Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146404/Gau-2717000.inp" -scrdir="/scratch/webmo-1704971/146404/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717001. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ C6H6 benzene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 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) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 -0.545000 9 1 0 3.411274 0.000000 1.969500 10 1 0 1.233653 0.000000 3.226750 11 1 0 -0.943968 0.000000 1.969500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 H 2.184034 1.090000 2.184034 3.454536 3.939000 12 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 H 3.454536 4.355242 2.514500 0.000000 10 H 3.939000 5.029000 4.355242 2.514500 0.000000 11 H 3.454536 4.355242 5.029000 4.355242 2.514500 12 H 2.184034 2.514500 4.355242 5.029000 4.355242 11 12 11 H 0.000000 12 H 2.514500 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.424500 -0.000000 2 6 0 1.233653 0.712250 -0.000000 3 6 0 1.233653 -0.712250 -0.000000 4 6 0 -0.000000 -1.424500 -0.000000 5 6 0 -1.233653 -0.712250 -0.000000 6 6 0 -1.233653 0.712250 0.000000 7 1 0 -2.177621 1.257250 0.000000 8 1 0 -2.177621 -1.257250 -0.000000 9 1 0 -0.000000 -2.514500 0.000000 10 1 0 2.177621 -1.257250 -0.000000 11 1 0 2.177621 1.257250 0.000000 12 1 0 0.000000 2.514500 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 5.4832511 2.7416256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 45 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 41 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.7225838961 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.96D-06 NBF= 41 31 11 16 11 16 41 31 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 41 31 11 16 11 16 41 31 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (A1G) (A2U) (B1U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (A1G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (B1U) (B2G) (E1U) (E1U) (E2G) (E2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (A1G) (A2U) (B1U) (A2G) (B2U) (E1U) (E1U) (E2G) (E2G) (A2U) (A1G) (E1G) (E1G) (E2U) (E2U) (B1G) (E2G) (E2G) (B1U) (E1U) (E1U) (B2G) (A1G) (E1G) (E1G) (E1U) (E1U) (A2G) (A1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (E1G) (E1G) (B1U) (E1U) (E1U) (E2G) (E2G) (B2G) (E1U) (E1U) (B1U) (E1U) (E1U) (E2G) (E2G) (E2G) (E2G) (A2G) (A1U) (A2U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (A2U) (A1G) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (E1G) (E1G) (E2U) (E2U) (B1U) (B2U) (E2G) (E2G) (B2G) (A1G) (B1G) (A2U) (B2U) (E1U) (E1U) (E2G) (E2G) (E1G) (E1G) (E2U) (E2U) (A1G) (B1U) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (A1U) (E1U) (E1U) (B1U) (E2G) (E2G) (A1G) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (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. SCF Done: E(RB3LYP) = -232.311784277 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0067 ********************************************************************** 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) (E2G) (E2G) (A2U) (A1G) (B1U) (E1G) (E1G) (B2U) (B2G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (B2U) (A2U) (B1U) (E1U) (E1U) (E2G) (E2G) (A2G) (A2U) (E1G) (E1G) (A1G) (E2U) (E2U) (E2G) (E2G) (B1G) (E1U) (E1U) (A1G) (B2G) (B1U) (E1G) (E1G) (E1U) (E1U) (A2G) (E1U) (E1U) (A1G) (E2G) (E2G) (E2U) (E2U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (E1G) (E1G) (B1U) (B2G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (B1U) (E1U) (E1U) (E2G) (E2G) (E2G) (E2G) (A2G) (A1U) (A2U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2U) (A2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B2U) (B2G) (A1G) (B1G) (A2U) (B2U) (E1U) (E1U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1G) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (A1U) (E1U) (E1U) (B1U) (E2G) (E2G) (A1G) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18689 -10.18670 -10.18670 -10.18622 -10.18622 Alpha occ. eigenvalues -- -10.18600 -0.84540 -0.74423 -0.74423 -0.60485 Alpha occ. eigenvalues -- -0.60485 -0.52193 -0.47185 -0.44544 -0.42532 Alpha occ. eigenvalues -- -0.42532 -0.36348 -0.35202 -0.35202 -0.25635 Alpha occ. eigenvalues -- -0.25635 Alpha virt. eigenvalues -- -0.02398 -0.02398 0.00495 0.02303 0.02303 Alpha virt. eigenvalues -- 0.04349 0.04349 0.06364 0.07335 0.07572 Alpha virt. eigenvalues -- 0.08949 0.08949 0.09735 0.11379 0.13829 Alpha virt. eigenvalues -- 0.13829 0.13910 0.13910 0.14452 0.14452 Alpha virt. eigenvalues -- 0.16840 0.19172 0.19172 0.19354 0.20462 Alpha virt. eigenvalues -- 0.20462 0.20629 0.20629 0.21977 0.22629 Alpha virt. eigenvalues -- 0.22629 0.26326 0.27519 0.30685 0.30685 Alpha virt. eigenvalues -- 0.30759 0.30759 0.39216 0.45071 0.45642 Alpha virt. eigenvalues -- 0.46713 0.50894 0.50894 0.51429 0.51429 Alpha virt. eigenvalues -- 0.51798 0.53202 0.53890 0.53890 0.54032 Alpha virt. eigenvalues -- 0.60759 0.60759 0.63331 0.63331 0.63458 Alpha virt. eigenvalues -- 0.64314 0.64314 0.65813 0.66381 0.69124 Alpha virt. eigenvalues -- 0.75225 0.75225 0.76245 0.76245 0.77934 Alpha virt. eigenvalues -- 0.80886 0.80886 0.81274 0.82064 0.82064 Alpha virt. eigenvalues -- 0.82211 0.82211 0.83921 0.98979 0.98979 Alpha virt. eigenvalues -- 1.09989 1.11129 1.11129 1.17150 1.20899 Alpha virt. eigenvalues -- 1.20899 1.22260 1.27180 1.28681 1.28681 Alpha virt. eigenvalues -- 1.29895 1.29895 1.32342 1.32342 1.46350 Alpha virt. eigenvalues -- 1.49919 1.49919 1.51390 1.51390 1.53727 Alpha virt. eigenvalues -- 1.53727 1.54133 1.56257 1.61602 1.76131 Alpha virt. eigenvalues -- 1.76131 1.88018 1.90054 1.96734 1.96734 Alpha virt. eigenvalues -- 2.14566 2.19990 2.28475 2.28475 2.30515 Alpha virt. eigenvalues -- 2.30515 2.57938 2.60242 2.60242 2.61037 Alpha virt. eigenvalues -- 2.63685 2.73561 2.73561 2.74621 2.74621 Alpha virt. eigenvalues -- 2.76330 2.82141 2.82141 2.82968 2.82968 Alpha virt. eigenvalues -- 2.92440 2.92440 2.94699 3.06884 3.08373 Alpha virt. eigenvalues -- 3.09967 3.12845 3.16772 3.22444 3.22444 Alpha virt. eigenvalues -- 3.31133 3.31133 3.31908 3.31908 3.33220 Alpha virt. eigenvalues -- 3.33220 3.33960 3.36023 3.46865 3.46865 Alpha virt. eigenvalues -- 3.54407 3.54407 3.54537 3.54537 3.56330 Alpha virt. eigenvalues -- 3.56330 3.63845 3.68968 3.71413 3.71413 Alpha virt. eigenvalues -- 3.75495 3.75881 3.75881 3.81754 3.84602 Alpha virt. eigenvalues -- 3.89560 3.93734 3.93734 3.97743 3.97743 Alpha virt. eigenvalues -- 4.46111 4.46111 4.56198 4.74580 4.74580 Alpha virt. eigenvalues -- 5.15338 23.62368 23.90162 23.90162 24.00115 Alpha virt. eigenvalues -- 24.00115 24.02191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933596 0.432114 0.067593 -0.175748 0.067593 0.432114 2 C 0.432114 4.933596 0.432114 0.067593 -0.175748 0.067593 3 C 0.067593 0.432114 4.933596 0.432114 0.067593 -0.175748 4 C -0.175748 0.067593 0.432114 4.933596 0.432114 0.067593 5 C 0.067593 -0.175748 0.067593 0.432114 4.933596 0.432114 6 C 0.432114 0.067593 -0.175748 0.067593 0.432114 4.933596 7 H -0.065112 0.022992 -0.006118 0.022992 -0.065112 0.423658 8 H 0.022992 -0.006118 0.022992 -0.065112 0.423658 -0.065112 9 H -0.006118 0.022992 -0.065112 0.423658 -0.065112 0.022992 10 H 0.022992 -0.065112 0.423658 -0.065112 0.022992 -0.006118 11 H -0.065112 0.423658 -0.065112 0.022992 -0.006118 0.022992 12 H 0.423658 -0.065112 0.022992 -0.006118 0.022992 -0.065112 7 8 9 10 11 12 1 C -0.065112 0.022992 -0.006118 0.022992 -0.065112 0.423658 2 C 0.022992 -0.006118 0.022992 -0.065112 0.423658 -0.065112 3 C -0.006118 0.022992 -0.065112 0.423658 -0.065112 0.022992 4 C 0.022992 -0.065112 0.423658 -0.065112 0.022992 -0.006118 5 C -0.065112 0.423658 -0.065112 0.022992 -0.006118 0.022992 6 C 0.423658 -0.065112 0.022992 -0.006118 0.022992 -0.065112 7 H 0.586570 -0.004902 -0.000359 0.000089 -0.000359 -0.004902 8 H -0.004902 0.586570 -0.004902 -0.000359 0.000089 -0.000359 9 H -0.000359 -0.004902 0.586570 -0.004902 -0.000359 0.000089 10 H 0.000089 -0.000359 -0.004902 0.586570 -0.004902 -0.000359 11 H -0.000359 0.000089 -0.000359 -0.004902 0.586570 -0.004902 12 H -0.004902 -0.000359 0.000089 -0.000359 -0.004902 0.586570 Mulliken charges: 1 1 C -0.090563 2 C -0.090563 3 C -0.090563 4 C -0.090563 5 C -0.090563 6 C -0.090563 7 H 0.090563 8 H 0.090563 9 H 0.090563 10 H 0.090563 11 H 0.090563 12 H 0.090563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 474.2257 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= -32.0042 YY= -32.0042 ZZ= -40.7458 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9139 YY= 2.9139 ZZ= -5.8277 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= -285.4133 YYYY= -285.4133 ZZZZ= -51.6265 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.1378 XXZZ= -67.7919 YYZZ= -67.7919 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.997225838961D+02 E-N=-9.375611887348D+02 KE= 2.307659189671D+02 Symmetry AG KE= 7.438937018157D+01 Symmetry B1G KE= 3.764052011959D+01 Symmetry B2G KE= 2.210270264594D+00 Symmetry B3G KE= 2.210270264594D+00 Symmetry AU KE=-1.026574322058D-16 Symmetry B1U KE= 1.863174552766D+00 Symmetry B2U KE= 7.203688477349D+01 Symmetry B3U KE= 4.041542881055D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020706549 -0.000000000 0.011954931 2 6 0.020706549 -0.000000000 -0.011954931 3 6 0.000000000 -0.000000000 -0.023909863 4 6 -0.020706549 -0.000000000 -0.011954931 5 6 -0.020706549 0.000000000 0.011954931 6 6 0.000000000 -0.000000000 0.023909863 7 1 -0.000000000 -0.000000000 0.004788014 8 1 -0.004146542 -0.000000000 0.002394007 9 1 -0.004146542 0.000000000 -0.002394007 10 1 0.000000000 0.000000000 -0.004788014 11 1 0.004146542 0.000000000 -0.002394007 12 1 0.004146542 -0.000000000 0.002394007 ------------------------------------------------------------------- Cartesian Forces: Max 0.023909863 RMS 0.009954954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028697877 RMS 0.009698186 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38396 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-1.18796594D-02 EMin= 1.76466778D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03475391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02870 0.00000 -0.06677 -0.06677 2.62514 R2 2.69191 -0.02870 0.00000 -0.06677 -0.06677 2.62514 R3 2.05980 -0.00479 0.00000 -0.01330 -0.01330 2.04650 R4 2.69191 -0.02870 0.00000 -0.06677 -0.06677 2.62514 R5 2.05980 -0.00479 0.00000 -0.01330 -0.01330 2.04650 R6 2.69191 -0.02870 0.00000 -0.06677 -0.06677 2.62514 R7 2.05980 -0.00479 0.00000 -0.01330 -0.01330 2.04650 R8 2.69191 -0.02870 0.00000 -0.06677 -0.06677 2.62514 R9 2.05980 -0.00479 0.00000 -0.01330 -0.01330 2.04650 R10 2.69191 -0.02870 0.00000 -0.06677 -0.06677 2.62514 R11 2.05980 -0.00479 0.00000 -0.01330 -0.01330 2.04650 R12 2.05980 -0.00479 0.00000 -0.01330 -0.01330 2.04650 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 0.028698 0.000450 NO RMS Force 0.009698 0.000300 NO Maximum Displacement 0.080074 0.001800 NO RMS Displacement 0.034754 0.001200 NO Predicted change in Energy=-6.105042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030601 -0.000000 0.017668 2 6 0 0.030601 -0.000000 1.406832 3 6 0 1.233653 -0.000000 2.101415 4 6 0 2.436705 0.000000 1.406832 5 6 0 2.436705 0.000000 0.017668 6 6 0 1.233653 0.000000 -0.676915 7 1 0 1.233653 0.000000 -1.759877 8 1 0 3.374578 0.000000 -0.523813 9 1 0 3.374578 0.000000 1.948313 10 1 0 1.233653 -0.000000 3.184377 11 1 0 -0.907272 -0.000000 1.948313 12 1 0 -0.907272 0.000000 -0.523813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389165 0.000000 3 C 2.406104 1.389165 0.000000 4 C 2.778330 2.406104 1.389165 0.000000 5 C 2.406104 2.778330 2.406104 1.389165 0.000000 6 C 1.389165 2.406104 2.778330 2.406104 1.389165 7 H 2.146392 3.387533 3.861292 3.387533 2.146392 8 H 3.387533 3.861292 3.387533 2.146392 1.082962 9 H 3.861292 3.387533 2.146392 1.082962 2.146392 10 H 3.387533 2.146392 1.082962 2.146392 3.387533 11 H 2.146392 1.082962 2.146392 3.387533 3.861292 12 H 1.082962 2.146392 3.387533 3.861292 3.387533 6 7 8 9 10 6 C 0.000000 7 H 1.082962 0.000000 8 H 2.146392 2.472127 0.000000 9 H 3.387533 4.281849 2.472127 0.000000 10 H 3.861292 4.944254 4.281849 2.472127 0.000000 11 H 3.387533 4.281849 4.944254 4.281849 2.472127 12 H 2.146392 2.472127 4.281849 4.944254 4.281849 11 12 11 H 0.000000 12 H 2.472127 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.389165 0.000000 2 6 0 1.203052 0.694582 0.000000 3 6 0 1.203052 -0.694582 0.000000 4 6 0 -0.000000 -1.389165 0.000000 5 6 0 -1.203052 -0.694582 0.000000 6 6 0 -1.203052 0.694582 0.000000 7 1 0 -2.140925 1.236063 0.000000 8 1 0 -2.140925 -1.236063 -0.000000 9 1 0 -0.000000 -2.472127 -0.000000 10 1 0 2.140925 -1.236063 -0.000000 11 1 0 2.140925 1.236063 0.000000 12 1 0 0.000000 2.472127 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7462249 5.7462249 2.8731125 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 45 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 41 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.2267801418 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.86D-06 NBF= 41 31 11 16 11 16 41 31 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 41 31 11 16 11 16 41 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146404/Gau-2717001.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (E2G) (E2G) (A2U) (A1G) (B1U) (E1G) (E1G) (B2U) (B2G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (B2U) (A2U) (B1U) (E1U) (E1U) (E2G) (E2G) (A2G) (A2U) (E1G) (E1G) (A1G) (E2U) (E2U) (E2G) (E2G) (B1G) (E1U) (E1U) (A1G) (B2G) (B1U) (E1G) (E1G) (E1U) (E1U) (A2G) (E1U) (E1U) (A1G) (E2G) (E2G) (E2U) (E2U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (E1G) (E1G) (B1U) (B2G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (B1U) (E1U) (E1U) (E2G) (E2G) (E2G) (E2G) (A2G) (A1U) (A2U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2U) (A2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B2U) (B2G) (A1G) (B1G) (A2U) (B2U) (E1U) (E1U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1G) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (A1U) (E1U) (E1U) (B1U) (E2G) (E2G) (A1G) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -232.317379667 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001745674 -0.000000000 -0.001007865 2 6 -0.001745674 -0.000000000 0.001007865 3 6 -0.000000000 -0.000000000 0.002015730 4 6 0.001745674 -0.000000000 0.001007865 5 6 0.001745674 0.000000000 -0.001007865 6 6 0.000000000 -0.000000000 -0.002015730 7 1 0.000000000 -0.000000000 -0.000596498 8 1 0.000516582 -0.000000000 -0.000298249 9 1 0.000516582 0.000000000 0.000298249 10 1 -0.000000000 0.000000000 0.000596498 11 1 -0.000516582 0.000000000 0.000298249 12 1 -0.000516582 -0.000000000 -0.000298249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002015730 RMS 0.000858194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612228 RMS 0.000893156 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.60D-03 DEPred=-6.11D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0032D-01 Trust test= 9.17D-01 RLast= 1.67D-01 DXMaxT set to 5.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34940 0.38252 Eigenvalues --- 0.38252 0.41790 0.41790 0.41790 0.46774 RFO step: Lambda=-3.33307668D-07 EMin= 1.76466778D-02 Quartic linear search produced a step of -0.07754. Iteration 1 RMS(Cart)= 0.00276514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62514 0.00261 0.00518 -0.00007 0.00511 2.63025 R2 2.62514 0.00261 0.00518 -0.00007 0.00511 2.63025 R3 2.04650 0.00060 0.00103 0.00039 0.00142 2.04793 R4 2.62514 0.00261 0.00518 -0.00007 0.00511 2.63025 R5 2.04650 0.00060 0.00103 0.00039 0.00142 2.04793 R6 2.62514 0.00261 0.00518 -0.00007 0.00511 2.63025 R7 2.04650 0.00060 0.00103 0.00039 0.00142 2.04793 R8 2.62514 0.00261 0.00518 -0.00007 0.00511 2.63025 R9 2.04650 0.00060 0.00103 0.00039 0.00142 2.04793 R10 2.62514 0.00261 0.00518 -0.00007 0.00511 2.63025 R11 2.04650 0.00060 0.00103 0.00039 0.00142 2.04793 R12 2.04650 0.00060 0.00103 0.00039 0.00142 2.04793 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 0.002612 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.006534 0.001800 NO RMS Displacement 0.002765 0.001200 NO Predicted change in Energy=-4.602022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028259 0.000000 0.016315 2 6 0 0.028259 0.000000 1.408185 3 6 0 1.233653 -0.000000 2.104119 4 6 0 2.439047 -0.000000 1.408185 5 6 0 2.439047 -0.000000 0.016315 6 6 0 1.233653 0.000000 -0.679619 7 1 0 1.233653 0.000000 -1.763335 8 1 0 3.377572 0.000000 -0.525542 9 1 0 3.377572 -0.000000 1.950042 10 1 0 1.233653 -0.000000 3.187835 11 1 0 -0.910266 -0.000000 1.950042 12 1 0 -0.910266 0.000000 -0.525542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391869 0.000000 3 C 2.410788 1.391869 0.000000 4 C 2.783738 2.410788 1.391869 0.000000 5 C 2.410788 2.783738 2.410788 1.391869 0.000000 6 C 1.391869 2.410788 2.783738 2.410788 1.391869 7 H 2.149449 3.392862 3.867454 3.392862 2.149449 8 H 3.392862 3.867454 3.392862 2.149449 1.083716 9 H 3.867454 3.392862 2.149449 1.083716 2.149449 10 H 3.392862 2.149449 1.083716 2.149449 3.392862 11 H 2.149449 1.083716 2.149449 3.392862 3.867454 12 H 1.083716 2.149449 3.392862 3.867454 3.392862 6 7 8 9 10 6 C 0.000000 7 H 1.083716 0.000000 8 H 2.149449 2.475585 0.000000 9 H 3.392862 4.287838 2.475585 0.000000 10 H 3.867454 4.951169 4.287838 2.475585 0.000000 11 H 3.392862 4.287838 4.951169 4.287838 2.475585 12 H 2.149449 2.475585 4.287838 4.951169 4.287838 11 12 11 H 0.000000 12 H 2.475585 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.391869 0.000000 2 6 0 1.205394 0.695935 0.000000 3 6 0 1.205394 -0.695935 0.000000 4 6 0 -0.000000 -1.391869 -0.000000 5 6 0 -1.205394 -0.695935 0.000000 6 6 0 -1.205394 0.695935 0.000000 7 1 0 -2.143919 1.237792 0.000000 8 1 0 -2.143919 -1.237792 -0.000000 9 1 0 -0.000000 -2.475585 0.000000 10 1 0 2.143919 -1.237792 0.000000 11 1 0 2.143919 1.237792 0.000000 12 1 0 0.000000 2.475585 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7252328 5.7252328 2.8626164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 45 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 41 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8683698593 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.94D-06 NBF= 41 31 11 16 11 16 41 31 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 41 31 11 16 11 16 41 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146404/Gau-2717001.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (E2G) (E2G) (A2U) (A1G) (B1U) (E1G) (E1G) (B2U) (B2G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (B2U) (A2U) (B1U) (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (A1G) (A2G) (E2U) (E2U) (E2G) (E2G) (B1G) (E1U) (E1U) (A1G) (B2G) (B1U) (E1G) (E1G) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (A1G) (E2U) (E2U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B1U) (E1G) (E1G) (B2G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (B1U) (E2G) (E2G) (E1U) (E1U) (A2G) (E2G) (E2G) (A1U) (A2U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E2G) (E2G) (E1U) (E1U) (A1G) (A2U) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2U) (E2U) (E1G) (E1G) (B2U) (E2G) (E2G) (B1G) (A1G) (A2U) (B2G) (B2U) (E1U) (E1U) (B1U) (E2U) (E2U) (E1G) (E1G) (E2G) (E2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E1U) (E1U) (A1U) (E2G) (E2G) (A1G) (A2G) (B1U) (B1U) (E2G) (E2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (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(RB3LYP) = -232.317422197 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030553 -0.000000000 0.000017640 2 6 0.000030553 -0.000000000 -0.000017640 3 6 -0.000000000 -0.000000000 -0.000035280 4 6 -0.000030553 -0.000000000 -0.000017640 5 6 -0.000030553 0.000000000 0.000017640 6 6 0.000000000 -0.000000000 0.000035280 7 1 -0.000000000 -0.000000000 -0.000029251 8 1 0.000025332 -0.000000000 -0.000014625 9 1 0.000025332 0.000000000 0.000014625 10 1 0.000000000 0.000000000 0.000029251 11 1 -0.000025332 0.000000000 0.000014625 12 1 -0.000025332 -0.000000000 -0.000014625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035280 RMS 0.000018710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029251 RMS 0.000009955 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.25D-05 DEPred=-4.60D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 8.4144D-01 3.8984D-02 Trust test= 9.24D-01 RLast= 1.30D-02 DXMaxT set to 5.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34833 0.38264 Eigenvalues --- 0.38264 0.41790 0.41790 0.41790 0.50970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.39998306D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00170 -0.00170 Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.56D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63025 -0.00001 0.00001 -0.00002 -0.00001 2.63024 R2 2.63025 -0.00001 0.00001 -0.00002 -0.00001 2.63024 R3 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 R4 2.63025 -0.00001 0.00001 -0.00002 -0.00001 2.63024 R5 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 R6 2.63025 -0.00001 0.00001 -0.00002 -0.00001 2.63024 R7 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 R8 2.63025 -0.00001 0.00001 -0.00002 -0.00001 2.63024 R9 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 R10 2.63025 -0.00001 0.00001 -0.00002 -0.00001 2.63024 R11 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 R12 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 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 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-7.648051D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3919 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3919 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0837 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3919 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0837 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028259 0.000000 0.016315 2 6 0 0.028259 0.000000 1.408185 3 6 0 1.233653 -0.000000 2.104119 4 6 0 2.439047 -0.000000 1.408185 5 6 0 2.439047 -0.000000 0.016315 6 6 0 1.233653 0.000000 -0.679619 7 1 0 1.233653 0.000000 -1.763335 8 1 0 3.377572 -0.000000 -0.525542 9 1 0 3.377572 -0.000000 1.950042 10 1 0 1.233653 -0.000000 3.187835 11 1 0 -0.910266 0.000000 1.950042 12 1 0 -0.910266 0.000000 -0.525542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391869 0.000000 3 C 2.410788 1.391869 0.000000 4 C 2.783738 2.410788 1.391869 0.000000 5 C 2.410788 2.783738 2.410788 1.391869 0.000000 6 C 1.391869 2.410788 2.783738 2.410788 1.391869 7 H 2.149449 3.392862 3.867454 3.392862 2.149449 8 H 3.392862 3.867454 3.392862 2.149449 1.083716 9 H 3.867454 3.392862 2.149449 1.083716 2.149449 10 H 3.392862 2.149449 1.083716 2.149449 3.392862 11 H 2.149449 1.083716 2.149449 3.392862 3.867454 12 H 1.083716 2.149449 3.392862 3.867454 3.392862 6 7 8 9 10 6 C 0.000000 7 H 1.083716 0.000000 8 H 2.149449 2.475585 0.000000 9 H 3.392862 4.287838 2.475585 0.000000 10 H 3.867454 4.951169 4.287838 2.475585 0.000000 11 H 3.392862 4.287838 4.951169 4.287838 2.475585 12 H 2.149449 2.475585 4.287838 4.951169 4.287838 11 12 11 H 0.000000 12 H 2.475585 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.391869 0.000000 2 6 0 1.205394 0.695935 0.000000 3 6 0 1.205394 -0.695935 0.000000 4 6 0 -0.000000 -1.391869 0.000000 5 6 0 -1.205394 -0.695935 0.000000 6 6 0 -1.205394 0.695935 0.000000 7 1 0 -2.143919 1.237792 -0.000000 8 1 0 -2.143919 -1.237792 -0.000000 9 1 0 -0.000000 -2.475585 0.000000 10 1 0 2.143919 -1.237792 -0.000000 11 1 0 2.143919 1.237792 0.000000 12 1 0 0.000000 2.475585 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7252328 5.7252328 2.8626164 ********************************************************************** 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) (E2G) (E2G) (A2U) (A1G) (B1U) (E1G) (E1G) (B2U) (B2G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (B2U) (A2U) (B1U) (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (A1G) (A2G) (E2U) (E2U) (E2G) (E2G) (B1G) (E1U) (E1U) (A1G) (B2G) (B1U) (E1G) (E1G) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (A1G) (E2U) (E2U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B1U) (E1G) (E1G) (B2G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (B1U) (E2G) (E2G) (E1U) (E1U) (A2G) (E2G) (E2G) (A1U) (A2U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E2G) (E2G) (E1U) (E1U) (A1G) (A2U) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2U) (E2U) (E1G) (E1G) (B2U) (E2G) (E2G) (B1G) (A1G) (A2U) (B2G) (B2U) (E1U) (E1U) (B1U) (E2U) (E2U) (E1G) (E1G) (E2G) (E2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E1U) (E1U) (A1U) (E2G) (E2G) (A1G) (A2G) (B1U) (B1U) (E2G) (E2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17685 -10.17661 -10.17661 -10.17601 -10.17601 Alpha occ. eigenvalues -- -10.17574 -0.86036 -0.75154 -0.75154 -0.60815 Alpha occ. eigenvalues -- -0.60815 -0.52990 -0.46567 -0.45379 -0.42761 Alpha occ. eigenvalues -- -0.42761 -0.37333 -0.35057 -0.35057 -0.25978 Alpha occ. eigenvalues -- -0.25978 Alpha virt. eigenvalues -- -0.01692 -0.01692 0.00458 0.02338 0.02338 Alpha virt. eigenvalues -- 0.04533 0.04533 0.06224 0.07218 0.07794 Alpha virt. eigenvalues -- 0.08918 0.08918 0.09841 0.12517 0.13973 Alpha virt. eigenvalues -- 0.13973 0.14163 0.14163 0.14558 0.14558 Alpha virt. eigenvalues -- 0.16976 0.19547 0.19547 0.20055 0.20624 Alpha virt. eigenvalues -- 0.20624 0.20714 0.20714 0.22491 0.23296 Alpha virt. eigenvalues -- 0.23296 0.26535 0.27888 0.32018 0.32018 Alpha virt. eigenvalues -- 0.32289 0.32289 0.39776 0.44687 0.45458 Alpha virt. eigenvalues -- 0.49184 0.51288 0.51288 0.52320 0.52320 Alpha virt. eigenvalues -- 0.53043 0.53522 0.53522 0.53714 0.54599 Alpha virt. eigenvalues -- 0.60791 0.60791 0.64138 0.64138 0.64425 Alpha virt. eigenvalues -- 0.64923 0.64923 0.66050 0.66673 0.71130 Alpha virt. eigenvalues -- 0.76534 0.76534 0.77385 0.77385 0.80302 Alpha virt. eigenvalues -- 0.81494 0.81494 0.81815 0.81815 0.83320 Alpha virt. eigenvalues -- 0.84122 0.84122 0.85372 1.00071 1.00071 Alpha virt. eigenvalues -- 1.10107 1.12355 1.12355 1.18490 1.21576 Alpha virt. eigenvalues -- 1.22928 1.22928 1.28514 1.30754 1.30754 Alpha virt. eigenvalues -- 1.32880 1.32880 1.34120 1.34120 1.47168 Alpha virt. eigenvalues -- 1.50344 1.50344 1.52939 1.52939 1.56064 Alpha virt. eigenvalues -- 1.56642 1.56642 1.58941 1.62054 1.77965 Alpha virt. eigenvalues -- 1.77965 1.88341 1.92913 1.99292 1.99292 Alpha virt. eigenvalues -- 2.15511 2.21708 2.32108 2.32108 2.33691 Alpha virt. eigenvalues -- 2.33691 2.56635 2.62596 2.65865 2.65865 Alpha virt. eigenvalues -- 2.67549 2.74070 2.74070 2.75344 2.75344 Alpha virt. eigenvalues -- 2.78156 2.83866 2.83866 2.84209 2.84209 Alpha virt. eigenvalues -- 2.99103 2.99315 2.99315 3.04747 3.09687 Alpha virt. eigenvalues -- 3.11106 3.11611 3.14823 3.22844 3.22844 Alpha virt. eigenvalues -- 3.27347 3.29443 3.29443 3.29849 3.29849 Alpha virt. eigenvalues -- 3.37038 3.37038 3.40427 3.43366 3.43366 Alpha virt. eigenvalues -- 3.55814 3.55814 3.57082 3.57082 3.60158 Alpha virt. eigenvalues -- 3.60158 3.65202 3.72852 3.72852 3.74587 Alpha virt. eigenvalues -- 3.78062 3.78062 3.82982 3.87565 3.87915 Alpha virt. eigenvalues -- 3.93070 3.93438 3.93438 4.00034 4.00034 Alpha virt. eigenvalues -- 4.52744 4.52744 4.63203 4.82995 4.82995 Alpha virt. eigenvalues -- 5.29048 23.60937 23.98939 23.98939 24.06166 Alpha virt. eigenvalues -- 24.06166 24.12430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976992 0.390602 0.100628 -0.211190 0.100628 0.390602 2 C 0.390602 4.976992 0.390602 0.100628 -0.211190 0.100628 3 C 0.100628 0.390602 4.976992 0.390602 0.100628 -0.211190 4 C -0.211190 0.100628 0.390602 4.976992 0.390602 0.100628 5 C 0.100628 -0.211190 0.100628 0.390602 4.976992 0.390602 6 C 0.390602 0.100628 -0.211190 0.100628 0.390602 4.976992 7 H -0.073137 0.026995 -0.008439 0.026995 -0.073137 0.435436 8 H 0.026995 -0.008439 0.026995 -0.073137 0.435436 -0.073137 9 H -0.008439 0.026995 -0.073137 0.435436 -0.073137 0.026995 10 H 0.026995 -0.073137 0.435436 -0.073137 0.026995 -0.008439 11 H -0.073137 0.435436 -0.073137 0.026995 -0.008439 0.026995 12 H 0.435436 -0.073137 0.026995 -0.008439 0.026995 -0.073137 7 8 9 10 11 12 1 C -0.073137 0.026995 -0.008439 0.026995 -0.073137 0.435436 2 C 0.026995 -0.008439 0.026995 -0.073137 0.435436 -0.073137 3 C -0.008439 0.026995 -0.073137 0.435436 -0.073137 0.026995 4 C 0.026995 -0.073137 0.435436 -0.073137 0.026995 -0.008439 5 C -0.073137 0.435436 -0.073137 0.026995 -0.008439 0.026995 6 C 0.435436 -0.073137 0.026995 -0.008439 0.026995 -0.073137 7 H 0.594889 -0.005931 -0.000410 0.000109 -0.000410 -0.005931 8 H -0.005931 0.594889 -0.005931 -0.000410 0.000109 -0.000410 9 H -0.000410 -0.005931 0.594889 -0.005931 -0.000410 0.000109 10 H 0.000109 -0.000410 -0.005931 0.594889 -0.005931 -0.000410 11 H -0.000410 0.000109 -0.000410 -0.005931 0.594889 -0.005931 12 H -0.005931 -0.000410 0.000109 -0.000410 -0.005931 0.594889 Mulliken charges: 1 1 C -0.082974 2 C -0.082974 3 C -0.082974 4 C -0.082974 5 C -0.082974 6 C -0.082974 7 H 0.082974 8 H 0.082974 9 H 0.082974 10 H 0.082974 11 H 0.082974 12 H 0.082974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 458.0489 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= -32.1556 YY= -32.1556 ZZ= -40.1723 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6722 YY= 2.6722 ZZ= -5.3445 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= -276.2537 YYYY= -276.2537 ZZZZ= -50.0211 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -92.0846 XXZZ= -64.8608 YYZZ= -64.8608 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038683698593D+02 E-N=-9.463065420254D+02 KE= 2.312844940120D+02 Symmetry AG KE= 7.452164178303D+01 Symmetry B1G KE= 3.771537575607D+01 Symmetry B2G KE= 2.231773189340D+00 Symmetry B3G KE= 2.231773189340D+00 Symmetry AU KE=-3.099730039047D-16 Symmetry B1U KE= 1.875963019577D+00 Symmetry B2U KE= 7.212389955517D+01 Symmetry B3U KE= 4.058406751950D+01 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.39186918 B2=1.39186918 B3=1.39186918 B4=1.39186918 B5=1.39186918 B6=1.08371553 B7=1.08371553 B8=1.08371553 B9=1.08371553 B10=1.08371553 B11=1.08371553 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. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H6\BESSELMAN\03-Aug-2 024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H6 benzene \\0,1\C,0.0282591228,0.,0.0163154121\C,0.0282591228,0.,1.4081845879\C, 1.2336531877,0.,2.1041191757\C,2.4390472526,0.,1.4081845879\C,2.439047 2526,0.,0.0163154121\C,1.2336531877,0.,-0.6796191757\H,1.2336531877,0. ,-1.7633347074\H,3.3775724336,0.,-0.5255423537\H,3.3775724336,0.,1.950 0423537\H,1.2336531877,0.,3.1878347074\H,-0.9102660582,0.,1.9500423537 \H,-0.9102660582,0.,-0.5255423537\\Version=ES64L-G16RevC.01\State=1-A1 G\HF=-232.3174222\RMSD=6.226e-09\RMSF=1.871e-05\Dipole=0.,0.,0.\Quadru pole=1.9867405,-3.9734811,1.9867405,0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1)] \\@ The archive entry for this job was punched. MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 22.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.8 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:30:02 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/146404/Gau-2717001.chk" ------------ C6H6 benzene ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0282591228,0.,0.0163154121 C,0,0.0282591228,0.,1.4081845879 C,0,1.2336531877,0.,2.1041191757 C,0,2.4390472526,0.,1.4081845879 C,0,2.4390472526,0.,0.0163154121 C,0,1.2336531877,0.,-0.6796191757 H,0,1.2336531877,0.,-1.7633347074 H,0,3.3775724336,0.,-0.5255423537 H,0,3.3775724336,0.,1.9500423537 H,0,1.2336531877,0.,3.1878347074 H,0,-0.9102660582,0.,1.9500423537 H,0,-0.9102660582,0.,-0.5255423537 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3919 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0837 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3919 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0837 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3919 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0837 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3919 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0837 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3919 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0837 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.0 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.0 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.0 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.0 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.0 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028259 0.000000 0.016315 2 6 0 0.028259 0.000000 1.408185 3 6 0 1.233653 -0.000000 2.104119 4 6 0 2.439047 -0.000000 1.408185 5 6 0 2.439047 -0.000000 0.016315 6 6 0 1.233653 0.000000 -0.679619 7 1 0 1.233653 0.000000 -1.763335 8 1 0 3.377572 -0.000000 -0.525542 9 1 0 3.377572 -0.000000 1.950042 10 1 0 1.233653 -0.000000 3.187835 11 1 0 -0.910266 -0.000000 1.950042 12 1 0 -0.910266 0.000000 -0.525542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391869 0.000000 3 C 2.410788 1.391869 0.000000 4 C 2.783738 2.410788 1.391869 0.000000 5 C 2.410788 2.783738 2.410788 1.391869 0.000000 6 C 1.391869 2.410788 2.783738 2.410788 1.391869 7 H 2.149449 3.392862 3.867454 3.392862 2.149449 8 H 3.392862 3.867454 3.392862 2.149449 1.083716 9 H 3.867454 3.392862 2.149449 1.083716 2.149449 10 H 3.392862 2.149449 1.083716 2.149449 3.392862 11 H 2.149449 1.083716 2.149449 3.392862 3.867454 12 H 1.083716 2.149449 3.392862 3.867454 3.392862 6 7 8 9 10 6 C 0.000000 7 H 1.083716 0.000000 8 H 2.149449 2.475585 0.000000 9 H 3.392862 4.287838 2.475585 0.000000 10 H 3.867454 4.951169 4.287838 2.475585 0.000000 11 H 3.392862 4.287838 4.951169 4.287838 2.475585 12 H 2.149449 2.475585 4.287838 4.951169 4.287838 11 12 11 H 0.000000 12 H 2.475585 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.391869 0.000000 2 6 0 1.205394 0.695935 0.000000 3 6 0 1.205394 -0.695935 0.000000 4 6 0 -0.000000 -1.391869 0.000000 5 6 0 -1.205394 -0.695935 0.000000 6 6 0 -1.205394 0.695935 0.000000 7 1 0 -2.143919 1.237792 0.000000 8 1 0 -2.143919 -1.237792 -0.000000 9 1 0 -0.000000 -2.475585 0.000000 10 1 0 2.143919 -1.237792 0.000000 11 1 0 2.143919 1.237792 0.000000 12 1 0 0.000000 2.475585 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7252328 5.7252328 2.8626164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 45 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 41 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8683698593 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.94D-06 NBF= 41 31 11 16 11 16 41 31 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 41 31 11 16 11 16 41 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146404/Gau-2717001.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (E2G) (E2G) (A2U) (A1G) (B1U) (E1G) (E1G) (B2U) (B2G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (B2U) (A2U) (B1U) (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (A1G) (A2G) (E2U) (E2U) (E2G) (E2G) (B1G) (E1U) (E1U) (A1G) (B2G) (B1U) (E1G) (E1G) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (A1G) (E2U) (E2U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B1U) (E1G) (E1G) (B2G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (B1U) (E2G) (E2G) (E1U) (E1U) (A2G) (E2G) (E2G) (A1U) (A2U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E2G) (E2G) (E1U) (E1U) (A1G) (A2U) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2U) (E2U) (E1G) (E1G) (B2U) (E2G) (E2G) (B1G) (A1G) (A2U) (B2G) (B2U) (E1U) (E1U) (B1U) (E2U) (E2U) (E1G) (E1G) (E2G) (E2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E1U) (E1U) (A1U) (E2G) (E2G) (A1G) (A2G) (B1U) (B1U) (E2G) (E2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (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(RB3LYP) = -232.317422197 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 198 NOA= 21 NOB= 21 NVA= 177 NVB= 177 **** Warning!!: The largest alpha MO coefficient is 0.14628019D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.13D-14 1.11D-08 XBig12= 9.69D+01 6.00D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.13D-14 1.11D-08 XBig12= 3.96D+01 1.87D+00. 9 vectors produced by pass 2 Test12= 4.13D-14 1.11D-08 XBig12= 2.98D+00 3.27D-01. 9 vectors produced by pass 3 Test12= 4.13D-14 1.11D-08 XBig12= 5.72D-02 6.22D-02. 9 vectors produced by pass 4 Test12= 4.13D-14 1.11D-08 XBig12= 6.95D-04 6.59D-03. 9 vectors produced by pass 5 Test12= 4.13D-14 1.11D-08 XBig12= 4.02D-06 5.19D-04. 9 vectors produced by pass 6 Test12= 4.13D-14 1.11D-08 XBig12= 2.37D-08 2.95D-05. 6 vectors produced by pass 7 Test12= 4.13D-14 1.11D-08 XBig12= 2.62D-10 2.71D-06. 3 vectors produced by pass 8 Test12= 4.13D-14 1.11D-08 XBig12= 1.75D-12 2.35D-07. 2 vectors produced by pass 9 Test12= 4.13D-14 1.11D-08 XBig12= 6.46D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 74 with 9 vectors. Isotropic polarizability for W= 0.000000 67.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (E2G) (E2G) (A2U) (A1G) (B1U) (E1G) (E1G) (B2U) (B2G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (B2U) (A2U) (B1U) (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (A1G) (A2G) (E2U) (E2U) (E2G) (E2G) (B1G) (E1U) (E1U) (A1G) (B2G) (B1U) (E1G) (E1G) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (A1G) (E2U) (E2U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B1U) (E1G) (E1G) (B2G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (B1U) (E2G) (E2G) (E1U) (E1U) (A2G) (E2G) (E2G) (A1U) (A2U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E2G) (E2G) (E1U) (E1U) (A1G) (A2U) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2U) (E2U) (E1G) (E1G) (B2U) (E2G) (E2G) (B1G) (A1G) (A2U) (B2G) (B2U) (E1U) (E1U) (B1U) (E2U) (E2U) (E1G) (E1G) (E2G) (E2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E1U) (E1U) (A1U) (E2G) (E2G) (A1G) (A2G) (B1U) (B1U) (E2G) (E2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17685 -10.17661 -10.17661 -10.17601 -10.17601 Alpha occ. eigenvalues -- -10.17574 -0.86036 -0.75154 -0.75154 -0.60815 Alpha occ. eigenvalues -- -0.60815 -0.52990 -0.46567 -0.45379 -0.42761 Alpha occ. eigenvalues -- -0.42761 -0.37333 -0.35057 -0.35057 -0.25978 Alpha occ. eigenvalues -- -0.25978 Alpha virt. eigenvalues -- -0.01692 -0.01692 0.00458 0.02338 0.02338 Alpha virt. eigenvalues -- 0.04533 0.04533 0.06224 0.07218 0.07794 Alpha virt. eigenvalues -- 0.08918 0.08918 0.09841 0.12517 0.13973 Alpha virt. eigenvalues -- 0.13973 0.14163 0.14163 0.14558 0.14558 Alpha virt. eigenvalues -- 0.16976 0.19547 0.19547 0.20055 0.20624 Alpha virt. eigenvalues -- 0.20624 0.20714 0.20714 0.22491 0.23296 Alpha virt. eigenvalues -- 0.23296 0.26535 0.27888 0.32018 0.32018 Alpha virt. eigenvalues -- 0.32289 0.32289 0.39776 0.44687 0.45458 Alpha virt. eigenvalues -- 0.49184 0.51288 0.51288 0.52320 0.52320 Alpha virt. eigenvalues -- 0.53043 0.53522 0.53522 0.53714 0.54599 Alpha virt. eigenvalues -- 0.60791 0.60791 0.64138 0.64138 0.64425 Alpha virt. eigenvalues -- 0.64923 0.64923 0.66050 0.66673 0.71130 Alpha virt. eigenvalues -- 0.76534 0.76534 0.77385 0.77385 0.80302 Alpha virt. eigenvalues -- 0.81494 0.81494 0.81815 0.81815 0.83320 Alpha virt. eigenvalues -- 0.84122 0.84122 0.85372 1.00071 1.00071 Alpha virt. eigenvalues -- 1.10107 1.12355 1.12355 1.18490 1.21576 Alpha virt. eigenvalues -- 1.22928 1.22928 1.28514 1.30754 1.30754 Alpha virt. eigenvalues -- 1.32880 1.32880 1.34120 1.34120 1.47168 Alpha virt. eigenvalues -- 1.50344 1.50344 1.52939 1.52939 1.56064 Alpha virt. eigenvalues -- 1.56642 1.56642 1.58941 1.62054 1.77965 Alpha virt. eigenvalues -- 1.77965 1.88341 1.92913 1.99292 1.99292 Alpha virt. eigenvalues -- 2.15511 2.21708 2.32108 2.32108 2.33691 Alpha virt. eigenvalues -- 2.33691 2.56635 2.62596 2.65865 2.65865 Alpha virt. eigenvalues -- 2.67549 2.74070 2.74070 2.75344 2.75344 Alpha virt. eigenvalues -- 2.78156 2.83866 2.83866 2.84209 2.84209 Alpha virt. eigenvalues -- 2.99103 2.99315 2.99315 3.04747 3.09687 Alpha virt. eigenvalues -- 3.11106 3.11611 3.14823 3.22844 3.22844 Alpha virt. eigenvalues -- 3.27347 3.29443 3.29443 3.29849 3.29849 Alpha virt. eigenvalues -- 3.37038 3.37038 3.40427 3.43366 3.43366 Alpha virt. eigenvalues -- 3.55814 3.55814 3.57082 3.57082 3.60158 Alpha virt. eigenvalues -- 3.60158 3.65202 3.72852 3.72852 3.74587 Alpha virt. eigenvalues -- 3.78062 3.78062 3.82982 3.87565 3.87915 Alpha virt. eigenvalues -- 3.93070 3.93438 3.93438 4.00034 4.00034 Alpha virt. eigenvalues -- 4.52744 4.52744 4.63203 4.82995 4.82995 Alpha virt. eigenvalues -- 5.29048 23.60937 23.98939 23.98939 24.06166 Alpha virt. eigenvalues -- 24.06166 24.12430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976992 0.390602 0.100628 -0.211190 0.100628 0.390602 2 C 0.390602 4.976992 0.390602 0.100628 -0.211190 0.100628 3 C 0.100628 0.390602 4.976992 0.390602 0.100628 -0.211190 4 C -0.211190 0.100628 0.390602 4.976992 0.390602 0.100628 5 C 0.100628 -0.211190 0.100628 0.390602 4.976992 0.390602 6 C 0.390602 0.100628 -0.211190 0.100628 0.390602 4.976992 7 H -0.073137 0.026995 -0.008439 0.026995 -0.073137 0.435436 8 H 0.026995 -0.008439 0.026995 -0.073137 0.435436 -0.073137 9 H -0.008439 0.026995 -0.073137 0.435436 -0.073137 0.026995 10 H 0.026995 -0.073137 0.435436 -0.073137 0.026995 -0.008439 11 H -0.073137 0.435436 -0.073137 0.026995 -0.008439 0.026995 12 H 0.435436 -0.073137 0.026995 -0.008439 0.026995 -0.073137 7 8 9 10 11 12 1 C -0.073137 0.026995 -0.008439 0.026995 -0.073137 0.435436 2 C 0.026995 -0.008439 0.026995 -0.073137 0.435436 -0.073137 3 C -0.008439 0.026995 -0.073137 0.435436 -0.073137 0.026995 4 C 0.026995 -0.073137 0.435436 -0.073137 0.026995 -0.008439 5 C -0.073137 0.435436 -0.073137 0.026995 -0.008439 0.026995 6 C 0.435436 -0.073137 0.026995 -0.008439 0.026995 -0.073137 7 H 0.594889 -0.005931 -0.000410 0.000109 -0.000410 -0.005931 8 H -0.005931 0.594889 -0.005931 -0.000410 0.000109 -0.000410 9 H -0.000410 -0.005931 0.594889 -0.005931 -0.000410 0.000109 10 H 0.000109 -0.000410 -0.005931 0.594889 -0.005931 -0.000410 11 H -0.000410 0.000109 -0.000410 -0.005931 0.594889 -0.005931 12 H -0.005931 -0.000410 0.000109 -0.000410 -0.005931 0.594889 Mulliken charges: 1 1 C -0.082974 2 C -0.082974 3 C -0.082974 4 C -0.082974 5 C -0.082974 6 C -0.082974 7 H 0.082974 8 H 0.082974 9 H 0.082974 10 H 0.082974 11 H 0.082974 12 H 0.082974 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 3 C -0.000000 4 C -0.000000 5 C -0.000000 6 C -0.000000 APT charges: 1 1 C -0.031396 2 C -0.031389 3 C -0.031389 4 C -0.031396 5 C -0.031389 6 C -0.031389 7 H 0.031389 8 H 0.031389 9 H 0.031385 10 H 0.031389 11 H 0.031389 12 H 0.031385 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000011 2 C 0.000000 3 C 0.000000 4 C -0.000011 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 458.0489 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= -32.1556 YY= -32.1556 ZZ= -40.1723 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6722 YY= 2.6722 ZZ= -5.3445 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= -276.2536 YYYY= -276.2536 ZZZZ= -50.0211 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -92.0845 XXZZ= -64.8608 YYZZ= -64.8608 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.038683698593D+02 E-N=-9.463065425564D+02 KE= 2.312844941852D+02 Symmetry AG KE= 7.452164184416D+01 Symmetry B1G KE= 3.771537579149D+01 Symmetry B2G KE= 2.231773187792D+00 Symmetry B3G KE= 2.231773187792D+00 Symmetry AU KE=-2.232837178582D-17 Symmetry B1U KE= 1.875963020596D+00 Symmetry B2U KE= 7.212389960711D+01 Symmetry B3U KE= 4.058406754629D+01 Exact polarizability: 79.432 -0.000 79.434 0.000 0.000 42.982 Approx polarizability: 129.743 -0.000 129.743 0.000 0.000 64.709 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.0228 -9.9958 -8.1384 -0.0077 -0.0073 0.0005 Low frequencies --- 411.4617 411.4618 624.5113 Diagonal vibrational polarizability: 0.3058300 0.3058480 6.6782294 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E2U E2U E2G Frequencies -- 411.4617 411.4618 624.5113 Red. masses -- 2.8417 2.8417 6.0926 Frc consts -- 0.2835 0.2835 1.4000 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.23 0.00 -0.00 -0.06 -0.15 -0.09 -0.00 2 6 -0.00 -0.00 -0.17 0.00 -0.00 -0.17 -0.17 -0.22 0.00 3 6 0.00 -0.00 -0.06 0.00 0.00 0.23 0.28 -0.21 0.00 4 6 0.00 0.00 0.23 0.00 0.00 -0.06 0.15 0.09 -0.00 5 6 0.00 0.00 -0.17 -0.00 -0.00 -0.17 0.17 0.22 0.00 6 6 -0.00 0.00 -0.06 0.00 0.00 0.23 -0.28 0.21 0.00 7 1 -0.00 0.00 -0.14 0.00 0.00 0.51 -0.33 0.12 -0.00 8 1 -0.00 -0.00 -0.37 -0.00 -0.00 -0.37 0.30 -0.01 -0.00 9 1 0.00 0.00 0.51 0.00 0.00 -0.14 -0.22 0.09 -0.00 10 1 0.00 0.00 -0.14 -0.00 0.00 0.51 0.33 -0.12 -0.00 11 1 -0.00 -0.00 -0.37 -0.00 -0.00 -0.37 -0.30 0.01 -0.00 12 1 0.00 0.00 0.51 0.00 -0.00 -0.14 0.22 -0.09 -0.00 4 5 6 E2G A2U B2G Frequencies -- 624.5114 683.9075 713.3782 Red. masses -- 6.0926 1.0848 3.7069 Frc consts -- 1.4000 0.2990 1.1115 IR Inten -- 0.0000 116.0708 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.35 0.00 -0.00 0.00 -0.03 0.00 -0.00 0.20 2 6 -0.28 -0.03 0.00 -0.00 -0.00 -0.03 0.00 0.00 -0.20 3 6 -0.16 -0.08 0.00 0.00 -0.00 -0.03 -0.00 0.00 0.20 4 6 0.04 -0.35 0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.20 5 6 0.28 0.03 0.00 0.00 0.00 -0.03 -0.00 -0.00 0.20 6 6 0.16 0.08 0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.20 7 1 -0.03 -0.23 -0.00 -0.00 -0.00 0.41 0.00 -0.00 -0.35 8 1 0.14 0.26 -0.00 0.00 0.00 0.41 0.00 0.00 0.35 9 1 -0.06 -0.35 -0.00 -0.00 -0.00 0.41 0.00 -0.00 -0.35 10 1 0.03 0.23 -0.00 0.00 0.00 0.41 -0.00 0.00 0.35 11 1 -0.14 -0.26 -0.00 0.00 0.00 0.41 -0.00 -0.00 -0.35 12 1 0.06 0.35 -0.00 0.00 0.00 0.41 -0.00 -0.00 0.35 7 8 9 E1G E1G E2U Frequencies -- 859.0758 859.0770 976.8430 Red. masses -- 1.2477 1.2477 1.3819 Frc consts -- 0.5425 0.5426 0.7769 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.00 -0.00 0.08 0.00 0.00 0.03 2 6 -0.00 -0.00 0.06 -0.00 -0.00 0.06 -0.00 -0.00 0.08 3 6 -0.00 0.00 0.08 -0.00 0.00 -0.02 0.00 -0.00 -0.10 4 6 -0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.03 5 6 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.00 -0.00 0.08 6 6 0.00 -0.00 -0.08 0.00 -0.00 0.02 0.00 -0.00 -0.10 7 1 0.00 -0.00 0.55 0.00 0.00 -0.15 0.00 0.00 0.55 8 1 0.00 0.00 0.40 0.00 0.00 0.40 -0.00 -0.00 -0.40 9 1 -0.00 0.00 -0.15 0.00 0.00 0.55 0.00 0.00 -0.15 10 1 -0.00 0.00 -0.55 -0.00 0.00 0.15 0.00 0.00 0.55 11 1 -0.00 -0.00 -0.40 -0.00 -0.00 -0.40 -0.00 -0.00 -0.40 12 1 -0.00 -0.00 0.15 -0.00 -0.00 -0.55 0.00 0.00 -0.15 10 11 12 E2U B2G A1G Frequencies -- 976.8431 1003.3471 1010.8892 Red. masses -- 1.3819 1.2410 6.0477 Frc consts -- 0.7769 0.7361 3.6412 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.10 0.00 0.00 0.06 0.00 0.28 -0.00 2 6 -0.00 -0.00 0.08 0.00 0.00 -0.06 0.24 0.14 0.00 3 6 -0.00 0.00 0.03 0.00 -0.00 0.06 0.24 -0.14 -0.00 4 6 0.00 0.00 -0.10 -0.00 -0.00 -0.06 -0.00 -0.28 0.00 5 6 -0.00 -0.00 0.08 -0.00 -0.00 0.06 -0.24 -0.14 -0.00 6 6 0.00 0.00 0.03 -0.00 0.00 -0.06 -0.24 0.14 0.00 7 1 0.00 0.00 -0.15 -0.00 0.00 0.40 -0.26 0.15 -0.00 8 1 -0.00 -0.00 -0.40 -0.00 -0.00 -0.40 -0.26 -0.15 0.00 9 1 0.00 0.00 0.55 -0.00 -0.00 0.40 -0.00 -0.30 -0.00 10 1 0.00 0.00 -0.15 0.00 -0.00 -0.40 0.26 -0.15 0.00 11 1 -0.00 -0.00 -0.40 0.00 0.00 0.40 0.26 0.15 -0.00 12 1 0.00 -0.00 0.55 0.00 0.00 -0.40 0.00 0.30 0.00 13 14 15 B1U E1U E1U Frequencies -- 1030.3772 1058.3009 1058.3014 Red. masses -- 6.5258 1.7258 1.7258 Frc consts -- 4.0820 1.1388 1.1388 IR Inten -- 0.0000 5.4405 5.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 -0.00 0.08 0.03 0.00 0.02 -0.12 0.00 2 6 -0.25 -0.14 -0.00 -0.04 -0.09 -0.00 -0.10 0.01 -0.00 3 6 0.25 -0.14 0.00 -0.09 0.08 -0.00 0.07 0.06 -0.00 4 6 0.00 0.29 0.00 0.08 0.03 0.00 0.02 -0.12 0.00 5 6 -0.25 -0.14 -0.00 -0.04 -0.09 -0.00 -0.10 0.01 -0.00 6 6 0.25 -0.14 0.00 -0.09 0.08 0.00 0.07 0.06 -0.00 7 1 0.25 -0.14 -0.00 -0.04 0.18 -0.00 0.29 0.44 0.00 8 1 -0.25 -0.14 0.00 0.11 -0.38 0.00 -0.27 0.29 0.00 9 1 0.00 0.29 -0.00 0.52 0.03 -0.00 0.14 -0.12 -0.00 10 1 0.25 -0.14 0.00 -0.04 0.18 -0.00 0.29 0.44 -0.00 11 1 -0.25 -0.14 0.00 0.11 -0.38 0.00 -0.27 0.29 0.00 12 1 0.00 0.29 0.00 0.52 0.03 -0.00 0.14 -0.12 -0.00 16 17 18 B2U E2G E2G Frequencies -- 1175.4960 1198.7859 1198.7859 Red. masses -- 1.1274 1.1460 1.1460 Frc consts -- 0.9178 0.9703 0.9703 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.00 -0.06 -0.00 0.00 -0.02 0.00 0.00 2 6 -0.02 0.04 -0.00 0.02 -0.04 -0.00 -0.02 0.04 -0.00 3 6 -0.02 -0.04 0.00 -0.01 -0.02 -0.00 -0.03 -0.05 0.00 4 6 0.04 -0.00 -0.00 0.06 0.00 0.00 0.02 -0.00 -0.00 5 6 -0.02 0.04 -0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 6 6 -0.02 -0.04 0.00 0.01 0.02 -0.00 0.03 0.05 -0.00 7 1 -0.20 -0.35 0.00 0.07 0.13 0.00 0.28 0.48 0.00 8 1 -0.20 0.35 -0.00 -0.20 0.35 -0.00 0.20 -0.35 -0.00 9 1 0.41 -0.00 0.00 0.55 0.00 -0.00 0.15 -0.00 0.00 10 1 -0.20 -0.35 -0.00 -0.07 -0.13 -0.00 -0.28 -0.48 -0.00 11 1 -0.20 0.35 0.00 0.20 -0.35 0.00 -0.20 0.35 0.00 12 1 0.41 -0.00 -0.00 -0.55 -0.00 -0.00 -0.15 0.00 0.00 19 20 21 B2U A2G E1U Frequencies -- 1330.0048 1389.2494 1517.1530 Red. masses -- 5.3040 1.2477 1.9834 Frc consts -- 5.5279 1.4188 2.6898 IR Inten -- 0.0000 0.0000 6.9210 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 -0.00 0.06 0.00 -0.00 -0.14 -0.02 0.00 2 6 -0.13 0.22 -0.00 0.03 -0.05 0.00 0.00 0.12 -0.00 3 6 -0.13 -0.22 0.00 -0.03 -0.05 0.00 0.06 -0.08 0.00 4 6 0.26 0.00 -0.00 -0.06 -0.00 0.00 -0.14 -0.02 0.00 5 6 -0.13 0.22 -0.00 -0.03 0.05 -0.00 0.00 0.12 -0.00 6 6 -0.13 -0.22 0.00 0.03 0.05 -0.00 0.06 -0.08 -0.00 7 1 0.16 0.28 -0.00 -0.20 -0.35 0.00 0.16 0.07 0.00 8 1 0.16 -0.28 0.00 0.20 -0.35 0.00 0.26 -0.29 0.00 9 1 -0.32 -0.00 0.00 0.40 -0.00 -0.00 0.52 -0.03 -0.00 10 1 0.16 0.28 -0.00 0.20 0.35 -0.00 0.16 0.07 0.00 11 1 0.16 -0.28 0.00 -0.20 0.35 -0.00 0.26 -0.29 -0.00 12 1 -0.32 -0.00 0.00 -0.40 0.00 0.00 0.52 -0.03 -0.00 22 23 24 E1U E2G E2G Frequencies -- 1517.1530 1632.6431 1632.6432 Red. masses -- 1.9834 5.1317 5.1317 Frc consts -- 2.6898 8.0592 8.0592 IR Inten -- 6.9206 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.00 0.31 -0.04 -0.00 0.08 0.14 -0.00 2 6 0.11 -0.06 0.00 -0.20 0.14 0.00 0.02 -0.25 0.00 3 6 -0.09 -0.11 0.00 0.17 0.00 0.00 0.12 0.29 -0.00 4 6 -0.04 0.09 -0.00 -0.31 0.04 -0.00 -0.08 -0.14 0.00 5 6 0.11 -0.06 0.00 0.20 -0.14 0.00 -0.02 0.25 0.00 6 6 -0.09 -0.11 0.00 -0.17 -0.00 0.00 -0.12 -0.29 0.00 7 1 0.24 0.47 0.00 -0.08 0.17 -0.00 0.24 0.34 -0.00 8 1 -0.12 0.37 -0.00 -0.05 0.32 -0.00 0.25 -0.20 -0.00 9 1 0.14 0.11 0.00 0.41 0.04 -0.00 0.11 -0.16 -0.00 10 1 0.24 0.47 -0.00 0.08 -0.17 0.00 -0.24 -0.34 0.00 11 1 -0.12 0.37 -0.00 0.05 -0.32 0.00 -0.25 0.20 -0.00 12 1 0.14 0.11 0.00 -0.41 -0.04 0.00 -0.11 0.16 0.00 25 26 27 B1U E2G E2G Frequencies -- 3154.8083 3164.1329 3164.1331 Red. masses -- 1.0842 1.0875 1.0875 Frc consts -- 6.3578 6.4151 6.4151 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.00 0.00 0.05 0.00 0.00 -0.01 0.00 2 6 0.03 0.02 -0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 3 6 -0.03 0.02 -0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 4 6 0.00 -0.03 -0.00 -0.00 -0.05 -0.00 -0.00 0.01 -0.00 5 6 0.03 0.02 -0.00 0.03 0.02 -0.00 0.03 0.02 -0.00 6 6 -0.03 0.02 -0.00 0.01 -0.01 -0.00 -0.04 0.02 -0.00 7 1 0.35 -0.20 -0.00 -0.13 0.08 -0.00 0.48 -0.28 -0.00 8 1 -0.35 -0.20 0.00 -0.35 -0.20 0.00 -0.35 -0.20 0.00 9 1 -0.00 0.41 -0.00 0.00 0.56 -0.00 0.00 -0.15 -0.00 10 1 0.35 -0.20 -0.00 0.13 -0.08 0.00 -0.48 0.28 0.00 11 1 -0.35 -0.20 0.00 0.35 0.20 -0.00 0.35 0.20 -0.00 12 1 -0.00 0.41 -0.00 -0.00 -0.56 0.00 -0.00 0.15 0.00 28 29 30 E1U E1U A1G Frequencies -- 3179.1672 3179.1682 3188.9043 Red. masses -- 1.0944 1.0944 1.0986 Frc consts -- 6.5170 6.5170 6.5825 IR Inten -- 35.3790 35.3753 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.00 0.04 -0.00 2 6 -0.03 -0.02 0.00 -0.03 -0.02 0.00 0.03 0.02 -0.00 3 6 0.01 -0.00 0.00 -0.04 0.03 0.00 0.03 -0.02 -0.00 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 5 6 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 6 6 0.01 -0.00 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 7 1 -0.13 0.07 0.00 0.48 -0.28 0.00 0.35 -0.20 0.00 8 1 0.35 0.20 -0.00 0.35 0.21 -0.00 0.35 0.20 -0.00 9 1 -0.00 0.56 0.00 -0.00 -0.15 0.00 -0.00 0.41 0.00 10 1 -0.13 0.07 0.00 0.48 -0.28 0.00 -0.35 0.20 -0.00 11 1 0.35 0.20 -0.00 0.35 0.21 -0.00 -0.35 -0.20 0.00 12 1 -0.00 0.56 0.00 -0.00 -0.15 0.00 0.00 -0.41 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 315.225818 315.225818 630.451636 X 0.866025 -0.500000 0.000000 Y 0.500000 0.866025 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27477 0.27477 0.13738 Rotational constants (GHZ): 5.72523 5.72523 2.86262 Zero-point vibrational energy 262726.9 (Joules/Mol) 62.79325 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 592.00 592.00 898.53 898.53 983.99 (Kelvin) 1026.39 1236.02 1236.02 1405.46 1405.46 1443.59 1454.44 1482.48 1522.66 1522.66 1691.28 1724.79 1724.79 1913.58 1998.82 2182.84 2182.84 2349.01 2349.01 4539.07 4552.48 4552.48 4574.11 4574.11 4588.12 Zero-point correction= 0.100067 (Hartree/Particle) Thermal correction to Energy= 0.104472 Thermal correction to Enthalpy= 0.105416 Thermal correction to Gibbs Free Energy= 0.074953 Sum of electronic and zero-point Energies= -232.217355 Sum of electronic and thermal Energies= -232.212951 Sum of electronic and thermal Enthalpies= -232.212006 Sum of electronic and thermal Free Energies= -232.242469 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.557 17.231 64.113 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.703 Vibrational 63.779 11.270 4.431 Vibration 1 0.775 1.445 0.921 Vibration 2 0.775 1.445 0.921 Q Log10(Q) Ln(Q) Total Bot 0.334071D-34 -34.476162 -79.384296 Total V=0 0.356131D+12 11.551610 26.598566 Vib (Bot) 0.165097D-45 -45.782261 -105.417553 Vib (Bot) 1 0.429513D+00 -0.367023 -0.845103 Vib (Bot) 2 0.429513D+00 -0.367024 -0.845103 Vib (V=0) 0.175999D+01 0.245510 0.565309 Vib (V=0) 1 0.115915D+01 0.064140 0.147689 Vib (V=0) 2 0.115915D+01 0.064140 0.147689 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432988 17.115087 Rotational 0.746641D+04 3.873112 8.918170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030551 -0.000000000 0.000017638 2 6 0.000030551 -0.000000000 -0.000017638 3 6 0.000000000 -0.000000000 -0.000035277 4 6 -0.000030551 -0.000000000 -0.000017638 5 6 -0.000030551 0.000000000 0.000017638 6 6 -0.000000000 0.000000000 0.000035277 7 1 -0.000000000 0.000000000 -0.000029252 8 1 0.000025333 -0.000000000 -0.000014626 9 1 0.000025333 -0.000000000 0.000014626 10 1 -0.000000000 -0.000000000 0.000029252 11 1 -0.000025333 0.000000000 0.000014626 12 1 -0.000025333 0.000000000 -0.000014626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035277 RMS 0.000018709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029252 RMS 0.000009955 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01666 0.01666 0.01774 0.02332 0.02332 Eigenvalues --- 0.02591 0.02836 0.02857 0.02857 0.10780 Eigenvalues --- 0.11298 0.11298 0.12197 0.12688 0.12688 Eigenvalues --- 0.19534 0.19534 0.19660 0.27458 0.35203 Eigenvalues --- 0.35203 0.35549 0.35587 0.35587 0.35778 Eigenvalues --- 0.40853 0.40853 0.46058 0.46058 0.50630 Angle between quadratic step and forces= 2.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.79D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63025 -0.00001 0.00000 -0.00001 -0.00001 2.63024 R2 2.63025 -0.00001 0.00000 -0.00001 -0.00001 2.63024 R3 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 R4 2.63025 -0.00001 0.00000 -0.00001 -0.00001 2.63024 R5 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 R6 2.63025 -0.00001 0.00000 -0.00001 -0.00001 2.63024 R7 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 R8 2.63025 -0.00001 0.00000 -0.00001 -0.00001 2.63024 R9 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 R10 2.63025 -0.00001 0.00000 -0.00001 -0.00001 2.63024 R11 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 R12 2.04793 0.00003 0.00000 0.00008 0.00008 2.04801 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 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-7.491319D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3919 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3919 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0837 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3919 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0837 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.672825D+02 0.997024D+01 0.110934D+02 aniso 0.364511D+02 0.540149D+01 0.600997D+01 xx 0.794334D+02 0.117708D+02 0.130968D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.429818D+02 0.636925D+01 0.708675D+01 zx 0.815993D-03 0.120918D-03 0.134539D-03 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.794324D+02 0.117707D+02 0.130966D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H6\BESSELMAN\03-Aug-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H6 benzene\\0,1\C,0.0282591228,0.,0.0163154121\C,0.02825 91228,0.,1.4081845879\C,1.2336531877,0.,2.1041191757\C,2.4390472526,0. ,1.4081845879\C,2.4390472526,0.,0.0163154121\C,1.2336531877,0.,-0.6796 191757\H,1.2336531877,0.,-1.7633347074\H,3.3775724336,0.,-0.5255423537 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MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 38.5 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:32:41 2024.