Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3572. 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Benzene\Freq\ELC _BENZENE_FREQ_631GDP_symm.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ freq benzene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.39634 0. C 1.20927 0.69817 0. C 1.20927 -0.69817 0. C 0. -1.39634 0. C -1.20927 -0.69817 0. C -1.20927 0.69817 0. H 0. 2.48269 0. H 2.15007 1.24134 0. H 2.15007 -1.24134 0. H 0. -2.48269 0. H -2.15007 -1.24134 0. H -2.15007 1.24134 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 1.396339 0.000000 2 6 0 1.209265 0.698169 0.000000 3 6 0 1.209265 -0.698169 0.000000 4 6 0 0.000000 -1.396339 0.000000 5 6 0 -1.209265 -0.698169 0.000000 6 6 0 -1.209265 0.698169 0.000000 7 1 0 0.000000 2.482688 0.000000 8 1 0 2.150070 1.241344 0.000000 9 1 0 2.150070 -1.241344 0.000000 10 1 0 0.000000 -2.482688 0.000000 11 1 0 -2.150070 -1.241344 0.000000 12 1 0 -2.150070 1.241344 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396339 0.000000 3 C 2.418530 1.396338 0.000000 4 C 2.792678 2.418530 1.396339 0.000000 5 C 2.418530 2.792677 2.418530 1.396339 0.000000 6 C 1.396339 2.418530 2.792677 2.418530 1.396338 7 H 1.086349 2.155651 3.402965 3.879027 3.402965 8 H 2.155649 1.086349 2.155649 3.402965 3.879026 9 H 3.402965 2.155649 1.086349 2.155649 3.402965 10 H 3.879027 3.402965 2.155651 1.086349 2.155651 11 H 3.402965 3.879026 3.402965 2.155649 1.086349 12 H 2.155649 3.402965 3.879026 3.402965 2.155649 6 7 8 9 10 6 C 0.000000 7 H 2.155651 0.000000 8 H 3.402965 2.482687 0.000000 9 H 3.879026 4.300141 2.482688 0.000000 10 H 3.402965 4.965376 4.300141 2.482687 0.000000 11 H 2.155649 4.300141 4.965374 4.300140 2.482687 12 H 1.086349 2.482687 4.300140 4.965374 4.300141 11 12 11 H 0.000000 12 H 2.482688 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 1.396339 0.000000 2 6 0 1.209265 0.698169 0.000000 3 6 0 1.209265 -0.698170 0.000000 4 6 0 0.000000 -1.396339 0.000000 5 6 0 -1.209265 -0.698169 0.000000 6 6 0 -1.209265 0.698170 0.000000 7 1 0 0.000000 2.482688 0.000000 8 1 0 2.150071 1.241344 0.000000 9 1 0 2.150071 -1.241344 0.000000 10 1 0 0.000000 -2.482688 0.000000 11 1 0 -2.150071 -1.241344 0.000000 12 1 0 -2.150071 1.241344 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894516 5.6894516 2.8447258 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 203.2396415885 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=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 (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258202000 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.10766928D+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=29903502. 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= 8.69D+01 5.71D+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= 3.14D+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 4.68D-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= 4.01D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 2.31D-14 1.11D-08 XBig12= 3.46D-13 1.18D-07. InvSVY: IOpt=1 It= 1 EMax= 1.91D-15 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 55.00 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 -- -10.18800 -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 -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 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 0.52702 Alpha virt. eigenvalues -- 0.54814 0.55037 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62462 0.62462 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 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81457 1.88183 1.92334 Alpha virt. eigenvalues -- 1.92334 1.96897 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 2.41472 Alpha virt. eigenvalues -- 2.41472 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52554 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77144 2.81101 2.81101 3.04871 3.04871 Alpha virt. eigenvalues -- 3.19222 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95208 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 4.803311 0.549464 -0.035811 -0.040485 -0.035811 0.549464 2 C 0.549464 4.803311 0.549464 -0.035811 -0.040485 -0.035811 3 C -0.035811 0.549464 4.803311 0.549464 -0.035811 -0.040485 4 C -0.040485 -0.035811 0.549464 4.803311 0.549464 -0.035811 5 C -0.035811 -0.040485 -0.035811 0.549464 4.803311 0.549464 6 C 0.549464 -0.035811 -0.040485 -0.035811 0.549464 4.803311 7 H 0.368527 -0.042223 0.004823 0.000599 0.004823 -0.042223 8 H -0.042223 0.368527 -0.042223 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 0.368527 -0.042223 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 0.368527 -0.042223 0.004823 0.000599 0.004823 3 C 0.004823 -0.042223 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 0.368527 -0.042223 6 C -0.042223 0.004823 0.000599 0.004823 -0.042223 0.368527 7 H 0.634473 -0.006446 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006446 0.634473 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634473 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634473 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634473 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634473 Mulliken charges: 1 1 C -0.084456 2 C -0.084456 3 C -0.084456 4 C -0.084456 5 C -0.084456 6 C -0.084456 7 H 0.084456 8 H 0.084456 9 H 0.084456 10 H 0.084456 11 H 0.084456 12 H 0.084456 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 -0.015208 2 C -0.015221 3 C -0.015221 4 C -0.015208 5 C -0.015221 6 C -0.015221 7 H 0.015222 8 H 0.015224 9 H 0.015224 10 H 0.015222 11 H 0.015224 12 H 0.015224 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000014 2 C 0.000004 3 C 0.000004 4 C 0.000014 5 C 0.000004 6 C 0.000004 Electronic spatial extent (au): = 458.1733 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= -31.4728 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= -4.7081 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= -270.7417 YYYY= -270.7417 ZZZZ= -39.9047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2472 XXZZ= -60.4292 YYZZ= -60.4292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032396415885D+02 E-N=-9.438471702982D+02 KE= 2.299421201239D+02 Symmetry AG KE= 7.407418253626D+01 Symmetry B1G KE= 3.747954350984D+01 Symmetry B2G KE= 2.235058318491D+00 Symmetry B3G KE= 2.235058318491D+00 Symmetry AU KE=-1.999188418167D-17 Symmetry B1U KE= 1.864645721136D+00 Symmetry B2U KE= 7.177572149112D+01 Symmetry B3U KE= 4.027791022858D+01 Exact polarizability: 71.792 0.000 71.793 0.000 0.000 21.426 Approx polarizability: 119.456 0.000 119.456 0.000 0.000 32.013 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 --- -10.1202 -5.4173 -5.4173 -0.0056 -0.0056 -0.0017 Low frequencies --- 414.5514 414.5514 621.0443 Diagonal vibrational polarizability: 0.2795318 0.2795529 4.1370117 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 -- 414.5514 414.5514 621.0443 Red. masses -- 2.9455 2.9455 6.0754 Frc consts -- 0.2982 0.2982 1.3806 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 -0.02 0.04 0.35 0.00 2 6 0.00 0.00 -0.11 0.00 0.00 0.22 -0.16 0.08 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 -0.20 -0.28 0.03 0.00 4 6 0.00 0.00 0.24 0.00 0.00 -0.02 -0.04 -0.35 0.00 5 6 0.00 0.00 -0.11 0.00 0.00 0.22 0.16 -0.08 0.00 6 6 0.00 0.00 -0.14 0.00 0.00 -0.20 0.28 -0.03 0.00 7 1 0.00 0.00 0.52 0.00 0.00 -0.04 -0.06 0.35 0.00 8 1 0.00 0.00 -0.23 0.00 0.00 0.47 0.03 -0.23 0.00 9 1 0.00 0.00 -0.29 0.00 0.00 -0.43 -0.14 0.26 0.00 10 1 0.00 0.00 0.52 0.00 0.00 -0.04 0.06 -0.35 0.00 11 1 0.00 0.00 -0.23 0.00 0.00 0.47 -0.03 0.23 0.00 12 1 0.00 0.00 -0.29 0.00 0.00 -0.43 0.14 -0.26 0.00 4 5 6 E2G A2U B2G Frequencies -- 621.0443 694.9353 718.3840 Red. masses -- 6.0754 1.0848 3.8781 Frc consts -- 1.3806 0.3087 1.1792 IR Inten -- 0.0000 74.2408 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.09 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.28 0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.17 0.22 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.15 0.09 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.28 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.17 -0.22 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.22 -0.09 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.33 0.12 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.30 -0.01 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.22 0.09 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.33 -0.12 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.30 0.01 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 865.4517 865.4517 974.7443 Red. masses -- 1.2476 1.2476 1.3586 Frc consts -- 0.5506 0.5506 0.7605 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 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.10 2 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.06 3 6 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.04 4 6 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 -0.10 5 6 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.06 6 6 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.04 7 1 0.00 0.00 0.56 0.00 0.00 0.08 0.00 0.00 0.56 8 1 0.00 0.00 0.36 0.00 0.00 -0.45 0.00 0.00 -0.35 9 1 0.00 0.00 -0.21 0.00 0.00 -0.53 0.00 0.00 -0.21 10 1 0.00 0.00 -0.56 0.00 0.00 -0.08 0.00 0.00 0.56 11 1 0.00 0.00 -0.36 0.00 0.00 0.45 0.00 0.00 -0.35 12 1 0.00 0.00 0.21 0.00 0.00 0.53 0.00 0.00 -0.21 10 11 12 E2U B2G B1U Frequencies -- 974.7443 1013.3917 1017.7814 Red. masses -- 1.3586 1.2229 6.5561 Frc consts -- 0.7605 0.7400 4.0013 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 -0.02 0.00 0.00 -0.06 0.00 0.29 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.06 -0.25 -0.15 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 0.25 -0.15 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.29 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.06 -0.25 -0.15 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 0.25 -0.15 0.00 7 1 0.00 0.00 0.08 0.00 0.00 0.40 0.00 0.29 0.00 8 1 0.00 0.00 0.44 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.53 0.00 0.00 0.40 0.25 -0.14 0.00 10 1 0.00 0.00 0.08 0.00 0.00 -0.40 0.00 0.29 0.00 11 1 0.00 0.00 0.44 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.53 0.00 0.00 -0.40 0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.5092 1066.4064 1066.4064 Red. masses -- 6.0147 1.6875 1.6875 Frc consts -- 3.6834 1.1307 1.1307 IR Inten -- 0.0000 3.3854 3.3847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.08 -0.02 0.00 -0.01 0.12 0.00 2 6 0.24 0.14 0.00 0.05 0.09 0.00 0.10 -0.02 0.00 3 6 0.24 -0.14 0.00 0.08 -0.08 0.00 -0.07 -0.05 0.00 4 6 0.00 -0.28 0.00 -0.08 -0.02 0.00 -0.01 0.12 0.00 5 6 -0.24 -0.14 0.00 0.05 0.09 0.00 0.10 -0.02 0.00 6 6 -0.24 0.14 0.00 0.08 -0.08 0.00 -0.07 -0.05 0.00 7 1 0.00 0.30 0.00 -0.54 -0.02 0.00 -0.10 0.12 0.00 8 1 0.26 0.15 0.00 -0.09 0.35 0.00 0.28 -0.32 0.00 9 1 0.26 -0.15 0.00 0.01 -0.22 0.00 -0.29 -0.42 0.00 10 1 0.00 -0.30 0.00 -0.54 -0.02 0.00 -0.10 0.12 0.00 11 1 -0.26 -0.15 0.00 -0.09 0.35 0.00 0.28 -0.32 0.00 12 1 -0.26 0.15 0.00 0.01 -0.22 0.00 -0.29 -0.42 0.00 16 17 18 B2U E2G E2G Frequencies -- 1179.6693 1202.5317 1202.5317 Red. masses -- 1.0811 1.1346 1.1346 Frc consts -- 0.8864 0.9667 0.9667 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 0.02 0.00 0.00 0.06 0.00 0.00 2 6 -0.02 0.03 0.00 0.02 -0.03 0.00 -0.02 0.04 0.00 3 6 -0.02 -0.03 0.00 0.03 0.05 0.00 0.00 0.01 0.00 4 6 0.03 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 5 6 -0.02 0.03 0.00 -0.02 0.03 0.00 0.02 -0.04 0.00 6 6 -0.02 -0.03 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.00 7 1 0.41 0.00 0.00 0.18 0.00 0.00 0.55 0.00 0.00 8 1 -0.20 0.35 0.00 0.19 -0.33 0.00 -0.21 0.37 0.00 9 1 -0.20 -0.35 0.00 0.28 0.49 0.00 0.06 0.10 0.00 10 1 0.41 0.00 0.00 -0.18 0.00 0.00 -0.55 0.00 0.00 11 1 -0.20 0.35 0.00 -0.19 0.33 0.00 0.21 -0.37 0.00 12 1 -0.20 -0.35 0.00 -0.28 -0.49 0.00 -0.06 -0.10 0.00 19 20 21 B2U A2G E1U Frequencies -- 1355.4653 1380.7118 1524.4170 Red. masses -- 6.6420 1.2476 2.0334 Frc consts -- 7.1899 1.4013 2.7841 IR Inten -- 0.0000 0.0000 6.6234 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 0.03 -0.09 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.11 0.06 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.10 0.11 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 0.03 -0.09 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.11 0.06 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.10 0.11 0.00 7 1 -0.29 0.00 0.00 0.40 0.00 0.00 -0.12 -0.11 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 0.13 -0.38 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 -0.23 -0.46 0.00 10 1 -0.29 0.00 0.00 -0.40 0.00 0.00 -0.12 -0.11 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 0.13 -0.38 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 -0.23 -0.46 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.4170 1652.6308 1652.6308 Red. masses -- 2.0334 5.3849 5.3849 Frc consts -- 2.7841 8.6652 8.6652 IR Inten -- 6.6213 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.02 0.00 0.32 -0.05 0.00 0.10 0.14 0.00 2 6 0.01 0.12 0.00 -0.21 0.16 0.00 0.01 -0.25 0.00 3 6 0.06 -0.08 0.00 0.16 -0.01 0.00 0.14 0.30 0.00 4 6 -0.15 -0.02 0.00 -0.32 0.05 0.00 -0.10 -0.14 0.00 5 6 0.01 0.12 0.00 0.21 -0.16 0.00 -0.01 0.25 0.00 6 6 0.06 -0.08 0.00 -0.16 0.01 0.00 -0.14 -0.30 0.00 7 1 0.52 -0.03 0.00 -0.39 -0.05 0.00 -0.13 0.16 0.00 8 1 0.26 -0.27 0.00 0.06 -0.32 0.00 -0.25 0.18 0.00 9 1 0.18 0.08 0.00 0.10 -0.16 0.00 -0.23 -0.33 0.00 10 1 0.52 -0.03 0.00 0.39 0.05 0.00 0.13 -0.16 0.00 11 1 0.26 -0.27 0.00 -0.06 0.32 0.00 0.25 -0.18 0.00 12 1 0.18 0.08 0.00 -0.10 0.16 0.00 0.23 0.33 0.00 25 26 27 B1U E2G E2G Frequencies -- 3171.7573 3181.3269 3181.3269 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4214 6.4853 6.4853 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 -0.02 0.00 2 6 0.03 0.02 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 3 6 -0.03 0.02 0.00 0.00 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 0.02 0.00 5 6 0.03 0.02 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 6 6 -0.03 0.02 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.41 0.00 0.00 0.51 0.00 0.00 0.26 0.00 8 1 -0.35 -0.20 0.00 -0.41 -0.24 0.00 0.28 0.16 0.00 9 1 0.35 -0.20 0.00 -0.03 0.02 0.00 -0.50 0.29 0.00 10 1 0.00 0.41 0.00 0.00 -0.51 0.00 0.00 -0.26 0.00 11 1 -0.35 -0.20 0.00 0.41 0.24 0.00 -0.28 -0.16 0.00 12 1 0.35 -0.20 0.00 0.03 -0.02 0.00 0.50 -0.29 0.00 28 29 30 E1U E1U A1G Frequencies -- 3196.9926 3196.9926 3207.5851 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5958 6.5958 6.6665 IR Inten -- 46.6211 46.6178 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 2 6 0.04 0.02 0.00 0.02 0.02 0.00 -0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 4 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 5 6 0.04 0.02 0.00 0.02 0.02 0.00 0.03 0.02 0.00 6 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 7 1 0.00 -0.51 0.00 0.00 0.26 0.00 0.00 0.41 0.00 8 1 -0.42 -0.24 0.00 -0.27 -0.16 0.00 0.35 0.20 0.00 9 1 0.03 -0.01 0.00 -0.50 0.29 0.00 0.35 -0.20 0.00 10 1 0.00 -0.51 0.00 0.00 0.26 0.00 0.00 -0.41 0.00 11 1 -0.42 -0.24 0.00 -0.27 -0.16 0.00 -0.35 -0.20 0.00 12 1 0.03 -0.01 0.00 -0.50 0.29 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 -- 317.20829 317.20829 634.41658 X 0.82341 0.56745 0.00000 Y -0.56745 0.82341 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27305 0.27305 0.13653 Rotational constants (GHZ): 5.68945 5.68945 2.84473 Zero-point vibrational energy 264131.8 (Joules/Mol) 63.12901 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.45 596.45 893.54 893.54 999.86 (Kelvin) 1033.59 1245.19 1245.19 1402.44 1402.44 1458.04 1464.36 1466.84 1534.32 1534.32 1697.28 1730.17 1730.17 1950.21 1986.53 2193.29 2193.29 2377.76 2377.76 4563.45 4577.21 4577.21 4599.75 4599.75 4614.99 Zero-point correction= 0.100602 (Hartree/Particle) Thermal correction to Energy= 0.104991 Thermal correction to Enthalpy= 0.105935 Thermal correction to Gibbs Free Energy= 0.075487 Sum of electronic and zero-point Energies= -232.157600 Sum of electronic and thermal Energies= -232.153211 Sum of electronic and thermal Enthalpies= -232.152267 Sum of electronic and thermal Free Energies= -232.182715 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.883 17.140 64.083 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.722 Vibrational 64.105 11.178 4.382 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.189905D-34 -34.721465 -79.949127 Total V=0 0.356751D+12 11.552365 26.600304 Vib (Bot) 0.929714D-46 -46.031651 -105.991793 Vib (Bot) 1 0.425322D+00 -0.371282 -0.854909 Vib (Bot) 2 0.425322D+00 -0.371282 -0.854909 Vib (V=0) 0.174654D+01 0.242179 0.557638 Vib (V=0) 1 0.115643D+01 0.063119 0.145337 Vib (V=0) 2 0.115643D+01 0.063119 0.145337 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753697D+04 3.877197 8.927576 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000001686 0.000000000 2 6 0.000001460 0.000000843 0.000000000 3 6 0.000001460 -0.000000843 0.000000000 4 6 0.000000000 -0.000001686 0.000000000 5 6 -0.000001460 -0.000000843 0.000000000 6 6 -0.000001460 0.000000843 0.000000000 7 1 0.000000000 -0.000003022 0.000000000 8 1 -0.000002617 -0.000001511 0.000000000 9 1 -0.000002617 0.000001511 0.000000000 10 1 0.000000000 0.000003022 0.000000000 11 1 0.000002617 0.000001511 0.000000000 12 1 0.000002617 -0.000001511 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003022 RMS 0.000001413 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 --- 0.01483 0.01483 0.02888 0.03258 0.05073 Eigenvalues --- 0.05073 0.05403 0.06390 0.06390 0.07755 Eigenvalues --- 0.07755 0.10394 0.10394 0.17864 0.19002 Eigenvalues --- 0.19070 0.19070 0.19740 0.28176 0.39375 Eigenvalues --- 0.39375 0.67984 0.67984 0.81969 0.94987 Eigenvalues --- 1.03681 1.11213 1.11213 1.29022 1.29022 Angle between quadratic step and forces= 41.93 degrees. ClnCor: largest displacement from symmetrization is 1.15D-12 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 8. 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 2.63870 0.00000 0.00000 0.00000 0.00000 2.63870 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.28518 0.00000 0.00000 0.00000 0.00000 2.28518 Y2 1.31935 0.00000 0.00000 0.00000 0.00000 1.31935 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.28518 0.00000 0.00000 0.00000 0.00000 2.28518 Y3 -1.31935 0.00000 0.00000 0.00000 0.00000 -1.31935 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 -2.63870 0.00000 0.00000 0.00000 0.00000 -2.63870 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.28518 0.00000 0.00000 0.00000 0.00000 -2.28518 Y5 -1.31935 0.00000 0.00000 0.00000 0.00000 -1.31935 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.28518 0.00000 0.00000 0.00000 0.00000 -2.28518 Y6 1.31935 0.00000 0.00000 0.00000 0.00000 1.31935 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 4.69160 0.00000 0.00000 -0.00001 -0.00001 4.69159 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.06305 0.00000 0.00000 -0.00001 -0.00001 4.06304 Y8 2.34580 0.00000 0.00000 -0.00001 -0.00001 2.34579 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 4.06305 0.00000 0.00000 -0.00001 -0.00001 4.06304 Y9 -2.34580 0.00000 0.00000 0.00001 0.00001 -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 -4.69160 0.00000 0.00000 0.00001 0.00001 -4.69159 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.06305 0.00000 0.00000 0.00001 0.00001 -4.06304 Y11 -2.34580 0.00000 0.00000 0.00001 0.00001 -2.34579 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.06305 0.00000 0.00000 0.00001 0.00001 -4.06304 Y12 2.34580 0.00000 0.00000 -0.00001 -0.00001 2.34579 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-8.522738D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d,p)|C6H6|EL1612|09-M ar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine scf=conver=9||freq benzene||0,1|C,0.,1.396339,0.|C,1.2092650463 ,0.6981695,0.|C,1.2092650463,-0.6981695,0.|C,0.,-1.396339,0.|C,-1.2092 650463,-0.6981695,0.|C,-1.2092650463,0.6981695,0.|H,0.,2.482688,0.|H,2 .1500708777,1.241344,0.|H,2.1500708777,-1.241344,0.|H,0.,-2.482688,0.| H,-2.1500708777,-1.241344,0.|H,-2.1500708777,1.241344,0.||Version=EM64 W-G09RevD.01|State=1-A1G|HF=-232.258202|RMSD=3.469e-010|RMSF=1.413e-00 6|ZeroPoint=0.1006025|Thermal=0.1049907|Dipole=0.,0.,0.|DipoleDeriv=-0 .0672402,0.,0.,0.,0.1302455,0.,0.,0.,-0.1086305,0.0808538,0.0855214,0. ,0.0854999,-0.0178866,0.,0.,0.,-0.1086301,0.0808538,-0.0855214,0.,-0.0 854999,-0.0178866,0.,0.,0.,-0.1086301,-0.0672402,0.,0.,0.,0.1302455,0. ,0.,0.,-0.1086305,0.0808538,0.0855214,0.,0.0854999,-0.0178866,0.,0.,0. 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you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 16:32:01 2015.