Entering Link 1 = C:\G09W\l1.exe PID= 440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %chk=H:\Labs\3rdyearlab\benzene_freq1.chk ----------------------------------------------------------------- # 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=-5/1,2,3; 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; ------------ benzene freq ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.53999 1.2877 0. C 0.84519 1.1115 0. C 1.38519 -0.1762 0. C 0.53999 -1.2877 0. C -0.84519 -1.1115 0. C -1.38519 0.1762 0. H -0.9601 2.28953 0. H 1.50274 1.97624 0. H 2.46285 -0.31329 0. H 0.9601 -2.28953 0. H -1.50274 -1.97624 0. H -2.46285 0.31329 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 -0.539994 1.287700 0.000000 2 6 0 0.845187 1.111498 -0.000001 3 6 0 1.385185 -0.176203 0.000000 4 6 0 0.539994 -1.287700 0.000000 5 6 0 -0.845187 -1.111498 0.000000 6 6 0 -1.385185 0.176202 0.000001 7 1 0 -0.960101 2.289529 0.000000 8 1 0 1.502737 1.976239 -0.000001 9 1 0 2.462848 -0.313291 0.000000 10 1 0 0.960100 -2.289530 0.000000 11 1 0 -1.502737 -1.976239 0.000000 12 1 0 -2.462848 0.313292 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396343 0.000000 3 C 2.418538 1.396342 0.000000 4 C 2.792680 2.418531 1.396343 0.000000 5 C 2.418531 2.792682 2.418540 1.396343 0.000000 6 C 1.396344 2.418540 2.792694 2.418537 1.396341 7 H 1.086348 2.155649 3.402969 3.879027 3.402968 8 H 2.155652 1.086347 2.155650 3.402965 3.879029 9 H 3.402974 2.155656 1.086347 2.155653 3.402974 10 H 3.879028 3.402969 2.155655 1.086348 2.155649 11 H 3.402965 3.879029 3.402973 2.155652 1.086347 12 H 2.155653 3.402973 3.879042 3.402975 2.155656 6 7 8 9 10 6 C 0.000000 7 H 2.155655 0.000000 8 H 3.402973 2.482684 0.000000 9 H 3.879041 4.300146 2.482692 0.000000 10 H 3.402969 4.965375 4.300144 2.482695 0.000000 11 H 2.155649 4.300143 4.965376 4.300147 2.482683 12 H 1.086348 2.482692 4.300146 4.965389 4.300146 11 12 11 H 0.000000 12 H 2.482693 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527241 1.292974 0.000000 2 6 0 -0.856131 1.103090 0.000001 3 6 0 -1.383376 -0.189885 0.000000 4 6 0 -0.527241 -1.292974 0.000000 5 6 0 0.856131 -1.103090 0.000000 6 6 0 1.383376 0.189884 -0.000001 7 1 0 0.937426 2.298906 0.000000 8 1 0 -1.522196 1.961290 0.000001 9 1 0 -2.459631 -0.337617 0.000000 10 1 0 -0.937425 -2.298907 0.000000 11 1 0 1.522196 -1.961290 0.000000 12 1 0 2.459631 0.337618 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894467 5.6894054 2.8447130 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2392353268 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27633778. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258202969 A.U. after 10 cycles Convg = 0.6862D-08 -V/T = 2.0101 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 0.10766790D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=27182128. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.69D+01 5.70D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 1.02D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.07D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.27D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 5.79D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.13D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.17D-15 1.89D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 55.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18719 -10.18719 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41652 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00263 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16182 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52701 Alpha virt. eigenvalues -- 0.54814 0.55036 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95831 1.07889 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20164 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42833 1.42834 1.43143 1.43144 Alpha virt. eigenvalues -- 1.74991 1.75774 1.81457 1.88183 1.92334 Alpha virt. eigenvalues -- 1.92335 1.96896 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35628 2.35628 2.36675 2.41072 2.41473 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65759 Alpha virt. eigenvalues -- 2.77144 2.81101 2.81101 3.04870 3.04871 Alpha virt. eigenvalues -- 3.19222 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95207 4.13033 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803314 0.549462 -0.035810 -0.040484 -0.035811 0.549461 2 C 0.549462 4.803312 0.549462 -0.035810 -0.040484 -0.035811 3 C -0.035810 0.549462 4.803311 0.549462 -0.035811 -0.040483 4 C -0.040484 -0.035810 0.549462 4.803314 0.549461 -0.035810 5 C -0.035811 -0.040484 -0.035811 0.549461 4.803312 0.549463 6 C 0.549461 -0.035811 -0.040483 -0.035810 0.549463 4.803311 7 H 0.368527 -0.042223 0.004823 0.000599 0.004823 -0.042223 8 H -0.042223 0.368528 -0.042224 0.004823 0.000599 0.004823 9 H 0.004823 -0.042223 0.368527 -0.042223 0.004823 0.000599 10 H 0.000599 0.004823 -0.042223 0.368527 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042224 12 H -0.042223 0.004823 0.000599 0.004823 -0.042223 0.368527 7 8 9 10 11 12 1 C 0.368527 -0.042223 0.004823 0.000599 0.004823 -0.042223 2 C -0.042223 0.368528 -0.042223 0.004823 0.000599 0.004823 3 C 0.004823 -0.042224 0.368527 -0.042223 0.004823 0.000599 4 C 0.000599 0.004823 -0.042223 0.368527 -0.042223 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042223 6 C -0.042223 0.004823 0.000599 0.004823 -0.042224 0.368527 7 H 0.634473 -0.006446 -0.000189 0.000015 -0.000189 -0.006445 8 H -0.006446 0.634471 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634471 -0.006445 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006445 0.634473 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634471 -0.006446 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006446 0.634471 Mulliken atomic charges: 1 1 C -0.084457 2 C -0.084457 3 C -0.084456 4 C -0.084458 5 C -0.084457 6 C -0.084456 7 H 0.084456 8 H 0.084457 9 H 0.084457 10 H 0.084456 11 H 0.084457 12 H 0.084457 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000002 2 C 0.000000 3 C 0.000002 4 C -0.000002 5 C 0.000000 6 C 0.000001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.015231 2 C -0.015190 3 C -0.015262 4 C -0.015231 5 C -0.015191 6 C -0.015262 7 H 0.015227 8 H 0.015226 9 H 0.015231 10 H 0.015227 11 H 0.015226 12 H 0.015231 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000004 2 C 0.000035 3 C -0.000031 4 C -0.000004 5 C 0.000035 6 C -0.000031 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.1748 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= -31.4727 YY= -31.4728 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3541 ZZ= -4.7082 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= -270.7428 YYYY= -270.7417 ZZZZ= -39.9048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2476 XXZZ= -60.4295 YYZZ= -60.4292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032392353268D+02 E-N=-9.438463140007D+02 KE= 2.299420717848D+02 Exact polarizability: 71.792 0.000 71.793 0.000 0.000 21.426 Approx polarizability: 119.457 0.000 119.457 0.000 0.000 32.013 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.8719 -6.6975 -0.0009 0.0006 0.0011 3.5812 Low frequencies --- 414.5521 414.5937 621.0490 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 A A A Frequencies -- 414.5521 414.5937 621.0490 Red. masses -- 2.9437 2.9443 6.0749 Frc consts -- 0.2981 0.2982 1.3805 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 0.18 0.00 0.00 0.16 -0.15 0.03 0.00 2 6 0.00 0.00 -0.23 0.00 0.00 0.08 -0.15 0.30 0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.24 0.28 0.13 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.16 0.15 -0.03 0.00 5 6 0.00 0.00 -0.23 0.00 0.00 0.08 0.15 -0.30 0.00 6 6 0.00 0.00 0.05 0.00 0.00 -0.24 -0.28 -0.13 0.00 7 1 0.00 0.00 0.39 0.00 0.00 0.35 0.20 -0.11 0.00 8 1 0.00 0.00 -0.50 0.00 0.00 0.16 -0.28 0.20 0.00 9 1 0.00 0.00 0.11 0.00 0.00 -0.51 0.31 -0.09 0.00 10 1 0.00 0.00 0.39 0.00 0.00 0.35 -0.20 0.11 0.00 11 1 0.00 0.00 -0.50 0.00 0.00 0.16 0.28 -0.20 0.00 12 1 0.00 0.00 0.11 0.00 0.00 -0.51 -0.31 0.09 0.00 4 5 6 A A A Frequencies -- 621.0751 694.6143 718.4148 Red. masses -- 6.0747 1.0848 3.8757 Frc consts -- 1.3806 0.3084 1.1785 IR Inten -- 0.0000 74.2437 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.34 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.20 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.22 -0.10 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.12 -0.34 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.20 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.22 0.10 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.15 0.32 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.07 -0.25 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.18 0.21 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.15 -0.32 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.07 0.25 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.18 -0.21 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.1694 865.2668 974.4630 Red. masses -- 1.2476 1.2476 1.3589 Frc consts -- 0.5502 0.5503 0.7603 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 -0.07 0.00 0.00 0.05 0.00 0.00 -0.08 2 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.10 3 6 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.02 4 6 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.08 5 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.10 6 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.02 7 1 0.00 0.00 0.46 0.00 0.00 -0.34 0.00 0.00 0.43 8 1 0.00 0.00 0.53 0.00 0.00 0.22 0.00 0.00 -0.53 9 1 0.00 0.00 0.07 0.00 0.00 0.57 0.00 0.00 0.10 10 1 0.00 0.00 -0.46 0.00 0.00 0.34 0.00 0.00 0.43 11 1 0.00 0.00 -0.53 0.00 0.00 -0.22 0.00 0.00 -0.53 12 1 0.00 0.00 -0.07 0.00 0.00 -0.57 0.00 0.00 0.10 10 11 12 A A A Frequencies -- 974.5694 1013.1523 1017.7979 Red. masses -- 1.3588 1.2232 6.5561 Frc consts -- 0.7604 0.7398 4.0015 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 -0.07 0.00 0.00 -0.06 0.11 0.27 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.06 0.18 -0.23 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.29 -0.04 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.11 0.27 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 -0.06 0.18 -0.23 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.29 -0.04 0.00 7 1 0.00 0.00 0.37 0.00 0.00 0.40 0.11 0.27 0.00 8 1 0.00 0.00 0.19 0.00 0.00 -0.40 0.18 -0.23 0.00 9 1 0.00 0.00 -0.56 0.00 0.00 0.40 -0.28 -0.04 0.00 10 1 0.00 0.00 0.37 0.00 0.00 -0.40 0.11 0.27 0.00 11 1 0.00 0.00 0.19 0.00 0.00 0.40 0.18 -0.23 0.00 12 1 0.00 0.00 -0.56 0.00 0.00 -0.40 -0.28 -0.04 0.00 13 14 15 A A A Frequencies -- 1019.5289 1066.3900 1066.4305 Red. masses -- 6.0146 1.6870 1.6870 Frc consts -- 3.6835 1.1303 1.1304 IR Inten -- 0.0000 3.3904 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.26 0.00 0.00 0.11 0.00 0.09 0.03 0.00 2 6 0.17 -0.22 0.00 -0.06 -0.05 0.00 -0.07 0.09 0.00 3 6 0.27 0.04 0.00 0.11 -0.03 0.00 -0.05 -0.08 0.00 4 6 0.10 0.26 0.00 0.00 0.11 0.00 0.09 0.03 0.00 5 6 -0.17 0.22 0.00 -0.06 -0.05 0.00 -0.07 0.09 0.00 6 6 -0.27 -0.04 0.00 0.11 -0.03 0.00 -0.05 -0.08 0.00 7 1 -0.11 -0.28 0.00 -0.22 0.21 0.00 0.46 -0.12 0.00 8 1 0.18 -0.24 0.00 -0.43 -0.34 0.00 -0.09 0.09 0.00 9 1 0.30 0.04 0.00 0.15 -0.25 0.00 0.00 -0.48 0.00 10 1 0.11 0.28 0.00 -0.22 0.21 0.00 0.46 -0.12 0.00 11 1 -0.18 0.24 0.00 -0.43 -0.34 0.00 -0.09 0.09 0.00 12 1 -0.30 -0.04 0.00 0.15 -0.25 0.00 0.00 -0.48 0.00 16 17 18 A A A Frequencies -- 1179.5900 1202.4489 1202.4729 Red. masses -- 1.0809 1.1345 1.1346 Frc consts -- 0.8861 0.9665 0.9666 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.04 0.02 0.00 0.04 -0.01 0.00 2 6 0.03 0.02 0.00 0.05 0.04 0.00 0.02 0.01 0.00 3 6 0.00 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.06 0.00 4 6 -0.03 0.01 0.00 0.04 -0.02 0.00 -0.04 0.01 0.00 5 6 0.03 0.02 0.00 -0.05 -0.04 0.00 -0.02 -0.01 0.00 6 6 0.00 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.06 0.00 7 1 -0.38 0.15 0.00 -0.38 0.16 0.00 0.37 -0.15 0.00 8 1 0.32 0.25 0.00 0.44 0.34 0.00 0.12 0.09 0.00 9 1 0.06 -0.40 0.00 0.02 -0.14 0.00 0.07 -0.55 0.00 10 1 -0.38 0.15 0.00 0.38 -0.16 0.00 -0.37 0.15 0.00 11 1 0.32 0.25 0.00 -0.44 -0.34 0.00 -0.12 -0.09 0.00 12 1 0.06 -0.40 0.00 -0.02 0.14 0.00 -0.07 0.55 0.00 19 20 21 A A A Frequencies -- 1355.4652 1380.6236 1524.3928 Red. masses -- 6.6485 1.2476 2.0341 Frc consts -- 7.1970 1.4011 2.7850 IR Inten -- 0.0000 0.0000 6.6139 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.11 0.00 -0.06 0.02 0.00 0.06 -0.10 0.00 2 6 -0.23 -0.18 0.00 -0.05 -0.04 0.00 0.11 0.10 0.00 3 6 -0.04 0.29 0.00 0.01 -0.06 0.00 -0.09 0.04 0.00 4 6 0.27 -0.11 0.00 0.06 -0.02 0.00 0.06 -0.10 0.00 5 6 -0.23 -0.18 0.00 0.05 0.04 0.00 0.11 0.10 0.00 6 6 -0.04 0.29 0.00 -0.01 0.06 0.00 -0.09 0.04 0.00 7 1 -0.26 0.11 0.00 0.37 -0.15 0.00 -0.36 0.05 0.00 8 1 0.23 0.17 0.00 0.32 0.25 0.00 -0.43 -0.31 0.00 9 1 0.04 -0.28 0.00 -0.05 0.40 0.00 -0.08 -0.19 0.00 10 1 -0.26 0.11 0.00 -0.37 0.15 0.00 -0.36 0.05 0.00 11 1 0.23 0.17 0.00 -0.32 -0.25 0.00 -0.43 -0.31 0.00 12 1 0.04 -0.28 0.00 0.05 -0.40 0.00 -0.08 -0.19 0.00 22 23 24 A A A Frequencies -- 1524.4195 1652.6134 1652.6482 Red. masses -- 2.0341 5.3864 5.3867 Frc consts -- 2.7850 8.6674 8.6683 IR Inten -- 6.6226 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.00 0.10 0.12 0.00 0.29 -0.15 0.00 2 6 0.08 -0.06 0.00 -0.21 -0.23 0.00 -0.18 0.04 0.00 3 6 0.01 0.14 0.00 0.06 0.27 0.00 0.14 -0.19 0.00 4 6 -0.13 -0.01 0.00 -0.10 -0.12 0.00 -0.29 0.15 0.00 5 6 0.08 -0.06 0.00 0.21 0.23 0.00 0.18 -0.04 0.00 6 6 0.01 0.14 0.00 -0.06 -0.27 0.00 -0.14 0.19 0.00 7 1 0.35 -0.22 0.00 0.00 0.18 0.00 -0.39 0.13 0.00 8 1 -0.01 -0.15 0.00 0.34 0.19 0.00 0.02 0.21 0.00 9 1 0.11 -0.50 0.00 0.15 -0.30 0.00 0.09 0.28 0.00 10 1 0.35 -0.22 0.00 0.00 -0.18 0.00 0.39 -0.13 0.00 11 1 -0.01 -0.15 0.00 -0.34 -0.19 0.00 -0.02 -0.21 0.00 12 1 0.11 -0.50 0.00 -0.15 0.30 0.00 -0.09 -0.28 0.00 25 26 27 A A A Frequencies -- 3171.6056 3181.1440 3181.2079 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4208 6.4845 6.4848 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.03 0.00 2 6 -0.02 0.03 0.00 0.03 -0.04 0.00 0.01 -0.01 0.00 3 6 0.03 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.00 4 6 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.01 0.03 0.00 5 6 -0.02 0.03 0.00 -0.03 0.04 0.00 -0.01 0.01 0.00 6 6 0.03 0.00 0.00 0.01 0.00 0.00 0.05 0.01 0.00 7 1 0.15 0.38 0.00 -0.17 -0.42 0.00 0.14 0.33 0.00 8 1 0.25 -0.32 0.00 -0.33 0.42 0.00 -0.13 0.17 0.00 9 1 -0.40 -0.06 0.00 0.08 0.01 0.00 0.56 0.08 0.00 10 1 0.15 0.38 0.00 0.17 0.42 0.00 -0.14 -0.33 0.00 11 1 0.25 -0.32 0.00 0.33 -0.42 0.00 0.13 -0.17 0.00 12 1 -0.40 -0.06 0.00 -0.08 -0.01 0.00 -0.56 -0.08 0.00 28 29 30 A A A Frequencies -- 3196.8148 3196.8802 3207.4345 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5951 6.5954 6.6658 IR Inten -- 46.6156 46.6002 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.01 0.03 0.00 0.01 0.03 0.00 2 6 -0.03 0.04 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 3 6 -0.01 0.00 0.00 0.05 0.01 0.00 -0.04 -0.01 0.00 4 6 0.02 0.04 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 5 6 -0.03 0.04 0.00 0.01 -0.02 0.00 0.02 -0.03 0.00 6 6 -0.01 0.00 0.00 0.05 0.01 0.00 0.04 0.01 0.00 7 1 -0.17 -0.41 0.00 -0.13 -0.34 0.00 -0.15 -0.38 0.00 8 1 0.33 -0.42 0.00 -0.12 0.16 0.00 0.25 -0.32 0.00 9 1 0.09 0.02 0.00 -0.56 -0.08 0.00 0.40 0.06 0.00 10 1 -0.17 -0.41 0.00 -0.13 -0.34 0.00 0.15 0.38 0.00 11 1 0.33 -0.42 0.00 -0.12 0.16 0.00 -0.25 0.32 0.00 12 1 0.09 0.02 0.00 -0.56 -0.08 0.00 -0.40 -0.06 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 -- 317.20856 317.21086 634.41943 X 1.00000 0.00134 0.00000 Y -0.00134 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27305 0.27305 0.13652 Rotational constants (GHZ): 5.68945 5.68941 2.84471 Zero-point vibrational energy 264116.5 (Joules/Mol) 63.12536 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.45 596.51 893.55 893.59 999.39 (Kelvin) 1033.64 1244.78 1244.92 1402.03 1402.19 1457.70 1464.38 1466.87 1534.30 1534.35 1697.16 1730.05 1730.09 1950.21 1986.41 2193.26 2193.30 2377.74 2377.79 4563.23 4576.95 4577.04 4599.50 4599.59 4614.78 Zero-point correction= 0.100597 (Hartree/Particle) Thermal correction to Energy= 0.104985 Thermal correction to Enthalpy= 0.105929 Thermal correction to Gibbs Free Energy= 0.073135 Sum of electronic and zero-point Energies= -232.157606 Sum of electronic and thermal Energies= -232.153218 Sum of electronic and thermal Enthalpies= -232.152274 Sum of electronic and thermal Free Energies= -232.185068 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.879 17.142 69.022 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.102 11.180 4.383 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.229314D-33 -33.639569 -77.457970 Total V=0 0.428137D+13 12.631583 29.085294 Vib (Bot) 0.935536D-46 -46.028939 -105.985550 Vib (Bot) 1 0.425321D+00 -0.371283 -0.854911 Vib (Bot) 2 0.425265D+00 -0.371340 -0.855042 Vib (V=0) 0.174668D+01 0.242212 0.557714 Vib (V=0) 1 0.115643D+01 0.063119 0.145336 Vib (V=0) 2 0.115639D+01 0.063105 0.145305 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904443D+05 4.956381 11.412489 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000968 -0.000000311 0.000000000 2 6 -0.000005189 -0.000001625 0.000000154 3 6 -0.000004366 0.000000939 -0.000000095 4 6 -0.000000854 -0.000000530 0.000000000 5 6 0.000005028 0.000001172 0.000000095 6 6 0.000004305 0.000000315 -0.000000154 7 1 0.000000994 -0.000002441 0.000000000 8 1 -0.000001189 -0.000001338 -0.000000034 9 1 -0.000002262 0.000000566 0.000000001 10 1 -0.000001039 0.000002782 0.000000000 11 1 0.000001213 0.000001282 -0.000000001 12 1 0.000002393 -0.000000812 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005189 RMS 0.000001906 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 --- 0.01482 0.01483 0.02886 0.03257 0.05072 Eigenvalues --- 0.05072 0.05402 0.06389 0.06389 0.07752 Eigenvalues --- 0.07753 0.10394 0.10395 0.17864 0.19001 Eigenvalues --- 0.19069 0.19071 0.19740 0.28177 0.39373 Eigenvalues --- 0.39374 0.67980 0.67981 0.81972 0.94983 Eigenvalues --- 1.03677 1.11217 1.11221 1.29020 1.29026 Angle between quadratic step and forces= 35.26 degrees. Linear search not attempted -- first point. 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 -1.02044 0.00000 0.00000 0.00000 0.00000 -1.02044 Y1 2.43340 0.00000 0.00000 0.00000 0.00000 2.43340 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.59717 -0.00001 0.00000 -0.00001 -0.00001 1.59716 Y2 2.10043 0.00000 0.00000 -0.00001 -0.00001 2.10042 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.61762 0.00000 0.00000 -0.00002 -0.00002 2.61760 Y3 -0.33298 0.00000 0.00000 0.00000 0.00000 -0.33298 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.02044 0.00000 0.00000 0.00000 0.00000 1.02044 Y4 -2.43340 0.00000 0.00000 0.00000 0.00000 -2.43340 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -1.59717 0.00001 0.00000 0.00001 0.00001 -1.59716 Y5 -2.10043 0.00000 0.00000 0.00001 0.00001 -2.10042 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.61762 0.00000 0.00000 0.00002 0.00002 -2.61760 Y6 0.33297 0.00000 0.00000 0.00000 0.00000 0.33298 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -1.81433 0.00000 0.00000 0.00000 0.00000 -1.81432 Y7 4.32658 0.00000 0.00000 0.00000 0.00000 4.32658 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.83976 0.00000 0.00000 -0.00001 -0.00001 2.83976 Y8 3.73455 0.00000 0.00000 -0.00002 -0.00002 3.73453 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 4.65411 0.00000 0.00000 -0.00003 -0.00003 4.65408 Y9 -0.59203 0.00000 0.00000 0.00001 0.00001 -0.59203 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 1.81433 0.00000 0.00000 0.00000 0.00000 1.81432 Y10 -4.32658 0.00000 0.00000 0.00000 0.00000 -4.32658 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.83976 0.00000 0.00000 0.00000 0.00001 -2.83976 Y11 -3.73455 0.00000 0.00000 0.00002 0.00002 -3.73453 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.65411 0.00000 0.00000 0.00003 0.00003 -4.65408 Y12 0.59204 0.00000 0.00000 -0.00001 -0.00001 0.59202 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.850064D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-278|Freq|RB3LYP|6-31G(d,p)|C6H6|AM4010|20-Nov-2012|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||benze ne freq||0,1|C,-0.539994,1.2877,0.|C,0.845187,1.111498,-0.000001|C,1.3 85185,-0.176203,0.|C,0.539994,-1.2877,0.|C,-0.845187,-1.111498,0.|C,-1 .385185,0.176202,0.000001|H,-0.960101,2.289529,0.|H,1.502737,1.976239, -0.000001|H,2.462848,-0.313291,0.|H,0.9601,-2.28953,0.|H,-1.502737,-1. 976239,0.|H,-2.462848,0.313292,0.000001||Version=EM64W-G09RevC.01|Stat e=1-A|HF=-232.258203|RMSD=6.862e-009|RMSF=1.906e-006|ZeroPoint=0.10059 67|Thermal=0.1049851|Dipole=0.0000001,0.0000009,0.|DipoleDeriv=-0.0377 285,-0.0704428,-0.0000001,-0.0703581,0.1006638,0.,-0.0000003,-0.000000 1,-0.1086296,0.0051431,0.0951313,-0.0000001,0.0950974,0.0579232,-0.000 0002,0.0000004,0.0000005,-0.1086371,0.1270042,-0.0246824,0.0000001,-0. 0247351,-0.0641606,0.,-0.0000003,-0.0000001,-0.1086305,-0.0377283,-0.0 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 8 minutes 59.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 15:13:50 2012.