Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69571/Gau-25850.inp -scrdir=/home/scan-user-1/run/69571/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25851. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3655104.cx1b/rwf --------------------------------------------------- # opt freq b3lyp/6-31g(d,p) integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Benzene Frequency ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.52399 1.29419 0. C -1.38287 0.19329 -0.00003 C -0.85889 -1.10088 0.00003 C 0.52404 -1.29417 -0.00001 C 1.38286 -0.19334 -0.00002 C 0.85884 1.10092 0.00002 H -0.93173 2.30115 0.00001 H -2.45876 0.34389 -0.00003 H -1.52708 -1.95747 0.00004 H 0.93165 -2.30118 0. H 2.45877 -0.34381 -0.00002 H 1.52715 1.95742 0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,6) 1.3963 estimate D2E/DX2 ! ! R3 R(1,7) 1.0864 estimate D2E/DX2 ! ! R4 R(2,3) 1.3962 estimate D2E/DX2 ! ! R5 R(2,8) 1.0864 estimate D2E/DX2 ! ! R6 R(3,4) 1.3964 estimate D2E/DX2 ! ! R7 R(3,9) 1.0864 estimate D2E/DX2 ! ! R8 R(4,5) 1.3962 estimate D2E/DX2 ! ! R9 R(4,10) 1.0864 estimate D2E/DX2 ! ! R10 R(5,6) 1.3963 estimate D2E/DX2 ! ! R11 R(5,11) 1.0864 estimate D2E/DX2 ! ! R12 R(6,12) 1.0864 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0038 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9956 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0006 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9978 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9917 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0105 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9984 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0014 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0002 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0037 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.993 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0032 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9978 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9989 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.0033 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9984 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0077 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9939 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0036 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9988 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9969 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0017 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0013 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9993 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9983 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0061 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9977 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9987 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0025 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0037 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9978 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 179.9999 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0016 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0011 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 179.9984 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9974 estimate D2E/DX2 ! ! D20 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0036 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9983 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.9991 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0011 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523985 1.294189 0.000003 2 6 0 -1.382871 0.193289 -0.000034 3 6 0 -0.858887 -1.100884 0.000026 4 6 0 0.524038 -1.294168 -0.000006 5 6 0 1.382863 -0.193344 -0.000019 6 6 0 0.858842 1.100919 0.000024 7 1 0 -0.931727 2.301147 0.000008 8 1 0 -2.458762 0.343893 -0.000030 9 1 0 -1.527079 -1.957469 0.000035 10 1 0 0.931647 -2.301181 0.000004 11 1 0 2.458774 -0.343811 -0.000017 12 1 0 1.527146 1.957416 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396304 0.000000 3 C 2.418374 1.396225 0.000000 4 C 2.792480 2.418435 1.396367 0.000000 5 C 2.418434 2.792628 2.418485 1.396207 0.000000 6 C 1.396268 2.418485 2.792585 2.418375 1.396322 7 H 1.086378 2.155596 3.402811 3.878858 3.402912 8 H 2.155557 1.086381 2.155686 3.402990 3.879008 9 H 3.402863 2.155587 1.086379 2.155702 3.402925 10 H 3.878859 3.402848 2.155626 1.086379 2.155591 11 H 3.402925 3.879009 3.402945 2.155547 1.086382 12 H 2.155692 3.402990 3.878963 3.402797 2.155594 6 7 8 9 10 6 C 0.000000 7 H 2.155617 0.000000 8 H 3.402879 2.482474 0.000000 9 H 3.878963 4.300030 2.482801 0.000000 10 H 3.402879 4.965238 4.300150 2.482634 0.000000 11 H 2.155696 4.300151 4.965390 4.300107 2.482622 12 H 1.086378 2.482782 4.300107 4.965341 4.300031 11 12 11 H 0.000000 12 H 2.482655 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 -0.525793 1.293456 0.000003 2 6 0 -1.383140 0.191357 -0.000034 3 6 0 -0.857348 -1.102083 0.000026 4 6 0 0.525846 -1.293435 -0.000006 5 6 0 1.383132 -0.191412 -0.000019 6 6 0 0.857303 1.102118 0.000024 7 1 0 -0.934941 2.299843 0.000008 8 1 0 -2.459240 0.340457 -0.000030 9 1 0 -1.524342 -1.959601 0.000035 10 1 0 0.934861 -2.299877 0.000004 11 1 0 2.459252 -0.340375 -0.000017 12 1 0 1.524410 1.959548 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6901095 5.6895779 2.8449219 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 203.2458207262 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) = -232.258202912 A.U. after 10 cycles Convg = 0.7741D-08 -V/T = 2.0101 ********************************************************************** 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 -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18717 Alpha occ. eigenvalues -- -10.18691 -0.84674 -0.74002 -0.74000 -0.59737 Alpha occ. eigenvalues -- -0.59735 -0.51787 -0.45815 -0.43853 -0.41654 Alpha occ. eigenvalues -- -0.41651 -0.35996 -0.33960 -0.33959 -0.24692 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00265 0.09106 0.14507 0.14508 Alpha virt. eigenvalues -- 0.16185 0.18179 0.18180 0.19063 0.30066 Alpha virt. eigenvalues -- 0.30067 0.31817 0.31817 0.46727 0.52701 Alpha virt. eigenvalues -- 0.54820 0.55038 0.56107 0.59186 0.60117 Alpha virt. eigenvalues -- 0.60120 0.60153 0.60153 0.62462 0.62464 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74248 0.81970 0.81972 Alpha virt. eigenvalues -- 0.82615 0.84413 0.84414 0.92448 0.93695 Alpha virt. eigenvalues -- 0.93698 0.95836 1.07891 1.07893 1.12953 Alpha virt. eigenvalues -- 1.12958 1.20169 1.26172 1.30041 1.40666 Alpha virt. eigenvalues -- 1.40669 1.42835 1.42836 1.43143 1.43146 Alpha virt. eigenvalues -- 1.74987 1.75780 1.81458 1.88188 1.92330 Alpha virt. eigenvalues -- 1.92335 1.96904 1.96907 1.97797 1.97802 Alpha virt. eigenvalues -- 2.02383 2.07404 2.07410 2.29638 2.29644 Alpha virt. eigenvalues -- 2.35629 2.35631 2.36672 2.41071 2.41469 Alpha virt. eigenvalues -- 2.41470 2.44333 2.44335 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52552 2.59356 2.59997 2.60000 2.65771 Alpha virt. eigenvalues -- 2.77146 2.81105 2.81109 3.04873 3.04875 Alpha virt. eigenvalues -- 3.19229 3.23455 3.24743 3.24745 3.39406 Alpha virt. eigenvalues -- 3.50850 3.50853 3.95217 4.13039 4.16187 Alpha virt. eigenvalues -- 4.16190 4.43896 4.43898 4.83058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803281 0.549460 -0.035818 -0.040498 -0.035813 0.549522 2 C 0.549460 4.803249 0.549526 -0.035813 -0.040489 -0.035813 3 C -0.035818 0.549526 4.803294 0.549443 -0.035813 -0.040497 4 C -0.040498 -0.035813 0.549443 4.803281 0.549539 -0.035818 5 C -0.035813 -0.040489 -0.035813 0.549539 4.803249 0.549447 6 C 0.549522 -0.035813 -0.040497 -0.035818 0.549447 4.803294 7 H 0.368521 -0.042226 0.004825 0.000600 0.004823 -0.042224 8 H -0.042225 0.368523 -0.042222 0.004823 0.000599 0.004824 9 H 0.004824 -0.042226 0.368522 -0.042219 0.004823 0.000600 10 H 0.000600 0.004823 -0.042225 0.368521 -0.042225 0.004824 11 H 0.004823 0.000599 0.004823 -0.042224 0.368523 -0.042222 12 H -0.042219 0.004823 0.000600 0.004824 -0.042226 0.368522 7 8 9 10 11 12 1 C 0.368521 -0.042225 0.004824 0.000600 0.004823 -0.042219 2 C -0.042226 0.368523 -0.042226 0.004823 0.000599 0.004823 3 C 0.004825 -0.042222 0.368522 -0.042225 0.004823 0.000600 4 C 0.000600 0.004823 -0.042219 0.368521 -0.042224 0.004824 5 C 0.004823 0.000599 0.004823 -0.042225 0.368523 -0.042226 6 C -0.042224 0.004824 0.000600 0.004824 -0.042222 0.368522 7 H 0.634495 -0.006449 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006449 0.634481 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634479 -0.006447 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006447 0.634495 -0.006449 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006449 0.634481 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634479 Mulliken atomic charges: 1 1 C -0.084457 2 C -0.084438 3 C -0.084458 4 C -0.084457 5 C -0.084438 6 C -0.084458 7 H 0.084445 8 H 0.084455 9 H 0.084453 10 H 0.084445 11 H 0.084455 12 H 0.084454 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000012 2 C 0.000016 3 C -0.000005 4 C -0.000012 5 C 0.000016 6 C -0.000004 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.1503 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= -31.4738 ZZ= -38.5345 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3542 YY= 2.3532 ZZ= -4.7074 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0014 ZZZ= 0.0000 XYY= -0.0006 XXY= 0.0014 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7387 YYYY= -270.7256 ZZZZ= -39.9036 XXXY= -0.0018 XXXZ= -0.0002 YYYX= 0.0014 YYYZ= -0.0001 ZZZX= -0.0003 ZZZY= -0.0001 XXYY= -90.2424 XXZZ= -60.4279 YYZZ= -60.4243 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 2.032458207262D+02 E-N=-9.438600072495D+02 KE= 2.299427158267D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026704 0.000086056 -0.000001856 2 6 -0.000068904 0.000053934 0.000008435 3 6 0.000012591 -0.000088832 -0.000007872 4 6 -0.000057777 -0.000119886 0.000002550 5 6 0.000081978 0.000033574 0.000003906 6 6 0.000059183 0.000033424 -0.000003655 7 1 0.000012764 -0.000017791 -0.000000151 8 1 0.000021724 -0.000019567 -0.000001010 9 1 0.000017095 0.000015989 0.000000419 10 1 -0.000003166 0.000022540 -0.000000351 11 1 -0.000023639 0.000009795 -0.000000739 12 1 -0.000025146 -0.000009236 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119886 RMS 0.000040121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100468 RMS 0.000023334 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02137 0.02138 0.02138 0.02138 0.02138 Eigenvalues --- 0.02138 0.02138 0.02138 0.02138 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35234 0.35234 Eigenvalues --- 0.35234 0.35235 0.35235 0.35235 0.41942 Eigenvalues --- 0.41948 0.46233 0.46240 0.46245 0.46251 RFO step: Lambda=-7.42773848D-08 EMin= 2.13738404D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00005 0.00000 0.00012 0.00012 2.63875 R2 2.63856 0.00004 0.00000 0.00009 0.00009 2.63865 R3 2.05296 -0.00002 0.00000 -0.00006 -0.00006 2.05290 R4 2.63848 0.00009 0.00000 0.00019 0.00019 2.63867 R5 2.05296 -0.00002 0.00000 -0.00007 -0.00007 2.05289 R6 2.63875 -0.00001 0.00000 -0.00001 -0.00001 2.63874 R7 2.05296 -0.00002 0.00000 -0.00007 -0.00007 2.05289 R8 2.63845 0.00010 0.00000 0.00022 0.00022 2.63867 R9 2.05296 -0.00002 0.00000 -0.00006 -0.00006 2.05290 R10 2.63867 0.00004 0.00000 0.00009 0.00009 2.63875 R11 2.05296 -0.00002 0.00000 -0.00007 -0.00007 2.05289 R12 2.05296 -0.00002 0.00000 -0.00006 -0.00006 2.05289 A1 2.09446 -0.00001 0.00000 -0.00007 -0.00007 2.09440 A2 2.09432 0.00001 0.00000 0.00007 0.00007 2.09439 A3 2.09441 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09436 0.00001 0.00000 0.00005 0.00005 2.09441 A5 2.09425 0.00001 0.00000 0.00008 0.00008 2.09433 A6 2.09458 -0.00002 0.00000 -0.00013 -0.00013 2.09445 A7 2.09437 0.00000 0.00000 0.00002 0.00002 2.09438 A8 2.09442 0.00000 0.00000 0.00001 0.00001 2.09443 A9 2.09440 -0.00001 0.00000 -0.00003 -0.00003 2.09437 A10 2.09446 -0.00001 0.00000 -0.00006 -0.00006 2.09440 A11 2.09427 0.00001 0.00000 0.00006 0.00006 2.09434 A12 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A13 2.09436 0.00001 0.00000 0.00005 0.00005 2.09441 A14 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A15 2.09445 -0.00001 0.00000 -0.00006 -0.00006 2.09439 A16 2.09437 0.00000 0.00000 0.00002 0.00002 2.09438 A17 2.09453 -0.00002 0.00000 -0.00010 -0.00010 2.09443 A18 2.09429 0.00001 0.00000 0.00008 0.00008 2.09437 D1 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D2 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D3 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14157 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D5 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 -0.00011 0.00000 0.00000 0.00014 0.00014 0.00003 D10 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D11 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D12 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D13 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D14 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D17 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D18 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D19 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D21 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D22 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D23 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D24 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-3.713870D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3962 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0038 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9956 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0006 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9917 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0105 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9984 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0014 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0002 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0037 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.993 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9978 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9989 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0033 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9984 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0077 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9939 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0036 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0012 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0031 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0013 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0007 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0017 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0061 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -180.0023 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0013 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0025 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0037 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0022 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9999 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0016 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0011 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -180.0016 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0026 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0036 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -180.0017 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.0009 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523985 1.294189 0.000003 2 6 0 -1.382871 0.193289 -0.000034 3 6 0 -0.858887 -1.100884 0.000026 4 6 0 0.524038 -1.294168 -0.000006 5 6 0 1.382863 -0.193344 -0.000019 6 6 0 0.858842 1.100919 0.000024 7 1 0 -0.931727 2.301147 0.000008 8 1 0 -2.458762 0.343893 -0.000030 9 1 0 -1.527079 -1.957469 0.000035 10 1 0 0.931647 -2.301181 0.000004 11 1 0 2.458774 -0.343811 -0.000017 12 1 0 1.527146 1.957416 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396304 0.000000 3 C 2.418374 1.396225 0.000000 4 C 2.792480 2.418435 1.396367 0.000000 5 C 2.418434 2.792628 2.418485 1.396207 0.000000 6 C 1.396268 2.418485 2.792585 2.418375 1.396322 7 H 1.086378 2.155596 3.402811 3.878858 3.402912 8 H 2.155557 1.086381 2.155686 3.402990 3.879008 9 H 3.402863 2.155587 1.086379 2.155702 3.402925 10 H 3.878859 3.402848 2.155626 1.086379 2.155591 11 H 3.402925 3.879009 3.402945 2.155547 1.086382 12 H 2.155692 3.402990 3.878963 3.402797 2.155594 6 7 8 9 10 6 C 0.000000 7 H 2.155617 0.000000 8 H 3.402879 2.482474 0.000000 9 H 3.878963 4.300030 2.482801 0.000000 10 H 3.402879 4.965238 4.300150 2.482634 0.000000 11 H 2.155696 4.300151 4.965390 4.300107 2.482622 12 H 1.086378 2.482782 4.300107 4.965341 4.300031 11 12 11 H 0.000000 12 H 2.482655 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 -0.525793 1.293456 0.000003 2 6 0 -1.383140 0.191357 -0.000034 3 6 0 -0.857348 -1.102083 0.000026 4 6 0 0.525846 -1.293435 -0.000006 5 6 0 1.383132 -0.191412 -0.000019 6 6 0 0.857303 1.102118 0.000024 7 1 0 -0.934941 2.299843 0.000008 8 1 0 -2.459240 0.340457 -0.000030 9 1 0 -1.524342 -1.959601 0.000035 10 1 0 0.934861 -2.299877 0.000004 11 1 0 2.459252 -0.340375 -0.000017 12 1 0 1.524410 1.959548 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6901095 5.6895779 2.8449219 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\21-Jan-201 3\0\\# opt freq b3lyp/6-31g(d,p) integral=grid=ultrafine\\Benzene Freq uency\\0,1\C,-0.523985,1.294189,0.000003\C,-1.382871,0.193289,-0.00003 4\C,-0.858887,-1.100884,0.000026\C,0.524038,-1.294168,-0.000006\C,1.38 2863,-0.193344,-0.000019\C,0.858842,1.100919,0.000024\H,-0.931727,2.30 1147,0.000008\H,-2.458762,0.343893,-0.00003\H,-1.527079,-1.957469,0.00 0035\H,0.931647,-2.301181,0.000004\H,2.458774,-0.343811,-0.000017\H,1. 527146,1.957416,0.000041\\Version=EM64L-G09RevC.01\State=1-A\HF=-232.2 582029\RMSD=7.741e-09\RMSF=4.012e-05\Dipole=-0.0000005,-0.0000014,0.00 00096\Quadrupole=1.7503202,1.7495535,-3.4998736,-0.0000759,0.0000088,0 .0000037\PG=C01 [X(C6H6)]\\@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 1 minutes 4.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:59:59 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: chk.chk ----------------- Benzene Frequency ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.523985,1.294189,0.000003 C,0,-1.382871,0.193289,-0.000034 C,0,-0.858887,-1.100884,0.000026 C,0,0.524038,-1.294168,-0.000006 C,0,1.382863,-0.193344,-0.000019 C,0,0.858842,1.100919,0.000024 H,0,-0.931727,2.301147,0.000008 H,0,-2.458762,0.343893,-0.00003 H,0,-1.527079,-1.957469,0.000035 H,0,0.931647,-2.301181,0.000004 H,0,2.458774,-0.343811,-0.000017 H,0,1.527146,1.957416,0.000041 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3963 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3962 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0864 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3964 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0864 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3962 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0864 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3963 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0864 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0038 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9956 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0006 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9978 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9917 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0105 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9984 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0014 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.0002 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0037 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.993 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0032 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9978 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9989 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.0033 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9984 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.0077 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.9939 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0036 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9988 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9969 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0017 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0013 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9993 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9983 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0003 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0061 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9977 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9987 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.0025 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0037 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9978 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.0016 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0011 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 179.9984 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.9974 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0036 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 179.9983 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 179.9991 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) 0.0011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.523985 1.294189 0.000003 2 6 0 -1.382871 0.193289 -0.000034 3 6 0 -0.858887 -1.100884 0.000026 4 6 0 0.524038 -1.294168 -0.000006 5 6 0 1.382863 -0.193344 -0.000019 6 6 0 0.858842 1.100919 0.000024 7 1 0 -0.931727 2.301147 0.000008 8 1 0 -2.458762 0.343893 -0.000030 9 1 0 -1.527079 -1.957469 0.000035 10 1 0 0.931647 -2.301181 0.000004 11 1 0 2.458774 -0.343811 -0.000017 12 1 0 1.527146 1.957416 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396304 0.000000 3 C 2.418374 1.396225 0.000000 4 C 2.792480 2.418435 1.396367 0.000000 5 C 2.418434 2.792628 2.418485 1.396207 0.000000 6 C 1.396268 2.418485 2.792585 2.418375 1.396322 7 H 1.086378 2.155596 3.402811 3.878858 3.402912 8 H 2.155557 1.086381 2.155686 3.402990 3.879008 9 H 3.402863 2.155587 1.086379 2.155702 3.402925 10 H 3.878859 3.402848 2.155626 1.086379 2.155591 11 H 3.402925 3.879009 3.402945 2.155547 1.086382 12 H 2.155692 3.402990 3.878963 3.402797 2.155594 6 7 8 9 10 6 C 0.000000 7 H 2.155617 0.000000 8 H 3.402879 2.482474 0.000000 9 H 3.878963 4.300030 2.482801 0.000000 10 H 3.402879 4.965238 4.300150 2.482634 0.000000 11 H 2.155696 4.300151 4.965390 4.300107 2.482622 12 H 1.086378 2.482782 4.300107 4.965341 4.300031 11 12 11 H 0.000000 12 H 2.482655 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 -0.525793 1.293456 0.000003 2 6 0 -1.383140 0.191357 -0.000034 3 6 0 -0.857348 -1.102083 0.000026 4 6 0 0.525846 -1.293435 -0.000006 5 6 0 1.383132 -0.191412 -0.000019 6 6 0 0.857303 1.102118 0.000024 7 1 0 -0.934941 2.299843 0.000008 8 1 0 -2.459240 0.340457 -0.000030 9 1 0 -1.524342 -1.959601 0.000035 10 1 0 0.934861 -2.299877 0.000004 11 1 0 2.459252 -0.340375 -0.000017 12 1 0 1.524410 1.959548 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6901095 5.6895779 2.8449219 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 203.2458207262 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 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. SCF Done: E(RB3LYP) = -232.258202912 A.U. after 1 cycles Convg = 0.6472D-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 0.10769629D+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 5.60D+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 9.68D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 9.10D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.26D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 4.95D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.32D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.09D-15 1.88D-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 -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18717 Alpha occ. eigenvalues -- -10.18691 -0.84674 -0.74002 -0.74000 -0.59737 Alpha occ. eigenvalues -- -0.59735 -0.51787 -0.45815 -0.43853 -0.41654 Alpha occ. eigenvalues -- -0.41651 -0.35996 -0.33960 -0.33959 -0.24692 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00265 0.09106 0.14507 0.14508 Alpha virt. eigenvalues -- 0.16185 0.18179 0.18180 0.19063 0.30066 Alpha virt. eigenvalues -- 0.30067 0.31817 0.31817 0.46727 0.52701 Alpha virt. eigenvalues -- 0.54820 0.55038 0.56107 0.59186 0.60117 Alpha virt. eigenvalues -- 0.60120 0.60153 0.60153 0.62462 0.62464 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74248 0.81970 0.81972 Alpha virt. eigenvalues -- 0.82615 0.84413 0.84414 0.92448 0.93695 Alpha virt. eigenvalues -- 0.93698 0.95836 1.07891 1.07893 1.12953 Alpha virt. eigenvalues -- 1.12958 1.20169 1.26172 1.30041 1.40666 Alpha virt. eigenvalues -- 1.40668 1.42835 1.42836 1.43143 1.43146 Alpha virt. eigenvalues -- 1.74987 1.75780 1.81458 1.88188 1.92330 Alpha virt. eigenvalues -- 1.92335 1.96904 1.96907 1.97797 1.97802 Alpha virt. eigenvalues -- 2.02383 2.07404 2.07410 2.29638 2.29644 Alpha virt. eigenvalues -- 2.35629 2.35631 2.36672 2.41071 2.41469 Alpha virt. eigenvalues -- 2.41470 2.44333 2.44335 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52552 2.59356 2.59997 2.60000 2.65771 Alpha virt. eigenvalues -- 2.77146 2.81105 2.81109 3.04873 3.04875 Alpha virt. eigenvalues -- 3.19229 3.23455 3.24743 3.24745 3.39406 Alpha virt. eigenvalues -- 3.50850 3.50853 3.95217 4.13039 4.16187 Alpha virt. eigenvalues -- 4.16190 4.43896 4.43898 4.83058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803281 0.549460 -0.035818 -0.040498 -0.035813 0.549522 2 C 0.549460 4.803249 0.549526 -0.035813 -0.040489 -0.035813 3 C -0.035818 0.549526 4.803294 0.549443 -0.035813 -0.040497 4 C -0.040498 -0.035813 0.549443 4.803283 0.549539 -0.035818 5 C -0.035813 -0.040489 -0.035813 0.549539 4.803249 0.549447 6 C 0.549522 -0.035813 -0.040497 -0.035818 0.549447 4.803292 7 H 0.368521 -0.042226 0.004825 0.000600 0.004823 -0.042224 8 H -0.042225 0.368523 -0.042222 0.004823 0.000599 0.004824 9 H 0.004824 -0.042226 0.368522 -0.042219 0.004823 0.000600 10 H 0.000600 0.004823 -0.042225 0.368521 -0.042225 0.004824 11 H 0.004823 0.000599 0.004823 -0.042224 0.368523 -0.042222 12 H -0.042219 0.004823 0.000600 0.004824 -0.042226 0.368522 7 8 9 10 11 12 1 C 0.368521 -0.042225 0.004824 0.000600 0.004823 -0.042219 2 C -0.042226 0.368523 -0.042226 0.004823 0.000599 0.004823 3 C 0.004825 -0.042222 0.368522 -0.042225 0.004823 0.000600 4 C 0.000600 0.004823 -0.042219 0.368521 -0.042224 0.004824 5 C 0.004823 0.000599 0.004823 -0.042225 0.368523 -0.042226 6 C -0.042224 0.004824 0.000600 0.004824 -0.042222 0.368522 7 H 0.634495 -0.006449 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006449 0.634481 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634479 -0.006447 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006447 0.634495 -0.006449 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006449 0.634481 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634479 Mulliken atomic charges: 1 1 C -0.084457 2 C -0.084438 3 C -0.084458 4 C -0.084458 5 C -0.084439 6 C -0.084457 7 H 0.084445 8 H 0.084455 9 H 0.084454 10 H 0.084446 11 H 0.084455 12 H 0.084454 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000012 2 C 0.000016 3 C -0.000004 4 C -0.000013 5 C 0.000016 6 C -0.000003 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.015225 2 C -0.015235 3 C -0.015179 4 C -0.015226 5 C -0.015235 6 C -0.015179 7 H 0.015203 8 H 0.015221 9 H 0.015216 10 H 0.015203 11 H 0.015221 12 H 0.015216 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000022 2 C -0.000014 3 C 0.000037 4 C -0.000023 5 C -0.000014 6 C 0.000037 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): = 458.1503 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= -31.4738 ZZ= -38.5345 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3542 YY= 2.3532 ZZ= -4.7075 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0014 ZZZ= 0.0000 XYY= -0.0006 XXY= 0.0014 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7387 YYYY= -270.7255 ZZZZ= -39.9036 XXXY= -0.0018 XXXZ= -0.0002 YYYX= 0.0014 YYYZ= -0.0001 ZZZX= -0.0003 ZZZY= -0.0001 XXYY= -90.2424 XXZZ= -60.4279 YYZZ= -60.4243 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 2.032458207262D+02 E-N=-9.438600134011D+02 KE= 2.299427176586D+02 Exact polarizability: 71.791 0.000 71.789 0.000 0.000 21.425 Approx polarizability: 119.449 0.001 119.444 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 --- -8.7213 -8.5863 -3.8819 0.0007 0.0009 0.0011 Low frequencies --- 414.5002 414.5185 621.0668 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 -- 414.5002 414.5185 621.0668 Red. masses -- 2.9453 2.9447 6.0751 Frc consts -- 0.2981 0.2981 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 -0.15 0.00 0.00 0.19 0.11 0.14 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.04 0.34 -0.09 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.23 -0.08 -0.27 0.00 4 6 0.00 0.00 -0.15 0.00 0.00 0.19 -0.11 -0.14 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.04 -0.34 0.09 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 -0.23 0.08 0.27 0.00 7 1 0.00 0.00 -0.33 0.00 0.00 0.41 -0.23 0.00 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.08 0.35 0.01 0.00 9 1 0.00 0.00 -0.18 0.00 0.00 -0.49 -0.28 -0.11 0.00 10 1 0.00 0.00 -0.33 0.00 0.00 0.41 0.23 0.00 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.09 -0.35 -0.01 0.00 12 1 0.00 0.00 -0.19 0.00 0.00 -0.49 0.28 0.11 0.00 4 5 6 A A A Frequencies -- 621.1043 694.8231 718.3809 Red. masses -- 6.0751 1.0848 3.8771 Frc consts -- 1.3808 0.3086 1.1789 IR Inten -- 0.0000 74.2296 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.31 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.12 0.13 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.24 0.13 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.17 -0.31 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.12 -0.13 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.24 -0.13 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.08 0.34 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.07 -0.23 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.02 0.30 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.08 -0.34 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.07 0.23 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.02 -0.30 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.3326 865.4349 974.5994 Red. masses -- 1.2476 1.2476 1.3588 Frc consts -- 0.5504 0.5505 0.7604 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 0.00 0.00 0.00 0.09 0.00 0.00 -0.02 3 6 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.10 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 0.00 0.00 0.00 -0.09 0.00 0.00 -0.02 6 6 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 0.10 7 1 0.00 0.00 0.48 0.00 0.00 -0.31 0.00 0.00 0.42 8 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.00 0.00 0.12 9 1 0.00 0.00 -0.51 0.00 0.00 -0.26 0.00 0.00 -0.54 10 1 0.00 0.00 -0.48 0.00 0.00 0.31 0.00 0.00 0.42 11 1 0.00 0.00 0.03 0.00 0.00 0.57 0.00 0.00 0.12 12 1 0.00 0.00 0.51 0.00 0.00 0.26 0.00 0.00 -0.54 10 11 12 A A A Frequencies -- 974.7234 1013.3027 1017.8055 Red. masses -- 1.3586 1.2230 6.5562 Frc consts -- 0.7605 0.7399 4.0016 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 -0.10 0.00 0.00 0.06 0.29 -0.04 0.00 3 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.18 -0.23 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 -0.10 0.00 0.00 -0.06 0.29 -0.04 0.00 6 6 0.00 0.00 0.03 0.00 0.00 0.06 -0.18 -0.23 0.00 7 1 0.00 0.00 -0.38 0.00 0.00 0.40 -0.11 0.27 0.00 8 1 0.00 0.00 0.56 0.00 0.00 -0.40 0.28 -0.04 0.00 9 1 0.00 0.00 -0.18 0.00 0.00 0.40 -0.18 -0.23 0.00 10 1 0.00 0.00 -0.38 0.00 0.00 -0.40 -0.11 0.27 0.00 11 1 0.00 0.00 0.56 0.00 0.00 0.40 0.28 -0.04 0.00 12 1 0.00 0.00 -0.18 0.00 0.00 -0.40 -0.18 -0.23 0.00 13 14 15 A A A Frequencies -- 1019.6910 1066.5050 1066.5814 Red. masses -- 6.0144 1.6869 1.6866 Frc consts -- 3.6845 1.1305 1.1304 IR Inten -- 0.0000 3.3868 3.3889 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.26 0.00 -0.07 0.09 0.00 -0.06 -0.06 0.00 2 6 0.27 -0.04 0.00 -0.04 -0.08 0.00 0.11 -0.03 0.00 3 6 0.17 0.22 0.00 0.10 0.04 0.00 0.00 0.10 0.00 4 6 -0.10 0.26 0.00 -0.07 0.09 0.00 -0.06 -0.06 0.00 5 6 -0.27 0.04 0.00 -0.04 -0.08 0.00 0.11 -0.03 0.00 6 6 -0.17 -0.22 0.00 0.10 0.04 0.00 0.00 0.10 0.00 7 1 0.11 -0.28 0.00 -0.20 0.05 0.00 -0.46 -0.23 0.00 8 1 0.30 -0.04 0.00 -0.10 -0.52 0.00 0.11 -0.13 0.00 9 1 0.19 0.24 0.00 0.35 -0.15 0.00 -0.27 0.32 0.00 10 1 -0.11 0.28 0.00 -0.20 0.05 0.00 -0.46 -0.23 0.00 11 1 -0.30 0.04 0.00 -0.10 -0.52 0.00 0.11 -0.13 0.00 12 1 -0.19 -0.24 0.00 0.34 -0.15 0.00 -0.27 0.32 0.00 16 17 18 A A A Frequencies -- 1179.7198 1202.5428 1202.6159 Red. masses -- 1.0807 1.1345 1.1344 Frc consts -- 0.8862 0.9666 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 0.01 0.00 0.03 0.02 0.00 0.05 0.02 0.00 2 6 0.00 -0.03 0.00 0.01 0.03 0.00 -0.01 -0.06 0.00 3 6 -0.03 0.02 0.00 0.05 -0.04 0.00 -0.01 0.00 0.00 4 6 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.05 -0.02 0.00 5 6 0.00 -0.03 0.00 -0.01 -0.03 0.00 0.01 0.06 0.00 6 6 -0.03 0.02 0.00 -0.05 0.04 0.00 0.01 0.00 0.00 7 1 0.38 0.15 0.00 0.30 0.13 0.00 0.44 0.18 0.00 8 1 -0.06 -0.40 0.00 0.04 0.24 0.00 -0.07 -0.51 0.00 9 1 -0.32 0.25 0.00 0.45 -0.35 0.00 -0.04 0.03 0.00 10 1 0.38 0.15 0.00 -0.30 -0.13 0.00 -0.44 -0.18 0.00 11 1 -0.06 -0.40 0.00 -0.04 -0.24 0.00 0.07 0.51 0.00 12 1 -0.32 0.25 0.00 -0.45 0.35 0.00 0.04 -0.03 0.00 19 20 21 A A A Frequencies -- 1355.8110 1380.7237 1524.5297 Red. masses -- 6.6543 1.2476 2.0342 Frc consts -- 7.2069 1.4013 2.7856 IR Inten -- 0.0000 0.0000 6.6198 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 0.05 -0.08 0.00 2 6 0.04 0.29 0.00 -0.01 -0.06 0.00 0.05 0.13 0.00 3 6 0.23 -0.18 0.00 0.05 -0.04 0.00 -0.13 0.03 0.00 4 6 -0.27 -0.11 0.00 0.06 0.02 0.00 0.05 -0.08 0.00 5 6 0.04 0.29 0.00 0.01 0.06 0.00 0.05 0.13 0.00 6 6 0.23 -0.18 0.00 -0.05 0.04 0.00 -0.13 0.03 0.00 7 1 0.26 0.11 0.00 0.37 0.15 0.00 -0.02 -0.13 0.00 8 1 -0.04 -0.28 0.00 0.06 0.40 0.00 -0.02 -0.50 0.00 9 1 -0.23 0.18 0.00 -0.32 0.25 0.00 0.29 -0.32 0.00 10 1 0.26 0.11 0.00 -0.37 -0.15 0.00 -0.02 -0.13 0.00 11 1 -0.04 -0.28 0.00 -0.06 -0.40 0.00 -0.02 -0.50 0.00 12 1 -0.23 0.18 0.00 0.32 -0.25 0.00 0.29 -0.32 0.00 22 23 24 A A A Frequencies -- 1524.5671 1652.8025 1652.9425 Red. masses -- 2.0346 5.3872 5.3891 Frc consts -- 2.7862 8.6707 8.6752 IR Inten -- 6.6157 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.07 0.00 0.24 -0.03 0.00 0.20 0.19 0.00 2 6 -0.08 0.07 0.00 -0.12 0.13 0.00 -0.09 -0.30 0.00 3 6 0.03 -0.11 0.00 0.27 -0.18 0.00 0.04 0.15 0.00 4 6 0.13 0.07 0.00 -0.24 0.03 0.00 -0.20 -0.19 0.00 5 6 -0.08 0.07 0.00 0.12 -0.13 0.00 0.09 0.30 0.00 6 6 0.03 -0.12 0.00 -0.27 0.18 0.00 -0.04 -0.15 0.00 7 1 -0.50 -0.19 0.00 -0.20 -0.22 0.00 -0.33 -0.02 0.00 8 1 -0.13 -0.19 0.00 -0.18 -0.12 0.00 0.00 0.39 0.00 9 1 -0.32 0.13 0.00 -0.30 0.27 0.00 0.16 0.09 0.00 10 1 -0.50 -0.19 0.00 0.20 0.22 0.00 0.34 0.02 0.00 11 1 -0.13 -0.19 0.00 0.18 0.12 0.00 0.00 -0.39 0.00 12 1 -0.32 0.13 0.00 0.30 -0.27 0.00 -0.16 -0.09 0.00 25 26 27 A A A Frequencies -- 3171.2936 3180.8439 3180.8901 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4195 6.4833 6.4835 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 -0.03 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 0.00 3 6 0.02 0.03 0.00 -0.03 -0.04 0.00 0.01 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 -0.03 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 6 6 0.02 0.03 0.00 0.03 0.04 0.00 -0.01 -0.01 0.00 7 1 -0.15 0.38 0.00 -0.17 0.41 0.00 -0.14 0.34 0.00 8 1 0.40 -0.06 0.00 -0.10 0.01 0.00 0.56 -0.08 0.00 9 1 -0.25 -0.32 0.00 0.33 0.43 0.00 -0.12 -0.16 0.00 10 1 -0.15 0.38 0.00 0.16 -0.41 0.00 0.14 -0.34 0.00 11 1 0.40 -0.06 0.00 0.10 -0.01 0.00 -0.56 0.08 0.00 12 1 -0.25 -0.32 0.00 -0.33 -0.43 0.00 0.12 0.16 0.00 28 29 30 A A A Frequencies -- 3196.5166 3196.5717 3207.1351 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5939 6.5941 6.6646 IR Inten -- 46.6420 46.6253 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 2 6 0.01 0.00 0.00 0.05 -0.01 0.00 -0.04 0.01 0.00 3 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 4 6 -0.02 0.03 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 5 6 0.01 0.00 0.00 0.05 -0.01 0.00 0.04 -0.01 0.00 6 6 0.03 0.04 0.00 0.01 0.01 0.00 0.02 0.03 0.00 7 1 0.16 -0.40 0.00 -0.14 0.36 0.00 0.15 -0.38 0.00 8 1 -0.12 0.02 0.00 -0.56 0.08 0.00 0.40 -0.06 0.00 9 1 -0.34 -0.43 0.00 -0.11 -0.14 0.00 0.25 0.32 0.00 10 1 0.16 -0.40 0.00 -0.14 0.36 0.00 -0.15 0.38 0.00 11 1 -0.12 0.02 0.00 -0.56 0.08 0.00 -0.40 0.06 0.00 12 1 -0.34 -0.43 0.00 -0.11 -0.14 0.00 -0.25 -0.32 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 -- 317.17161 317.20125 634.37286 X 0.99906 -0.04339 0.00000 Y 0.04339 0.99906 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27308 0.27306 0.13653 Rotational constants (GHZ): 5.69011 5.68958 2.84492 Zero-point vibrational energy 264122.7 (Joules/Mol) 63.12685 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.37 596.40 893.58 893.63 999.69 (Kelvin) 1033.59 1245.02 1245.17 1402.23 1402.41 1457.91 1464.39 1467.11 1534.46 1534.57 1697.35 1730.19 1730.29 1950.71 1986.55 2193.46 2193.51 2378.01 2378.21 4562.78 4576.52 4576.59 4599.07 4599.15 4614.35 Zero-point correction= 0.100599 (Hartree/Particle) Thermal correction to Energy= 0.104987 Thermal correction to Enthalpy= 0.105931 Thermal correction to Gibbs Free Energy= 0.073137 Sum of electronic and zero-point Energies= -232.157604 Sum of electronic and thermal Energies= -232.153216 Sum of electronic and thermal Enthalpies= -232.152271 Sum of electronic and thermal Free Energies= -232.185066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.881 17.140 69.021 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.103 11.178 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 0.228707D-33 -33.640720 -77.460621 Total V=0 0.428084D+13 12.631529 29.085169 Vib (Bot) 0.933163D-46 -46.030043 -105.988090 Vib (Bot) 1 0.425391D+00 -0.371212 -0.854746 Vib (Bot) 2 0.425366D+00 -0.371237 -0.854804 Vib (V=0) 0.174665D+01 0.242206 0.557700 Vib (V=0) 1 0.115647D+01 0.063136 0.145375 Vib (V=0) 2 0.115646D+01 0.063130 0.145362 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904343D+05 4.956333 11.412379 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026583 0.000086077 -0.000001856 2 6 -0.000068952 0.000054005 0.000008435 3 6 0.000012392 -0.000088862 -0.000007872 4 6 -0.000057716 -0.000119992 0.000002550 5 6 0.000082084 0.000033821 0.000003906 6 6 0.000059155 0.000033464 -0.000003655 7 1 0.000012762 -0.000017822 -0.000000151 8 1 0.000021729 -0.000019579 -0.000001010 9 1 0.000017097 0.000015966 0.000000419 10 1 -0.000003139 0.000022463 -0.000000351 11 1 -0.000023639 0.000009766 -0.000000739 12 1 -0.000025192 -0.000009306 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119992 RMS 0.000040143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100655 RMS 0.000023350 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 --- 0.01717 0.01718 0.01821 0.02377 0.02378 Eigenvalues --- 0.02683 0.02831 0.02831 0.02889 0.10830 Eigenvalues --- 0.11339 0.11340 0.12105 0.12760 0.12761 Eigenvalues --- 0.19302 0.19496 0.19497 0.28734 0.35644 Eigenvalues --- 0.35645 0.35951 0.35964 0.35965 0.36164 Eigenvalues --- 0.41826 0.41833 0.47414 0.47425 0.51524 Angle between quadratic step and forces= 35.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007439 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00005 0.00000 0.00006 0.00006 2.63870 R2 2.63856 0.00004 0.00000 0.00013 0.00013 2.63869 R3 2.05296 -0.00002 0.00000 -0.00007 -0.00007 2.05289 R4 2.63848 0.00009 0.00000 0.00021 0.00021 2.63870 R5 2.05296 -0.00002 0.00000 -0.00007 -0.00007 2.05289 R6 2.63875 -0.00001 0.00000 -0.00006 -0.00006 2.63869 R7 2.05296 -0.00002 0.00000 -0.00006 -0.00006 2.05289 R8 2.63845 0.00010 0.00000 0.00025 0.00025 2.63870 R9 2.05296 -0.00002 0.00000 -0.00007 -0.00007 2.05289 R10 2.63867 0.00004 0.00000 0.00003 0.00003 2.63870 R11 2.05296 -0.00002 0.00000 -0.00007 -0.00007 2.05289 R12 2.05296 -0.00002 0.00000 -0.00006 -0.00006 2.05289 A1 2.09446 -0.00001 0.00000 -0.00007 -0.00007 2.09439 A2 2.09432 0.00001 0.00000 0.00009 0.00009 2.09441 A3 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09439 A4 2.09436 0.00001 0.00000 0.00004 0.00004 2.09440 A5 2.09425 0.00001 0.00000 0.00014 0.00014 2.09439 A6 2.09458 -0.00002 0.00000 -0.00018 -0.00018 2.09440 A7 2.09437 0.00000 0.00000 0.00003 0.00003 2.09440 A8 2.09442 0.00000 0.00000 -0.00004 -0.00004 2.09439 A9 2.09440 -0.00001 0.00000 0.00000 0.00000 2.09440 A10 2.09446 -0.00001 0.00000 -0.00007 -0.00007 2.09439 A11 2.09427 0.00001 0.00000 0.00012 0.00012 2.09439 A12 2.09445 0.00000 0.00000 -0.00005 -0.00005 2.09441 A13 2.09436 0.00001 0.00000 0.00004 0.00004 2.09440 A14 2.09438 0.00000 0.00000 0.00002 0.00002 2.09439 A15 2.09445 -0.00001 0.00000 -0.00006 -0.00006 2.09440 A16 2.09437 0.00000 0.00000 0.00003 0.00003 2.09440 A17 2.09453 -0.00002 0.00000 -0.00013 -0.00013 2.09440 A18 2.09429 0.00001 0.00000 0.00010 0.00010 2.09438 D1 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D2 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D3 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D7 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D10 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D11 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D12 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D13 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D14 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D19 -3.14155 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D22 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D23 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-3.968627D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3962 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0038 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9956 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0006 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9917 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0105 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9984 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0014 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0002 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0037 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.993 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9978 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9989 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0033 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9984 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0077 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9939 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0036 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9988 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9969 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0013 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9993 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9983 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0061 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9977 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9987 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0025 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0037 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0022 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0001 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0016 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0011 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.9984 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.9974 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0036 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 179.9983 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 179.9991 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\21-Jan-201 3\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq\\Benzene Frequency\\0,1\C,-0.523985,1.294189,0.000003\C,-1.38287 1,0.193289,-0.000034\C,-0.858887,-1.100884,0.000026\C,0.524038,-1.2941 68,-0.000006\C,1.382863,-0.193344,-0.000019\C,0.858842,1.100919,0.0000 24\H,-0.931727,2.301147,0.000008\H,-2.458762,0.343893,-0.00003\H,-1.52 7079,-1.957469,0.000035\H,0.931647,-2.301181,0.000004\H,2.458774,-0.34 3811,-0.000017\H,1.527146,1.957416,0.000041\\Version=EM64L-G09RevC.01\ State=1-A\HF=-232.2582029\RMSD=6.472e-09\RMSF=4.014e-05\ZeroPoint=0.10 0599\Thermal=0.1049873\Dipole=-0.0000003,0.0000022,0.0000096\DipoleDer iv=-0.0394662,-0.0687514,0.0000025,-0.0686371,0.1024161,0.0000021,0.00 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 14:02:13 2013.