Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146418/Gau-2717625.inp" -scrdir="/scratch/webmo-1704971/146418/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717626. 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; --------------- C6H6O phenol Cs --------------- 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 O 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.5 B8 1.05 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 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(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,12) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,11) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,10) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.5 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,13) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 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 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 180.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(13,1,2,12) 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(13,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(13,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(12,2,3,11) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(11,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(11,3,4,10) 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(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,8) 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 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(6,5,8,9) 180.0 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= 68 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 8 0 3.766344 0.000000 -0.750000 9 1 0 4.675671 0.000000 -0.225000 10 1 0 3.411274 0.000000 1.969500 11 1 0 1.233653 0.000000 3.226750 12 1 0 -0.943968 0.000000 1.969500 13 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 O 3.840293 4.349000 3.840293 2.532973 1.500000 9 H 4.681082 4.958100 4.174368 2.756397 2.219797 10 H 3.939000 3.454536 2.184034 1.090000 2.184034 11 H 3.454536 2.184034 1.090000 2.184034 3.454536 12 H 2.184034 1.090000 2.184034 3.454536 3.939000 13 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 O 2.532973 2.742582 0.000000 9 H 3.476334 3.786186 1.050000 0.000000 10 H 3.454536 4.355242 2.742582 2.532692 0.000000 11 H 3.939000 5.029000 4.714771 4.874635 2.514500 12 H 3.454536 4.355242 5.439000 6.032924 4.355242 13 H 2.184034 2.514500 4.714771 5.628742 5.029000 11 12 13 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251840 -1.198870 0.000000 2 6 0 0.018187 -1.911120 -0.000000 3 6 0 -1.215467 -1.198870 -0.000000 4 6 0 -1.215467 0.225630 -0.000000 5 6 0 0.018187 0.937880 0.000000 6 6 0 1.251840 0.225630 0.000000 7 1 0 2.195807 0.770630 0.000000 8 8 0 0.018187 2.437880 0.000000 9 1 0 -0.891140 2.962880 0.000000 10 1 0 -2.159434 0.770630 -0.000000 11 1 0 -2.159434 -1.743870 -0.000000 12 1 0 0.018187 -3.001120 -0.000000 13 1 0 2.195807 -1.743870 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4382598 2.4015899 1.6659082 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 177 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.4542640909 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 225 RedAO= T EigKep= 4.17D-06 NBF= 163 62 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 163 62 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -307.539791293 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15517 -10.25755 -10.19364 -10.19342 -10.19212 Alpha occ. eigenvalues -- -10.19187 -10.18603 -1.00459 -0.84859 -0.75192 Alpha occ. eigenvalues -- -0.74227 -0.61874 -0.60684 -0.53732 -0.49978 Alpha occ. eigenvalues -- -0.46540 -0.44924 -0.43209 -0.39117 -0.38658 Alpha occ. eigenvalues -- -0.36708 -0.34560 -0.33325 -0.26226 -0.23961 Alpha virt. eigenvalues -- -0.02959 -0.01883 -0.01274 0.00564 0.02250 Alpha virt. eigenvalues -- 0.03344 0.04553 0.06288 0.06597 0.06967 Alpha virt. eigenvalues -- 0.08671 0.09175 0.09496 0.11084 0.11906 Alpha virt. eigenvalues -- 0.12596 0.13586 0.13796 0.13911 0.14212 Alpha virt. eigenvalues -- 0.14597 0.16937 0.17762 0.18761 0.19296 Alpha virt. eigenvalues -- 0.19422 0.20244 0.20515 0.21328 0.21831 Alpha virt. eigenvalues -- 0.22162 0.23053 0.24358 0.25594 0.26992 Alpha virt. eigenvalues -- 0.28316 0.29084 0.30200 0.31882 0.32514 Alpha virt. eigenvalues -- 0.34615 0.35521 0.42856 0.47336 0.47858 Alpha virt. eigenvalues -- 0.48054 0.50004 0.50711 0.50967 0.52674 Alpha virt. eigenvalues -- 0.52733 0.53491 0.54512 0.54708 0.58336 Alpha virt. eigenvalues -- 0.59587 0.60365 0.61337 0.62494 0.63158 Alpha virt. eigenvalues -- 0.64114 0.66795 0.67215 0.67959 0.70104 Alpha virt. eigenvalues -- 0.74701 0.74902 0.75922 0.76471 0.78300 Alpha virt. eigenvalues -- 0.80094 0.80919 0.81163 0.81912 0.82686 Alpha virt. eigenvalues -- 0.83958 0.86000 0.86621 0.97628 0.98684 Alpha virt. eigenvalues -- 1.02596 1.06303 1.10072 1.10630 1.11675 Alpha virt. eigenvalues -- 1.16142 1.18877 1.20664 1.21048 1.22599 Alpha virt. eigenvalues -- 1.27575 1.28075 1.28830 1.29704 1.31342 Alpha virt. eigenvalues -- 1.31367 1.32477 1.32863 1.43417 1.47556 Alpha virt. eigenvalues -- 1.50012 1.51133 1.51838 1.52623 1.56487 Alpha virt. eigenvalues -- 1.56705 1.60807 1.62910 1.67134 1.73682 Alpha virt. eigenvalues -- 1.75363 1.76634 1.81967 1.93869 1.95102 Alpha virt. eigenvalues -- 1.96662 2.01877 2.03835 2.14259 2.20063 Alpha virt. eigenvalues -- 2.26058 2.29385 2.29701 2.29858 2.48404 Alpha virt. eigenvalues -- 2.57943 2.60174 2.61325 2.62354 2.66337 Alpha virt. eigenvalues -- 2.71678 2.73030 2.74677 2.75313 2.80514 Alpha virt. eigenvalues -- 2.80539 2.81964 2.82472 2.83943 2.86741 Alpha virt. eigenvalues -- 2.95122 2.97641 3.06260 3.08243 3.09590 Alpha virt. eigenvalues -- 3.13569 3.19176 3.20537 3.25829 3.30075 Alpha virt. eigenvalues -- 3.30703 3.30843 3.31099 3.33815 3.35732 Alpha virt. eigenvalues -- 3.36991 3.37579 3.47199 3.49573 3.52405 Alpha virt. eigenvalues -- 3.53804 3.54825 3.55779 3.55822 3.55826 Alpha virt. eigenvalues -- 3.60310 3.64880 3.69159 3.72284 3.72836 Alpha virt. eigenvalues -- 3.75432 3.77499 3.81223 3.86389 3.89469 Alpha virt. eigenvalues -- 3.93088 3.93489 3.99478 4.03890 4.36828 Alpha virt. eigenvalues -- 4.45570 4.55456 4.69095 4.73324 4.99639 Alpha virt. eigenvalues -- 5.12962 5.35009 5.69011 6.80830 6.92114 Alpha virt. eigenvalues -- 6.97555 7.27733 7.35083 23.59617 23.88320 Alpha virt. eigenvalues -- 23.90100 23.97860 24.02153 24.02607 49.93183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052395 0.382284 0.135367 -0.252454 0.258282 0.215454 2 C 0.382284 4.996045 0.427468 0.074874 -0.286316 0.164096 3 C 0.135367 0.427468 5.103003 0.128599 0.185196 -0.185686 4 C -0.252454 0.074874 0.128599 5.741379 0.236109 -0.127782 5 C 0.258282 -0.286316 0.185196 0.236109 5.366274 -0.247737 6 C 0.215454 0.164096 -0.185686 -0.127782 -0.247737 5.970369 7 H -0.077149 0.027984 -0.014877 0.029245 -0.063521 0.435851 8 O 0.022567 -0.014220 0.046943 -0.173448 0.542299 -0.288028 9 H -0.001876 0.001725 -0.004118 -0.073120 -0.019326 0.090167 10 H -0.006855 0.030696 -0.018650 0.480155 -0.148793 -0.005731 11 H 0.021435 -0.062664 0.404054 -0.042364 0.022725 -0.008944 12 H -0.072067 0.423920 -0.067259 0.029615 -0.006852 0.027122 13 H 0.424999 -0.063381 0.024466 -0.006284 0.020742 -0.065318 7 8 9 10 11 12 1 C -0.077149 0.022567 -0.001876 -0.006855 0.021435 -0.072067 2 C 0.027984 -0.014220 0.001725 0.030696 -0.062664 0.423920 3 C -0.014877 0.046943 -0.004118 -0.018650 0.404054 -0.067259 4 C 0.029245 -0.173448 -0.073120 0.480155 -0.042364 0.029615 5 C -0.063521 0.542299 -0.019326 -0.148793 0.022725 -0.006852 6 C 0.435851 -0.288028 0.090167 -0.005731 -0.008944 0.027122 7 H 0.562676 -0.000922 -0.000347 -0.000236 0.000088 -0.000348 8 O -0.000922 8.134074 0.243654 -0.007985 -0.000442 0.000121 9 H -0.000347 0.243654 0.476043 0.006500 -0.000046 -0.000003 10 H -0.000236 -0.007985 0.006500 0.592226 -0.005052 -0.000371 11 H 0.000088 -0.000442 -0.000046 -0.005052 0.582519 -0.004538 12 H -0.000348 0.000121 -0.000003 -0.000371 -0.004538 0.585256 13 H -0.004969 -0.000335 0.000019 0.000081 -0.000392 -0.004352 13 1 C 0.424999 2 C -0.063381 3 C 0.024466 4 C -0.006284 5 C 0.020742 6 C -0.065318 7 H -0.004969 8 O -0.000335 9 H 0.000019 10 H 0.000081 11 H -0.000392 12 H -0.004352 13 H 0.578261 Mulliken charges: 1 1 C -0.102380 2 C -0.102510 3 C -0.164506 4 C -0.044524 5 C 0.140919 6 C 0.026169 7 H 0.106525 8 O -0.504278 9 H 0.280728 10 H 0.084017 11 H 0.093622 12 H 0.089755 13 H 0.096464 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005916 2 C -0.012755 3 C -0.070884 4 C 0.039493 5 C 0.140919 6 C 0.132694 8 O -0.223550 Electronic spatial extent (au): = 709.8346 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3452 Y= -0.4929 Z= 0.0000 Tot= 1.4326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1987 YY= -37.7924 ZZ= -46.2154 XY= -5.0642 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5368 YY= 1.9431 ZZ= -6.4799 XY= -5.0642 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5879 YYY= 9.3198 ZZZ= 0.0000 XYY= -16.0639 XXY= 5.5965 XXZ= 0.0000 XZZ= -0.2113 YZZ= 5.2941 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -285.7021 YYYY= -516.3751 ZZZZ= -55.2015 XXXY= 0.4566 XXXZ= -0.0000 YYYX= -46.2338 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -125.6057 XXZZ= -69.3957 YYZZ= -117.4524 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.4049 N-N= 2.624542640909D+02 E-N=-1.240953081233D+03 KE= 3.054211229932D+02 Symmetry A' KE= 2.944540810674D+02 Symmetry A" KE= 1.096704192580D+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 0.025595016 -0.000000000 0.016964107 2 6 0.018249889 -0.000000000 -0.010434154 3 6 -0.001164919 -0.000000000 -0.027440565 4 6 -0.018582823 0.000000000 -0.011281615 5 6 0.034226569 -0.000000000 0.007174076 6 6 0.007794374 -0.000000000 0.012245089 7 1 0.001611221 0.000000000 0.005199804 8 8 -0.006957862 0.000000000 0.032543318 9 1 -0.067675458 0.000000000 -0.016215313 10 1 -0.003806261 0.000000000 -0.002614396 11 1 0.000823710 -0.000000000 -0.005137301 12 1 0.004444517 -0.000000000 -0.002483420 13 1 0.005442027 -0.000000000 0.001480370 ------------------------------------------------------------------- Cartesian Forces: Max 0.067675458 RMS 0.016117765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072798338 RMS 0.017502778 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.01511 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 RFO step: Lambda=-4.65145038D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.07731024 RMS(Int)= 0.00245964 Iteration 2 RMS(Cart)= 0.00203891 RMS(Int)= 0.00002631 Iteration 3 RMS(Cart)= 0.00001621 RMS(Int)= 0.00002422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002422 ClnCor: largest displacement from symmetrization is 1.71D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02806 0.00000 -0.04981 -0.04985 2.64207 R2 2.69191 -0.02987 0.00000 -0.05327 -0.05327 2.63865 R3 2.05980 -0.00545 0.00000 -0.01142 -0.01142 2.04838 R4 2.69191 -0.02904 0.00000 -0.05145 -0.05149 2.64043 R5 2.05980 -0.00509 0.00000 -0.01066 -0.01066 2.04914 R6 2.69191 -0.02989 0.00000 -0.05309 -0.05309 2.63882 R7 2.05980 -0.00514 0.00000 -0.01076 -0.01076 2.04904 R8 2.69191 -0.03134 0.00000 -0.05589 -0.05585 2.63606 R9 2.05980 -0.00460 0.00000 -0.00964 -0.00964 2.05016 R10 2.69191 -0.03713 0.00000 -0.06631 -0.06627 2.62565 R11 2.83459 -0.07280 0.00000 -0.16250 -0.16250 2.67209 R12 2.05980 -0.00520 0.00000 -0.01089 -0.01089 2.04891 R13 1.98421 -0.06672 0.00000 -0.12384 -0.12384 1.86037 A1 2.09440 0.00300 0.00000 0.00977 0.00973 2.10413 A2 2.09440 -0.00002 0.00000 0.00105 0.00107 2.09546 A3 2.09440 -0.00298 0.00000 -0.01081 -0.01080 2.08360 A4 2.09440 -0.00170 0.00000 -0.00419 -0.00427 2.09013 A5 2.09440 0.00092 0.00000 0.00239 0.00243 2.09682 A6 2.09440 0.00078 0.00000 0.00180 0.00184 2.09623 A7 2.09440 0.00020 0.00000 0.00168 0.00163 2.09603 A8 2.09440 0.00075 0.00000 0.00256 0.00258 2.09697 A9 2.09440 -0.00095 0.00000 -0.00423 -0.00421 2.09018 A10 2.09440 -0.00415 0.00000 -0.01246 -0.01242 2.08197 A11 2.09440 0.00245 0.00000 0.00772 0.00770 2.10209 A12 2.09440 0.00171 0.00000 0.00474 0.00472 2.09912 A13 2.09440 0.00860 0.00000 0.02379 0.02387 2.11826 A14 2.09440 0.00891 0.00000 0.02493 0.02489 2.11928 A15 2.09440 -0.01751 0.00000 -0.04872 -0.04875 2.04564 A16 2.09440 -0.00594 0.00000 -0.01859 -0.01854 2.07585 A17 2.09440 0.00463 0.00000 0.01593 0.01591 2.11031 A18 2.09440 0.00131 0.00000 0.00265 0.00263 2.09703 A19 2.09440 -0.03928 0.00000 -0.15720 -0.15720 1.93720 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 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.072798 0.000450 NO RMS Force 0.017503 0.000300 NO Maximum Displacement 0.441849 0.001800 NO RMS Displacement 0.076966 0.001200 NO Predicted change in Energy=-2.465064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057042 0.000000 0.006285 2 6 0 0.049952 0.000000 1.404388 3 6 0 1.259449 0.000000 2.103984 4 6 0 2.470468 -0.000000 1.408731 5 6 0 2.456540 -0.000000 0.013856 6 6 0 1.263016 -0.000000 -0.697499 7 1 0 1.275217 -0.000000 -1.781667 8 8 0 3.655716 -0.000000 -0.735413 9 1 0 4.441855 -0.000000 -0.142824 10 1 0 3.412858 -0.000000 1.946228 11 1 0 1.261375 0.000000 3.188289 12 1 0 -0.890558 0.000000 1.944085 13 1 0 -0.878349 0.000000 -0.541444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398121 0.000000 3 C 2.417877 1.397254 0.000000 4 C 2.791322 2.420519 1.396404 0.000000 5 C 2.399510 2.779432 2.408664 1.394944 0.000000 6 C 1.396311 2.426819 2.801486 2.427786 1.389433 7 H 2.163498 3.413535 3.885684 3.406944 2.149286 8 O 3.674312 4.192884 3.715410 2.449932 1.414011 9 H 4.387347 4.656465 3.895620 2.508722 1.991488 10 H 3.876195 3.406278 2.159180 1.084898 2.156063 11 H 3.402289 2.156351 1.084306 2.151449 3.391967 12 H 2.157085 1.084358 2.155945 3.403395 3.863786 13 H 1.083956 2.155923 3.401245 3.875274 3.380804 6 7 8 9 10 6 C 0.000000 7 H 1.084237 0.000000 8 O 2.393000 2.600274 0.000000 9 H 3.226868 3.565586 0.984467 0.000000 10 H 3.407509 4.297292 2.692615 2.328727 0.000000 11 H 3.885788 4.969976 4.596553 4.605623 2.484270 12 H 3.408203 4.309502 5.277150 5.726239 4.303417 13 H 2.147043 2.485155 4.538212 5.335116 4.960138 11 12 13 11 H 0.000000 12 H 2.485731 0.000000 13 H 4.299921 2.485559 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229648 -1.139440 0.000000 2 6 0 0.030438 -1.858217 0.000000 3 6 0 -1.187978 -1.174273 0.000000 4 6 0 -1.207146 0.222000 -0.000000 5 6 0 0.000000 0.921049 -0.000000 6 6 0 1.220390 0.256840 -0.000000 7 1 0 2.146908 0.819987 -0.000000 8 8 0 0.033340 2.334666 -0.000000 9 1 0 -0.877210 2.708932 -0.000000 10 1 0 -2.149947 0.758775 -0.000000 11 1 0 -2.121814 -1.725335 0.000000 12 1 0 0.045544 -2.942469 0.000000 13 1 0 2.177683 -1.664978 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6251916 2.5856452 1.7714089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 177 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.6996115641 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 225 RedAO= T EigKep= 3.56D-06 NBF= 163 62 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 163 62 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146418/Gau-2717626.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.000000 -0.000000 -0.003359 Ang= -0.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -307.564936756 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0047 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 0.005355909 -0.000000000 0.003163587 2 6 0.002457744 -0.000000000 -0.001227399 3 6 -0.000873200 -0.000000000 -0.006069069 4 6 -0.005999993 0.000000000 -0.000679184 5 6 0.027603769 -0.000000000 -0.008308178 6 6 -0.005069984 0.000000000 0.002562795 7 1 0.001386274 0.000000000 0.001407923 8 8 -0.007748373 0.000000000 0.018723037 9 1 -0.018598682 0.000000000 -0.008335418 10 1 -0.000038829 -0.000000000 -0.000268170 11 1 0.000235765 -0.000000000 -0.000716680 12 1 0.000912053 -0.000000000 -0.000519002 13 1 0.000377548 -0.000000000 0.000265758 ------------------------------------------------------------------- Cartesian Forces: Max 0.027603769 RMS 0.006822672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027848246 RMS 0.004922574 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.51D-02 DEPred=-2.47D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.01518 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16818 0.21979 0.22022 0.23671 0.25225 Eigenvalues --- 0.29093 0.34808 0.34813 0.34813 0.34813 Eigenvalues --- 0.34872 0.38282 0.38307 0.39331 0.41760 Eigenvalues --- 0.41790 0.41790 0.45828 RFO step: Lambda=-1.18886099D-03 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.27465. Iteration 1 RMS(Cart)= 0.01997917 RMS(Int)= 0.00011548 Iteration 2 RMS(Cart)= 0.00010912 RMS(Int)= 0.00000983 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000983 ClnCor: largest displacement from symmetrization is 1.08D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64207 -0.00553 -0.01369 0.00238 -0.01133 2.63074 R2 2.63865 -0.00523 -0.01463 0.00492 -0.00971 2.62893 R3 2.04838 -0.00046 -0.00314 0.00299 -0.00015 2.04823 R4 2.64043 -0.00560 -0.01414 0.00276 -0.01139 2.62903 R5 2.04914 -0.00105 -0.00293 0.00053 -0.00240 2.04674 R6 2.63882 -0.00465 -0.01458 0.00652 -0.00805 2.63077 R7 2.04904 -0.00072 -0.00296 0.00178 -0.00117 2.04787 R8 2.63606 -0.00397 -0.01534 0.00997 -0.00535 2.63071 R9 2.05016 -0.00017 -0.00265 0.00333 0.00068 2.05084 R10 2.62565 -0.00194 -0.01820 0.02026 0.00207 2.62772 R11 2.67209 -0.02785 -0.04463 -0.04151 -0.08614 2.58595 R12 2.04891 -0.00139 -0.00299 -0.00063 -0.00362 2.04529 R13 1.86037 -0.01987 -0.03401 -0.01447 -0.04848 1.81189 A1 2.10413 0.00075 0.00267 -0.00095 0.00170 2.10583 A2 2.09546 -0.00041 0.00029 -0.00303 -0.00272 2.09274 A3 2.08360 -0.00033 -0.00297 0.00397 0.00102 2.08462 A4 2.09013 -0.00087 -0.00117 -0.00430 -0.00550 2.08462 A5 2.09682 0.00044 0.00067 0.00202 0.00271 2.09953 A6 2.09623 0.00043 0.00051 0.00228 0.00280 2.09903 A7 2.09603 0.00130 0.00045 0.00578 0.00622 2.10225 A8 2.09697 -0.00041 0.00071 -0.00279 -0.00208 2.09490 A9 2.09018 -0.00089 -0.00116 -0.00299 -0.00414 2.08604 A10 2.08197 0.00023 -0.00341 0.00723 0.00384 2.08581 A11 2.10209 0.00011 0.00211 -0.00268 -0.00058 2.10152 A12 2.09912 -0.00033 0.00130 -0.00455 -0.00326 2.09585 A13 2.11826 -0.00200 0.00656 -0.02031 -0.01372 2.10454 A14 2.11928 0.00366 0.00684 0.00704 0.01386 2.13314 A15 2.04564 -0.00166 -0.01339 0.01328 -0.00013 2.04551 A16 2.07585 0.00060 -0.00509 0.01255 0.00747 2.08332 A17 2.11031 0.00114 0.00437 0.00151 0.00588 2.11618 A18 2.09703 -0.00173 0.00072 -0.01406 -0.01335 2.08368 A19 1.93720 -0.00844 -0.04318 0.01767 -0.02550 1.91169 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 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.027848 0.000450 NO RMS Force 0.004923 0.000300 NO Maximum Displacement 0.116949 0.001800 NO RMS Displacement 0.019926 0.001200 NO Predicted change in Energy=-2.287437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068428 0.000000 0.008026 2 6 0 0.058162 0.000000 1.400116 3 6 0 1.264664 0.000000 2.092836 4 6 0 2.474071 0.000000 1.403349 5 6 0 2.469712 -0.000000 0.011245 6 6 0 1.270384 -0.000000 -0.692447 7 1 0 1.289571 -0.000000 -1.774597 8 8 0 3.625124 -0.000000 -0.721977 9 1 0 4.379968 -0.000000 -0.130763 10 1 0 3.414839 0.000000 1.944406 11 1 0 1.267807 0.000000 3.176517 12 1 0 -0.881027 0.000000 1.939560 13 1 0 -0.867123 0.000000 -0.539269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392128 0.000000 3 C 2.403625 1.391225 0.000000 4 C 2.781015 2.415911 1.392142 0.000000 5 C 2.401286 2.782901 2.405237 1.392111 0.000000 6 C 1.391172 2.418326 2.785289 2.416862 1.390529 7 H 2.160772 3.405168 3.867513 3.391516 2.140552 8 O 3.630839 4.150482 3.673547 2.417009 1.368427 9 H 4.313773 4.584931 3.827468 2.446618 1.915527 10 H 3.866268 3.400519 2.155292 1.085259 2.151831 11 H 3.387897 2.149149 1.083685 2.144574 3.385783 12 H 2.152276 1.083087 2.151158 3.397677 3.865987 13 H 1.083877 2.148806 3.387107 3.864886 3.381943 6 7 8 9 10 6 C 0.000000 7 H 1.082320 0.000000 8 O 2.354926 2.561800 0.000000 9 H 3.159905 3.500392 0.958813 0.000000 10 H 3.398777 4.283427 2.674663 2.288625 0.000000 11 H 3.868965 4.951162 4.555788 4.541327 2.475448 12 H 3.399416 4.301913 5.233467 5.653699 4.295869 13 H 2.142989 2.485431 4.495961 5.262969 4.950135 11 12 13 11 H 0.000000 12 H 2.479425 0.000000 13 H 4.285439 2.478868 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218027 -1.136135 0.000000 2 6 0 0.022567 -1.849504 0.000000 3 6 0 -1.185484 -1.159490 0.000000 4 6 0 -1.202874 0.232543 -0.000000 5 6 0 -0.000000 0.933305 -0.000000 6 6 0 1.213884 0.255031 -0.000000 7 1 0 2.137511 0.819238 -0.000000 8 8 0 0.047657 2.300902 -0.000000 9 1 0 -0.844270 2.652739 -0.000000 10 1 0 -2.145635 0.770120 -0.000000 11 1 0 -2.121732 -1.705212 0.000000 12 1 0 0.032614 -2.932544 0.000000 13 1 0 2.163528 -1.666057 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6808729 2.6327985 1.7990359 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 177 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.6707013383 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 225 RedAO= T EigKep= 3.45D-06 NBF= 163 62 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 163 62 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146418/Gau-2717626.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000000 0.000000 0.002335 Ang= 0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -307.566824370 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0040 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 0.001598776 -0.000000000 -0.001024956 2 6 -0.000029976 0.000000000 0.000898715 3 6 0.000127219 -0.000000000 -0.000551277 4 6 -0.002487260 0.000000000 0.001230358 5 6 0.001815120 -0.000000000 -0.000824374 6 6 -0.004204228 0.000000000 0.001417136 7 1 0.000484816 -0.000000000 -0.000171186 8 8 -0.002385598 0.000000000 -0.003645995 9 1 0.004210380 -0.000000000 0.002798189 10 1 0.000135935 -0.000000000 0.000095365 11 1 0.000240820 -0.000000000 -0.000060695 12 1 0.000218485 -0.000000000 -0.000033760 13 1 0.000275510 -0.000000000 -0.000127519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210380 RMS 0.001442307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039846 RMS 0.000886621 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-03 DEPred=-2.29D-03 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2427D-01 Trust test= 8.25D-01 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.01514 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.15904 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.17242 0.21938 0.22021 0.22772 0.25233 Eigenvalues --- 0.32317 0.34806 0.34813 0.34813 0.34822 Eigenvalues --- 0.34873 0.38139 0.38265 0.41224 0.41751 Eigenvalues --- 0.41790 0.42513 0.52180 RFO step: Lambda=-7.93985881D-05 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.07293. Iteration 1 RMS(Cart)= 0.00254575 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 9.72D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63074 0.00042 0.00083 -0.00063 0.00020 2.63094 R2 2.62893 -0.00171 0.00071 -0.00516 -0.00445 2.62448 R3 2.04823 -0.00017 0.00001 -0.00063 -0.00062 2.04761 R4 2.62903 -0.00067 0.00083 -0.00305 -0.00222 2.62681 R5 2.04674 -0.00021 0.00018 -0.00088 -0.00070 2.04604 R6 2.63077 -0.00085 0.00059 -0.00313 -0.00254 2.62822 R7 2.04787 -0.00006 0.00009 -0.00040 -0.00031 2.04756 R8 2.63071 0.00115 0.00039 0.00154 0.00193 2.63264 R9 2.05084 0.00017 -0.00005 0.00036 0.00031 2.05115 R10 2.62772 0.00161 -0.00015 0.00297 0.00282 2.63054 R11 2.58595 0.00200 0.00628 -0.00327 0.00302 2.58897 R12 2.04529 0.00018 0.00026 0.00005 0.00031 2.04560 R13 1.81189 0.00504 0.00354 0.00642 0.00996 1.82185 A1 2.10583 0.00040 -0.00012 0.00165 0.00152 2.10735 A2 2.09274 0.00006 0.00020 0.00061 0.00081 2.09355 A3 2.08462 -0.00045 -0.00007 -0.00226 -0.00233 2.08228 A4 2.08462 -0.00028 0.00040 -0.00220 -0.00180 2.08282 A5 2.09953 0.00022 -0.00020 0.00157 0.00138 2.10091 A6 2.09903 0.00006 -0.00020 0.00063 0.00042 2.09945 A7 2.10225 0.00016 -0.00045 0.00093 0.00047 2.10272 A8 2.09490 0.00016 0.00015 0.00112 0.00128 2.09617 A9 2.08604 -0.00033 0.00030 -0.00205 -0.00175 2.08429 A10 2.08581 0.00083 -0.00028 0.00363 0.00335 2.08916 A11 2.10152 -0.00043 0.00004 -0.00175 -0.00171 2.09981 A12 2.09585 -0.00040 0.00024 -0.00188 -0.00164 2.09422 A13 2.10454 -0.00175 0.00100 -0.00696 -0.00596 2.09858 A14 2.13314 0.00089 -0.00101 0.00472 0.00371 2.13684 A15 2.04551 0.00086 0.00001 0.00225 0.00226 2.04777 A16 2.08332 0.00064 -0.00054 0.00296 0.00242 2.08574 A17 2.11618 0.00017 -0.00043 0.00234 0.00191 2.11809 A18 2.08368 -0.00081 0.00097 -0.00530 -0.00432 2.07935 A19 1.91169 0.00071 0.00186 -0.00161 0.00025 1.91194 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 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.012710 0.001800 NO RMS Displacement 0.002547 0.001200 NO Predicted change in Energy=-5.237239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068660 0.000000 0.009031 2 6 0 0.057105 0.000000 1.401215 3 6 0 1.263191 0.000000 2.092296 4 6 0 2.471154 -0.000000 1.402991 5 6 0 2.470898 -0.000000 0.009857 6 6 0 1.268163 0.000000 -0.690970 7 1 0 1.288772 -0.000000 -1.773260 8 8 0 3.627101 -0.000000 -0.725097 9 1 0 4.386694 -0.000000 -0.131401 10 1 0 3.411355 -0.000000 1.945361 11 1 0 1.268664 0.000000 3.175803 12 1 0 -0.881520 0.000000 1.940898 13 1 0 -0.865657 0.000000 -0.539725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392232 0.000000 3 C 2.401436 1.390049 0.000000 4 C 2.777607 2.414050 1.390796 0.000000 5 C 2.402238 2.786086 2.407303 1.393134 0.000000 6 C 1.388816 2.417416 2.783270 2.414925 1.392024 7 H 2.159916 3.405040 3.865640 3.389189 2.139376 8 O 3.633379 4.155247 3.677740 2.421771 1.370023 9 H 4.320316 4.592848 3.834200 2.454313 1.920996 10 H 3.863027 3.398100 2.153182 1.085422 2.151891 11 H 3.386510 2.148729 1.083521 2.142159 3.386530 12 H 2.152894 1.082716 2.150049 3.395551 3.868802 13 H 1.083551 2.149125 3.385192 3.861147 3.381515 6 7 8 9 10 6 C 0.000000 7 H 1.082486 0.000000 8 O 2.359184 2.562504 0.000000 9 H 3.168336 3.506112 0.964084 0.000000 10 H 3.397574 4.281764 2.679159 2.294390 0.000000 11 H 3.866773 4.949104 4.558426 4.545295 2.470853 12 H 3.398216 4.301760 5.237862 5.661140 4.292877 13 H 2.139174 2.482575 4.496580 5.268199 4.946563 11 12 13 11 H 0.000000 12 H 2.479573 0.000000 13 H 4.284912 2.480674 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216791 -1.136097 0.000000 2 6 0 0.022021 -1.850824 0.000000 3 6 0 -1.184521 -1.160539 0.000000 4 6 0 -1.201569 0.230153 -0.000000 5 6 0 0.000000 0.935175 -0.000000 6 6 0 1.213251 0.252715 0.000000 7 1 0 2.136185 0.818373 0.000000 8 8 0 0.048523 2.304338 -0.000000 9 1 0 -0.848008 2.658866 -0.000000 10 1 0 -2.145264 0.766419 -0.000000 11 1 0 -2.121708 -1.704321 0.000000 12 1 0 0.031756 -2.933496 0.000000 13 1 0 2.163015 -1.664056 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6886172 2.6276628 1.7974103 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 177 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.5995063844 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 225 RedAO= T EigKep= 3.42D-06 NBF= 163 62 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 163 62 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146418/Gau-2717626.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000014 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -307.566878445 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0041 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 0.000120140 -0.000000000 -0.000483420 2 6 -0.000334308 0.000000000 0.000443078 3 6 -0.000091164 0.000000000 0.000174267 4 6 -0.000113882 0.000000000 -0.000093856 5 6 0.000848141 -0.000000000 -0.000160423 6 6 -0.000895594 0.000000000 0.000202381 7 1 0.000122401 -0.000000000 -0.000165480 8 8 0.000285492 -0.000000000 0.000310567 9 1 -0.000113615 0.000000000 -0.000276699 10 1 0.000134708 -0.000000000 0.000085537 11 1 0.000120994 -0.000000000 0.000071416 12 1 -0.000033184 0.000000000 -0.000015069 13 1 -0.000050130 0.000000000 -0.000092300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895594 RMS 0.000256812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675796 RMS 0.000162187 Search for a local minimum. Step number 4 out of a maximum of 68 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 4 DE= -5.41D-05 DEPred=-5.24D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4853D-01 4.9341D-02 Trust test= 1.03D+00 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00369 0.01512 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.15029 0.15992 0.16000 0.16000 0.16017 Eigenvalues --- 0.17120 0.20323 0.22053 0.22121 0.25209 Eigenvalues --- 0.32268 0.34746 0.34809 0.34813 0.34813 Eigenvalues --- 0.34935 0.37928 0.38251 0.40396 0.41732 Eigenvalues --- 0.41784 0.48388 0.52183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.77653512D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12773 -0.12773 Iteration 1 RMS(Cart)= 0.00079862 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 8.53D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63094 0.00051 0.00003 0.00111 0.00114 2.63208 R2 2.62448 -0.00004 -0.00057 0.00008 -0.00049 2.62399 R3 2.04761 0.00009 -0.00008 0.00029 0.00021 2.04782 R4 2.62681 0.00031 -0.00028 0.00080 0.00051 2.62733 R5 2.04604 0.00002 -0.00009 0.00009 -0.00000 2.04603 R6 2.62822 0.00032 -0.00032 0.00086 0.00053 2.62876 R7 2.04756 0.00007 -0.00004 0.00021 0.00017 2.04773 R8 2.63264 0.00016 0.00025 0.00006 0.00031 2.63295 R9 2.05115 0.00016 0.00004 0.00043 0.00047 2.05162 R10 2.63054 0.00068 0.00036 0.00127 0.00163 2.63217 R11 2.58897 0.00013 0.00039 -0.00040 -0.00001 2.58895 R12 2.04560 0.00017 0.00004 0.00045 0.00049 2.04609 R13 1.82185 -0.00026 0.00127 -0.00189 -0.00062 1.82124 A1 2.10735 0.00001 0.00019 -0.00006 0.00013 2.10749 A2 2.09355 0.00005 0.00010 0.00028 0.00039 2.09394 A3 2.08228 -0.00006 -0.00030 -0.00022 -0.00052 2.08176 A4 2.08282 -0.00015 -0.00023 -0.00055 -0.00078 2.08204 A5 2.10091 0.00004 0.00018 0.00004 0.00022 2.10113 A6 2.09945 0.00010 0.00005 0.00051 0.00057 2.10002 A7 2.10272 0.00007 0.00006 0.00029 0.00035 2.10307 A8 2.09617 0.00009 0.00016 0.00056 0.00072 2.09690 A9 2.08429 -0.00016 -0.00022 -0.00085 -0.00107 2.08322 A10 2.08916 0.00016 0.00043 0.00040 0.00083 2.08999 A11 2.09981 -0.00009 -0.00022 -0.00024 -0.00046 2.09935 A12 2.09422 -0.00007 -0.00021 -0.00017 -0.00038 2.09384 A13 2.09858 -0.00031 -0.00076 -0.00083 -0.00160 2.09698 A14 2.13684 0.00013 0.00047 0.00039 0.00087 2.13771 A15 2.04777 0.00018 0.00029 0.00044 0.00073 2.04849 A16 2.08574 0.00022 0.00031 0.00076 0.00107 2.08680 A17 2.11809 0.00001 0.00024 0.00021 0.00045 2.11854 A18 2.07935 -0.00023 -0.00055 -0.00096 -0.00152 2.07784 A19 1.91194 0.00027 0.00003 0.00120 0.00123 1.91318 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 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.002694 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-2.388322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068238 0.000000 0.008999 2 6 0 0.056134 0.000000 1.401782 3 6 0 1.262730 0.000000 2.092521 4 6 0 2.470905 -0.000000 1.403020 5 6 0 2.471743 -0.000000 0.009720 6 6 0 1.267696 0.000000 -0.690565 7 1 0 1.289075 0.000000 -1.773098 8 8 0 3.627880 -0.000000 -0.725324 9 1 0 4.387994 -0.000000 -0.132826 10 1 0 3.411098 -0.000000 1.945897 11 1 0 1.269415 0.000000 3.176111 12 1 0 -0.882581 0.000000 1.941303 13 1 0 -0.865748 0.000000 -0.540539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392835 0.000000 3 C 2.401640 1.390321 0.000000 4 C 2.777787 2.414771 1.391078 0.000000 5 C 2.403505 2.788010 2.408271 1.393300 0.000000 6 C 1.388557 2.417809 2.783090 2.414707 1.392885 7 H 2.160165 3.405877 3.865708 3.388871 2.139426 8 O 3.634595 4.157156 3.678883 2.422486 1.370015 9 H 4.322084 4.595654 3.836593 2.456432 1.921546 10 H 3.863455 3.398800 2.153366 1.085670 2.152015 11 H 3.387244 2.149487 1.083611 2.141828 3.386978 12 H 2.153568 1.082714 2.150634 3.396412 3.870724 13 H 1.083661 2.149994 3.385767 3.861433 3.382548 6 7 8 9 10 6 C 0.000000 7 H 1.082743 0.000000 8 O 2.360439 2.562779 0.000000 9 H 3.169753 3.506251 0.963757 0.000000 10 H 3.397809 4.281811 2.680003 2.296828 0.000000 11 H 3.866677 4.949248 4.558898 4.546933 2.469865 12 H 3.398592 4.302658 5.239767 5.664007 4.293682 13 H 2.138712 2.482430 4.497425 5.269538 4.947097 11 12 13 11 H 0.000000 12 H 2.481096 0.000000 13 H 4.286304 2.481899 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216726 -1.136715 0.000000 2 6 0 0.021504 -1.851862 0.000000 3 6 0 -1.184795 -1.160606 0.000000 4 6 0 -1.201367 0.230373 -0.000000 5 6 0 0.000000 0.936065 -0.000000 6 6 0 1.213245 0.251838 0.000000 7 1 0 2.136167 0.818008 0.000000 8 8 0 0.049042 2.305203 -0.000000 9 1 0 -0.846613 2.661054 -0.000000 10 1 0 -2.145337 0.766658 -0.000000 11 1 0 -2.122829 -1.703104 0.000000 12 1 0 0.031102 -2.934534 0.000000 13 1 0 2.163299 -1.664274 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6883306 2.6254984 1.7963688 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 177 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.5394470354 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 225 RedAO= T EigKep= 3.42D-06 NBF= 163 62 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 163 62 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146418/Gau-2717626.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000133 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -307.566880933 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0041 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 0.000024591 -0.000000000 -0.000089840 2 6 0.000044720 0.000000000 0.000115751 3 6 -0.000148886 0.000000000 0.000008655 4 6 0.000108145 -0.000000000 -0.000142084 5 6 0.000108330 -0.000000000 0.000035284 6 6 -0.000038062 0.000000000 0.000009393 7 1 0.000009513 -0.000000000 -0.000021529 8 8 -0.000163937 0.000000000 0.000044521 9 1 0.000050282 -0.000000000 0.000020493 10 1 -0.000004031 0.000000000 0.000028016 11 1 0.000028857 -0.000000000 0.000009550 12 1 -0.000007988 0.000000000 -0.000013145 13 1 -0.000011535 0.000000000 -0.000005066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163937 RMS 0.000057109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130698 RMS 0.000029616 Search for a local minimum. Step number 5 out of a maximum of 68 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 4 5 DE= -2.49D-06 DEPred=-2.39D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-03 DXNew= 8.4853D-01 1.3071D-02 Trust test= 1.04D+00 RLast= 4.36D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.01511 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.14028 0.15965 0.16000 0.16011 0.16074 Eigenvalues --- 0.16805 0.20403 0.22049 0.22140 0.25192 Eigenvalues --- 0.32904 0.34720 0.34811 0.34813 0.34837 Eigenvalues --- 0.34931 0.38208 0.38368 0.39268 0.41766 Eigenvalues --- 0.42475 0.50076 0.51374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.72965063D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09639 -0.09594 -0.00046 Iteration 1 RMS(Cart)= 0.00011269 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.46D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 0.00008 0.00011 0.00013 0.00024 2.63232 R2 2.62399 -0.00002 -0.00005 -0.00005 -0.00010 2.62389 R3 2.04782 0.00001 0.00002 0.00002 0.00004 2.04786 R4 2.62733 -0.00004 0.00005 -0.00015 -0.00010 2.62723 R5 2.04603 0.00000 -0.00000 -0.00000 -0.00000 2.04603 R6 2.62876 0.00009 0.00005 0.00019 0.00024 2.62899 R7 2.04773 0.00001 0.00002 0.00002 0.00003 2.04776 R8 2.63295 -0.00007 0.00003 -0.00020 -0.00017 2.63278 R9 2.05162 0.00001 0.00005 0.00001 0.00005 2.05167 R10 2.63217 0.00002 0.00016 -0.00003 0.00013 2.63230 R11 2.58895 -0.00013 0.00000 -0.00044 -0.00044 2.58851 R12 2.04609 0.00002 0.00005 0.00004 0.00008 2.04617 R13 1.82124 0.00005 -0.00005 0.00020 0.00015 1.82139 A1 2.10749 -0.00001 0.00001 -0.00003 -0.00001 2.10747 A2 2.09394 0.00000 0.00004 -0.00002 0.00002 2.09396 A3 2.08176 0.00001 -0.00005 0.00005 -0.00000 2.08176 A4 2.08204 -0.00001 -0.00008 0.00001 -0.00007 2.08197 A5 2.10113 -0.00001 0.00002 -0.00009 -0.00007 2.10106 A6 2.10002 0.00002 0.00005 0.00008 0.00014 2.10016 A7 2.10307 0.00000 0.00003 0.00001 0.00004 2.10311 A8 2.09690 0.00003 0.00007 0.00014 0.00021 2.09711 A9 2.08322 -0.00003 -0.00010 -0.00015 -0.00025 2.08297 A10 2.08999 -0.00001 0.00008 -0.00008 0.00000 2.09000 A11 2.09935 -0.00002 -0.00004 -0.00013 -0.00018 2.09918 A12 2.09384 0.00003 -0.00004 0.00021 0.00017 2.09401 A13 2.09698 0.00002 -0.00016 0.00013 -0.00003 2.09695 A14 2.13771 0.00001 0.00009 0.00003 0.00011 2.13782 A15 2.04849 -0.00003 0.00007 -0.00016 -0.00009 2.04841 A16 2.08680 0.00000 0.00010 -0.00004 0.00006 2.08687 A17 2.11854 0.00001 0.00004 0.00004 0.00008 2.11863 A18 2.07784 -0.00001 -0.00015 0.00000 -0.00015 2.07769 A19 1.91318 0.00003 0.00012 0.00013 0.00025 1.91342 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 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-8.648253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3886 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3903 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0827 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3911 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.0836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,8) 1.37 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0827 -DE/DX = 0.0 ! ! R13 R(8,9) 0.9638 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.7501 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.9738 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.2761 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2919 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.3858 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.3223 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4969 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.1433 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.3598 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7477 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.2842 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9681 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1482 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.4817 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.37 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5651 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.3836 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0514 -DE/DX = 0.0 ! ! A19 A(5,8,9) 109.6169 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 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(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 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 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068238 0.000000 0.008999 2 6 0 0.056134 0.000000 1.401782 3 6 0 1.262730 0.000000 2.092521 4 6 0 2.470905 -0.000000 1.403020 5 6 0 2.471743 -0.000000 0.009720 6 6 0 1.267696 -0.000000 -0.690565 7 1 0 1.289075 -0.000000 -1.773098 8 8 0 3.627880 -0.000000 -0.725324 9 1 0 4.387994 -0.000000 -0.132826 10 1 0 3.411098 -0.000000 1.945897 11 1 0 1.269415 0.000000 3.176111 12 1 0 -0.882581 0.000000 1.941303 13 1 0 -0.865748 0.000000 -0.540539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392835 0.000000 3 C 2.401640 1.390321 0.000000 4 C 2.777787 2.414771 1.391078 0.000000 5 C 2.403505 2.788010 2.408271 1.393300 0.000000 6 C 1.388557 2.417809 2.783090 2.414707 1.392885 7 H 2.160165 3.405877 3.865708 3.388871 2.139426 8 O 3.634595 4.157156 3.678883 2.422486 1.370015 9 H 4.322084 4.595654 3.836593 2.456432 1.921546 10 H 3.863455 3.398800 2.153366 1.085670 2.152015 11 H 3.387244 2.149487 1.083611 2.141828 3.386978 12 H 2.153568 1.082714 2.150634 3.396412 3.870724 13 H 1.083661 2.149994 3.385767 3.861433 3.382548 6 7 8 9 10 6 C 0.000000 7 H 1.082743 0.000000 8 O 2.360439 2.562779 0.000000 9 H 3.169753 3.506251 0.963757 0.000000 10 H 3.397809 4.281811 2.680003 2.296828 0.000000 11 H 3.866677 4.949248 4.558898 4.546933 2.469865 12 H 3.398592 4.302658 5.239767 5.664007 4.293682 13 H 2.138712 2.482430 4.497425 5.269538 4.947097 11 12 13 11 H 0.000000 12 H 2.481096 0.000000 13 H 4.286304 2.481899 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216726 -1.136715 0.000000 2 6 0 0.021504 -1.851862 0.000000 3 6 0 -1.184795 -1.160606 -0.000000 4 6 0 -1.201367 0.230373 -0.000000 5 6 0 -0.000000 0.936065 -0.000000 6 6 0 1.213245 0.251838 0.000000 7 1 0 2.136167 0.818008 0.000000 8 8 0 0.049042 2.305203 -0.000000 9 1 0 -0.846613 2.661054 -0.000000 10 1 0 -2.145337 0.766658 -0.000000 11 1 0 -2.122829 -1.703104 -0.000000 12 1 0 0.031102 -2.934534 0.000000 13 1 0 2.163299 -1.664274 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6883306 2.6254984 1.7963688 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16086 -10.23976 -10.18057 -10.17872 -10.17847 Alpha occ. eigenvalues -- -10.17259 -10.17060 -1.07000 -0.85949 -0.75722 Alpha occ. eigenvalues -- -0.74631 -0.63307 -0.61051 -0.55388 -0.50649 Alpha occ. eigenvalues -- -0.47508 -0.44638 -0.43157 -0.41822 -0.39970 Alpha occ. eigenvalues -- -0.36978 -0.34922 -0.34618 -0.26290 -0.23409 Alpha virt. eigenvalues -- -0.02007 -0.00472 -0.00470 0.01029 0.02421 Alpha virt. eigenvalues -- 0.03781 0.04769 0.06184 0.06806 0.07648 Alpha virt. eigenvalues -- 0.08650 0.09147 0.09536 0.12913 0.13045 Alpha virt. eigenvalues -- 0.13495 0.13795 0.13806 0.14286 0.14570 Alpha virt. eigenvalues -- 0.15768 0.17223 0.18334 0.19566 0.19806 Alpha virt. eigenvalues -- 0.20268 0.20559 0.21329 0.21526 0.22747 Alpha virt. eigenvalues -- 0.23437 0.24806 0.25366 0.26075 0.27335 Alpha virt. eigenvalues -- 0.28698 0.30620 0.31632 0.33995 0.34696 Alpha virt. eigenvalues -- 0.35838 0.36244 0.44514 0.47474 0.48122 Alpha virt. eigenvalues -- 0.49695 0.51374 0.51831 0.52469 0.53228 Alpha virt. eigenvalues -- 0.53323 0.54359 0.54614 0.56202 0.58429 Alpha virt. eigenvalues -- 0.60530 0.61576 0.61973 0.63283 0.64077 Alpha virt. eigenvalues -- 0.65399 0.67106 0.68417 0.70161 0.71621 Alpha virt. eigenvalues -- 0.76049 0.76360 0.77200 0.78446 0.80196 Alpha virt. eigenvalues -- 0.81030 0.82067 0.82376 0.83196 0.83856 Alpha virt. eigenvalues -- 0.85529 0.87146 0.87181 0.98683 0.99805 Alpha virt. eigenvalues -- 1.02575 1.06017 1.10079 1.10515 1.13691 Alpha virt. eigenvalues -- 1.15150 1.16248 1.20149 1.22061 1.23294 Alpha virt. eigenvalues -- 1.29567 1.30259 1.30634 1.33019 1.33374 Alpha virt. eigenvalues -- 1.34086 1.34358 1.36310 1.47726 1.49037 Alpha virt. eigenvalues -- 1.50491 1.54121 1.55234 1.55971 1.60587 Alpha virt. eigenvalues -- 1.61324 1.62722 1.64161 1.76419 1.77649 Alpha virt. eigenvalues -- 1.78820 1.80293 1.84934 1.96979 1.98788 Alpha virt. eigenvalues -- 2.01868 2.07810 2.10104 2.19754 2.23380 Alpha virt. eigenvalues -- 2.32456 2.33335 2.35271 2.38334 2.58053 Alpha virt. eigenvalues -- 2.62199 2.62247 2.63847 2.66945 2.68413 Alpha virt. eigenvalues -- 2.73448 2.74087 2.75645 2.77362 2.83709 Alpha virt. eigenvalues -- 2.84050 2.84863 2.85767 2.86855 2.95831 Alpha virt. eigenvalues -- 2.99959 3.04939 3.06392 3.11153 3.12629 Alpha virt. eigenvalues -- 3.12746 3.19610 3.20174 3.25454 3.28955 Alpha virt. eigenvalues -- 3.29093 3.29749 3.29913 3.35604 3.37423 Alpha virt. eigenvalues -- 3.40652 3.41954 3.44298 3.45258 3.54778 Alpha virt. eigenvalues -- 3.56909 3.56988 3.57284 3.59758 3.60022 Alpha virt. eigenvalues -- 3.65573 3.67818 3.74077 3.75259 3.75585 Alpha virt. eigenvalues -- 3.80128 3.81598 3.86948 3.89625 3.93188 Alpha virt. eigenvalues -- 3.93771 3.95907 4.01724 4.06782 4.42638 Alpha virt. eigenvalues -- 4.52905 4.62314 4.79360 4.82184 4.99808 Alpha virt. eigenvalues -- 5.27309 5.55640 5.96237 6.83308 6.94268 Alpha virt. eigenvalues -- 7.02213 7.28096 7.33271 23.60807 23.99702 Alpha virt. eigenvalues -- 23.99920 24.07365 24.10311 24.13177 49.98472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014619 0.404713 0.109429 -0.227570 0.154732 0.320646 2 C 0.404713 5.005407 0.452820 0.038535 -0.231617 0.110688 3 C 0.109429 0.452820 4.998163 0.315002 0.103425 -0.204574 4 C -0.227570 0.038535 0.315002 5.533329 0.352929 -0.217150 5 C 0.154732 -0.231617 0.103425 0.352929 5.149628 0.024573 6 C 0.320646 0.110688 -0.204574 -0.217150 0.024573 5.768735 7 H -0.077644 0.028422 -0.015133 0.025814 -0.073741 0.454704 8 O -0.000797 -0.005322 0.031885 -0.078935 0.447832 -0.318629 9 H 0.002348 0.000061 -0.010527 -0.085531 -0.001094 0.089968 10 H -0.006014 0.026946 -0.001537 0.467845 -0.144044 -0.011729 11 H 0.025413 -0.069586 0.411848 -0.051341 0.026462 -0.008795 12 H -0.083023 0.442806 -0.080353 0.036706 -0.012319 0.033503 13 H 0.430387 -0.072790 0.029861 -0.007909 0.024734 -0.070144 7 8 9 10 11 12 1 C -0.077644 -0.000797 0.002348 -0.006014 0.025413 -0.083023 2 C 0.028422 -0.005322 0.000061 0.026946 -0.069586 0.442806 3 C -0.015133 0.031885 -0.010527 -0.001537 0.411848 -0.080353 4 C 0.025814 -0.078935 -0.085531 0.467845 -0.051341 0.036706 5 C -0.073741 0.447832 -0.001094 -0.144044 0.026462 -0.012319 6 C 0.454704 -0.318629 0.089968 -0.011729 -0.008795 0.033503 7 H 0.569599 0.001610 -0.000451 -0.000358 0.000104 -0.000395 8 O 0.001610 8.129326 0.247949 -0.010156 -0.000455 0.000211 9 H -0.000451 0.247949 0.476996 0.012018 -0.000108 -0.000011 10 H -0.000358 -0.010156 0.012018 0.606382 -0.006583 -0.000422 11 H 0.000104 -0.000455 -0.000108 -0.006583 0.596333 -0.005733 12 H -0.000395 0.000211 -0.000011 -0.000422 -0.005733 0.593517 13 H -0.006120 -0.000589 0.000054 0.000104 -0.000451 -0.005500 13 1 C 0.430387 2 C -0.072790 3 C 0.029861 4 C -0.007909 5 C 0.024734 6 C -0.070144 7 H -0.006120 8 O -0.000589 9 H 0.000054 10 H 0.000104 11 H -0.000451 12 H -0.005500 13 H 0.594154 Mulliken charges: 1 1 C -0.067237 2 C -0.131081 3 C -0.140310 4 C -0.101725 5 C 0.178501 6 C 0.028203 7 H 0.093589 8 O -0.443929 9 H 0.268328 10 H 0.067548 11 H 0.082892 12 H 0.081012 13 H 0.084210 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016973 2 C -0.050070 3 C -0.057418 4 C -0.034176 5 C 0.178501 6 C 0.121792 8 O -0.175601 Electronic spatial extent (au): = 665.1665 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3306 Y= -0.0674 Z= -0.0000 Tot= 1.3323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7945 YY= -38.2768 ZZ= -45.4249 XY= -4.3630 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0376 YY= 1.5553 ZZ= -5.5929 XY= -4.3630 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6610 YYY= 7.0601 ZZZ= -0.0000 XYY= -12.7625 XXY= 5.6989 XXZ= -0.0000 XZZ= -0.1340 YZZ= 5.7625 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.0096 YYYY= -494.7314 ZZZZ= -53.4786 XXXY= -0.8379 XXXZ= -0.0000 YYYX= -34.2957 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -119.9408 XXZZ= -66.6413 YYZZ= -106.4332 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3968 N-N= 2.715394470354D+02 E-N=-1.259754220956D+03 KE= 3.063203190987D+02 Symmetry A' KE= 2.952945611921D+02 Symmetry A" KE= 1.102575790663D+01 B after Tr= 0.004424 -0.000000 -0.013621 Rot= 0.999997 -0.000000 0.002572 -0.000000 Ang= 0.29 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 O,5,B7,6,A6,1,D5,0 H,8,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 H,2,B11,1,A10,6,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.39283488 B2=1.3903214 B3=1.39107768 B4=1.39329964 B5=1.3885573 B6=1.08274335 B7=1.37001546 B8=0.96375741 B9=1.08566996 B10=1.08361105 B11=1.08271449 B12=1.08366079 A1=119.29191913 A2=120.4969481 A3=119.74771724 A4=120.7500757 A5=121.38355047 A6=117.37002598 A7=109.61686515 A8=119.96810218 A9=119.35976279 A10=120.38579927 A11=119.97380672 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H6O1\BESSELMAN\03-Aug -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H6O phen ol Cs\\0,1\C,0.0682377827,0.,0.0089992716\C,0.0561344182,0.,1.40178156 19\C,1.2627301557,0.,2.0925205225\C,2.4709047486,0.,1.403019794\C,2.47 17431201,0.,0.009720402\C,1.2676962117,0.,-0.6905654916\H,1.2890747415 ,0.,-1.773097761\O,3.6278795663,0.,-0.725324414\H,4.3879943384,0.,-0.1 328264107\H,3.4110980907,0.,1.9458970794\H,1.2694153064,0.,3.176110950 9\H,-0.8825811388,0.,1.9413033605\H,-0.8657475186,0.,-0.5405388654\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-307.5668809\RMSD=3.592e-09\RMSF= 5.711e-05\Dipole=0.241982,0.,0.4649544\Quadrupole=4.4601025,-4.1581602 ,-0.3019423,0.,2.3883541,0.\PG=CS [SG(C6H6O1)]\\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 9 minutes 33.1 seconds. Elapsed time: 0 days 0 hours 9 minutes 34.7 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:52:58 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-1704971/146418/Gau-2717626.chk" --------------- C6H6O phenol Cs --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0682377827,0.,0.0089992716 C,0,0.0561344182,0.,1.4017815619 C,0,1.2627301557,0.,2.0925205225 C,0,2.4709047486,0.,1.403019794 C,0,2.4717431201,0.,0.009720402 C,0,1.2676962117,0.,-0.6905654916 H,0,1.2890747415,0.,-1.773097761 O,0,3.6278795663,0.,-0.725324414 H,0,4.3879943384,0.,-0.1328264107 H,0,3.4110980907,0.,1.9458970794 H,0,1.2694153064,0.,3.1761109509 H,0,-0.8825811388,0.,1.9413033605 H,0,-0.8657475186,0.,-0.5405388654 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0837 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3903 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0827 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3911 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0857 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.37 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0827 calculate D2E/DX2 analytically ! ! R13 R(8,9) 0.9638 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7501 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 119.9738 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 119.2761 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.2919 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.3858 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.3223 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4969 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.1433 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 119.3598 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7477 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2842 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9681 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1482 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.4817 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.37 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5651 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.3836 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.0514 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 109.6169 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 180.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) 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(13,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,10) 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(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,8) 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 ! ! D25 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,5,8,9) 180.0 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 0.068238 0.000000 0.008999 2 6 0 0.056134 0.000000 1.401782 3 6 0 1.262730 0.000000 2.092521 4 6 0 2.470905 -0.000000 1.403020 5 6 0 2.471743 -0.000000 0.009720 6 6 0 1.267696 -0.000000 -0.690565 7 1 0 1.289075 -0.000000 -1.773098 8 8 0 3.627880 -0.000000 -0.725324 9 1 0 4.387994 -0.000000 -0.132826 10 1 0 3.411098 -0.000000 1.945897 11 1 0 1.269415 0.000000 3.176111 12 1 0 -0.882581 0.000000 1.941303 13 1 0 -0.865748 0.000000 -0.540539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392835 0.000000 3 C 2.401640 1.390321 0.000000 4 C 2.777787 2.414771 1.391078 0.000000 5 C 2.403505 2.788010 2.408271 1.393300 0.000000 6 C 1.388557 2.417809 2.783090 2.414707 1.392885 7 H 2.160165 3.405877 3.865708 3.388871 2.139426 8 O 3.634595 4.157156 3.678883 2.422486 1.370015 9 H 4.322084 4.595654 3.836593 2.456432 1.921546 10 H 3.863455 3.398800 2.153366 1.085670 2.152015 11 H 3.387244 2.149487 1.083611 2.141828 3.386978 12 H 2.153568 1.082714 2.150634 3.396412 3.870724 13 H 1.083661 2.149994 3.385767 3.861433 3.382548 6 7 8 9 10 6 C 0.000000 7 H 1.082743 0.000000 8 O 2.360439 2.562779 0.000000 9 H 3.169753 3.506251 0.963757 0.000000 10 H 3.397809 4.281811 2.680003 2.296828 0.000000 11 H 3.866677 4.949248 4.558898 4.546933 2.469865 12 H 3.398592 4.302658 5.239767 5.664007 4.293682 13 H 2.138712 2.482430 4.497425 5.269538 4.947097 11 12 13 11 H 0.000000 12 H 2.481096 0.000000 13 H 4.286304 2.481899 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216726 -1.136715 -0.000000 2 6 0 0.021504 -1.851862 -0.000000 3 6 0 -1.184795 -1.160606 -0.000000 4 6 0 -1.201367 0.230373 0.000000 5 6 0 -0.000000 0.936065 0.000000 6 6 0 1.213245 0.251838 0.000000 7 1 0 2.136167 0.818008 0.000000 8 8 0 0.049042 2.305203 0.000000 9 1 0 -0.846613 2.661054 0.000000 10 1 0 -2.145337 0.766658 0.000000 11 1 0 -2.122829 -1.703104 -0.000000 12 1 0 0.031102 -2.934534 -0.000000 13 1 0 2.163299 -1.664274 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6883306 2.6254984 1.7963688 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 177 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.5394470354 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 225 RedAO= T EigKep= 3.42D-06 NBF= 163 62 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 163 62 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146418/Gau-2717626.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -307.566880933 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 225 NOA= 25 NOB= 25 NVA= 200 NVB= 200 **** Warning!!: The largest alpha MO coefficient is 0.16321694D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.19D-14 2.38D-09 XBig12= 1.12D+02 6.89D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.19D-14 2.38D-09 XBig12= 2.65D+01 8.97D-01. 39 vectors produced by pass 2 Test12= 1.19D-14 2.38D-09 XBig12= 2.72D-01 8.32D-02. 39 vectors produced by pass 3 Test12= 1.19D-14 2.38D-09 XBig12= 1.04D-03 7.00D-03. 39 vectors produced by pass 4 Test12= 1.19D-14 2.38D-09 XBig12= 2.39D-06 2.21D-04. 33 vectors produced by pass 5 Test12= 1.19D-14 2.38D-09 XBig12= 3.73D-09 1.07D-05. 10 vectors produced by pass 6 Test12= 1.19D-14 2.38D-09 XBig12= 3.17D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 1.19D-14 2.38D-09 XBig12= 2.82D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 241 with 42 vectors. Isotropic polarizability for W= 0.000000 72.77 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16086 -10.23976 -10.18057 -10.17872 -10.17847 Alpha occ. eigenvalues -- -10.17259 -10.17060 -1.07000 -0.85949 -0.75722 Alpha occ. eigenvalues -- -0.74631 -0.63307 -0.61051 -0.55388 -0.50649 Alpha occ. eigenvalues -- -0.47508 -0.44638 -0.43157 -0.41822 -0.39970 Alpha occ. eigenvalues -- -0.36978 -0.34922 -0.34618 -0.26290 -0.23409 Alpha virt. eigenvalues -- -0.02007 -0.00472 -0.00470 0.01029 0.02421 Alpha virt. eigenvalues -- 0.03781 0.04769 0.06184 0.06806 0.07648 Alpha virt. eigenvalues -- 0.08650 0.09147 0.09536 0.12913 0.13045 Alpha virt. eigenvalues -- 0.13495 0.13795 0.13806 0.14286 0.14570 Alpha virt. eigenvalues -- 0.15768 0.17223 0.18334 0.19566 0.19806 Alpha virt. eigenvalues -- 0.20268 0.20559 0.21329 0.21526 0.22747 Alpha virt. eigenvalues -- 0.23437 0.24806 0.25366 0.26075 0.27335 Alpha virt. eigenvalues -- 0.28698 0.30620 0.31632 0.33995 0.34696 Alpha virt. eigenvalues -- 0.35838 0.36244 0.44514 0.47474 0.48122 Alpha virt. eigenvalues -- 0.49695 0.51374 0.51831 0.52469 0.53228 Alpha virt. eigenvalues -- 0.53323 0.54359 0.54613 0.56202 0.58429 Alpha virt. eigenvalues -- 0.60530 0.61576 0.61973 0.63283 0.64077 Alpha virt. eigenvalues -- 0.65399 0.67106 0.68417 0.70161 0.71621 Alpha virt. eigenvalues -- 0.76049 0.76360 0.77200 0.78446 0.80196 Alpha virt. eigenvalues -- 0.81030 0.82067 0.82376 0.83196 0.83856 Alpha virt. eigenvalues -- 0.85529 0.87146 0.87181 0.98683 0.99805 Alpha virt. eigenvalues -- 1.02575 1.06017 1.10079 1.10515 1.13691 Alpha virt. eigenvalues -- 1.15150 1.16248 1.20149 1.22061 1.23294 Alpha virt. eigenvalues -- 1.29567 1.30259 1.30634 1.33019 1.33374 Alpha virt. eigenvalues -- 1.34086 1.34358 1.36310 1.47726 1.49037 Alpha virt. eigenvalues -- 1.50491 1.54121 1.55234 1.55971 1.60587 Alpha virt. eigenvalues -- 1.61324 1.62722 1.64161 1.76419 1.77649 Alpha virt. eigenvalues -- 1.78820 1.80293 1.84934 1.96979 1.98788 Alpha virt. eigenvalues -- 2.01868 2.07810 2.10104 2.19754 2.23380 Alpha virt. eigenvalues -- 2.32456 2.33335 2.35271 2.38334 2.58053 Alpha virt. eigenvalues -- 2.62199 2.62247 2.63847 2.66945 2.68413 Alpha virt. eigenvalues -- 2.73448 2.74087 2.75645 2.77362 2.83709 Alpha virt. eigenvalues -- 2.84050 2.84863 2.85767 2.86855 2.95831 Alpha virt. eigenvalues -- 2.99959 3.04939 3.06392 3.11153 3.12629 Alpha virt. eigenvalues -- 3.12746 3.19610 3.20174 3.25454 3.28955 Alpha virt. eigenvalues -- 3.29093 3.29749 3.29913 3.35604 3.37423 Alpha virt. eigenvalues -- 3.40652 3.41954 3.44298 3.45258 3.54778 Alpha virt. eigenvalues -- 3.56909 3.56988 3.57284 3.59758 3.60022 Alpha virt. eigenvalues -- 3.65573 3.67818 3.74077 3.75259 3.75585 Alpha virt. eigenvalues -- 3.80128 3.81598 3.86948 3.89625 3.93188 Alpha virt. eigenvalues -- 3.93771 3.95907 4.01724 4.06782 4.42638 Alpha virt. eigenvalues -- 4.52905 4.62314 4.79360 4.82184 4.99808 Alpha virt. eigenvalues -- 5.27309 5.55640 5.96237 6.83308 6.94268 Alpha virt. eigenvalues -- 7.02213 7.28096 7.33271 23.60807 23.99702 Alpha virt. eigenvalues -- 23.99920 24.07365 24.10311 24.13177 49.98472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014621 0.404713 0.109429 -0.227570 0.154732 0.320646 2 C 0.404713 5.005406 0.452820 0.038535 -0.231617 0.110688 3 C 0.109429 0.452820 4.998162 0.315002 0.103425 -0.204574 4 C -0.227570 0.038535 0.315002 5.533330 0.352929 -0.217150 5 C 0.154732 -0.231617 0.103425 0.352929 5.149627 0.024573 6 C 0.320646 0.110688 -0.204574 -0.217150 0.024573 5.768736 7 H -0.077644 0.028422 -0.015133 0.025814 -0.073741 0.454704 8 O -0.000797 -0.005322 0.031885 -0.078935 0.447832 -0.318629 9 H 0.002348 0.000061 -0.010527 -0.085531 -0.001094 0.089968 10 H -0.006014 0.026946 -0.001537 0.467845 -0.144044 -0.011729 11 H 0.025413 -0.069586 0.411848 -0.051341 0.026462 -0.008795 12 H -0.083023 0.442806 -0.080352 0.036706 -0.012319 0.033503 13 H 0.430387 -0.072790 0.029861 -0.007909 0.024734 -0.070144 7 8 9 10 11 12 1 C -0.077644 -0.000797 0.002348 -0.006014 0.025413 -0.083023 2 C 0.028422 -0.005322 0.000061 0.026946 -0.069586 0.442806 3 C -0.015133 0.031885 -0.010527 -0.001537 0.411848 -0.080352 4 C 0.025814 -0.078935 -0.085531 0.467845 -0.051341 0.036706 5 C -0.073741 0.447832 -0.001094 -0.144044 0.026462 -0.012319 6 C 0.454704 -0.318629 0.089968 -0.011729 -0.008795 0.033503 7 H 0.569599 0.001610 -0.000451 -0.000358 0.000104 -0.000395 8 O 0.001610 8.129326 0.247949 -0.010156 -0.000455 0.000211 9 H -0.000451 0.247949 0.476996 0.012018 -0.000108 -0.000011 10 H -0.000358 -0.010156 0.012018 0.606382 -0.006583 -0.000422 11 H 0.000104 -0.000455 -0.000108 -0.006583 0.596333 -0.005733 12 H -0.000395 0.000211 -0.000011 -0.000422 -0.005733 0.593517 13 H -0.006120 -0.000589 0.000054 0.000104 -0.000451 -0.005500 13 1 C 0.430387 2 C -0.072790 3 C 0.029861 4 C -0.007909 5 C 0.024734 6 C -0.070144 7 H -0.006120 8 O -0.000589 9 H 0.000054 10 H 0.000104 11 H -0.000451 12 H -0.005500 13 H 0.594154 Mulliken charges: 1 1 C -0.067238 2 C -0.131081 3 C -0.140309 4 C -0.101725 5 C 0.178501 6 C 0.028202 7 H 0.093589 8 O -0.443929 9 H 0.268328 10 H 0.067548 11 H 0.082892 12 H 0.081012 13 H 0.084210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016972 2 C -0.050070 3 C -0.057417 4 C -0.034177 5 C 0.178501 6 C 0.121792 8 O -0.175601 APT charges: 1 1 C 0.061904 2 C -0.142031 3 C 0.050764 4 C -0.151581 5 C 0.563512 6 C -0.141385 7 H 0.054543 8 O -0.703132 9 H 0.276886 10 H 0.027769 11 H 0.033218 12 H 0.035843 13 H 0.033690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095594 2 C -0.106187 3 C 0.083982 4 C -0.123812 5 C 0.563512 6 C -0.086842 8 O -0.426247 Electronic spatial extent (au): = 665.1665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3306 Y= -0.0674 Z= 0.0000 Tot= 1.3323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7945 YY= -38.2768 ZZ= -45.4249 XY= -4.3630 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0376 YY= 1.5553 ZZ= -5.5929 XY= -4.3630 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6610 YYY= 7.0601 ZZZ= 0.0000 XYY= -12.7625 XXY= 5.6989 XXZ= 0.0000 XZZ= -0.1340 YZZ= 5.7625 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.0095 YYYY= -494.7314 ZZZZ= -53.4786 XXXY= -0.8379 XXXZ= -0.0000 YYYX= -34.2957 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -119.9408 XXZZ= -66.6413 YYZZ= -106.4332 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.3968 N-N= 2.715394470354D+02 E-N=-1.259754225509D+03 KE= 3.063203206405D+02 Symmetry A' KE= 2.952945624015D+02 Symmetry A" KE= 1.102575823899D+01 Exact polarizability: 82.316 -1.329 91.264 0.000 0.000 44.733 Approx polarizability: 135.368 -1.189 146.488 0.000 0.000 67.568 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 --- -8.9764 -4.6252 -4.5974 -0.0005 0.0003 0.0006 Low frequencies --- 227.8327 316.0323 406.2311 Diagonal vibrational polarizability: 0.4686464 9.6296241 34.8949376 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 227.8326 316.0322 406.2311 Red. masses -- 4.2800 1.1161 3.9425 Frc consts -- 0.1309 0.0657 0.3833 IR Inten -- 1.1052 104.4222 9.7670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.09 0.00 2 6 0.00 0.00 0.25 0.00 0.00 -0.01 0.08 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.09 0.00 4 6 -0.00 -0.00 -0.25 -0.00 -0.00 -0.01 -0.19 -0.05 0.00 5 6 -0.00 -0.00 -0.13 -0.00 -0.00 0.01 -0.19 -0.01 -0.00 6 6 0.00 -0.00 -0.25 -0.00 0.00 0.03 -0.18 0.05 -0.00 7 1 -0.00 0.00 -0.32 -0.00 0.00 0.07 -0.28 0.21 -0.00 8 8 0.00 -0.00 0.26 0.00 -0.00 -0.08 0.31 -0.02 0.00 9 1 0.00 0.00 0.43 0.00 0.00 0.99 0.48 0.42 -0.00 10 1 0.00 0.00 -0.35 -0.00 0.00 -0.07 -0.26 -0.19 0.00 11 1 0.00 -0.00 0.05 0.00 -0.00 -0.01 0.09 -0.22 0.00 12 1 0.00 0.00 0.55 0.00 0.00 -0.01 0.16 0.00 -0.00 13 1 0.00 0.00 0.05 0.00 0.00 0.01 0.09 0.21 0.00 4 5 6 A" A" A' Frequencies -- 420.6282 511.9674 537.0585 Red. masses -- 2.9355 2.6940 7.2916 Frc consts -- 0.3060 0.4160 1.2391 IR Inten -- 0.8428 15.2318 2.3044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.21 0.00 0.00 -0.12 -0.15 -0.14 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 0.18 0.01 -0.37 0.00 3 6 -0.00 0.00 -0.21 -0.00 0.00 -0.13 0.15 -0.13 -0.00 4 6 0.00 -0.00 0.21 -0.00 0.00 0.01 0.16 -0.06 -0.00 5 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.29 -0.00 0.27 0.00 6 6 0.00 -0.00 -0.21 -0.00 0.00 0.00 -0.17 -0.06 -0.00 7 1 0.00 0.00 -0.42 -0.00 0.00 -0.40 -0.01 -0.32 0.00 8 8 -0.00 -0.00 -0.01 0.00 -0.00 -0.08 0.00 0.40 -0.00 9 1 -0.00 -0.00 0.15 0.00 -0.00 -0.10 -0.01 0.37 0.00 10 1 0.00 0.00 0.44 -0.00 0.00 -0.39 0.02 -0.31 -0.00 11 1 0.00 0.00 -0.46 0.00 0.00 -0.50 0.04 0.06 -0.00 12 1 -0.00 0.00 -0.01 -0.00 0.00 0.20 0.01 -0.37 0.00 13 1 0.00 -0.00 0.47 0.00 0.00 -0.49 -0.04 0.06 -0.00 7 8 9 A' A" A" Frequencies -- 634.8004 692.0164 758.0658 Red. masses -- 6.4512 2.2355 1.6109 Frc consts -- 1.5317 0.6307 0.5454 IR Inten -- 0.3567 24.0474 62.4058 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.27 -0.00 -0.00 -0.00 0.17 -0.00 -0.00 -0.02 2 6 0.13 -0.00 -0.00 -0.00 -0.00 -0.13 -0.00 0.00 -0.11 3 6 0.24 0.28 0.00 -0.00 0.00 0.17 0.00 0.00 -0.03 4 6 -0.18 0.24 0.00 0.00 -0.00 -0.09 0.00 -0.00 -0.08 5 6 -0.13 0.00 -0.00 -0.00 0.00 0.14 -0.00 0.00 0.18 6 6 -0.18 -0.25 0.00 0.00 -0.00 -0.10 -0.00 -0.00 -0.06 7 1 -0.25 -0.12 -0.00 0.00 -0.00 -0.51 -0.00 0.00 0.07 8 8 -0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 9 1 -0.10 -0.03 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.04 10 1 -0.25 0.11 0.00 0.00 0.00 -0.57 0.00 0.00 0.20 11 1 0.31 0.16 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.53 12 1 -0.32 -0.00 -0.00 -0.00 -0.00 -0.55 -0.00 0.00 0.65 13 1 0.31 -0.15 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.45 10 11 12 A" A' A" Frequencies -- 820.6509 828.9184 888.7159 Red. masses -- 1.2546 5.7813 1.4717 Frc consts -- 0.4978 2.3404 0.6849 IR Inten -- 0.0003 21.9288 6.2821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.07 0.26 -0.17 -0.00 -0.00 0.00 -0.01 2 6 0.00 0.00 0.02 -0.00 0.17 0.00 0.00 -0.00 0.09 3 6 0.00 0.00 -0.05 -0.25 -0.16 -0.00 0.00 0.00 0.04 4 6 -0.00 0.00 -0.10 -0.20 -0.09 -0.00 -0.00 0.00 -0.10 5 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.09 6 6 -0.00 0.00 0.07 0.20 -0.09 0.00 -0.00 0.00 -0.11 7 1 -0.00 -0.00 -0.51 0.18 -0.03 -0.00 0.00 -0.00 0.61 8 8 0.00 -0.00 -0.00 -0.00 0.30 0.00 0.00 -0.00 -0.02 9 1 -0.00 -0.00 0.05 -0.04 0.22 -0.00 -0.00 -0.00 -0.02 10 1 -0.00 0.00 0.64 -0.18 -0.03 0.00 -0.00 0.00 0.50 11 1 0.00 -0.00 0.31 -0.09 -0.46 -0.00 0.00 -0.00 -0.21 12 1 0.00 0.00 -0.14 -0.01 0.16 -0.00 -0.00 -0.00 -0.52 13 1 0.00 0.00 -0.43 0.10 -0.47 0.00 -0.00 0.00 0.09 13 14 15 A" A" A' Frequencies -- 960.2114 980.6214 1017.2648 Red. masses -- 1.3467 1.2710 6.1693 Frc consts -- 0.7316 0.7201 3.7615 IR Inten -- 0.0586 0.1535 3.5740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.00 -0.00 -0.11 0.05 -0.03 0.00 2 6 0.00 -0.00 0.04 -0.00 0.00 0.09 0.00 0.38 -0.00 3 6 -0.00 -0.00 -0.12 0.00 0.00 -0.05 -0.06 -0.03 -0.00 4 6 -0.00 0.00 0.06 0.00 -0.00 0.01 0.35 -0.18 0.00 5 6 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.07 -0.00 -0.00 0.05 -0.36 -0.19 -0.00 7 1 0.00 -0.00 0.37 -0.00 0.00 -0.35 -0.42 -0.11 0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.00 9 1 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.05 -0.00 10 1 -0.00 -0.00 -0.35 0.00 0.00 -0.11 0.41 -0.09 0.00 11 1 0.00 -0.00 0.71 0.00 0.00 0.36 -0.04 -0.03 0.00 12 1 0.00 -0.00 -0.23 -0.00 0.00 -0.52 0.02 0.39 0.00 13 1 0.00 0.00 -0.40 -0.00 -0.00 0.67 0.05 -0.01 -0.00 16 17 18 A' A' A' Frequencies -- 1042.9631 1093.5663 1177.3173 Red. masses -- 2.0794 1.5669 1.2032 Frc consts -- 1.3327 1.1040 0.9826 IR Inten -- 4.1829 13.2959 27.3745 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.02 -0.00 -0.05 0.05 -0.00 -0.04 -0.05 0.00 2 6 -0.01 -0.15 0.00 0.09 -0.01 0.00 0.07 -0.01 0.00 3 6 -0.17 -0.02 -0.00 -0.07 -0.06 0.00 -0.02 0.05 -0.00 4 6 0.07 0.05 0.00 -0.06 0.10 -0.00 -0.03 -0.01 0.00 5 6 -0.01 0.01 0.00 0.06 0.01 -0.00 0.04 -0.03 0.00 6 6 -0.06 0.06 -0.00 -0.05 -0.09 0.00 -0.03 0.02 -0.00 7 1 -0.28 0.43 0.00 0.16 -0.45 -0.00 -0.21 0.31 0.00 8 8 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.02 0.03 -0.00 9 1 0.01 0.01 -0.00 -0.09 -0.22 0.00 -0.10 -0.28 -0.00 10 1 0.25 0.36 -0.00 0.13 0.45 -0.00 -0.12 -0.18 -0.00 11 1 -0.36 0.30 0.00 0.03 -0.24 -0.00 -0.19 0.33 0.00 12 1 -0.04 -0.16 -0.00 0.54 -0.01 -0.00 0.60 -0.00 -0.00 13 1 0.35 0.27 0.00 0.09 0.30 0.00 -0.23 -0.39 0.00 19 20 21 A' A' A' Frequencies -- 1192.0582 1194.6315 1275.6529 Red. masses -- 1.1395 1.2840 3.6304 Frc consts -- 0.9540 1.0797 3.4808 IR Inten -- 3.1268 128.8168 87.7557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.02 -0.01 -0.00 0.07 -0.10 -0.00 2 6 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 0.00 3 6 0.04 -0.05 -0.00 -0.01 -0.01 -0.00 -0.09 -0.07 0.00 4 6 0.02 0.05 0.00 0.04 0.02 0.00 0.01 0.07 -0.00 5 6 -0.01 -0.02 -0.00 -0.09 0.05 0.00 0.06 0.38 0.00 6 6 -0.01 0.03 0.00 0.04 -0.02 0.00 -0.06 0.10 0.00 7 1 -0.22 0.38 0.00 0.17 -0.23 -0.00 0.09 -0.11 -0.00 8 8 -0.01 0.00 0.00 -0.05 -0.06 0.00 0.02 -0.18 -0.00 9 1 0.03 0.11 -0.00 0.26 0.70 -0.00 -0.05 -0.36 0.00 10 1 0.27 0.49 -0.00 0.09 0.08 0.00 -0.29 -0.41 -0.00 11 1 0.27 -0.44 -0.00 -0.16 0.26 -0.00 0.11 -0.46 -0.00 12 1 -0.00 -0.00 0.00 0.39 0.01 -0.00 -0.04 0.00 -0.00 13 1 -0.23 -0.38 -0.00 -0.12 -0.25 0.00 -0.07 -0.38 0.00 22 23 24 A' A' A' Frequencies -- 1344.9463 1376.1584 1505.9133 Red. masses -- 3.9930 1.3082 2.2307 Frc consts -- 4.2555 1.4597 2.9805 IR Inten -- 7.1838 24.8584 24.1682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.17 0.00 -0.05 -0.06 -0.00 0.06 -0.09 0.00 2 6 0.24 -0.00 -0.00 -0.03 0.00 0.00 -0.16 -0.03 -0.00 3 6 -0.09 0.17 -0.00 -0.04 0.06 0.00 0.01 0.15 -0.00 4 6 -0.10 -0.22 0.00 0.01 0.02 -0.00 0.06 -0.08 0.00 5 6 0.16 -0.01 0.00 0.10 -0.01 -0.00 -0.14 -0.04 0.00 6 6 -0.10 0.21 -0.00 0.03 -0.05 0.00 -0.00 0.13 -0.00 7 1 0.21 -0.30 0.00 -0.21 0.35 -0.00 0.26 -0.28 0.00 8 8 -0.02 -0.02 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 9 1 0.15 0.39 -0.00 0.14 0.41 0.00 -0.10 -0.29 -0.00 10 1 0.25 0.40 -0.00 -0.18 -0.33 0.00 0.16 0.07 -0.00 11 1 0.03 -0.04 0.00 0.19 -0.35 -0.00 0.30 -0.33 0.00 12 1 -0.43 -0.01 0.00 0.31 0.01 0.00 0.62 -0.03 0.00 13 1 0.03 0.06 -0.00 0.22 0.43 0.00 0.18 0.07 -0.00 25 26 27 A' A' A' Frequencies -- 1532.3785 1634.8091 1645.7413 Red. masses -- 2.2904 5.6196 5.5384 Frc consts -- 3.1688 8.8489 8.8382 IR Inten -- 52.8667 50.7986 33.5878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 0.00 0.20 0.26 0.00 0.07 -0.14 -0.00 2 6 -0.05 0.10 -0.00 -0.24 -0.10 -0.00 -0.20 0.10 0.00 3 6 0.12 -0.08 -0.00 0.09 0.12 -0.00 0.18 -0.26 0.00 4 6 -0.09 -0.10 0.00 -0.20 -0.25 0.00 -0.07 0.17 -0.00 5 6 -0.04 0.16 0.00 0.27 0.13 0.00 0.25 -0.18 -0.00 6 6 0.10 -0.03 -0.00 -0.10 -0.14 0.00 -0.20 0.27 -0.00 7 1 -0.09 0.32 0.00 -0.20 -0.01 0.00 0.18 -0.38 -0.00 8 8 0.02 -0.03 -0.00 -0.03 -0.03 0.00 -0.04 0.01 -0.00 9 1 -0.05 -0.18 -0.00 0.09 0.25 -0.00 0.11 0.32 0.00 10 1 0.20 0.46 0.00 0.15 0.38 0.00 -0.21 -0.08 -0.00 11 1 -0.14 0.39 0.00 0.17 0.02 0.00 -0.17 0.35 -0.00 12 1 0.16 0.13 0.00 0.29 -0.10 0.00 0.23 0.11 -0.00 13 1 0.25 0.46 -0.00 -0.16 -0.39 -0.00 0.17 0.01 0.00 28 29 30 A' A' A' Frequencies -- 3146.5244 3165.5655 3173.7295 Red. masses -- 1.0883 1.0865 1.0910 Frc consts -- 6.3483 6.4147 6.4744 IR Inten -- 13.4019 0.1324 15.7144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.05 0.03 0.00 -0.04 0.02 -0.00 2 6 0.00 -0.01 -0.00 0.00 -0.04 -0.00 0.00 0.02 0.00 3 6 0.02 0.01 0.00 0.02 0.02 -0.00 -0.06 -0.03 0.00 4 6 -0.07 0.04 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.02 0.01 0.00 7 1 -0.01 -0.00 0.00 -0.22 -0.13 0.00 -0.20 -0.12 -0.00 8 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 0.83 -0.46 -0.00 -0.16 0.09 -0.00 0.20 -0.11 -0.00 11 1 -0.26 -0.15 -0.00 -0.29 -0.17 0.00 0.65 0.38 0.00 12 1 -0.00 0.07 0.00 -0.01 0.51 -0.00 -0.00 -0.25 -0.00 13 1 0.04 -0.02 -0.00 0.63 -0.35 -0.00 0.44 -0.25 0.00 31 32 33 A' A' A' Frequencies -- 3187.1744 3193.5110 3828.2249 Red. masses -- 1.0930 1.0964 1.0660 Frc consts -- 6.5417 6.5882 9.2044 IR Inten -- 15.6357 4.4126 60.6317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.04 0.02 0.00 -0.00 0.00 0.00 2 6 0.00 -0.06 -0.00 0.00 0.05 -0.00 0.00 -0.00 -0.00 3 6 -0.03 -0.02 0.00 0.02 0.01 0.00 -0.00 0.00 0.00 4 6 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.00 -0.00 -0.00 7 1 0.57 0.34 -0.00 0.57 0.34 -0.00 0.00 -0.00 0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.92 -0.38 -0.00 10 1 0.07 -0.04 -0.00 -0.05 0.03 0.00 -0.00 0.00 0.00 11 1 0.34 0.19 -0.00 -0.23 -0.13 -0.00 -0.00 -0.00 -0.00 12 1 -0.01 0.63 0.00 0.00 -0.52 0.00 -0.00 0.00 0.00 13 1 -0.01 0.00 -0.00 0.40 -0.22 -0.00 0.00 0.00 -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 8 and mass 15.99491 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 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 94.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.270802 687.389935 1004.660736 X -0.006569 0.999978 0.000000 Y 0.999978 0.006569 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27300 0.12600 0.08621 Rotational constants (GHZ): 5.68833 2.62550 1.79637 Zero-point vibrational energy 273417.8 (Joules/Mol) 65.34841 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 327.80 454.70 584.48 605.19 736.61 (Kelvin) 772.71 913.34 995.66 1090.69 1180.73 1192.63 1278.66 1381.53 1410.90 1463.62 1500.59 1573.40 1693.90 1715.11 1718.81 1835.38 1935.08 1979.98 2166.67 2204.75 2352.13 2367.85 4527.15 4554.54 4566.29 4585.63 4594.75 5507.96 Zero-point correction= 0.104139 (Hartree/Particle) Thermal correction to Energy= 0.109717 Thermal correction to Enthalpy= 0.110661 Thermal correction to Gibbs Free Energy= 0.075107 Sum of electronic and zero-point Energies= -307.462742 Sum of electronic and thermal Energies= -307.457164 Sum of electronic and thermal Enthalpies= -307.456220 Sum of electronic and thermal Free Energies= -307.491774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.848 22.011 74.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.535 Rotational 0.889 2.981 26.885 Vibrational 67.071 16.050 8.411 Vibration 1 0.651 1.799 1.896 Vibration 2 0.703 1.643 1.331 Vibration 3 0.771 1.457 0.940 Vibration 4 0.783 1.425 0.890 Vibration 5 0.867 1.223 0.629 Vibration 6 0.892 1.168 0.572 Q Log10(Q) Ln(Q) Total Bot 0.284071D-34 -34.546572 -79.546423 Total V=0 0.226022D+14 13.354151 30.749069 Vib (Bot) 0.472955D-47 -47.325180 -108.970254 Vib (Bot) 1 0.865303D+00 -0.062832 -0.144676 Vib (Bot) 2 0.596224D+00 -0.224591 -0.517139 Vib (Bot) 3 0.436745D+00 -0.359772 -0.828405 Vib (Bot) 4 0.417245D+00 -0.379609 -0.874083 Vib (Bot) 5 0.317597D+00 -0.498124 -1.146973 Vib (Bot) 6 0.295824D+00 -0.528966 -1.217989 Vib (V=0) 0.376308D+01 0.575543 1.325237 Vib (V=0) 1 0.149937D+01 0.175910 0.405048 Vib (V=0) 2 0.127813D+01 0.106574 0.245396 Vib (V=0) 3 0.116389D+01 0.065911 0.151766 Vib (V=0) 4 0.115122D+01 0.061160 0.140826 Vib (V=0) 5 0.109234D+01 0.038358 0.088323 Vib (V=0) 6 0.108096D+01 0.033809 0.077848 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358456D+08 7.554436 17.394731 Rotational 0.167561D+06 5.224172 12.029100 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024560 -0.000000000 -0.000089827 2 6 0.000044767 0.000000000 0.000115937 3 6 -0.000148977 0.000000000 0.000008698 4 6 0.000108106 -0.000000000 -0.000142111 5 6 0.000108456 -0.000000000 0.000035253 6 6 -0.000037957 0.000000000 0.000009329 7 1 0.000009505 -0.000000000 -0.000021564 8 8 -0.000163999 0.000000000 0.000044571 9 1 0.000050273 -0.000000000 0.000020486 10 1 -0.000004010 0.000000000 0.000028025 11 1 0.000028858 -0.000000000 0.000009481 12 1 -0.000007974 -0.000000000 -0.000013166 13 1 -0.000011607 0.000000000 -0.000005113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163999 RMS 0.000057134 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130780 RMS 0.000029629 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 --- 0.00497 0.01560 0.01655 0.01745 0.02158 Eigenvalues --- 0.02185 0.02449 0.02796 0.02871 0.03110 Eigenvalues --- 0.10701 0.11130 0.11463 0.12311 0.12541 Eigenvalues --- 0.16501 0.18192 0.19384 0.19617 0.22071 Eigenvalues --- 0.29827 0.34965 0.35248 0.35470 0.35746 Eigenvalues --- 0.35916 0.37119 0.40816 0.44265 0.45906 Eigenvalues --- 0.46540 0.51147 0.52860 Angle between quadratic step and forces= 30.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014947 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.32D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 0.00008 0.00000 0.00030 0.00030 2.63238 R2 2.62399 -0.00002 0.00000 -0.00016 -0.00016 2.62384 R3 2.04782 0.00001 0.00000 0.00003 0.00003 2.04785 R4 2.62733 -0.00004 0.00000 -0.00022 -0.00022 2.62711 R5 2.04603 0.00000 0.00000 -0.00000 -0.00000 2.04603 R6 2.62876 0.00009 0.00000 0.00034 0.00034 2.62910 R7 2.04773 0.00001 0.00000 0.00003 0.00003 2.04776 R8 2.63295 -0.00007 0.00000 -0.00027 -0.00027 2.63268 R9 2.05162 0.00001 0.00000 0.00002 0.00002 2.05164 R10 2.63217 0.00002 0.00000 0.00018 0.00018 2.63235 R11 2.58895 -0.00013 0.00000 -0.00035 -0.00035 2.58860 R12 2.04609 0.00002 0.00000 0.00006 0.00006 2.04615 R13 1.82124 0.00005 0.00000 0.00010 0.00010 1.82133 A1 2.10749 -0.00001 0.00000 -0.00003 -0.00003 2.10746 A2 2.09394 0.00000 0.00000 -0.00005 -0.00005 2.09389 A3 2.08176 0.00001 0.00000 0.00008 0.00008 2.08184 A4 2.08204 -0.00001 0.00000 -0.00004 -0.00004 2.08200 A5 2.10113 -0.00001 0.00000 -0.00016 -0.00016 2.10097 A6 2.10002 0.00002 0.00000 0.00020 0.00020 2.10022 A7 2.10307 0.00000 0.00000 0.00005 0.00005 2.10312 A8 2.09690 0.00003 0.00000 0.00028 0.00028 2.09718 A9 2.08322 -0.00003 0.00000 -0.00033 -0.00033 2.08289 A10 2.08999 -0.00001 0.00000 -0.00004 -0.00004 2.08995 A11 2.09935 -0.00002 0.00000 -0.00027 -0.00027 2.09909 A12 2.09384 0.00003 0.00000 0.00031 0.00031 2.09415 A13 2.09698 0.00002 0.00000 0.00002 0.00002 2.09700 A14 2.13771 0.00001 0.00000 0.00018 0.00018 2.13789 A15 2.04849 -0.00003 0.00000 -0.00020 -0.00020 2.04830 A16 2.08680 0.00000 0.00000 0.00004 0.00004 2.08685 A17 2.11854 0.00001 0.00000 0.00011 0.00011 2.11865 A18 2.07784 -0.00001 0.00000 -0.00015 -0.00015 2.07769 A19 1.91318 0.00003 0.00000 0.00024 0.00024 1.91342 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 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.028876D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3886 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3903 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0827 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3911 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.0836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,8) 1.37 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0827 -DE/DX = 0.0 ! ! R13 R(8,9) 0.9638 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.7501 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.9738 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.2761 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2919 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.3858 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.3223 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4969 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.1433 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.3598 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7477 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.2842 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9681 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1482 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.4817 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.37 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5651 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.3836 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0514 -DE/DX = 0.0 ! ! A19 A(5,8,9) 109.6169 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 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(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 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 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.524157D+00 0.133227D+01 0.444399D+01 x 0.241983D+00 0.615060D+00 0.205162D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.464956D+00 0.118180D+01 0.394206D+01 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 0.727708D+02 0.107835D+02 0.119983D+02 aniso 0.428259D+02 0.634615D+01 0.706105D+01 xx 0.901325D+02 0.133563D+02 0.148608D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.447334D+02 0.662881D+01 0.737555D+01 zx -0.325680D+01 -0.482608D+00 -0.536973D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.834466D+02 0.123655D+02 0.137585D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.10653542 0.00000000 0.07461703 6 -1.12883656 0.00000000 2.39876904 6 0.29116083 0.00000000 4.60930128 6 2.91794570 -0.00000000 4.50752487 6 4.13488538 -0.00000000 2.17267831 6 2.72748946 -0.00000000 -0.05163376 1 3.70774278 -0.00000000 -1.84762405 8 6.71417239 -0.00000000 1.94915783 1 7.47144370 -0.00000000 3.60549307 1 4.02037127 -0.00000000 6.23778436 1 -0.64297269 0.00000000 6.43154852 1 -3.17308538 0.00000000 2.48421675 1 -0.97967263 0.00000000 -1.66139202 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.524157D+00 0.133227D+01 0.444399D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.524157D+00 0.133227D+01 0.444399D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.727708D+02 0.107835D+02 0.119983D+02 aniso 0.428259D+02 0.634615D+01 0.706105D+01 xx 0.913749D+02 0.135404D+02 0.150657D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.447334D+02 0.662881D+01 0.737555D+01 zx 0.869426D+00 0.128836D+00 0.143349D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.822042D+02 0.121814D+02 0.135536D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H6O1\BESSELMAN\03-Aug -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H6O phenol Cs\\0,1\C,0.0682377827,0.,0.0089992716\C,0. 0561344182,0.,1.4017815619\C,1.2627301557,0.,2.0925205225\C,2.47090474 86,0.,1.403019794\C,2.4717431201,0.,0.009720402\C,1.2676962117,0.,-0.6 905654916\H,1.2890747415,0.,-1.773097761\O,3.6278795663,0.,-0.72532441 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CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 12 minutes 37.8 seconds. Elapsed time: 0 days 0 hours 12 minutes 40.3 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:05:39 2024.