Entering Link 1 = C:\G03W\l1.exe PID= 3744. 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 11-Mar-2011 ****************************************** %chk=BENZENEFIRSTOPTIMISATION.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------- # opt=maxcycle=50 b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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 1.40925 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= 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 1.409251 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: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted basis functions of A1 symmetry. There are 25 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 35 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. 120 basis functions, 210 primitive gaussians, 120 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. NBasis= 120 RedAO= T NBF= 35 25 25 35 NBsUse= 120 1.00D-06 NBFU= 35 25 25 35 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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 (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) (E1) (E1) (E2) (E2) (B2) (E2) (E2) (E1) (E1) (B1) (B2) (A2) (A1) (A1) (E2) (E2) (E1) (E1) (A1) (E1) (E1) (E2) (E2) (B2) (B2) (E2) (E2) (E1) (E1) (A1) (E1) (E1) (A2) (E2) (E2) (E1) (E1) (B2) (B1) (A1) (E1) (E1) (E2) (E2) (E2) (E2) (B1) (A1) (A1) (E1) (E1) (B2) (E2) (E2) (E2) (E2) (B2) (E1) (E1) (E1) (E1) (E2) (E2) (A1) (B1) (E1) (E1) (E1) (E1) (E2) (E2) (B2) (E2) (E2) (A2) (A2) (B2) (E2) (E2) (E1) (E1) (B2) (A1) (E1) (E1) (A2) (E2) (E2) (B2) (A1) (E1) (E1) (E2) (E2) (B2) The electronic state of the initial guess is 1-A1. 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. 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) = -232.256731881 A.U. after 11 cycles Convg = 0.4248D-09 -V/T = 2.0113 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) (E1) (E1) (B2) (E2) (E2) (B2) (E2) (E2) (E1) (E1) (B1) (A1) (B2) (A1) (A2) (A1) (E2) (E2) (E1) (E1) (E1) (E1) (E2) (E2) (B2) (E2) (E2) (B2) (E1) (E1) (A1) (E1) (E1) (A2) (E2) (E2) (E1) (E1) (B2) (B1) (A1) (E1) (E1) (E2) (E2) (E2) (E2) (A1) (B1) (A1) (B2) (E1) (E1) (E2) (E2) (E2) (E2) (B2) (E1) (E1) (E1) (E1) (E2) (E2) (A1) (B1) (E1) (E1) (E1) (E1) (E2) (E2) (B2) (E2) (E2) (A2) (A2) (B2) (E2) (E2) (E1) (E1) (B2) (A1) (E1) (E1) (A2) (E2) (E2) (B2) (A1) (E1) (E1) (E2) (E2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19298 -10.19274 -10.19274 -10.19223 -10.19223 Alpha occ. eigenvalues -- -10.19199 -0.84068 -0.73644 -0.73644 -0.59476 Alpha occ. eigenvalues -- -0.59476 -0.51289 -0.45787 -0.43549 -0.41442 Alpha occ. eigenvalues -- -0.41442 -0.35619 -0.33939 -0.33939 -0.24563 Alpha occ. eigenvalues -- -0.24563 Alpha virt. eigenvalues -- -0.00037 -0.00037 0.08774 0.14188 0.14188 Alpha virt. eigenvalues -- 0.15517 0.17683 0.17683 0.18424 0.29460 Alpha virt. eigenvalues -- 0.29460 0.31128 0.31128 0.47022 0.52767 Alpha virt. eigenvalues -- 0.53246 0.54692 0.54877 0.59242 0.59411 Alpha virt. eigenvalues -- 0.59411 0.60241 0.60241 0.62175 0.62175 Alpha virt. eigenvalues -- 0.66537 0.66537 0.73925 0.81316 0.81316 Alpha virt. eigenvalues -- 0.81541 0.84117 0.84117 0.91774 0.93194 Alpha virt. eigenvalues -- 0.93194 0.94727 1.07532 1.07532 1.12114 Alpha virt. eigenvalues -- 1.12114 1.19067 1.26147 1.30468 1.40560 Alpha virt. eigenvalues -- 1.40560 1.42073 1.42073 1.42483 1.42483 Alpha virt. eigenvalues -- 1.74613 1.74760 1.79750 1.86183 1.90312 Alpha virt. eigenvalues -- 1.90312 1.95226 1.95226 1.97127 1.97127 Alpha virt. eigenvalues -- 2.01646 2.05679 2.05679 2.28112 2.28112 Alpha virt. eigenvalues -- 2.33309 2.33309 2.35777 2.39473 2.40556 Alpha virt. eigenvalues -- 2.40556 2.44145 2.44145 2.48260 2.48260 Alpha virt. eigenvalues -- 2.50556 2.58148 2.58148 2.59788 2.63192 Alpha virt. eigenvalues -- 2.74316 2.78093 2.78093 3.01440 3.01440 Alpha virt. eigenvalues -- 3.16383 3.20694 3.22053 3.22053 3.35155 Alpha virt. eigenvalues -- 3.47289 3.47289 3.90068 4.11708 4.16168 Alpha virt. eigenvalues -- 4.16168 4.43211 4.43211 4.80329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813978 0.543490 -0.035837 -0.037664 -0.035837 0.543490 2 C 0.543490 4.813978 0.543490 -0.035837 -0.037664 -0.035837 3 C -0.035837 0.543490 4.813978 0.543490 -0.035837 -0.037664 4 C -0.037664 -0.035837 0.543490 4.813978 0.543490 -0.035837 5 C -0.035837 -0.037664 -0.035837 0.543490 4.813978 0.543490 6 C 0.543490 -0.035837 -0.037664 -0.035837 0.543490 4.813978 7 H 0.367191 -0.040783 0.004453 0.000513 0.004453 -0.040783 8 H -0.040783 0.367191 -0.040783 0.004453 0.000513 0.004453 9 H 0.004453 -0.040783 0.367191 -0.040783 0.004453 0.000513 10 H 0.000513 0.004453 -0.040783 0.367191 -0.040783 0.004453 11 H 0.004453 0.000513 0.004453 -0.040783 0.367191 -0.040783 12 H -0.040783 0.004453 0.000513 0.004453 -0.040783 0.367191 7 8 9 10 11 12 1 C 0.367191 -0.040783 0.004453 0.000513 0.004453 -0.040783 2 C -0.040783 0.367191 -0.040783 0.004453 0.000513 0.004453 3 C 0.004453 -0.040783 0.367191 -0.040783 0.004453 0.000513 4 C 0.000513 0.004453 -0.040783 0.367191 -0.040783 0.004453 5 C 0.004453 0.000513 0.004453 -0.040783 0.367191 -0.040783 6 C -0.040783 0.004453 0.000513 0.004453 -0.040783 0.367191 7 H 0.630330 -0.005859 -0.000167 0.000013 -0.000167 -0.005859 8 H -0.005859 0.630330 -0.005859 -0.000167 0.000013 -0.000167 9 H -0.000167 -0.005859 0.630330 -0.005859 -0.000167 0.000013 10 H 0.000013 -0.000167 -0.005859 0.630330 -0.005859 -0.000167 11 H -0.000167 0.000013 -0.000167 -0.005859 0.630330 -0.005859 12 H -0.005859 -0.000167 0.000013 -0.000167 -0.005859 0.630330 Mulliken atomic charges: 1 1 C -0.086664 2 C -0.086664 3 C -0.086664 4 C -0.086664 5 C -0.086664 6 C -0.086664 7 H 0.086664 8 H 0.086664 9 H 0.086664 10 H 0.086664 11 H 0.086664 12 H 0.086664 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): = 465.6279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4355 YY= -31.4355 ZZ= -38.7777 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4474 YY= 2.4474 ZZ= -4.8948 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= -275.1783 YYYY= -275.1783 ZZZZ= -40.3271 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.7261 XXZZ= -61.7565 YYZZ= -61.7565 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.013211628559D+02 E-N=-9.397721965833D+02 KE= 2.296534799177D+02 Symmetry A1 KE= 7.585473962811D+01 Symmetry A2 KE= 3.743338223812D+01 Symmetry B1 KE= 4.242886092896D+01 Symmetry B2 KE= 7.393649712247D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003606548 0.000000000 0.002082241 2 6 0.003606548 0.000000000 -0.002082242 3 6 -0.000000001 0.000000000 -0.004164483 4 6 -0.003606548 0.000000000 -0.002082241 5 6 -0.003606548 0.000000000 0.002082242 6 6 0.000000001 0.000000000 0.004164483 7 1 0.007089182 0.000000000 0.004092939 8 1 0.007089181 0.000000000 -0.004092942 9 1 -0.000000002 0.000000000 -0.008185881 10 1 -0.007089182 0.000000000 -0.004092939 11 1 -0.007089181 0.000000000 0.004092942 12 1 0.000000002 0.000000000 0.008185881 ------------------------------------------------------------------- Cartesian Forces: Max 0.008185881 RMS 0.003749479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012350364 RMS 0.004938962 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 --- 0.01966 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=-3.23545165D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01957597 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 -0.01235 0.00000 -0.02779 -0.02779 2.63531 R2 2.66310 -0.01235 0.00000 -0.02779 -0.02779 2.63531 R3 2.07573 -0.00819 0.00000 -0.02395 -0.02395 2.05178 R4 2.66310 -0.01235 0.00000 -0.02779 -0.02779 2.63531 R5 2.07573 -0.00819 0.00000 -0.02395 -0.02395 2.05178 R6 2.66310 -0.01235 0.00000 -0.02779 -0.02779 2.63531 R7 2.07573 -0.00819 0.00000 -0.02395 -0.02395 2.05178 R8 2.66310 -0.01235 0.00000 -0.02779 -0.02779 2.63531 R9 2.07573 -0.00819 0.00000 -0.02395 -0.02395 2.05178 R10 2.66310 -0.01235 0.00000 -0.02779 -0.02779 2.63531 R11 2.07573 -0.00819 0.00000 -0.02395 -0.02395 2.05178 R12 2.07573 -0.00819 0.00000 -0.02395 -0.02395 2.05178 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 0.012350 0.000450 NO RMS Force 0.004939 0.000300 NO Maximum Displacement 0.051738 0.001800 NO RMS Displacement 0.019576 0.001200 NO Predicted change in Energy=-1.630787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012735 0.000000 0.007352 2 6 0 0.012735 0.000000 1.401898 3 6 0 1.220448 0.000000 2.099171 4 6 0 2.428160 0.000000 1.401898 5 6 0 2.428160 0.000000 0.007352 6 6 0 1.220447 0.000000 -0.689921 7 1 0 -0.927559 0.000000 -0.535526 8 1 0 -0.927558 0.000000 1.944777 9 1 0 1.220448 0.000000 3.184929 10 1 0 3.368454 0.000000 1.944777 11 1 0 3.368453 0.000000 -0.535527 12 1 0 1.220447 0.000000 -1.775678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394546 0.000000 3 C 2.415425 1.394546 0.000000 4 C 2.789092 2.415425 1.394546 0.000000 5 C 2.415425 2.789092 2.415425 1.394546 0.000000 6 C 1.394546 2.415425 2.789092 2.415425 1.394546 7 H 1.085757 2.153548 3.399347 3.874850 3.399347 8 H 2.153548 1.085757 2.153548 3.399347 3.874850 9 H 3.399347 2.153548 1.085757 2.153548 3.399347 10 H 3.874850 3.399347 2.153548 1.085757 2.153548 11 H 3.399347 3.874850 3.399347 2.153548 1.085757 12 H 2.153548 3.399347 3.874850 3.399347 2.153548 6 7 8 9 10 6 C 0.000000 7 H 2.153548 0.000000 8 H 3.399347 2.480304 0.000000 9 H 3.874850 4.296012 2.480304 0.000000 10 H 3.399347 4.960607 4.296012 2.480304 0.000000 11 H 2.153548 4.296012 4.960607 4.296012 2.480304 12 H 1.085757 2.480304 4.296012 4.960607 4.296012 11 12 11 H 0.000000 12 H 2.480304 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 1.394546 0.000000 2 6 0 1.207712 0.697273 0.000000 3 6 0 1.207712 -0.697273 0.000000 4 6 0 0.000000 -1.394546 0.000000 5 6 0 -1.207712 -0.697273 0.000000 6 6 0 -1.207712 0.697273 0.000000 7 1 0 0.000000 2.480304 0.000000 8 1 0 2.148006 1.240152 0.000000 9 1 0 2.148006 -1.240152 0.000000 10 1 0 0.000000 -2.480304 0.000000 11 1 0 -2.148006 -1.240152 0.000000 12 1 0 -2.148006 1.240152 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7033145 5.7033145 2.8516573 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 26 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.4782208704 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 26 19 6 9 6 9 26 19 NBsUse= 120 1.00D-06 NBFU= 26 19 6 9 6 9 26 19 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) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2G) (E2G) (E2U) (E2U) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2U) (E2U) (A2G) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. 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) = -232.258195187 A.U. after 9 cycles Convg = 0.3483D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137898 0.000000000 -0.000656966 2 6 -0.001137898 0.000000000 0.000656966 3 6 0.000000000 0.000000000 0.001313932 4 6 0.001137898 0.000000000 0.000656966 5 6 0.001137898 0.000000000 -0.000656966 6 6 0.000000000 0.000000000 -0.001313932 7 1 -0.000378374 0.000000000 -0.000218454 8 1 -0.000378374 0.000000000 0.000218454 9 1 0.000000000 0.000000000 0.000436908 10 1 0.000378374 0.000000000 0.000218454 11 1 0.000378374 0.000000000 -0.000218454 12 1 0.000000000 0.000000000 -0.000436908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313932 RMS 0.000565288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001750840 RMS 0.000601510 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= 8.97D-01 RLast= 8.99D-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 0.33796 0.33856 Eigenvalues --- 0.33856 0.33856 0.33856 0.33856 0.40192 Eigenvalues --- 0.40192 0.44121 0.44121 0.44121 0.49445 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=-4.94881702D-06. Quartic linear search produced a step of -0.09547. Iteration 1 RMS(Cart)= 0.00187194 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 2.63531 0.00175 0.00265 0.00078 0.00344 2.63875 R2 2.63531 0.00175 0.00265 0.00078 0.00344 2.63875 R3 2.05178 0.00044 0.00229 -0.00128 0.00101 2.05279 R4 2.63531 0.00175 0.00265 0.00078 0.00344 2.63875 R5 2.05178 0.00044 0.00229 -0.00128 0.00101 2.05279 R6 2.63531 0.00175 0.00265 0.00078 0.00344 2.63875 R7 2.05178 0.00044 0.00229 -0.00128 0.00101 2.05279 R8 2.63531 0.00175 0.00265 0.00078 0.00344 2.63875 R9 2.05178 0.00044 0.00229 -0.00128 0.00101 2.05279 R10 2.63531 0.00175 0.00265 0.00078 0.00344 2.63875 R11 2.05178 0.00044 0.00229 -0.00128 0.00101 2.05279 R12 2.05178 0.00044 0.00229 -0.00128 0.00101 2.05279 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 0.001751 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.004442 0.001800 NO RMS Displacement 0.001872 0.001200 NO Predicted change in Energy=-1.989715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011160 0.000000 0.006443 2 6 0 0.011160 0.000000 1.402808 3 6 0 1.220448 0.000000 2.100990 4 6 0 2.429735 0.000000 1.402807 5 6 0 2.429734 0.000000 0.006443 6 6 0 1.220447 0.000000 -0.691739 7 1 0 -0.929594 0.000000 -0.536701 8 1 0 -0.929594 0.000000 1.945953 9 1 0 1.220448 0.000000 3.187279 10 1 0 3.370489 0.000000 1.945952 11 1 0 3.370489 0.000000 -0.536702 12 1 0 1.220447 0.000000 -1.778029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396364 0.000000 3 C 2.418574 1.396364 0.000000 4 C 2.792729 2.418574 1.396364 0.000000 5 C 2.418574 2.792729 2.418574 1.396364 0.000000 6 C 1.396364 2.418574 2.792729 2.418574 1.396364 7 H 1.086290 2.155624 3.402954 3.879019 3.402954 8 H 2.155624 1.086290 2.155624 3.402954 3.879019 9 H 3.402954 2.155624 1.086290 2.155624 3.402954 10 H 3.879019 3.402954 2.155624 1.086290 2.155624 11 H 3.402954 3.879019 3.402954 2.155624 1.086290 12 H 2.155624 3.402954 3.879019 3.402954 2.155624 6 7 8 9 10 6 C 0.000000 7 H 2.155624 0.000000 8 H 3.402954 2.482654 0.000000 9 H 3.879019 4.300083 2.482654 0.000000 10 H 3.402954 4.965308 4.300083 2.482654 0.000000 11 H 2.155624 4.300083 4.965308 4.300083 2.482654 12 H 1.086290 2.482654 4.300083 4.965308 4.300083 11 12 11 H 0.000000 12 H 2.482654 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 1.396364 0.000000 2 6 0 1.209287 0.698182 0.000000 3 6 0 1.209287 -0.698182 0.000000 4 6 0 0.000000 -1.396364 0.000000 5 6 0 -1.209287 -0.698182 0.000000 6 6 0 -1.209287 0.698182 0.000000 7 1 0 0.000000 2.482654 0.000000 8 1 0 2.150042 1.241327 0.000000 9 1 0 2.150042 -1.241327 0.000000 10 1 0 0.000000 -2.482654 0.000000 11 1 0 -2.150042 -1.241327 0.000000 12 1 0 -2.150042 1.241327 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6893202 5.6893202 2.8446601 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 26 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2381679779 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 26 19 6 9 6 9 26 19 NBsUse= 120 1.00D-06 NBFU= 26 19 6 9 6 9 26 19 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) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) 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. SCF Done: E(RB+HF-LYP) = -232.258214283 A.U. after 6 cycles Convg = 0.1233D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065270 0.000000000 0.000037684 2 6 0.000065270 0.000000000 -0.000037684 3 6 0.000000000 0.000000000 -0.000075368 4 6 -0.000065270 0.000000000 -0.000037684 5 6 -0.000065270 0.000000000 0.000037684 6 6 0.000000000 0.000000000 0.000075368 7 1 -0.000034856 0.000000000 -0.000020124 8 1 -0.000034856 0.000000000 0.000020124 9 1 0.000000000 0.000000000 0.000040248 10 1 0.000034856 0.000000000 0.000020124 11 1 0.000034856 0.000000000 -0.000020124 12 1 0.000000000 0.000000000 -0.000040248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075368 RMS 0.000034881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040248 RMS 0.000017805 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= 9.60D-01 RLast= 8.77D-03 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 0.33744 0.33856 Eigenvalues --- 0.33856 0.33856 0.33856 0.33856 0.40200 Eigenvalues --- 0.40200 0.44121 0.44121 0.44121 0.51649 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=-3.87765727D-08. Quartic linear search produced a step of -0.01233. Iteration 1 RMS(Cart)= 0.00002926 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 2.63875 -0.00004 -0.00004 -0.00003 -0.00007 2.63867 R2 2.63875 -0.00004 -0.00004 -0.00003 -0.00007 2.63867 R3 2.05279 0.00004 -0.00001 0.00013 0.00012 2.05291 R4 2.63875 -0.00004 -0.00004 -0.00003 -0.00007 2.63867 R5 2.05279 0.00004 -0.00001 0.00013 0.00012 2.05291 R6 2.63875 -0.00004 -0.00004 -0.00003 -0.00007 2.63867 R7 2.05279 0.00004 -0.00001 0.00013 0.00012 2.05291 R8 2.63875 -0.00004 -0.00004 -0.00003 -0.00007 2.63867 R9 2.05279 0.00004 -0.00001 0.00013 0.00012 2.05291 R10 2.63875 -0.00004 -0.00004 -0.00003 -0.00007 2.63867 R11 2.05279 0.00004 -0.00001 0.00013 0.00012 2.05291 R12 2.05279 0.00004 -0.00001 0.00013 0.00012 2.05291 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 0.000040 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-2.234588D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3964 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3964 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0863 -DE/DX = 0.0 ! ! 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 0.011160 0.000000 0.006443 2 6 0 0.011160 0.000000 1.402808 3 6 0 1.220448 0.000000 2.100990 4 6 0 2.429735 0.000000 1.402807 5 6 0 2.429734 0.000000 0.006443 6 6 0 1.220447 0.000000 -0.691739 7 1 0 -0.929594 0.000000 -0.536701 8 1 0 -0.929594 0.000000 1.945953 9 1 0 1.220448 0.000000 3.187279 10 1 0 3.370489 0.000000 1.945952 11 1 0 3.370489 0.000000 -0.536702 12 1 0 1.220447 0.000000 -1.778029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396364 0.000000 3 C 2.418574 1.396364 0.000000 4 C 2.792729 2.418574 1.396364 0.000000 5 C 2.418574 2.792729 2.418574 1.396364 0.000000 6 C 1.396364 2.418574 2.792729 2.418574 1.396364 7 H 1.086290 2.155624 3.402954 3.879019 3.402954 8 H 2.155624 1.086290 2.155624 3.402954 3.879019 9 H 3.402954 2.155624 1.086290 2.155624 3.402954 10 H 3.879019 3.402954 2.155624 1.086290 2.155624 11 H 3.402954 3.879019 3.402954 2.155624 1.086290 12 H 2.155624 3.402954 3.879019 3.402954 2.155624 6 7 8 9 10 6 C 0.000000 7 H 2.155624 0.000000 8 H 3.402954 2.482654 0.000000 9 H 3.879019 4.300083 2.482654 0.000000 10 H 3.402954 4.965308 4.300083 2.482654 0.000000 11 H 2.155624 4.300083 4.965308 4.300083 2.482654 12 H 1.086290 2.482654 4.300083 4.965308 4.300083 11 12 11 H 0.000000 12 H 2.482654 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 1.396364 0.000000 2 6 0 1.209287 0.698182 0.000000 3 6 0 1.209287 -0.698182 0.000000 4 6 0 0.000000 -1.396364 0.000000 5 6 0 -1.209287 -0.698182 0.000000 6 6 0 -1.209287 0.698182 0.000000 7 1 0 0.000000 2.482654 0.000000 8 1 0 2.150042 1.241327 0.000000 9 1 0 2.150042 -1.241327 0.000000 10 1 0 0.000000 -2.482654 0.000000 11 1 0 -2.150042 -1.241327 0.000000 12 1 0 -2.150042 1.241327 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6893202 5.6893202 2.8446601 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84670 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45820 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33961 -0.33961 -0.24689 Alpha occ. eigenvalues -- -0.24689 Alpha virt. eigenvalues -- 0.00263 0.00263 0.09110 0.14510 0.14510 Alpha virt. eigenvalues -- 0.16181 0.18180 0.18180 0.19064 0.30064 Alpha virt. eigenvalues -- 0.30064 0.31812 0.31812 0.46730 0.52698 Alpha virt. eigenvalues -- 0.54812 0.55034 0.56099 0.59185 0.60115 Alpha virt. eigenvalues -- 0.60115 0.60155 0.60155 0.62463 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74246 0.81977 0.81977 Alpha virt. eigenvalues -- 0.82615 0.84421 0.84421 0.92452 0.93693 Alpha virt. eigenvalues -- 0.93693 0.95830 1.07888 1.07888 1.12953 Alpha virt. eigenvalues -- 1.12953 1.20163 1.26173 1.30044 1.40665 Alpha virt. eigenvalues -- 1.40665 1.42833 1.42833 1.43145 1.43145 Alpha virt. eigenvalues -- 1.74994 1.75772 1.81460 1.88183 1.92341 Alpha virt. eigenvalues -- 1.92341 1.96893 1.96893 1.97794 1.97794 Alpha virt. eigenvalues -- 2.02375 2.07397 2.07397 2.29633 2.29633 Alpha virt. eigenvalues -- 2.35632 2.35632 2.36681 2.41076 2.41478 Alpha virt. eigenvalues -- 2.41478 2.44330 2.44330 2.49444 2.49444 Alpha virt. eigenvalues -- 2.52561 2.59347 2.60005 2.60005 2.65755 Alpha virt. eigenvalues -- 2.77150 2.81103 2.81103 3.04876 3.04876 Alpha virt. eigenvalues -- 3.19222 3.23475 3.24764 3.24764 3.39410 Alpha virt. eigenvalues -- 3.50863 3.50863 3.95212 4.13031 4.16188 Alpha virt. eigenvalues -- 4.16188 4.43895 4.43895 4.83052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803321 0.549451 -0.035806 -0.040483 -0.035806 0.549451 2 C 0.549451 4.803321 0.549451 -0.035806 -0.040483 -0.035806 3 C -0.035806 0.549451 4.803321 0.549451 -0.035806 -0.040483 4 C -0.040483 -0.035806 0.549451 4.803321 0.549451 -0.035806 5 C -0.035806 -0.040483 -0.035806 0.549451 4.803321 0.549451 6 C 0.549451 -0.035806 -0.040483 -0.035806 0.549451 4.803321 7 H 0.368536 -0.042227 0.004823 0.000599 0.004823 -0.042227 8 H -0.042227 0.368536 -0.042227 0.004823 0.000599 0.004823 9 H 0.004823 -0.042227 0.368536 -0.042227 0.004823 0.000599 10 H 0.000599 0.004823 -0.042227 0.368536 -0.042227 0.004823 11 H 0.004823 0.000599 0.004823 -0.042227 0.368536 -0.042227 12 H -0.042227 0.004823 0.000599 0.004823 -0.042227 0.368536 7 8 9 10 11 12 1 C 0.368536 -0.042227 0.004823 0.000599 0.004823 -0.042227 2 C -0.042227 0.368536 -0.042227 0.004823 0.000599 0.004823 3 C 0.004823 -0.042227 0.368536 -0.042227 0.004823 0.000599 4 C 0.000599 0.004823 -0.042227 0.368536 -0.042227 0.004823 5 C 0.004823 0.000599 0.004823 -0.042227 0.368536 -0.042227 6 C -0.042227 0.004823 0.000599 0.004823 -0.042227 0.368536 7 H 0.634470 -0.006445 -0.000189 0.000015 -0.000189 -0.006445 8 H -0.006445 0.634470 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634470 -0.006445 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006445 0.634470 -0.006445 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006445 0.634470 -0.006445 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006445 0.634470 Mulliken atomic charges: 1 1 C -0.084457 2 C -0.084457 3 C -0.084457 4 C -0.084457 5 C -0.084457 6 C -0.084457 7 H 0.084457 8 H 0.084457 9 H 0.084457 10 H 0.084457 11 H 0.084457 12 H 0.084457 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): = 458.1781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4723 YY= -31.4723 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3542 YY= 2.3542 ZZ= -4.7085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7412 YYYY= -270.7412 ZZZZ= -39.9051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2471 XXZZ= -60.4291 YYZZ= -60.4291 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032381679779D+02 E-N=-9.438442749729D+02 KE= 2.299422021233D+02 Symmetry AG KE= 7.407425573788D+01 Symmetry B1G KE= 3.747959032065D+01 Symmetry B2G KE= 2.235063953284D+00 Symmetry B3G KE= 2.235063953284D+00 Symmetry AU KE= 1.228689898561D-16 Symmetry B1U KE= 1.864532951676D+00 Symmetry B2U KE= 7.177583900881D+01 Symmetry B3U KE= 4.027785619775D+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=1.39636446 B2=1.39636446 B3=1.39636446 B4=1.39636446 B5=1.39636446 B6=1.08628971 B7=1.08628971 B8=1.08628971 B9=1.08628971 B10=1.08628971 B11=1.08628971 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|6-31G(d,p)|C6H6|PCUSER|11-Mar-2011|0||# opt=m axcycle=50 b3lyp/6-31g(d,p) geom=connectivity||Benzene First Optimisat ion||0,1|C,0.0111601218,-0.0000000001,0.0064431939|C,0.0111603803,-0.0 000000001,1.40280765|C,1.2204476015,-0.0000000001,2.1009896543|C,2.429 7345642,-0.0000000001,1.4028072023|C,2.4297343057,-0.0000000001,0.0064 427462|C,1.2204470845,-0.0000000001,-0.691739258|H,-0.9295944602,-0.00 00000001,-0.5367014851|H,-0.9295940007,-0.0000000001,1.9459526773|H,1. 2204478026,-0.0000000001,3.1872793606|H,3.3704891463,-0.0000000001,1.9 459518813|H,3.3704886867,-0.0000000001,-0.5367022811|H,1.2204468835,-0 .0000000001,-1.7780289643||Version=IA32W-G03RevE.01|State=1-A1G|HF=-23 2.2582143|RMSD=1.233e-009|RMSF=3.488e-005|Thermal=0.|Dipole=0.,0.,0.|P G=D06H [3C2'(H1C1.C1H1)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 11 00:57:54 2011.