Entering Link 1 = C:\G03W\l1.exe PID= 2500. 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 10-Mar-2011 ****************************************** %chk=BENZENEFIRSTOPTIMISATION.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------- # opt=maxcycle=50 b3lyp/lanl2mb geom=connectivity ------------------------------------------------- 1/6=50,14=-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=2,11=2,16=1,25=1,30=1,74=-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; 1/6=50,14=-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=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-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 First Optimisation -------------------------- 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 1.39499 B2 1.39499 B3 1.39499 B4 1.39499 B5 1.39499 B6 1.09961 B7 1.09961 B8 1.09961 B9 1.09961 B10 1.09961 B11 1.09961 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.395 estimate D2E/DX2 ! ! R2 R(1,6) 1.395 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.395 estimate D2E/DX2 ! ! R5 R(2,8) 1.0996 estimate D2E/DX2 ! ! R6 R(3,4) 1.395 estimate D2E/DX2 ! ! R7 R(3,9) 1.0996 estimate D2E/DX2 ! ! R8 R(4,5) 1.395 estimate D2E/DX2 ! ! R9 R(4,10) 1.0996 estimate D2E/DX2 ! ! R10 R(5,6) 1.395 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 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= 50 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 1.394991 3 6 0 1.208097 0.000000 2.092486 4 6 0 2.416195 0.000000 1.394991 5 6 0 2.416195 0.000000 0.000000 6 6 0 1.208097 0.000000 -0.697495 7 1 0 -0.952290 0.000000 -0.549805 8 1 0 -0.952290 0.000000 1.944796 9 1 0 1.208097 0.000000 3.192096 10 1 0 3.368485 0.000000 1.944796 11 1 0 3.368485 0.000000 -0.549805 12 1 0 1.208097 0.000000 -1.797106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394991 0.000000 3 C 2.416195 1.394991 0.000000 4 C 2.789981 2.416195 1.394991 0.000000 5 C 2.416195 2.789981 2.416195 1.394991 0.000000 6 C 1.394991 2.416195 2.789981 2.416195 1.394991 7 H 1.099610 2.165430 3.413060 3.889592 3.413060 8 H 2.165430 1.099610 2.165430 3.413060 3.889592 9 H 3.413060 2.165430 1.099610 2.165430 3.413060 10 H 3.889592 3.413060 2.165430 1.099610 2.165430 11 H 3.413060 3.889592 3.413060 2.165430 1.099610 12 H 2.165430 3.413060 3.889592 3.413060 2.165430 6 7 8 9 10 6 C 0.000000 7 H 2.165430 0.000000 8 H 3.413060 2.494601 0.000000 9 H 3.889592 4.320776 2.494601 0.000000 10 H 3.413060 4.989202 4.320776 2.494601 0.000000 11 H 2.165430 4.320776 4.989202 4.320776 2.494601 12 H 1.099610 2.494601 4.320776 4.989202 4.320776 11 12 11 H 0.000000 12 H 2.494601 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 1.394991 0.000000 2 6 0 1.208097 0.697495 0.000000 3 6 0 1.208097 -0.697495 0.000000 4 6 0 0.000000 -1.394991 0.000000 5 6 0 -1.208097 -0.697495 0.000000 6 6 0 -1.208097 0.697495 0.000000 7 1 0 0.000000 2.494601 0.000000 8 1 0 2.160388 1.247300 0.000000 9 1 0 2.160388 -1.247300 0.000000 10 1 0 0.000000 -2.494601 0.000000 11 1 0 -2.160388 -1.247300 0.000000 12 1 0 -2.160388 1.247300 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6866485 5.6866485 2.8433242 Standard basis: LANL2MB (5D, 7F) There are 9 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 6 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. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0352964943 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= 171 NPrTT= 1539 LenC2= 172 LenP2D= 1320. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 36 RedAO= T NBF= 9 6 1 2 1 2 9 6 NBsUse= 36 1.00D-06 NBFU= 9 6 1 2 1 2 9 6 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (E2G) (E2G) (A2G) (B1U) The electronic state of the initial guess is 1-A1G. 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 integrals in memory in canonical form, NReq= 1997458. 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) = -229.406623381 A.U. after 8 cycles Convg = 0.2319D-08 -V/T = 2.0168 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2G) (E2G) (E1U) (E1U) (A2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.00646 -10.00611 -10.00611 -10.00551 -10.00551 Alpha occ. eigenvalues -- -10.00504 -0.80768 -0.70070 -0.70070 -0.55851 Alpha occ. eigenvalues -- -0.55851 -0.48234 -0.42050 -0.39587 -0.37760 Alpha occ. eigenvalues -- -0.37760 -0.31616 -0.29720 -0.29720 -0.19580 Alpha occ. eigenvalues -- -0.19580 Alpha virt. eigenvalues -- 0.09196 0.09196 0.25805 0.33571 0.39218 Alpha virt. eigenvalues -- 0.39218 0.45392 0.46789 0.46789 0.58794 Alpha virt. eigenvalues -- 0.58794 0.60443 0.60443 0.76290 0.81594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.798935 0.505327 -0.029863 -0.012364 -0.029863 0.505327 2 C 0.505327 4.798935 0.505327 -0.029863 -0.012364 -0.029863 3 C -0.029863 0.505327 4.798935 0.505327 -0.029863 -0.012364 4 C -0.012364 -0.029863 0.505327 4.798935 0.505327 -0.029863 5 C -0.029863 -0.012364 -0.029863 0.505327 4.798935 0.505327 6 C 0.505327 -0.029863 -0.012364 -0.029863 0.505327 4.798935 7 H 0.389214 -0.025303 0.001451 0.000036 0.001451 -0.025303 8 H -0.025303 0.389214 -0.025303 0.001451 0.000036 0.001451 9 H 0.001451 -0.025303 0.389214 -0.025303 0.001451 0.000036 10 H 0.000036 0.001451 -0.025303 0.389214 -0.025303 0.001451 11 H 0.001451 0.000036 0.001451 -0.025303 0.389214 -0.025303 12 H -0.025303 0.001451 0.000036 0.001451 -0.025303 0.389214 7 8 9 10 11 12 1 C 0.389214 -0.025303 0.001451 0.000036 0.001451 -0.025303 2 C -0.025303 0.389214 -0.025303 0.001451 0.000036 0.001451 3 C 0.001451 -0.025303 0.389214 -0.025303 0.001451 0.000036 4 C 0.000036 0.001451 -0.025303 0.389214 -0.025303 0.001451 5 C 0.001451 0.000036 0.001451 -0.025303 0.389214 -0.025303 6 C -0.025303 0.001451 0.000036 0.001451 -0.025303 0.389214 7 H 0.587017 -0.003770 -0.000034 0.000002 -0.000034 -0.003770 8 H -0.003770 0.587017 -0.003770 -0.000034 0.000002 -0.000034 9 H -0.000034 -0.003770 0.587017 -0.003770 -0.000034 0.000002 10 H 0.000002 -0.000034 -0.003770 0.587017 -0.003770 -0.000034 11 H -0.000034 0.000002 -0.000034 -0.003770 0.587017 -0.003770 12 H -0.003770 -0.000034 0.000002 -0.000034 -0.003770 0.587017 Mulliken atomic charges: 1 1 C -0.079043 2 C -0.079043 3 C -0.079043 4 C -0.079043 5 C -0.079043 6 C -0.079043 7 H 0.079043 8 H 0.079043 9 H 0.079043 10 H 0.079043 11 H 0.079043 12 H 0.079043 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): = 454.7806 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= -30.3599 YY= -30.3599 ZZ= -35.1396 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5932 YY= 1.5932 ZZ= -3.1865 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= -254.0903 YYYY= -254.0903 ZZZZ= -28.5422 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.6968 XXZZ= -53.8551 YYZZ= -53.8551 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.030352964943D+02 E-N=-9.368761055695D+02 KE= 2.256142186331D+02 Symmetry AG KE= 7.228687774957D+01 Symmetry B1G KE= 3.649999414306D+01 Symmetry B2G KE= 2.645989281200D+00 Symmetry B3G KE= 2.645989281200D+00 Symmetry AU KE= 5.355518828223D-16 Symmetry B1U KE= 2.167725241231D+00 Symmetry B2U KE= 7.018299730661D+01 Symmetry B3U KE= 3.918464563021D+01 24 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 172 LenP2D= 1320. 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 -0.014652299 0.000000000 -0.008459509 2 6 -0.014652299 0.000000000 0.008459509 3 6 0.000000000 0.000000000 0.016919018 4 6 0.014652299 0.000000000 0.008459509 5 6 0.014652299 0.000000000 -0.008459509 6 6 0.000000000 0.000000000 -0.016919018 7 1 0.000993100 0.000000000 0.000573367 8 1 0.000993100 0.000000000 -0.000573367 9 1 0.000000000 0.000000000 -0.001146733 10 1 -0.000993100 0.000000000 -0.000573367 11 1 -0.000993100 0.000000000 0.000573367 12 1 0.000000000 0.000000000 0.001146733 ------------------------------------------------------------------- Cartesian Forces: Max 0.016919018 RMS 0.006923007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015772285 RMS 0.005271306 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33725 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.33725 0.42118 Eigenvalues --- 0.42118 0.46461 0.46461 0.46461 0.46461 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=-3.21367987D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01512003 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 2.63615 0.01577 0.00000 0.03371 0.03371 2.66986 R2 2.63615 0.01577 0.00000 0.03371 0.03371 2.66986 R3 2.07796 -0.00115 0.00000 -0.00337 -0.00337 2.07459 R4 2.63615 0.01577 0.00000 0.03371 0.03371 2.66986 R5 2.07796 -0.00115 0.00000 -0.00337 -0.00337 2.07459 R6 2.63615 0.01577 0.00000 0.03371 0.03371 2.66986 R7 2.07796 -0.00115 0.00000 -0.00337 -0.00337 2.07459 R8 2.63615 0.01577 0.00000 0.03371 0.03371 2.66986 R9 2.07796 -0.00115 0.00000 -0.00337 -0.00337 2.07459 R10 2.63615 0.01577 0.00000 0.03371 0.03371 2.66986 R11 2.07796 -0.00115 0.00000 -0.00337 -0.00337 2.07459 R12 2.07796 -0.00115 0.00000 -0.00337 -0.00337 2.07459 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 0.015772 0.000450 NO RMS Force 0.005271 0.000300 NO Maximum Displacement 0.033714 0.001800 NO RMS Displacement 0.015120 0.001200 NO Predicted change in Energy=-1.617907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015451 0.000000 -0.008920 2 6 0 -0.015451 0.000000 1.403911 3 6 0 1.208097 0.000000 2.110327 4 6 0 2.431645 0.000000 1.403911 5 6 0 2.431645 0.000000 -0.008920 6 6 0 1.208097 0.000000 -0.715336 7 1 0 -0.966198 0.000000 -0.557834 8 1 0 -0.966198 0.000000 1.952825 9 1 0 1.208097 0.000000 3.208155 10 1 0 3.382392 0.000000 1.952825 11 1 0 3.382392 0.000000 -0.557834 12 1 0 1.208097 0.000000 -1.813164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412831 0.000000 3 C 2.447096 1.412831 0.000000 4 C 2.825663 2.447096 1.412831 0.000000 5 C 2.447096 2.825663 2.447096 1.412831 0.000000 6 C 1.412831 2.447096 2.825663 2.447096 1.412831 7 H 1.097828 2.179992 3.441895 3.923491 3.441895 8 H 2.179992 1.097828 2.179992 3.441895 3.923491 9 H 3.441895 2.179992 1.097828 2.179992 3.441895 10 H 3.923491 3.441895 2.179992 1.097828 2.179992 11 H 3.441895 3.923491 3.441895 2.179992 1.097828 12 H 2.179992 3.441895 3.923491 3.441895 2.179992 6 7 8 9 10 6 C 0.000000 7 H 2.179992 0.000000 8 H 3.441895 2.510659 0.000000 9 H 3.923491 4.348590 2.510659 0.000000 10 H 3.441895 5.021319 4.348590 2.510659 0.000000 11 H 2.179992 4.348590 5.021319 4.348590 2.510659 12 H 1.097828 2.510659 4.348590 5.021319 4.348590 11 12 11 H 0.000000 12 H 2.510659 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 1.412831 0.000000 2 6 0 1.223548 0.706416 0.000000 3 6 0 1.223548 -0.706416 0.000000 4 6 0 0.000000 -1.412831 0.000000 5 6 0 -1.223548 -0.706416 0.000000 6 6 0 -1.223548 0.706416 0.000000 7 1 0 0.000000 2.510659 0.000000 8 1 0 2.174295 1.255330 0.000000 9 1 0 2.174295 -1.255330 0.000000 10 1 0 0.000000 -2.510659 0.000000 11 1 0 -2.174295 -1.255330 0.000000 12 1 0 -2.174295 1.255330 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5586520 5.5586520 2.7793260 Standard basis: LANL2MB (5D, 7F) There are 9 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 6 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. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.9044467200 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= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1317. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 36 RedAO= T NBF= 9 6 1 2 1 2 9 6 NBsUse= 36 1.00D-06 NBFU= 9 6 1 2 1 2 9 6 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2G) (E2G) (E1U) (E1U) (A2G) (B1U) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1997458. 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) = -229.407811946 A.U. after 8 cycles Convg = 0.2372D-08 -V/T = 2.0175 S**2 = 0.0000 24 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1317. 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 0.003685253 0.000000000 0.002127682 2 6 0.003685253 0.000000000 -0.002127682 3 6 0.000000000 0.000000000 -0.004255363 4 6 -0.003685253 0.000000000 -0.002127682 5 6 -0.003685253 0.000000000 0.002127682 6 6 0.000000000 0.000000000 0.004255363 7 1 -0.000403629 0.000000000 -0.000233035 8 1 -0.000403629 0.000000000 0.000233035 9 1 0.000000000 0.000000000 0.000466070 10 1 0.000403629 0.000000000 0.000233035 11 1 0.000403629 0.000000000 -0.000233035 12 1 0.000000000 0.000000000 -0.000466070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255363 RMS 0.001747634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003789293 RMS 0.001272616 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.35D-01 RLast= 8.30D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33725 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.33793 0.42208 Eigenvalues --- 0.42208 0.46461 0.46461 0.46461 0.57963 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=-4.29787428D-07. Quartic linear search produced a step of -0.20180. Iteration 1 RMS(Cart)= 0.00293331 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 2.66986 -0.00379 -0.00680 0.00004 -0.00677 2.66310 R2 2.66986 -0.00379 -0.00680 0.00004 -0.00677 2.66310 R3 2.07459 0.00047 0.00068 0.00046 0.00114 2.07573 R4 2.66986 -0.00379 -0.00680 0.00004 -0.00677 2.66310 R5 2.07459 0.00047 0.00068 0.00046 0.00114 2.07573 R6 2.66986 -0.00379 -0.00680 0.00004 -0.00677 2.66310 R7 2.07459 0.00047 0.00068 0.00046 0.00114 2.07573 R8 2.66986 -0.00379 -0.00680 0.00004 -0.00677 2.66310 R9 2.07459 0.00047 0.00068 0.00046 0.00114 2.07573 R10 2.66986 -0.00379 -0.00680 0.00004 -0.00677 2.66310 R11 2.07459 0.00047 0.00068 0.00046 0.00114 2.07573 R12 2.07459 0.00047 0.00068 0.00046 0.00114 2.07573 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 0.003789 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.006766 0.001800 NO RMS Displacement 0.002933 0.001200 NO Predicted change in Energy=-7.555731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012350 0.000000 -0.007130 2 6 0 -0.012350 0.000000 1.402121 3 6 0 1.208097 0.000000 2.106747 4 6 0 2.428545 0.000000 1.402121 5 6 0 2.428545 0.000000 -0.007130 6 6 0 1.208097 0.000000 -0.711756 7 1 0 -0.963619 0.000000 -0.556345 8 1 0 -0.963619 0.000000 1.951336 9 1 0 1.208097 0.000000 3.205177 10 1 0 3.379813 0.000000 1.951336 11 1 0 3.379813 0.000000 -0.556345 12 1 0 1.208097 0.000000 -1.810186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409251 0.000000 3 C 2.440895 1.409251 0.000000 4 C 2.818503 2.440895 1.409251 0.000000 5 C 2.440895 2.818503 2.440895 1.409251 0.000000 6 C 1.409251 2.440895 2.818503 2.440895 1.409251 7 H 1.098430 2.177270 3.436337 3.916933 3.436337 8 H 2.177270 1.098430 2.177270 3.436337 3.916933 9 H 3.436337 2.177270 1.098430 2.177270 3.436337 10 H 3.916933 3.436337 2.177270 1.098430 2.177270 11 H 3.436337 3.916933 3.436337 2.177270 1.098430 12 H 2.177270 3.436337 3.916933 3.436337 2.177270 6 7 8 9 10 6 C 0.000000 7 H 2.177270 0.000000 8 H 3.436337 2.507682 0.000000 9 H 3.916933 4.343432 2.507682 0.000000 10 H 3.436337 5.015363 4.343432 2.507682 0.000000 11 H 2.177270 4.343432 5.015363 4.343432 2.507682 12 H 1.098430 2.507682 4.343432 5.015363 4.343432 11 12 11 H 0.000000 12 H 2.507682 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 1.409251 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): 5.5837656 5.5837656 2.7918828 Standard basis: LANL2MB (5D, 7F) There are 9 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 6 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. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.3211458391 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= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1317. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 36 RedAO= T NBF= 9 6 1 2 1 2 9 6 NBsUse= 36 1.00D-06 NBFU= 9 6 1 2 1 2 9 6 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2G) (E2G) (E1U) (E1U) (A2G) (B1U) 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 integrals in memory in canonical form, NReq= 1997458. SCF Done: E(RB+HF-LYP) = -229.407890582 A.U. after 5 cycles Convg = 0.1151D-08 -V/T = 2.0174 S**2 = 0.0000 24 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1317. 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 -0.000043606 0.000000000 -0.000025176 2 6 -0.000043606 0.000000000 0.000025176 3 6 0.000000000 0.000000000 0.000050352 4 6 0.000043606 0.000000000 0.000025176 5 6 0.000043606 0.000000000 -0.000025176 6 6 0.000000000 0.000000000 -0.000050352 7 1 0.000047234 0.000000000 0.000027271 8 1 0.000047234 0.000000000 -0.000027271 9 1 0.000000000 0.000000000 -0.000054541 10 1 -0.000047234 0.000000000 -0.000027271 11 1 -0.000047234 0.000000000 0.000027271 12 1 0.000000000 0.000000000 0.000054541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054541 RMS 0.000030304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054541 RMS 0.000018234 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.04D+00 RLast= 1.68D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33725 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.33901 0.42191 Eigenvalues --- 0.42191 0.46461 0.46461 0.46461 0.55793 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=-5.26932975D-08. Quartic linear search produced a step of -0.00128. Iteration 1 RMS(Cart)= 0.00005819 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 0.00000 0.00001 -0.00002 -0.00001 2.66309 R2 2.66310 0.00000 0.00001 -0.00002 -0.00001 2.66309 R3 2.07573 -0.00005 0.00000 -0.00016 -0.00016 2.07557 R4 2.66310 0.00000 0.00001 -0.00002 -0.00001 2.66309 R5 2.07573 -0.00005 0.00000 -0.00016 -0.00016 2.07557 R6 2.66310 0.00000 0.00001 -0.00002 -0.00001 2.66309 R7 2.07573 -0.00005 0.00000 -0.00016 -0.00016 2.07557 R8 2.66310 0.00000 0.00001 -0.00002 -0.00001 2.66309 R9 2.07573 -0.00005 0.00000 -0.00016 -0.00016 2.07557 R10 2.66310 0.00000 0.00001 -0.00002 -0.00001 2.66309 R11 2.07573 -0.00005 0.00000 -0.00016 -0.00016 2.07557 R12 2.07573 -0.00005 0.00000 -0.00016 -0.00016 2.07557 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 0.000055 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.647832D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4093 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4093 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0984 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4093 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0984 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4093 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0984 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4093 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0984 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.4093 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0984 -DE/DX = -0.0001 ! ! R12 R(6,12) 1.0984 -DE/DX = -0.0001 ! ! 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 -0.012350 0.000000 -0.007130 2 6 0 -0.012350 0.000000 1.402121 3 6 0 1.208097 0.000000 2.106747 4 6 0 2.428545 0.000000 1.402121 5 6 0 2.428545 0.000000 -0.007130 6 6 0 1.208097 0.000000 -0.711756 7 1 0 -0.963619 0.000000 -0.556345 8 1 0 -0.963619 0.000000 1.951336 9 1 0 1.208097 0.000000 3.205177 10 1 0 3.379813 0.000000 1.951336 11 1 0 3.379813 0.000000 -0.556345 12 1 0 1.208097 0.000000 -1.810186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409251 0.000000 3 C 2.440895 1.409251 0.000000 4 C 2.818503 2.440895 1.409251 0.000000 5 C 2.440895 2.818503 2.440895 1.409251 0.000000 6 C 1.409251 2.440895 2.818503 2.440895 1.409251 7 H 1.098430 2.177270 3.436337 3.916933 3.436337 8 H 2.177270 1.098430 2.177270 3.436337 3.916933 9 H 3.436337 2.177270 1.098430 2.177270 3.436337 10 H 3.916933 3.436337 2.177270 1.098430 2.177270 11 H 3.436337 3.916933 3.436337 2.177270 1.098430 12 H 2.177270 3.436337 3.916933 3.436337 2.177270 6 7 8 9 10 6 C 0.000000 7 H 2.177270 0.000000 8 H 3.436337 2.507682 0.000000 9 H 3.916933 4.343432 2.507682 0.000000 10 H 3.436337 5.015363 4.343432 2.507682 0.000000 11 H 2.177270 4.343432 5.015363 4.343432 2.507682 12 H 1.098430 2.507682 4.343432 5.015363 4.343432 11 12 11 H 0.000000 12 H 2.507682 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 1.409251 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): 5.5837656 5.5837656 2.7918828 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2G) (E2G) (E1U) (E1U) (A2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.00629 -10.00592 -10.00592 -10.00527 -10.00527 Alpha occ. eigenvalues -- -10.00478 -0.79959 -0.69640 -0.69640 -0.55657 Alpha occ. eigenvalues -- -0.55657 -0.47847 -0.42361 -0.39063 -0.37574 Alpha occ. eigenvalues -- -0.37574 -0.30973 -0.29689 -0.29689 -0.19230 Alpha occ. eigenvalues -- -0.19230 Alpha virt. eigenvalues -- 0.08913 0.08913 0.25008 0.33939 0.39368 Alpha virt. eigenvalues -- 0.39368 0.44510 0.45622 0.45622 0.58148 Alpha virt. eigenvalues -- 0.58148 0.59010 0.59010 0.74245 0.79640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804372 0.500616 -0.028550 -0.011268 -0.028550 0.500616 2 C 0.500616 4.804372 0.500616 -0.028550 -0.011268 -0.028550 3 C -0.028550 0.500616 4.804372 0.500616 -0.028550 -0.011268 4 C -0.011268 -0.028550 0.500616 4.804372 0.500616 -0.028550 5 C -0.028550 -0.011268 -0.028550 0.500616 4.804372 0.500616 6 C 0.500616 -0.028550 -0.011268 -0.028550 0.500616 4.804372 7 H 0.388662 -0.024871 0.001356 0.000032 0.001356 -0.024871 8 H -0.024871 0.388662 -0.024871 0.001356 0.000032 0.001356 9 H 0.001356 -0.024871 0.388662 -0.024871 0.001356 0.000032 10 H 0.000032 0.001356 -0.024871 0.388662 -0.024871 0.001356 11 H 0.001356 0.000032 0.001356 -0.024871 0.388662 -0.024871 12 H -0.024871 0.001356 0.000032 0.001356 -0.024871 0.388662 7 8 9 10 11 12 1 C 0.388662 -0.024871 0.001356 0.000032 0.001356 -0.024871 2 C -0.024871 0.388662 -0.024871 0.001356 0.000032 0.001356 3 C 0.001356 -0.024871 0.388662 -0.024871 0.001356 0.000032 4 C 0.000032 0.001356 -0.024871 0.388662 -0.024871 0.001356 5 C 0.001356 0.000032 0.001356 -0.024871 0.388662 -0.024871 6 C -0.024871 0.001356 0.000032 0.001356 -0.024871 0.388662 7 H 0.586478 -0.003491 -0.000032 0.000002 -0.000032 -0.003491 8 H -0.003491 0.586478 -0.003491 -0.000032 0.000002 -0.000032 9 H -0.000032 -0.003491 0.586478 -0.003491 -0.000032 0.000002 10 H 0.000002 -0.000032 -0.003491 0.586478 -0.003491 -0.000032 11 H -0.000032 0.000002 -0.000032 -0.003491 0.586478 -0.003491 12 H -0.003491 -0.000032 0.000002 -0.000032 -0.003491 0.586478 Mulliken atomic charges: 1 1 C -0.078901 2 C -0.078901 3 C -0.078901 4 C -0.078901 5 C -0.078901 6 C -0.078901 7 H 0.078901 8 H 0.078901 9 H 0.078901 10 H 0.078901 11 H 0.078901 12 H 0.078901 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): = 461.2698 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= -30.3009 YY= -30.3009 ZZ= -35.1851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6281 YY= 1.6281 ZZ= -3.2562 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= -257.9356 YYYY= -257.9356 ZZZZ= -28.5978 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.9785 XXZZ= -54.6589 YYZZ= -54.6589 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.013211458391D+02 E-N=-9.334368906419D+02 KE= 2.254908827507D+02 Symmetry AG KE= 7.225423599792D+01 Symmetry B1G KE= 3.647836707901D+01 Symmetry B2G KE= 2.646813438961D+00 Symmetry B3G KE= 2.646813438961D+00 Symmetry AU KE= 8.314889438314D-16 Symmetry B1U KE= 2.178757484797D+00 Symmetry B2U KE= 7.015354796243D+01 Symmetry B3U KE= 3.913234734863D+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=1.40925128 B2=1.40925128 B3=1.40925128 B4=1.40925128 B5=1.40925128 B6=1.0984304 B7=1.0984304 B8=1.0984304 B9=1.0984304 B10=1.0984304 B11=1.0984304 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|LANL2MB|C6H6|PCUSER|10-Mar-2011|0||# opt=maxc ycle=50 b3lyp/lanl2mb geom=connectivity||Benzene First Optimisation||0 ,1|C,-0.0123500418,0.,-0.0071303|C,-0.0123500418,0.,1.40212098|C,1.208 0973669,0.,2.10674662|C,2.4285447757,0.,1.40212098|C,2.4285447757,0.,- 0.0071303|C,1.2080973669,0.,-0.71175594|H,-0.9636186688,0.,-0.55634549 78|H,-0.9636186688,0.,1.9513361778|H,1.2080973669,0.,3.2051770157|H,3. 3798134027,0.,1.9513361778|H,3.3798134027,0.,-0.5563454978|H,1.2080973 669,0.,-1.8101863357||Version=IA32W-G03RevE.01|State=1-A1G|HF=-229.407 8906|RMSD=1.151e-009|RMSF=3.030e-005|Thermal=0.|Dipole=0.,0.,0.|PG=D06 H [3C2'(H1C1.C1H1)]||@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 21:54:52 2011.