Entering Link 1 = C:\G03W\l1.exe PID= 3752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Feb-2009 ****************************************** %chk=benzene.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- Benzene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 3 B8 2 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 H 6 B11 1 A10 2 D9 0 Variables: B1 1.40925 B2 1.40925 B3 1.40925 B4 1.40925 B5 1.40925 B6 1.09843 B7 1.09843 B8 1.09843 B9 1.09843 B10 1.09843 B11 1.09843 A1 119.99999 A2 119.99999 A3 120.00003 A4 120.00003 A5 119.99999 A6 120.00003 A7 119.99998 A8 119.99999 A9 120.00003 A10 120.00003 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4093 estimate D2E/DX2 ! ! R2 R(1,6) 1.4093 estimate D2E/DX2 ! ! R3 R(1,7) 1.0984 estimate D2E/DX2 ! ! R4 R(2,3) 1.4093 estimate D2E/DX2 ! ! R5 R(2,8) 1.0984 estimate D2E/DX2 ! ! R6 R(3,4) 1.4093 estimate D2E/DX2 ! ! R7 R(3,9) 1.0984 estimate D2E/DX2 ! ! R8 R(4,5) 1.4093 estimate D2E/DX2 ! ! R9 R(4,10) 1.0984 estimate D2E/DX2 ! ! R10 R(5,6) 1.4093 estimate D2E/DX2 ! ! R11 R(5,11) 1.0984 estimate D2E/DX2 ! ! R12 R(6,12) 1.0984 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.409251 3 6 0 1.220448 0.000000 2.113876 4 6 0 2.440895 0.000000 1.409250 5 6 0 2.440895 0.000000 0.000000 6 6 0 1.220446 0.000000 -0.704626 7 1 0 -0.951269 0.000000 -0.549215 8 1 0 -0.951269 0.000000 1.958466 9 1 0 1.220448 0.000000 3.212307 10 1 0 3.392164 0.000000 1.958466 11 1 0 3.392163 0.000000 -0.549216 12 1 0 1.220447 0.000000 -1.803057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409251 0.000000 3 C 2.440895 1.409252 0.000000 4 C 2.818502 2.440895 1.409251 0.000000 5 C 2.440895 2.818502 2.440894 1.409251 0.000000 6 C 1.409251 2.440894 2.818502 2.440895 1.409252 7 H 1.098431 2.177269 3.436337 3.916933 3.436337 8 H 2.177270 1.098431 2.177270 3.436337 3.916933 9 H 3.436337 2.177270 1.098431 2.177270 3.436336 10 H 3.916933 3.436337 2.177269 1.098431 2.177269 11 H 3.436337 3.916933 3.436336 2.177270 1.098431 12 H 2.177270 3.436336 3.916933 3.436337 2.177270 6 7 8 9 10 6 C 0.000000 7 H 2.177269 0.000000 8 H 3.436336 2.507682 0.000000 9 H 3.916933 4.343432 2.507682 0.000000 10 H 3.436337 5.015364 4.343432 2.507682 0.000000 11 H 2.177270 4.343432 5.015363 4.343432 2.507682 12 H 1.098431 2.507682 4.343432 5.015363 4.343432 11 12 11 H 0.000000 12 H 2.507682 0.000000 Stoichiometry C6H6 Framework group C6V[3SGV(C2H2)] Deg. of freedom 3 Full point group C6V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.409251 0.000000 2 6 0 1.220447 0.704626 0.000000 3 6 0 1.220447 -0.704626 0.000000 4 6 0 0.000000 -1.409251 0.000000 5 6 0 -1.220447 -0.704626 0.000000 6 6 0 -1.220447 0.704626 0.000000 7 1 0 0.000000 2.507682 0.000000 8 1 0 2.171716 1.253841 0.000000 9 1 0 2.171716 -1.253841 0.000000 10 1 0 0.000000 -2.507682 0.000000 11 1 0 -2.171716 -1.253841 0.000000 12 1 0 -2.171716 1.253841 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5837671 5.5837671 2.7918835 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 174 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.3211628559 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 6741 LenC2= 904 LenP2D= 5184. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T NBF= 20 13 13 20 NBsUse= 66 1.00D-06 NBFU= 20 13 13 20 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+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 Initial guess orbital symmetries: Occupied (A1) (E1) (E1) (E2) (E2) (B2) (A1) (E1) (E1) (E2) (E2) (A1) (B1) (B2) (E1) (E1) (A1) (E2) (E2) (E1) (E1) Virtual (E2) (E2) (B2) (A1) (E2) (E2) (E1) (E1) (B2) (E1) (E1) (E2) (E2) (B1) (A1) (E2) (E2) (E1) (E1) (E1) (E1) (A1) (E2) (E2) (B2) (A2) (B2) (A1) (B2) (E2) (E2) (E1) (E1) (A2) (E2) (E2) (B2) (A1) (E1) (E1) (E1) (E1) (E2) (E2) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 integrals in memory in canonical form, NReq= 4429061. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -232.212895911 A.U. after 10 cycles Convg = 0.1649D-09 -V/T = 2.0072 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E1) (E1) (E2) (E2) (B2) (A1) (E1) (E1) (E2) (E2) (A1) (B2) (B1) (E1) (E1) (A1) (E2) (E2) (E1) (E1) Virtual (E2) (E2) (A1) (B2) (E2) (E2) (E1) (E1) (B2) (E1) (E1) (B1) (A1) (E2) (E2) (E1) (E1) (E2) (E2) (B2) (A1) (E2) (E2) (E1) (E1) (A2) (B2) (A1) (E2) (E2) (B2) (E1) (E1) (A2) (E2) (E2) (B2) (A1) (E1) (E1) (E1) (E1) (E2) (E2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20072 -10.20052 -10.20052 -10.20002 -10.20002 Alpha occ. eigenvalues -- -10.19978 -0.85231 -0.74607 -0.74607 -0.60261 Alpha occ. eigenvalues -- -0.60261 -0.52204 -0.46198 -0.44577 -0.42287 Alpha occ. eigenvalues -- -0.42287 -0.36408 -0.34593 -0.34593 -0.25362 Alpha occ. eigenvalues -- -0.25362 Alpha virt. eigenvalues -- -0.00926 -0.00926 0.13340 0.14024 0.15157 Alpha virt. eigenvalues -- 0.15157 0.17545 0.17545 0.18993 0.24601 Alpha virt. eigenvalues -- 0.24601 0.28141 0.30519 0.31102 0.31102 Alpha virt. eigenvalues -- 0.36087 0.36087 0.38868 0.38868 0.41682 Alpha virt. eigenvalues -- 0.42606 0.42622 0.42622 0.48104 0.48104 Alpha virt. eigenvalues -- 0.48849 0.49480 0.56513 0.62588 0.62588 Alpha virt. eigenvalues -- 0.68486 0.68504 0.68504 0.77029 1.05535 Alpha virt. eigenvalues -- 1.05535 1.07871 1.14003 1.18059 1.18059 Alpha virt. eigenvalues -- 1.18761 1.18761 1.34428 1.34428 1.63077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045081 0.533073 -0.068091 -0.035657 -0.068091 0.533073 2 C 0.533073 5.045081 0.533073 -0.068091 -0.035657 -0.068091 3 C -0.068091 0.533073 5.045081 0.533073 -0.068091 -0.035657 4 C -0.035657 -0.068091 0.533073 5.045081 0.533073 -0.068091 5 C -0.068091 -0.035657 -0.068091 0.533073 5.045081 0.533073 6 C 0.533073 -0.068091 -0.035657 -0.068091 0.533073 5.045081 7 H 0.308311 -0.021756 0.005359 0.000016 0.005359 -0.021756 8 H -0.021756 0.308311 -0.021756 0.005359 0.000016 0.005359 9 H 0.005359 -0.021756 0.308311 -0.021756 0.005359 0.000016 10 H 0.000016 0.005359 -0.021756 0.308311 -0.021756 0.005359 11 H 0.005359 0.000016 0.005359 -0.021756 0.308311 -0.021756 12 H -0.021756 0.005359 0.000016 0.005359 -0.021756 0.308311 7 8 9 10 11 12 1 C 0.308311 -0.021756 0.005359 0.000016 0.005359 -0.021756 2 C -0.021756 0.308311 -0.021756 0.005359 0.000016 0.005359 3 C 0.005359 -0.021756 0.308311 -0.021756 0.005359 0.000016 4 C 0.000016 0.005359 -0.021756 0.308311 -0.021756 0.005359 5 C 0.005359 0.000016 0.005359 -0.021756 0.308311 -0.021756 6 C -0.021756 0.005359 0.000016 0.005359 -0.021756 0.308311 7 H 0.511492 -0.000888 -0.000086 0.000000 -0.000086 -0.000888 8 H -0.000888 0.511492 -0.000888 -0.000086 0.000000 -0.000086 9 H -0.000086 -0.000888 0.511492 -0.000888 -0.000086 0.000000 10 H 0.000000 -0.000086 -0.000888 0.511492 -0.000888 -0.000086 11 H -0.000086 0.000000 -0.000086 -0.000888 0.511492 -0.000888 12 H -0.000888 -0.000086 0.000000 -0.000086 -0.000888 0.511492 Mulliken atomic charges: 1 1 C -0.214922 2 C -0.214922 3 C -0.214922 4 C -0.214922 5 C -0.214922 6 C -0.214922 7 H 0.214922 8 H 0.214922 9 H 0.214922 10 H 0.214922 11 H 0.214922 12 H 0.214922 Sum of Mulliken charges= 0.00000 Atomic 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 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 465.9105 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= -30.9107 YY= -30.9107 ZZ= -40.2075 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0989 YY= 3.0989 ZZ= -6.1979 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= -264.2932 YYYY= -264.2932 ZZZZ= -46.4361 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.0977 XXZZ= -64.1968 YYZZ= -64.1968 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.013211628559D+02 E-N=-9.402596390321D+02 KE= 2.305624440279D+02 Symmetry A1 KE= 7.619366565785D+01 Symmetry A2 KE= 3.757307957837D+01 Symmetry B1 KE= 4.252589751077D+01 Symmetry B2 KE= 7.426980128095D+01 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 6741 LenC2= 904 LenP2D= 5184. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006082408 0.000000000 -0.003511678 2 6 -0.006082407 0.000000000 0.003511681 3 6 0.000000001 0.000000000 0.007023359 4 6 0.006082408 0.000000000 0.003511678 5 6 0.006082407 0.000000000 -0.003511681 6 6 -0.000000001 0.000000000 -0.007023359 7 1 0.006163671 0.000000000 0.003558596 8 1 0.006163670 0.000000000 -0.003558598 9 1 -0.000000001 0.000000000 -0.007117194 10 1 -0.006163671 0.000000000 -0.003558596 11 1 -0.006163670 0.000000000 0.003558598 12 1 0.000000001 0.000000000 0.007117194 ------------------------------------------------------------------- Cartesian Forces: Max 0.007117194 RMS 0.004082116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007117194 RMS 0.002372604 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01966 0.01966 0.01966 0.01966 0.01966 Eigenvalues --- 0.01966 0.01966 0.01966 0.01966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33856 0.33856 Eigenvalues --- 0.33856 0.33856 0.33856 0.33856 0.40259 Eigenvalues --- 0.40259 0.44121 0.44121 0.44121 0.44121 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.95443288D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00705989 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 2.66310 -0.00009 0.00000 -0.00021 -0.00021 2.66289 R2 2.66310 -0.00009 0.00000 -0.00021 -0.00021 2.66289 R3 2.07573 -0.00712 0.00000 -0.02097 -0.02097 2.05477 R4 2.66310 -0.00009 0.00000 -0.00021 -0.00021 2.66289 R5 2.07573 -0.00712 0.00000 -0.02097 -0.02097 2.05477 R6 2.66310 -0.00009 0.00000 -0.00021 -0.00021 2.66289 R7 2.07573 -0.00712 0.00000 -0.02097 -0.02097 2.05477 R8 2.66310 -0.00009 0.00000 -0.00021 -0.00021 2.66289 R9 2.07573 -0.00712 0.00000 -0.02097 -0.02097 2.05477 R10 2.66310 -0.00009 0.00000 -0.00021 -0.00021 2.66289 R11 2.07573 -0.00712 0.00000 -0.02097 -0.02097 2.05477 R12 2.07573 -0.00712 0.00000 -0.02097 -0.02097 2.05477 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007117 0.000450 NO RMS Force 0.002373 0.000300 NO Maximum Displacement 0.021179 0.001800 NO RMS Displacement 0.007060 0.001200 NO Predicted change in Energy=-4.489058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000097 0.000000 0.000056 2 6 0 0.000098 0.000000 1.409195 3 6 0 1.220448 0.000000 2.113764 4 6 0 2.440797 0.000000 1.409194 5 6 0 2.440797 0.000000 0.000056 6 6 0 1.220447 0.000000 -0.704513 7 1 0 -0.941563 0.000000 -0.543612 8 1 0 -0.941563 0.000000 1.952863 9 1 0 1.220448 0.000000 3.201100 10 1 0 3.382458 0.000000 1.952862 11 1 0 3.382458 0.000000 -0.543613 12 1 0 1.220447 0.000000 -1.791850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409139 0.000000 3 C 2.440700 1.409139 0.000000 4 C 2.818277 2.440700 1.409139 0.000000 5 C 2.440700 2.818277 2.440700 1.409139 0.000000 6 C 1.409139 2.440700 2.818277 2.440700 1.409139 7 H 1.087336 2.167990 3.425775 3.905613 3.425775 8 H 2.167990 1.087336 2.167990 3.425775 3.905613 9 H 3.425775 2.167990 1.087336 2.167990 3.425775 10 H 3.905613 3.425775 2.167990 1.087336 2.167990 11 H 3.425775 3.905613 3.425775 2.167990 1.087336 12 H 2.167990 3.425775 3.905613 3.425775 2.167990 6 7 8 9 10 6 C 0.000000 7 H 2.167990 0.000000 8 H 3.425775 2.496475 0.000000 9 H 3.905613 4.324021 2.496475 0.000000 10 H 3.425775 4.992950 4.324021 2.496475 0.000000 11 H 2.167990 4.324021 4.992950 4.324021 2.496475 12 H 1.087336 2.496475 4.324021 4.992950 4.324021 11 12 11 H 0.000000 12 H 2.496475 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H Omega: Change in point group or standard orientation. Old FWG=C06V [3SGV(C2H2)] New FWG=D06H [3C2'(H1C1.C1H1)] 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 1.409139 0.000000 2 6 0 1.220350 0.704569 0.000000 3 6 0 1.220350 -0.704569 0.000000 4 6 0 0.000000 -1.409139 0.000000 5 6 0 -1.220350 -0.704569 0.000000 6 6 0 -1.220350 0.704569 0.000000 7 1 0 0.000000 2.496475 0.000000 8 1 0 2.162011 1.248237 0.000000 9 1 0 2.162011 -1.248237 0.000000 10 1 0 0.000000 -2.496475 0.000000 11 1 0 -2.162011 -1.248237 0.000000 12 1 0 -2.162011 1.248237 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5949535 5.5949535 2.7974767 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 174 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.6435149565 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 24 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 6741 LenC2= 904 LenP2D= 5184. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T NBF= 16 11 2 4 2 4 16 11 NBsUse= 66 1.00D-06 NBFU= 16 11 2 4 2 4 16 11 Initial guess read from the read-write file: Initial guess 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) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (E1U) (E1U) (B2U) (A2U) (E2G) (E2G) (E1G) (E1G) (E2G) (E2G) (B1U) (A1G) (E2U) (E2U) (E1U) (E1U) (A2G) (B2G) (A1G) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E1U) (E1U) (E2G) (E2G) (B1U) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+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 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. Keep R1 integrals in memory in canonical form, NReq= 4429313. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -232.213329267 A.U. after 9 cycles Convg = 0.2854D-09 -V/T = 2.0068 S**2 = 0.0000 24 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 6741 LenC2= 904 LenP2D= 5184. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219867 0.000000000 0.000126940 2 6 0.000219867 0.000000000 -0.000126940 3 6 0.000000000 0.000000000 -0.000253880 4 6 -0.000219867 0.000000000 -0.000126940 5 6 -0.000219867 0.000000000 0.000126940 6 6 0.000000000 0.000000000 0.000253880 7 1 -0.000265756 0.000000000 -0.000153434 8 1 -0.000265756 0.000000000 0.000153434 9 1 0.000000000 0.000000000 0.000306868 10 1 0.000265756 0.000000000 0.000153434 11 1 0.000265756 0.000000000 -0.000153434 12 1 0.000000000 0.000000000 -0.000306868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306868 RMS 0.000162595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000306868 RMS 0.000103803 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.65D-01 RLast= 5.14D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01966 0.01966 0.01966 0.01966 0.01966 Eigenvalues --- 0.01966 0.01966 0.01966 0.01966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33856 0.33856 Eigenvalues --- 0.33856 0.33856 0.33856 0.35399 0.40259 Eigenvalues --- 0.40259 0.44121 0.44121 0.44121 0.44136 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.00419217D-08. Quartic linear search produced a step of -0.04016. Iteration 1 RMS(Cart)= 0.00032063 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 2.66289 0.00005 0.00001 0.00011 0.00012 2.66300 R2 2.66289 0.00005 0.00001 0.00011 0.00012 2.66300 R3 2.05477 0.00031 0.00084 0.00000 0.00084 2.05561 R4 2.66289 0.00005 0.00001 0.00011 0.00012 2.66300 R5 2.05477 0.00031 0.00084 0.00000 0.00084 2.05561 R6 2.66289 0.00005 0.00001 0.00011 0.00012 2.66300 R7 2.05477 0.00031 0.00084 0.00000 0.00084 2.05561 R8 2.66289 0.00005 0.00001 0.00011 0.00012 2.66300 R9 2.05477 0.00031 0.00084 0.00000 0.00084 2.05561 R10 2.66289 0.00005 0.00001 0.00011 0.00012 2.66300 R11 2.05477 0.00031 0.00084 0.00000 0.00084 2.05561 R12 2.05477 0.00031 0.00084 0.00000 0.00084 2.05561 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.000955 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-8.147061D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4091 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4091 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0873 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.4091 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0873 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.4091 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0873 -DE/DX = 0.0003 ! ! R8 R(4,5) 1.4091 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0873 -DE/DX = 0.0003 ! ! R10 R(5,6) 1.4091 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0873 -DE/DX = 0.0003 ! ! R12 R(6,12) 1.0873 -DE/DX = 0.0003 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000097 0.000000 0.000056 2 6 0 0.000098 0.000000 1.409195 3 6 0 1.220448 0.000000 2.113764 4 6 0 2.440797 0.000000 1.409194 5 6 0 2.440797 0.000000 0.000056 6 6 0 1.220447 0.000000 -0.704513 7 1 0 -0.941563 0.000000 -0.543612 8 1 0 -0.941563 0.000000 1.952863 9 1 0 1.220448 0.000000 3.201100 10 1 0 3.382458 0.000000 1.952862 11 1 0 3.382458 0.000000 -0.543613 12 1 0 1.220447 0.000000 -1.791850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409139 0.000000 3 C 2.440700 1.409139 0.000000 4 C 2.818277 2.440700 1.409139 0.000000 5 C 2.440700 2.818277 2.440700 1.409139 0.000000 6 C 1.409139 2.440700 2.818277 2.440700 1.409139 7 H 1.087336 2.167990 3.425775 3.905613 3.425775 8 H 2.167990 1.087336 2.167990 3.425775 3.905613 9 H 3.425775 2.167990 1.087336 2.167990 3.425775 10 H 3.905613 3.425775 2.167990 1.087336 2.167990 11 H 3.425775 3.905613 3.425775 2.167990 1.087336 12 H 2.167990 3.425775 3.905613 3.425775 2.167990 6 7 8 9 10 6 C 0.000000 7 H 2.167990 0.000000 8 H 3.425775 2.496475 0.000000 9 H 3.905613 4.324021 2.496475 0.000000 10 H 3.425775 4.992950 4.324021 2.496475 0.000000 11 H 2.167990 4.324021 4.992950 4.324021 2.496475 12 H 1.087336 2.496475 4.324021 4.992950 4.324021 11 12 11 H 0.000000 12 H 2.496475 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H 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 1.409139 0.000000 2 6 0 1.220350 0.704569 0.000000 3 6 0 1.220350 -0.704569 0.000000 4 6 0 0.000000 -1.409139 0.000000 5 6 0 -1.220350 -0.704569 0.000000 6 6 0 -1.220350 0.704569 0.000000 7 1 0 0.000000 2.496475 0.000000 8 1 0 2.162011 1.248237 0.000000 9 1 0 2.162011 -1.248237 0.000000 10 1 0 0.000000 -2.496475 0.000000 11 1 0 -2.162011 -1.248237 0.000000 12 1 0 -2.162011 1.248237 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5949535 5.5949535 2.7974767 ********************************************************************** 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) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (E1U) (E1U) (B2U) (A2U) (E2G) (E2G) (E1G) (E1G) (E2G) (E2G) (B1U) (A1G) (E2U) (E2U) (E1U) (E1U) (A2G) (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.19924 -10.19903 -10.19903 -10.19853 -10.19853 Alpha occ. eigenvalues -- -10.19829 -0.85199 -0.74654 -0.74654 -0.60396 Alpha occ. eigenvalues -- -0.60396 -0.52397 -0.46512 -0.44535 -0.42402 Alpha occ. eigenvalues -- -0.42402 -0.36364 -0.34673 -0.34673 -0.25322 Alpha occ. eigenvalues -- -0.25322 Alpha virt. eigenvalues -- -0.00896 -0.00896 0.13932 0.14052 0.15205 Alpha virt. eigenvalues -- 0.15205 0.17818 0.17818 0.19268 0.24864 Alpha virt. eigenvalues -- 0.24864 0.28178 0.30558 0.31559 0.31559 Alpha virt. eigenvalues -- 0.36121 0.36121 0.38585 0.38585 0.41769 Alpha virt. eigenvalues -- 0.42478 0.42666 0.42666 0.48146 0.48146 Alpha virt. eigenvalues -- 0.48926 0.49542 0.56390 0.62584 0.62584 Alpha virt. eigenvalues -- 0.68280 0.68280 0.68734 0.77122 1.06123 Alpha virt. eigenvalues -- 1.06123 1.08766 1.15176 1.18398 1.18398 Alpha virt. eigenvalues -- 1.19668 1.19668 1.34799 1.34799 1.62727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046672 0.534244 -0.068826 -0.035119 -0.068826 0.534244 2 C 0.534244 5.046672 0.534244 -0.068826 -0.035119 -0.068826 3 C -0.068826 0.534244 5.046672 0.534244 -0.068826 -0.035119 4 C -0.035119 -0.068826 0.534244 5.046672 0.534244 -0.068826 5 C -0.068826 -0.035119 -0.068826 0.534244 5.046672 0.534244 6 C 0.534244 -0.068826 -0.035119 -0.068826 0.534244 5.046672 7 H 0.309113 -0.021643 0.005431 -0.000011 0.005431 -0.021643 8 H -0.021643 0.309113 -0.021643 0.005431 -0.000011 0.005431 9 H 0.005431 -0.021643 0.309113 -0.021643 0.005431 -0.000011 10 H -0.000011 0.005431 -0.021643 0.309113 -0.021643 0.005431 11 H 0.005431 -0.000011 0.005431 -0.021643 0.309113 -0.021643 12 H -0.021643 0.005431 -0.000011 0.005431 -0.021643 0.309113 7 8 9 10 11 12 1 C 0.309113 -0.021643 0.005431 -0.000011 0.005431 -0.021643 2 C -0.021643 0.309113 -0.021643 0.005431 -0.000011 0.005431 3 C 0.005431 -0.021643 0.309113 -0.021643 0.005431 -0.000011 4 C -0.000011 0.005431 -0.021643 0.309113 -0.021643 0.005431 5 C 0.005431 -0.000011 0.005431 -0.021643 0.309113 -0.021643 6 C -0.021643 0.005431 -0.000011 0.005431 -0.021643 0.309113 7 H 0.505698 -0.000632 -0.000088 0.000000 -0.000088 -0.000632 8 H -0.000632 0.505698 -0.000632 -0.000088 0.000000 -0.000088 9 H -0.000088 -0.000632 0.505698 -0.000632 -0.000088 0.000000 10 H 0.000000 -0.000088 -0.000632 0.505698 -0.000632 -0.000088 11 H -0.000088 0.000000 -0.000088 -0.000632 0.505698 -0.000632 12 H -0.000632 -0.000088 0.000000 -0.000088 -0.000632 0.505698 Mulliken atomic charges: 1 1 C -0.219066 2 C -0.219066 3 C -0.219066 4 C -0.219066 5 C -0.219066 6 C -0.219066 7 H 0.219066 8 H 0.219066 9 H 0.219066 10 H 0.219066 11 H 0.219066 12 H 0.219066 Sum of Mulliken charges= 0.00000 Atomic 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 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 464.5370 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= -30.8545 YY= -30.8545 ZZ= -40.1434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0963 YY= 3.0963 ZZ= -6.1926 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= -263.0687 YYYY= -263.0687 ZZZZ= -46.3695 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.6896 XXZZ= -63.8379 YYZZ= -63.8379 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.016435149565D+02 E-N=-9.409746719078D+02 KE= 2.306487599799D+02 Symmetry AG KE= 7.436076899113D+01 Symmetry B1G KE= 3.759029286103D+01 Symmetry B2G KE= 2.232635674808D+00 Symmetry B3G KE= 2.232635674808D+00 Symmetry AU KE=-8.464488480116D-18 Symmetry B1U KE= 1.860330114332D+00 Symmetry B2U KE= 7.206702750660D+01 Symmetry B3U KE= 4.030506915723D+01 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,3,B8,2,A7,1,D6,0 H,4,B9,3,A8,2,D7,0 H,5,B10,4,A9,3,D8,0 H,6,B11,1,A10,2,D9,0 Variables: B1=1.40913869 B2=1.40913869 B3=1.40913869 B4=1.40913869 B5=1.40913869 B6=1.08733608 B7=1.08733608 B8=1.08733608 B9=1.08733608 B10=1.08733608 B11=1.08733608 A1=120. A2=120. A3=120. A4=120. A5=120. A6=120. A7=120. A8=120. A9=120. A10=120. D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|C6H6|PCUSER|13-Feb-2009|0||# opt b3ly p/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Benzene||0,1|C ,0.000097312,0.,0.0000560804|C,0.0000975729,0.,1.4091947676|C,1.220447 6039,0.,2.1137638853|C,2.440797374,0.,1.4091943158|C,2.4407971132,0.,0 .0000556286|C,1.2204470822,0.,-0.7045134891|H,-0.9415634544,0.,-0.5436 117841|H,-0.9415629923,0.,1.9528629808|H,1.2204478052,0.,3.2010999631| H,3.3824581404,0.,1.9528621804|H,3.3824576783,0.,-0.5436125846|H,1.220 4468809,0.,-1.7918495668||Version=IA32W-G03RevE.01|State=1-A1G|HF=-232 .2133293|RMSD=2.854e-010|RMSF=1.626e-004|Thermal=0.|Dipole=0.,0.,0.|PG =D06H [3C2'(H1C1.C1H1)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 13 12:58:45 2009.