.41 0.00 0.00 0.44 0.00 0.00 -0.37 0.00 11 1 -0.35 -0.20 0.00 -0.47 -0.27 0.00 -0.17 -0.09 0.00 12 1 0.35 -0.20 0.00 0.09 -0.05 0.00 0.49 -0.28 0.00 28 29 30 E1U E1U A1G Frequencies -- 3200.5211 3200.5211 3211.1078 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6103 6.6103 6.6810 IR Inten -- 46.5906 46.5914 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 2 6 0.04 0.02 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 3 6 0.01 -0.01 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 4 6 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 5 6 0.04 0.02 0.00 0.01 0.01 0.00 0.03 0.02 0.00 6 6 0.01 -0.01 0.00 0.04 -0.02 0.00 0.03 -0.02 0.00 7 1 0.00 -0.44 0.00 0.00 0.38 0.00 0.00 0.41 0.00 8 1 -0.47 -0.27 0.00 -0.16 -0.10 0.00 0.35 0.20 0.00 9 1 -0.09 0.06 0.00 -0.49 0.28 0.00 0.35 -0.20 0.00 10 1 0.00 -0.44 0.00 0.00 0.38 0.00 0.00 -0.41 0.00 11 1 -0.47 -0.27 0.00 -0.16 -0.10 0.00 -0.35 -0.20 0.00 12 1 -0.09 0.06 0.00 -0.49 0.28 0.00 -0.35 0.20 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.13060 317.13060 634.26120 X 0.99305 0.11771 0.00000 Y -0.11771 0.99305 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27312 0.27312 0.13656 Rotational constants (GHZ): 5.69085 5.69085 2.84542 Zero-point vibrational energy 264205.2 (Joules/Mol) 63.14655 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.56 595.56 893.68 893.68 995.94 (Kelvin) 1033.18 1242.51 1242.51 1400.29 1400.29 1455.95 1464.65 1467.49 1534.75 1534.75 1696.97 1730.04 1730.04 1951.22 1986.37 2193.71 2193.71 2378.69 2378.69 4568.53 4582.29 4582.29 4604.83 4604.83 4620.06 Zero-point correction= 0.100630 (Hartree/Particle) Thermal correction to Energy= 0.105022 Thermal correction to Enthalpy= 0.105966 Thermal correction to Gibbs Free Energy= 0.075513 Sum of electronic and zero-point Energies= -232.157583 Sum of electronic and thermal Energies= -232.153192 Sum of electronic and thermal Enthalpies= -232.152247 Sum of electronic and thermal Free Energies= -232.182700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.902 17.157 64.094 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.721 Vibrational 64.125 11.195 4.394 Vibration 1 0.778 1.440 0.913 Vibration 2 0.778 1.440 0.913 Q Log10(Q) Ln(Q) Total Bot 0.184634D-34 -34.733688 -79.977272 Total V=0 0.357272D+12 11.552999 26.601762 Vib (Bot) 0.904244D-46 -46.043714 -106.019570 Vib (Bot) 1 0.426149D+00 -0.370439 -0.852967 Vib (Bot) 2 0.426149D+00 -0.370439 -0.852967 Vib (V=0) 0.174973D+01 0.242972 0.559464 Vib (V=0) 1 0.115696D+01 0.063320 0.145800 Vib (V=0) 2 0.115696D+01 0.063320 0.145800 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753420D+04 3.877037 8.927209 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000058064 0.000000000 2 6 -0.000050285 -0.000029032 0.000000000 3 6 -0.000050285 0.000029032 0.000000000 4 6 0.000000000 0.000058064 0.000000000 5 6 0.000050285 0.000029032 0.000000000 6 6 0.000050285 -0.000029032 0.000000000 7 1 0.000000000 0.000198731 0.000000000 8 1 0.000172106 0.000099366 0.000000000 9 1 0.000172106 -0.000099366 0.000000000 10 1 0.000000000 -0.000198731 0.000000000 11 1 -0.000172106 -0.000099366 0.000000000 12 1 -0.000172106 0.000099366 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198731 RMS 0.000084524 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 DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 36 NE2= 7414654 trying DSYEV. Eigenvalues --- 0.01475 0.01475 0.02866 0.03248 0.05069 Eigenvalues --- 0.05069 0.05399 0.06389 0.06389 0.07739 Eigenvalues --- 0.07739 0.10402 0.10402 0.17888 0.19020 Eigenvalues --- 0.19058 0.19058 0.19746 0.28161 0.39441 Eigenvalues --- 0.39441 0.68110 0.68110 0.82080 0.95147 Eigenvalues --- 1.03860 1.11392 1.11392 1.29178 1.29178 Angle between quadratic step and forces= 34.35 degrees. ClnCor: largest displacement from symmetrization is 7.47D-13 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 11. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.63841 -0.00006 0.00000 0.00026 0.00026 2.63868 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.28493 -0.00005 0.00000 0.00023 0.00023 2.28516 Y2 1.31921 -0.00003 0.00000 0.00013 0.00013 1.31934 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.28493 -0.00005 0.00000 0.00023 0.00023 2.28516 Y3 -1.31921 0.00003 0.00000 -0.00013 -0.00013 -1.31934 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.63841 0.00006 0.00000 -0.00026 -0.00026 -2.63868 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.28493 0.00005 0.00000 -0.00023 -0.00023 -2.28516 Y5 -1.31921 0.00003 0.00000 -0.00013 -0.00013 -1.31934 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.28493 0.00005 0.00000 -0.00023 -0.00023 -2.28516 Y6 1.31921 -0.00003 0.00000 0.00013 0.00013 1.31934 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.69077 0.00020 0.00000 0.00081 0.00081 4.69158 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.06233 0.00017 0.00000 0.00070 0.00070 4.06303 Y8 2.34539 0.00010 0.00000 0.00040 0.00040 2.34579 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 4.06233 0.00017 0.00000 0.00070 0.00070 4.06303 Y9 -2.34539 -0.00010 0.00000 -0.00040 -0.00040 -2.34579 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.69077 -0.00020 0.00000 -0.00081 -0.00081 -4.69158 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.06233 -0.00017 0.00000 -0.00070 -0.00070 -4.06303 Y11 -2.34539 -0.00010 0.00000 -0.00040 -0.00040 -2.34579 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.06233 -0.00017 0.00000 -0.00070 -0.00070 -4.06303 Y12 2.34539 0.00010 0.00000 0.00040 0.00040 2.34579 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-4.349367D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-147|Freq|RB3LYP|6-31G(d,p)|C6H6|JG2710|18-N ov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||jg2710_benzene_o pt_freq||0,1|C,-0.0000001382,1.396188,0.|C,1.2091342073,0.6980941197,0 .|C,1.2091343456,-0.6980938803,0.|C,0.0000001382,-1.396188,0.|C,-1.209 1342073,-0.6980941197,0.|C,-1.2091343456,0.6980938803,0.|H,-0.00000024 58,2.48225,0.|H,2.1496914357,1.2411252128,0.|H,2.1496916814,-1.2411247 872,0.|H,0.0000002458,-2.48225,0.|H,-2.1496914357,-1.2411252128,0.|H,- 2.1496916814,1.2411247872,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF= -232.2582139|RMSD=4.056e-010|RMSF=8.452e-005|ZeroPoint=0.1006304|Therm al=0.1050223|Dipole=0.,0.,0.|DipoleDeriv=-0.0675084,0.,0.,0.,0.1303656 ,0.,0.,0.,-0.108632,0.080914,0.0856898,0.,0.0856999,-0.0180319,0.,0.,0 .,-0.108635,0.080914,-0.0856898,0.,-0.0856999,-0.018032,0.,0.,0.,-0.10 8635,-0.0675084,0.,0.,0.,0.1303656,0.,0.,0.,-0.108632,0.080914,0.08568 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873,0.,0.00017211,0.00009937,0.,0.00017211,-0.00009937,0.|||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 12:47:05 2013.