Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146420/Gau-2717713.inp" -scrdir="/scratch/webmo-1704971/146420/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717714. 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; ----------------------- C7H7OF 4'-fluoroanisole ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 F 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.49 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 109.47122 A13 109.47122 A14 109.47122 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -60. D13 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,14) 1.09 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,13) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.49 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D16 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D29 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 80 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 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 1.299038 0.000000 3.674500 5 6 0 2.532691 0.000000 4.386750 6 6 0 3.766344 0.000000 3.674500 7 6 0 3.766344 0.000000 2.250000 8 6 0 2.532691 0.000000 1.537750 9 1 0 2.532691 0.000000 0.447750 10 1 0 4.710312 0.000000 1.705000 11 9 0 5.056722 0.000000 4.419500 12 1 0 2.532691 0.000000 5.476750 13 1 0 0.355070 0.000000 4.219500 14 1 0 -1.027662 0.000000 -0.363333 15 1 0 0.513831 0.889981 -0.363333 16 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 3.897365 2.532973 1.424500 0.000000 5 C 5.065383 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 4.387237 3.840293 2.467306 2.849000 2.467306 8 C 2.962972 2.532973 1.424500 2.467306 2.849000 9 H 2.571965 2.742582 2.184034 3.454536 3.939000 10 H 5.009398 4.714771 3.454536 3.939000 3.454536 11 F 6.715834 5.839000 4.339000 3.830824 2.524244 12 H 6.034013 4.714771 3.454536 2.184034 1.090000 13 H 4.234413 2.742582 2.184034 1.090000 2.184034 14 H 1.090000 2.127933 3.499006 4.660218 5.936279 15 H 1.090000 2.127933 2.870214 4.208648 5.237476 16 H 1.090000 2.127933 2.870214 4.208648 5.237476 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 F 1.490000 2.524244 3.830824 4.705904 2.736514 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 H 6.267902 5.460037 4.036116 3.651571 6.099373 15 H 5.260704 4.266195 2.912384 2.350685 4.762407 16 H 5.260704 4.266195 2.912384 2.350685 4.762407 11 12 13 14 15 11 F 0.000000 12 H 2.736514 0.000000 13 H 4.705904 2.514500 0.000000 14 H 7.739201 6.839787 4.786889 0.000000 15 H 6.656232 6.242951 4.671149 1.779963 0.000000 16 H 6.656232 6.242951 4.671149 1.779963 1.779963 16 16 H 0.000000 Stoichiometry C7H7FO Framework group CS[SG(C7H5FO),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107594 3.208121 0.000000 2 8 0 -0.191444 2.458121 0.000000 3 6 0 -0.191444 0.958121 0.000000 4 6 0 -1.425097 0.245871 0.000000 5 6 0 -1.425097 -1.178629 0.000000 6 6 0 -0.191444 -1.890879 0.000000 7 6 0 1.042209 -1.178629 0.000000 8 6 0 1.042209 0.245871 0.000000 9 1 0 1.986177 0.790871 0.000000 10 1 0 1.986177 -1.723629 0.000000 11 9 0 -0.191444 -3.380879 0.000000 12 1 0 -2.369065 -1.723629 0.000000 13 1 0 -2.369065 0.790871 0.000000 14 1 0 0.908419 4.279769 0.000000 15 1 0 1.679165 2.944797 0.889981 16 1 0 1.679165 2.944797 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6364168 0.8718017 0.7372372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 285 basis functions, 434 primitive gaussians, 303 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 405.3034104213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 285 RedAO= T EigKep= 2.90D-06 NBF= 202 83 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 202 83 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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') (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") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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) = -446.112308416 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0063 ********************************************************************** 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") (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") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -24.67869 -19.16001 -10.27906 -10.26385 -10.23754 Alpha occ. eigenvalues -- -10.21083 -10.21047 -10.20718 -10.20640 -1.17639 Alpha occ. eigenvalues -- -1.01902 -0.86508 -0.76884 -0.75903 -0.70353 Alpha occ. eigenvalues -- -0.63482 -0.60830 -0.54198 -0.50801 -0.49711 Alpha occ. eigenvalues -- -0.47168 -0.46365 -0.44986 -0.43812 -0.43811 Alpha occ. eigenvalues -- -0.42366 -0.40503 -0.38279 -0.37199 -0.33963 Alpha occ. eigenvalues -- -0.32241 -0.27653 -0.24334 Alpha virt. eigenvalues -- -0.04262 -0.02575 -0.00613 0.01206 0.01548 Alpha virt. eigenvalues -- 0.01717 0.02264 0.04138 0.04555 0.05734 Alpha virt. eigenvalues -- 0.07193 0.07316 0.08220 0.08260 0.08908 Alpha virt. eigenvalues -- 0.09549 0.10501 0.11171 0.12015 0.12950 Alpha virt. eigenvalues -- 0.12968 0.13900 0.14235 0.14414 0.15483 Alpha virt. eigenvalues -- 0.16273 0.16452 0.18210 0.18886 0.19475 Alpha virt. eigenvalues -- 0.19946 0.20213 0.20240 0.20596 0.21660 Alpha virt. eigenvalues -- 0.22115 0.22837 0.23711 0.25388 0.25913 Alpha virt. eigenvalues -- 0.25968 0.26902 0.28730 0.30387 0.30658 Alpha virt. eigenvalues -- 0.31355 0.33166 0.33302 0.35192 0.37005 Alpha virt. eigenvalues -- 0.37344 0.39567 0.40893 0.42241 0.44699 Alpha virt. eigenvalues -- 0.46291 0.46604 0.49247 0.49687 0.50140 Alpha virt. eigenvalues -- 0.51992 0.52321 0.53661 0.55295 0.55574 Alpha virt. eigenvalues -- 0.56927 0.57321 0.57965 0.58492 0.59569 Alpha virt. eigenvalues -- 0.60602 0.62634 0.62829 0.65041 0.65880 Alpha virt. eigenvalues -- 0.66414 0.66838 0.68534 0.69241 0.70920 Alpha virt. eigenvalues -- 0.73309 0.73604 0.74112 0.75430 0.78218 Alpha virt. eigenvalues -- 0.78230 0.79906 0.81588 0.82115 0.82775 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86053 0.90070 0.91649 Alpha virt. eigenvalues -- 0.95935 0.98294 1.00431 1.03628 1.04361 Alpha virt. eigenvalues -- 1.08964 1.09956 1.12627 1.12656 1.16233 Alpha virt. eigenvalues -- 1.18372 1.18483 1.20823 1.21479 1.23732 Alpha virt. eigenvalues -- 1.26698 1.27959 1.28605 1.30157 1.31536 Alpha virt. eigenvalues -- 1.32332 1.34539 1.37328 1.39422 1.40972 Alpha virt. eigenvalues -- 1.42477 1.46179 1.47340 1.49148 1.52146 Alpha virt. eigenvalues -- 1.52951 1.55224 1.57397 1.60045 1.60281 Alpha virt. eigenvalues -- 1.66190 1.67165 1.68739 1.73437 1.74389 Alpha virt. eigenvalues -- 1.79144 1.79614 1.85709 1.88606 1.89785 Alpha virt. eigenvalues -- 1.94992 2.01383 2.05645 2.09626 2.10339 Alpha virt. eigenvalues -- 2.10848 2.14892 2.16113 2.20397 2.23345 Alpha virt. eigenvalues -- 2.29194 2.31499 2.32550 2.35735 2.37204 Alpha virt. eigenvalues -- 2.37620 2.39294 2.44565 2.56239 2.59036 Alpha virt. eigenvalues -- 2.59180 2.62273 2.66754 2.70123 2.71839 Alpha virt. eigenvalues -- 2.74071 2.76194 2.78015 2.79031 2.81152 Alpha virt. eigenvalues -- 2.81564 2.81963 2.83649 2.91518 2.93846 Alpha virt. eigenvalues -- 2.99319 3.04790 3.07279 3.07588 3.09746 Alpha virt. eigenvalues -- 3.14120 3.15216 3.17029 3.24713 3.25679 Alpha virt. eigenvalues -- 3.26030 3.29559 3.31855 3.31921 3.32401 Alpha virt. eigenvalues -- 3.34044 3.35084 3.36473 3.38348 3.41886 Alpha virt. eigenvalues -- 3.44250 3.50803 3.52518 3.53230 3.54061 Alpha virt. eigenvalues -- 3.54626 3.55472 3.55968 3.56759 3.64680 Alpha virt. eigenvalues -- 3.65112 3.68399 3.70557 3.73522 3.75240 Alpha virt. eigenvalues -- 3.78543 3.81681 3.86808 3.90160 3.92718 Alpha virt. eigenvalues -- 3.94806 4.00352 4.02171 4.07327 4.16904 Alpha virt. eigenvalues -- 4.18873 4.34739 4.44787 4.53352 4.66448 Alpha virt. eigenvalues -- 4.72346 5.02814 5.11181 5.33611 5.61058 Alpha virt. eigenvalues -- 6.34316 6.46252 6.62183 6.93600 6.99532 Alpha virt. eigenvalues -- 7.04067 7.38396 7.48179 9.07737 9.11907 Alpha virt. eigenvalues -- 9.21794 9.44612 9.66198 23.58593 23.86941 Alpha virt. eigenvalues -- 23.89142 23.91065 23.96407 24.01997 24.02821 Alpha virt. eigenvalues -- 50.00722 66.84322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843534 0.174630 -0.080000 0.090548 0.018374 -0.007791 2 O 0.174630 8.328728 0.619966 -0.572910 0.024277 -0.036328 3 C -0.080000 0.619966 6.799825 -0.830606 0.689201 -1.171247 4 C 0.090548 -0.572910 -0.830606 8.991155 -0.554483 1.152191 5 C 0.018374 0.024277 0.689201 -0.554483 7.264024 -0.992215 6 C -0.007791 -0.036328 -1.171247 1.152191 -0.992215 6.888401 7 C -0.018356 0.078165 0.507362 -1.450614 0.248553 -0.898347 8 C -0.125479 -0.046802 -0.562687 -0.828783 -0.991339 0.667658 9 H 0.009157 -0.009215 -0.121421 -0.010478 -0.005958 0.014999 10 H 0.000929 -0.000227 0.020401 -0.028789 0.046603 -0.085613 11 F -0.000108 0.000096 -0.047117 0.050911 -0.293482 0.616860 12 H 0.000188 -0.000317 0.035879 -0.102910 0.478592 -0.097975 13 H 0.001507 0.003253 -0.028918 0.396657 -0.074708 0.007373 14 H 0.398662 -0.038227 0.025380 0.013453 0.000171 0.000001 15 H 0.412264 -0.027882 -0.054120 -0.019529 -0.000071 0.000638 16 H 0.412264 -0.027882 -0.054120 -0.019529 -0.000071 0.000638 7 8 9 10 11 12 1 C -0.018356 -0.125479 0.009157 0.000929 -0.000108 0.000188 2 O 0.078165 -0.046802 -0.009215 -0.000227 0.000096 -0.000317 3 C 0.507362 -0.562687 -0.121421 0.020401 -0.047117 0.035879 4 C -1.450614 -0.828783 -0.010478 -0.028789 0.050911 -0.102910 5 C 0.248553 -0.991339 -0.005958 0.046603 -0.293482 0.478592 6 C -0.898347 0.667658 0.014999 -0.085613 0.616860 -0.097975 7 C 7.748468 -0.289989 -0.023726 0.459429 -0.287339 0.038552 8 C -0.289989 7.470136 0.478775 -0.076162 0.039690 -0.013738 9 H -0.023726 0.478775 0.573984 -0.004856 -0.000275 0.000081 10 H 0.459429 -0.076162 -0.004856 0.554856 -0.000052 -0.000268 11 F -0.287339 0.039690 -0.000275 -0.000052 9.262964 0.000084 12 H 0.038552 -0.013738 0.000081 -0.000268 0.000084 0.550682 13 H -0.012445 0.048196 -0.000278 0.000083 -0.000239 -0.005099 14 H -0.002953 -0.019087 -0.000006 -0.000002 -0.000000 -0.000000 15 H 0.017293 0.044893 -0.000578 0.000026 0.000001 -0.000001 16 H 0.017293 0.044893 -0.000578 0.000026 0.000001 -0.000001 13 14 15 16 1 C 0.001507 0.398662 0.412264 0.412264 2 O 0.003253 -0.038227 -0.027882 -0.027882 3 C -0.028918 0.025380 -0.054120 -0.054120 4 C 0.396657 0.013453 -0.019529 -0.019529 5 C -0.074708 0.000171 -0.000071 -0.000071 6 C 0.007373 0.000001 0.000638 0.000638 7 C -0.012445 -0.002953 0.017293 0.017293 8 C 0.048196 -0.019087 0.044893 0.044893 9 H -0.000278 -0.000006 -0.000578 -0.000578 10 H 0.000083 -0.000002 0.000026 0.000026 11 F -0.000239 -0.000000 0.000001 0.000001 12 H -0.005099 -0.000000 -0.000001 -0.000001 13 H 0.551560 -0.000059 0.000067 0.000067 14 H -0.000059 0.531377 -0.026823 -0.026823 15 H 0.000067 -0.026823 0.569673 -0.048739 16 H 0.000067 -0.026823 -0.048739 0.569673 Mulliken charges: 1 1 C -0.130321 2 O -0.469325 3 C 0.252223 4 C -0.276285 5 C 0.142531 6 C -0.059243 7 C -0.131345 8 C 0.159825 9 H 0.100374 10 H 0.113615 11 F -0.341994 12 H 0.116251 13 H 0.112982 14 H 0.144937 15 H 0.132888 16 H 0.132888 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280392 2 O -0.469325 3 C 0.252223 4 C -0.163304 5 C 0.258781 6 C -0.059243 7 C -0.017730 8 C 0.260199 11 F -0.341994 Electronic spatial extent (au): = 1449.5711 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4384 Y= 2.5244 Z= -0.0000 Tot= 2.9054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4820 YY= -57.1357 ZZ= -55.7176 XY= 4.9864 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9631 YY= -4.6906 ZZ= -3.2726 XY= 4.9864 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6063 YYY= 46.3061 ZZZ= -0.0000 XYY= 18.4769 XXY= -4.7285 XXZ= -0.0000 XZZ= 1.2394 YZZ= -2.5969 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.3441 YYYY= -1358.6327 ZZZZ= -68.1494 XXXY= -90.8258 XXXZ= -0.0000 YYYX= -46.4022 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -264.0393 XXZZ= -83.3286 YYZZ= -239.5940 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -30.0528 N-N= 4.053034104213D+02 E-N=-1.854452326186D+03 KE= 4.433128771212D+02 Symmetry A' KE= 4.237328092255D+02 Symmetry A" KE= 1.958006789571D+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 0.017845878 -0.000000000 0.032057858 2 8 0.035750195 -0.000000000 0.011971234 3 6 -0.016134101 0.000000000 -0.033662594 4 6 0.012203424 -0.000000000 -0.015890803 5 6 0.011228960 -0.000000000 -0.018505044 6 6 0.007349768 0.000000000 0.002471502 7 6 -0.007102302 -0.000000000 0.019535524 8 6 -0.002598094 0.000000000 0.025525611 9 1 0.002522499 0.000000000 0.007199158 10 1 -0.004326264 0.000000000 0.003377592 11 9 -0.060486785 0.000000000 -0.034897213 12 1 0.000153467 0.000000000 -0.005695581 13 1 0.004922297 -0.000000000 -0.003008429 14 1 -0.000769779 -0.000000000 0.010636945 15 1 -0.000279582 0.001443373 -0.000557880 16 1 -0.000279582 -0.001443373 -0.000557880 ------------------------------------------------------------------- Cartesian Forces: Max 0.060486785 RMS 0.015364147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072040007 RMS 0.017448071 Search for a local minimum. Step number 1 out of a maximum of 80 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 0.00369 0.01511 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09988 0.09988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22978 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.32377 0.32377 0.33450 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38761 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-5.42816845D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.08981196 RMS(Int)= 0.00068976 Iteration 2 RMS(Cart)= 0.00087171 RMS(Int)= 0.00008778 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00008777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008777 ClnCor: largest displacement from symmetrization is 1.91D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04158 0.00000 -0.08750 -0.08750 2.74709 R2 2.05980 -0.00282 0.00000 -0.00558 -0.00558 2.05423 R3 2.05980 0.00123 0.00000 0.00244 0.00244 2.06224 R4 2.05980 0.00123 0.00000 0.00244 0.00244 2.06224 R5 2.83459 -0.07204 0.00000 -0.15161 -0.15161 2.68298 R6 2.69191 -0.03396 0.00000 -0.05689 -0.05698 2.63494 R7 2.69191 -0.02826 0.00000 -0.04714 -0.04722 2.64469 R8 2.69191 -0.03243 0.00000 -0.05480 -0.05479 2.63712 R9 2.05980 -0.00577 0.00000 -0.01140 -0.01140 2.04840 R10 2.69191 -0.03933 0.00000 -0.06675 -0.06666 2.62526 R11 2.05980 -0.00570 0.00000 -0.01126 -0.01126 2.04854 R12 2.69191 -0.04157 0.00000 -0.07036 -0.07028 2.62163 R13 2.81569 -0.06983 0.00000 -0.14290 -0.14290 2.67279 R14 2.69191 -0.03049 0.00000 -0.05121 -0.05122 2.64070 R15 2.05980 -0.00544 0.00000 -0.01075 -0.01075 2.04905 R16 2.05980 -0.00720 0.00000 -0.01423 -0.01423 2.04557 A1 1.91063 -0.01713 0.00000 -0.06683 -0.06700 1.84363 A2 1.91063 0.00343 0.00000 0.01435 0.01409 1.92472 A3 1.91063 0.00343 0.00000 0.01435 0.01409 1.92472 A4 1.91063 0.00406 0.00000 0.01183 0.01165 1.92228 A5 1.91063 0.00406 0.00000 0.01183 0.01165 1.92228 A6 1.91063 0.00216 0.00000 0.01449 0.01414 1.92478 A7 2.09440 -0.02417 0.00000 -0.06319 -0.06319 2.03120 A8 2.09440 -0.01963 0.00000 -0.05246 -0.05237 2.04203 A9 2.09440 0.01358 0.00000 0.03438 0.03446 2.12886 A10 2.09440 0.00605 0.00000 0.01808 0.01791 2.11230 A11 2.09440 -0.00384 0.00000 -0.00977 -0.00985 2.08454 A12 2.09440 0.00177 0.00000 0.00434 0.00437 2.09877 A13 2.09440 0.00207 0.00000 0.00544 0.00548 2.09987 A14 2.09440 -0.00623 0.00000 -0.01814 -0.01805 2.07635 A15 2.09440 0.00327 0.00000 0.00966 0.00961 2.10400 A16 2.09440 0.00296 0.00000 0.00848 0.00844 2.10283 A17 2.09440 0.01566 0.00000 0.04061 0.04078 2.13517 A18 2.09440 -0.00786 0.00000 -0.02038 -0.02047 2.07393 A19 2.09440 -0.00780 0.00000 -0.02022 -0.02031 2.07409 A20 2.09440 -0.00823 0.00000 -0.02309 -0.02300 2.07139 A21 2.09440 0.00333 0.00000 0.00863 0.00859 2.10298 A22 2.09440 0.00490 0.00000 0.01446 0.01442 2.10881 A23 2.09440 -0.00341 0.00000 -0.00769 -0.00778 2.08662 A24 2.09440 0.00430 0.00000 0.01349 0.01354 2.10793 A25 2.09440 -0.00089 0.00000 -0.00580 -0.00576 2.08864 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00342 0.00000 -0.01766 -0.01778 -1.06498 D3 1.04720 0.00342 0.00000 0.01766 0.01778 1.06498 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.072040 0.000450 NO RMS Force 0.017448 0.000300 NO Maximum Displacement 0.284746 0.001800 NO RMS Displacement 0.089645 0.001200 NO Predicted change in Energy=-2.846726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090916 0.000000 0.106459 2 8 0 0.054412 0.000000 1.559697 3 6 0 1.310106 0.000000 2.222262 4 6 0 1.290178 0.000000 3.616469 5 6 0 2.495612 0.000000 4.319579 6 6 0 3.689154 0.000000 3.608658 7 6 0 3.726841 0.000000 2.221861 8 6 0 2.519579 0.000000 1.518129 9 1 0 2.530317 0.000000 0.435715 10 1 0 4.675794 0.000000 1.697245 11 9 0 4.909161 0.000000 4.324233 12 1 0 2.501218 0.000000 5.403606 13 1 0 0.346107 0.000000 4.149116 14 1 0 -0.948240 0.000000 -0.212652 15 1 0 0.596240 0.895467 -0.259189 16 1 0 0.596240 -0.895467 -0.259189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453697 0.000000 3 C 2.441935 1.419774 0.000000 4 C 3.709232 2.399464 1.394350 0.000000 5 C 4.851077 3.684618 2.409184 1.395506 0.000000 6 C 5.021227 4.172480 2.753537 2.398989 1.389227 7 C 4.206528 3.731647 2.416735 2.807536 2.432354 8 C 2.809132 2.465517 1.399510 2.431966 2.801552 9 H 2.461522 2.719088 2.163485 3.413963 3.884020 10 H 4.853011 4.623429 3.406392 3.891764 3.410254 11 F 6.403524 5.586703 4.167911 3.687543 2.413553 12 H 5.819736 4.556588 3.397013 2.158813 1.084041 13 H 4.050704 2.605797 2.154544 1.083966 2.156254 14 H 1.087050 2.036304 3.320984 4.435391 5.692209 15 H 1.091290 2.098520 2.732959 4.037839 5.037320 16 H 1.091290 2.098520 2.732959 4.037839 5.037320 6 7 8 9 10 6 C 0.000000 7 C 1.387309 0.000000 8 C 2.395458 1.397397 0.000000 9 H 3.377939 2.149881 1.082468 0.000000 10 H 2.151037 1.084313 2.163642 2.488881 0.000000 11 F 1.414378 2.412022 3.685692 4.558451 2.637334 12 H 2.152447 3.409641 3.885520 4.967976 4.297196 13 H 3.386453 3.891488 3.412634 4.308146 4.975728 14 H 6.008980 5.270981 3.875742 3.538466 5.939484 15 H 5.032715 4.093670 2.767662 2.241742 4.612186 16 H 5.032715 4.093670 2.767662 2.241742 4.612186 11 12 13 14 15 11 F 0.000000 12 H 2.638794 0.000000 13 H 4.566414 2.493642 0.000000 14 H 7.408946 6.590988 4.549765 0.000000 15 H 6.356958 6.041362 4.505284 1.785903 0.000000 16 H 6.356958 6.041362 4.505284 1.785903 1.790935 16 16 H 0.000000 Stoichiometry C7H7FO Framework group CS[SG(C7H5FO),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576216 2.818431 -0.000000 2 8 0 0.196900 2.359386 -0.000000 3 6 0 -0.000000 0.953332 -0.000000 4 6 0 -1.318164 0.498738 -0.000000 5 6 0 -1.570263 -0.873808 0.000000 6 6 0 -0.496356 -1.755099 0.000000 7 6 0 0.820868 -1.319725 0.000000 8 6 0 1.072931 0.054751 -0.000000 9 1 0 2.094701 0.412134 -0.000000 10 1 0 1.636497 -2.034206 0.000000 11 9 0 -0.755232 -3.145584 0.000000 12 1 0 -2.588000 -1.247112 0.000000 13 1 0 -2.139689 1.205900 -0.000000 14 1 0 1.523576 3.904205 -0.000000 15 1 0 2.091705 2.467259 0.895467 16 1 0 2.091705 2.467259 -0.895467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7812589 0.9517911 0.7978271 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 285 basis functions, 434 primitive gaussians, 303 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3842480544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 285 RedAO= T EigKep= 2.37D-06 NBF= 202 83 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 202 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146420/Gau-2717714.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.996110 0.000000 0.000000 0.088116 Ang= 10.11 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") (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") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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= 1.14D+04 ExpMxC= 1.72D+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) = -446.141793441 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015691 -0.000000000 0.019379571 2 8 0.025049848 -0.000000000 0.002188900 3 6 -0.022549983 0.000000000 -0.022531027 4 6 0.005194724 0.000000000 0.000064189 5 6 0.000707308 -0.000000000 -0.002772260 6 6 0.020860365 0.000000000 0.010388047 7 6 -0.000687257 -0.000000000 0.005320184 8 6 -0.000415299 0.000000000 0.006906158 9 1 0.001533361 -0.000000000 0.002588341 10 1 -0.000964246 0.000000000 0.001659399 11 9 -0.029629113 -0.000000000 -0.017205011 12 1 0.001188841 0.000000000 -0.001481675 13 1 0.000590932 -0.000000000 -0.001940201 14 1 -0.000109182 -0.000000000 0.000691128 15 1 -0.000392996 0.000532017 -0.001627872 16 1 -0.000392996 -0.000532017 -0.001627872 ------------------------------------------------------------------- Cartesian Forces: Max 0.029629113 RMS 0.008990627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034261789 RMS 0.006502297 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.95D-02 DEPred=-2.85D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0307D-01 Trust test= 1.04D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01517 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09875 0.10374 0.15882 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16300 Eigenvalues --- 0.21787 0.22283 0.23243 0.24259 0.25000 Eigenvalues --- 0.25822 0.29796 0.32381 0.33029 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34856 0.38359 0.38514 0.41761 0.41790 Eigenvalues --- 0.41790 0.48253 RFO step: Lambda=-4.89200105D-03 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.38122. Iteration 1 RMS(Cart)= 0.06218871 RMS(Int)= 0.00151414 Iteration 2 RMS(Cart)= 0.00238912 RMS(Int)= 0.00005602 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00005600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005600 ClnCor: largest displacement from symmetrization is 2.47D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74709 -0.01683 -0.03336 -0.02450 -0.05786 2.68923 R2 2.05423 -0.00010 -0.00213 0.00249 0.00037 2.05459 R3 2.06224 0.00080 0.00093 0.00187 0.00280 2.06504 R4 2.06224 0.00080 0.00093 0.00187 0.00280 2.06504 R5 2.68298 -0.03024 -0.05779 -0.04699 -0.10478 2.57820 R6 2.63494 -0.00327 -0.02172 0.01760 -0.00414 2.63080 R7 2.64469 -0.00445 -0.01800 0.00911 -0.00892 2.63578 R8 2.63712 -0.00608 -0.02089 0.00686 -0.01403 2.62309 R9 2.04840 -0.00147 -0.00435 0.00014 -0.00421 2.04419 R10 2.62526 -0.00843 -0.02541 0.00458 -0.02080 2.60445 R11 2.04854 -0.00148 -0.00429 0.00004 -0.00425 2.04429 R12 2.62163 -0.00964 -0.02679 0.00250 -0.02426 2.59737 R13 2.67279 -0.03426 -0.05448 -0.06467 -0.11915 2.55364 R14 2.64070 -0.00335 -0.01952 0.01427 -0.00526 2.63544 R15 2.04905 -0.00165 -0.00410 -0.00089 -0.00499 2.04406 R16 2.04557 -0.00257 -0.00543 -0.00272 -0.00814 2.03743 A1 1.84363 -0.00222 -0.02554 0.02729 0.00165 1.84528 A2 1.92472 0.00224 0.00537 0.00947 0.01465 1.93937 A3 1.92472 0.00224 0.00537 0.00947 0.01465 1.93937 A4 1.92228 -0.00081 0.00444 -0.01583 -0.01149 1.91079 A5 1.92228 -0.00081 0.00444 -0.01583 -0.01149 1.91079 A6 1.92478 -0.00066 0.00539 -0.01309 -0.00797 1.91681 A7 2.03120 0.00634 -0.02409 0.07076 0.04667 2.07788 A8 2.04203 -0.00902 -0.01996 -0.01925 -0.03919 2.00283 A9 2.12886 0.01215 0.01314 0.04524 0.05840 2.18726 A10 2.11230 -0.00313 0.00683 -0.02599 -0.01921 2.09309 A11 2.08454 0.00214 -0.00376 0.01925 0.01547 2.10002 A12 2.09877 -0.00250 0.00167 -0.02123 -0.01955 2.07922 A13 2.09987 0.00036 0.00209 0.00198 0.00408 2.10395 A14 2.07635 -0.00137 -0.00688 0.00081 -0.00604 2.07030 A15 2.10400 0.00191 0.00366 0.00945 0.01309 2.11710 A16 2.10283 -0.00054 0.00322 -0.01025 -0.00705 2.09578 A17 2.13517 0.00230 0.01554 -0.01311 0.00248 2.13765 A18 2.07393 -0.00135 -0.00780 0.00553 -0.00230 2.07162 A19 2.07409 -0.00095 -0.00774 0.00759 -0.00018 2.07391 A20 2.07139 -0.00012 -0.00877 0.01225 0.00351 2.07490 A21 2.10298 -0.00095 0.00327 -0.01254 -0.00928 2.09371 A22 2.10881 0.00107 0.00550 0.00029 0.00577 2.11458 A23 2.08662 0.00019 -0.00297 0.00679 0.00380 2.09041 A24 2.10793 0.00150 0.00516 0.00321 0.00839 2.11632 A25 2.08864 -0.00169 -0.00219 -0.01000 -0.01218 2.07646 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06498 -0.00107 -0.00678 0.00191 -0.00499 -1.06997 D3 1.06498 0.00107 0.00678 -0.00191 0.00499 1.06997 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.034262 0.000450 NO RMS Force 0.006502 0.000300 NO Maximum Displacement 0.214899 0.001800 NO RMS Displacement 0.061943 0.001200 NO Predicted change in Energy=-6.030479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055363 -0.000000 0.145838 2 8 0 0.122802 -0.000000 1.567317 3 6 0 1.345508 -0.000000 2.172608 4 6 0 1.307039 -0.000000 3.564235 5 6 0 2.485412 -0.000000 4.297863 6 6 0 3.685249 0.000000 3.619722 7 6 0 3.757269 0.000000 2.247141 8 6 0 2.573107 0.000000 1.510455 9 1 0 2.627922 0.000000 0.433690 10 1 0 4.721415 0.000000 1.756796 11 9 0 4.833362 0.000000 4.332410 12 1 0 2.473997 -0.000000 5.379593 13 1 0 0.347934 -0.000000 4.064516 14 1 0 -1.003969 -0.000000 -0.098933 15 1 0 0.525613 0.894187 -0.270625 16 1 0 0.525613 -0.894187 -0.270625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423078 0.000000 3 C 2.402555 1.364326 0.000000 4 C 3.640348 2.321659 1.392159 0.000000 5 C 4.810868 3.610790 2.411657 1.388081 0.000000 6 C 5.024335 4.111374 2.751096 2.378857 1.378218 7 C 4.256710 3.697500 2.412913 2.781791 2.413106 8 C 2.863777 2.450965 1.394792 2.412662 2.788787 9 H 2.588613 2.749679 2.160653 3.397800 3.866800 10 H 4.936317 4.602514 3.401418 3.863262 3.384779 11 F 6.352689 5.462153 4.102423 3.609023 2.348205 12 H 5.765586 4.479014 3.399742 2.158081 1.081791 13 H 3.929585 2.507326 2.138801 1.081741 2.150177 14 H 1.087243 2.011468 3.268017 4.331231 5.613162 15 H 1.092770 2.083233 2.727854 4.014518 5.050887 16 H 1.092770 2.083233 2.727854 4.014518 5.050887 6 7 8 9 10 6 C 0.000000 7 C 1.374469 0.000000 8 C 2.384505 1.394613 0.000000 9 H 3.356895 2.136359 1.078160 0.000000 10 H 2.131698 1.081673 2.162385 2.476555 0.000000 11 F 1.351328 2.346555 3.615547 4.479284 2.578045 12 H 2.136417 3.385120 3.870407 4.948298 4.263279 13 H 3.366825 3.863472 3.387421 4.287335 4.944988 14 H 5.984744 5.307867 3.922449 3.670738 6.018617 15 H 5.090940 4.193128 2.857280 2.390676 4.744972 16 H 5.090940 4.193128 2.857280 2.390676 4.744972 11 12 13 14 15 11 F 0.000000 12 H 2.581317 0.000000 13 H 4.493421 2.499915 0.000000 14 H 7.328795 6.489260 4.377436 0.000000 15 H 6.367433 6.043239 4.429965 1.780076 0.000000 16 H 6.367433 6.043239 4.429965 1.780076 1.788375 16 16 H 0.000000 Stoichiometry C7H7FO Framework group CS[SG(C7H5FO),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355085 2.925960 0.000000 2 8 0 0.074979 2.304286 0.000000 3 6 0 0.000000 0.942022 0.000000 4 6 0 -1.294365 0.429453 0.000000 5 6 0 -1.504770 -0.942589 0.000000 6 6 0 -0.408992 -1.778503 0.000000 7 6 0 0.881076 -1.304276 0.000000 8 6 0 1.092013 0.074293 0.000000 9 1 0 2.103385 0.447863 0.000000 10 1 0 1.711429 -1.997478 0.000000 11 9 0 -0.612062 -3.114486 0.000000 12 1 0 -2.503618 -1.358009 0.000000 13 1 0 -2.131867 1.114110 0.000000 14 1 0 1.162991 3.996099 0.000000 15 1 0 1.923061 2.657670 0.894187 16 1 0 1.923061 2.657670 -0.894187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9569140 0.9699236 0.8154149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 285 basis functions, 434 primitive gaussians, 303 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.4492499102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 285 RedAO= T EigKep= 2.30D-06 NBF= 202 83 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 202 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146420/Gau-2717714.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999651 -0.000000 0.000000 -0.026417 Ang= -3.03 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') (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") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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= 1.14D+04 ExpMxC= 1.72D+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) = -446.146481641 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0037 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 0.001253081 0.000000000 0.003773200 2 8 -0.002144554 0.000000000 -0.003793725 3 6 -0.001560907 0.000000000 -0.002185059 4 6 0.003643807 0.000000000 0.006336628 5 6 -0.007554272 0.000000000 0.000138338 6 6 0.004031695 0.000000000 0.000452892 7 6 -0.002414803 -0.000000000 -0.003656534 8 6 -0.000789010 0.000000000 0.000092311 9 1 -0.000426800 0.000000000 -0.002054357 10 1 0.000270478 0.000000000 -0.000204046 11 9 0.005385544 0.000000000 0.003374455 12 1 0.000192690 0.000000000 0.000287553 13 1 -0.000694714 0.000000000 -0.000468115 14 1 -0.000215449 -0.000000000 -0.000332430 15 1 0.000511606 0.000536765 -0.000880556 16 1 0.000511606 -0.000536765 -0.000880556 ------------------------------------------------------------------- Cartesian Forces: Max 0.007554272 RMS 0.002223715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006583485 RMS 0.001872431 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.69D-03 DEPred=-6.03D-03 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 8.4853D-01 5.9687D-01 Trust test= 7.77D-01 RLast= 1.99D-01 DXMaxT set to 5.97D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01510 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09719 0.10312 0.15796 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16258 Eigenvalues --- 0.21939 0.23033 0.23416 0.24999 0.25470 Eigenvalues --- 0.27248 0.30187 0.32441 0.33962 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34836 Eigenvalues --- 0.35164 0.38314 0.38922 0.41734 0.41790 Eigenvalues --- 0.42172 0.53304 RFO step: Lambda=-4.10360863D-04 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.12476. Iteration 1 RMS(Cart)= 0.02191730 RMS(Int)= 0.00014578 Iteration 2 RMS(Cart)= 0.00024245 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000400 ClnCor: largest displacement from symmetrization is 4.94D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68923 -0.00178 0.00722 -0.01445 -0.00723 2.68199 R2 2.05459 0.00028 -0.00005 0.00063 0.00059 2.05518 R3 2.06504 0.00100 -0.00035 0.00291 0.00256 2.06760 R4 2.06504 0.00100 -0.00035 0.00291 0.00256 2.06760 R5 2.57820 0.00101 0.01307 -0.01463 -0.00156 2.57664 R6 2.63080 0.00507 0.00052 0.00875 0.00926 2.64006 R7 2.63578 -0.00035 0.00111 -0.00311 -0.00200 2.63377 R8 2.62309 -0.00076 0.00175 -0.00436 -0.00261 2.62048 R9 2.04419 0.00040 0.00052 0.00020 0.00072 2.04491 R10 2.60445 0.00658 0.00260 0.01003 0.01263 2.61709 R11 2.04429 0.00029 0.00053 -0.00009 0.00044 2.04473 R12 2.59737 0.00484 0.00303 0.00576 0.00880 2.60617 R13 2.55364 0.00636 0.01486 -0.00234 0.01252 2.56616 R14 2.63544 0.00089 0.00066 0.00005 0.00071 2.63615 R15 2.04406 0.00033 0.00062 -0.00006 0.00057 2.04463 R16 2.03743 0.00203 0.00102 0.00370 0.00472 2.04214 A1 1.84528 0.00027 -0.00021 -0.00112 -0.00133 1.84395 A2 1.93937 0.00055 -0.00183 0.00578 0.00396 1.94334 A3 1.93937 0.00055 -0.00183 0.00578 0.00396 1.94334 A4 1.91079 -0.00030 0.00143 -0.00298 -0.00154 1.90925 A5 1.91079 -0.00030 0.00143 -0.00298 -0.00154 1.90925 A6 1.91681 -0.00076 0.00099 -0.00456 -0.00356 1.91325 A7 2.07788 -0.00513 -0.00582 -0.01333 -0.01915 2.05873 A8 2.00283 0.00511 0.00489 0.01149 0.01638 2.01922 A9 2.18726 -0.00481 -0.00729 -0.00733 -0.01461 2.17265 A10 2.09309 -0.00029 0.00240 -0.00416 -0.00178 2.09132 A11 2.10002 0.00053 -0.00193 0.00356 0.00162 2.10163 A12 2.07922 -0.00102 0.00244 -0.00764 -0.00520 2.07402 A13 2.10395 0.00049 -0.00051 0.00408 0.00358 2.10753 A14 2.07030 0.00082 0.00075 0.00236 0.00312 2.07343 A15 2.11710 -0.00021 -0.00163 0.00142 -0.00022 2.11688 A16 2.09578 -0.00061 0.00088 -0.00378 -0.00290 2.09288 A17 2.13765 -0.00324 -0.00031 -0.00925 -0.00955 2.12810 A18 2.07162 0.00159 0.00029 0.00436 0.00464 2.07627 A19 2.07391 0.00165 0.00002 0.00489 0.00491 2.07882 A20 2.07490 0.00156 -0.00044 0.00578 0.00535 2.08025 A21 2.09371 -0.00072 0.00116 -0.00379 -0.00264 2.09107 A22 2.11458 -0.00084 -0.00072 -0.00199 -0.00272 2.11187 A23 2.09041 0.00063 -0.00047 0.00171 0.00123 2.09164 A24 2.11632 -0.00085 -0.00105 -0.00189 -0.00293 2.11338 A25 2.07646 0.00023 0.00152 0.00018 0.00170 2.07816 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06997 0.00010 0.00062 -0.00115 -0.00053 -1.07049 D3 1.06997 -0.00010 -0.00062 0.00115 0.00053 1.07049 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006583 0.000450 NO RMS Force 0.001872 0.000300 NO Maximum Displacement 0.068117 0.001800 NO RMS Displacement 0.021972 0.001200 NO Predicted change in Energy=-3.172015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078806 0.000000 0.149261 2 8 0 0.109196 0.000000 1.568186 3 6 0 1.326994 0.000000 2.181458 4 6 0 1.301718 0.000000 3.578287 5 6 0 2.484685 0.000000 4.301833 6 6 0 3.687056 0.000000 3.614622 7 6 0 3.739550 0.000000 2.236497 8 6 0 2.548486 0.000000 1.510301 9 1 0 2.591876 0.000000 0.430517 10 1 0 4.698151 0.000000 1.734752 11 9 0 4.847510 0.000000 4.319878 12 1 0 2.481602 0.000000 5.383851 13 1 0 0.344459 0.000000 4.082909 14 1 0 -0.974468 0.000000 -0.121641 15 1 0 0.559008 0.894176 -0.259356 16 1 0 0.559008 -0.894176 -0.259356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419250 0.000000 3 C 2.384910 1.363501 0.000000 4 C 3.640567 2.337223 1.397057 0.000000 5 C 4.799178 3.621571 2.415831 1.386698 0.000000 6 C 5.002818 4.121770 2.761132 2.385616 1.384903 7 C 4.213976 3.691356 2.413184 2.782701 2.416672 8 C 2.819884 2.439976 1.393733 2.414745 2.792261 9 H 2.528759 2.730932 2.160028 3.401906 3.872800 10 H 4.883863 4.591976 3.400624 3.864502 3.389593 11 F 6.335186 5.479364 4.119086 3.622513 2.362894 12 H 5.759718 4.493062 3.404180 2.156894 1.082022 13 H 3.942608 2.525704 2.140302 1.082122 2.151394 14 H 1.087555 2.007447 3.255917 4.344017 5.615413 15 H 1.094126 2.083696 2.710522 4.009822 5.031126 16 H 1.094126 2.083696 2.710522 4.009822 5.031126 6 7 8 9 10 6 C 0.000000 7 C 1.379125 0.000000 8 C 2.392595 1.394989 0.000000 9 H 3.367187 2.139794 1.080656 0.000000 10 H 2.134531 1.081972 2.161351 2.477382 0.000000 11 F 1.357954 2.359672 3.630322 4.496111 2.589437 12 H 2.140863 3.389436 3.874127 4.954562 4.269545 13 H 3.375241 3.864697 3.387631 4.288456 4.946562 14 H 5.974067 5.270938 3.882582 3.608835 5.968651 15 H 5.058848 4.140614 2.808783 2.325517 4.680654 16 H 5.058848 4.140614 2.808783 2.325517 4.680654 11 12 13 14 15 11 F 0.000000 12 H 2.594140 0.000000 13 H 4.509282 2.501965 0.000000 14 H 7.322740 6.500374 4.406564 0.000000 15 H 6.337207 6.028408 4.438564 1.780467 0.000000 16 H 6.337207 6.028408 4.438564 1.780467 1.788351 16 16 H 0.000000 Stoichiometry C7H7FO Framework group CS[SG(C7H5FO),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406269 2.879073 0.000000 2 8 0 0.105088 2.312329 0.000000 3 6 0 0.000000 0.952884 0.000000 4 6 0 -1.301870 0.446027 0.000000 5 6 0 -1.522200 -0.923055 0.000000 6 6 0 -0.430003 -1.774560 0.000000 7 6 0 0.864896 -1.299983 0.000000 8 6 0 1.084603 0.077595 0.000000 9 1 0 2.100035 0.447343 0.000000 10 1 0 1.692973 -1.996367 0.000000 11 9 0 -0.641957 -3.115871 0.000000 12 1 0 -2.524399 -1.330940 0.000000 13 1 0 -2.132100 1.140078 0.000000 14 1 0 1.257067 3.956345 0.000000 15 1 0 1.966587 2.589928 0.894176 16 1 0 1.966587 2.589928 -0.894176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9188533 0.9718201 0.8157148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 285 basis functions, 434 primitive gaussians, 303 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.1839358302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 285 RedAO= T EigKep= 2.30D-06 NBF= 202 83 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 202 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146420/Gau-2717714.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.000000 -0.000000 0.006611 Ang= 0.76 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') (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") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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= 1.14D+04 ExpMxC= 1.72D+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) = -446.146770913 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0038 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 -0.001377724 0.000000000 0.000375906 2 8 -0.000776294 0.000000000 -0.001017587 3 6 0.000325239 -0.000000000 0.000789726 4 6 0.001397939 -0.000000000 0.001390805 5 6 -0.001556942 0.000000000 -0.000767524 6 6 0.001467513 0.000000000 -0.000363761 7 6 -0.000451993 0.000000000 0.000459291 8 6 0.000739872 -0.000000000 -0.000045600 9 1 0.000260145 0.000000000 0.000198843 10 1 0.000215021 -0.000000000 -0.000128824 11 9 -0.000031687 -0.000000000 0.000091335 12 1 0.000036342 0.000000000 0.000190750 13 1 -0.000303519 -0.000000000 -0.000038804 14 1 -0.000077779 0.000000000 -0.000632559 15 1 0.000066933 0.000040256 -0.000250999 16 1 0.000066933 -0.000040256 -0.000250999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556942 RMS 0.000566688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002672534 RMS 0.000562000 Search for a local minimum. Step number 4 out of a maximum of 80 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 4 DE= -2.89D-04 DEPred=-3.17D-04 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 1.0038D+00 1.2509D-01 Trust test= 9.12D-01 RLast= 4.17D-02 DXMaxT set to 5.97D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01510 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09680 0.10302 0.15128 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16059 0.16265 Eigenvalues --- 0.21882 0.22308 0.23036 0.24992 0.25232 Eigenvalues --- 0.28481 0.31892 0.32533 0.34672 0.34716 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34870 Eigenvalues --- 0.37042 0.38324 0.39976 0.41152 0.41769 Eigenvalues --- 0.46593 0.50414 RFO step: Lambda=-5.36777150D-05 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.06391. Iteration 1 RMS(Cart)= 0.00587799 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 8.04D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 0.00079 0.00046 0.00061 0.00107 2.68307 R2 2.05518 0.00023 -0.00004 0.00060 0.00056 2.05574 R3 2.06760 0.00016 -0.00016 0.00077 0.00061 2.06821 R4 2.06760 0.00016 -0.00016 0.00077 0.00061 2.06821 R5 2.57664 0.00267 0.00010 0.00636 0.00646 2.58310 R6 2.64006 0.00082 -0.00059 0.00233 0.00174 2.64179 R7 2.63377 0.00101 0.00013 0.00139 0.00152 2.63529 R8 2.62048 -0.00076 0.00017 -0.00268 -0.00251 2.61797 R9 2.04491 0.00025 -0.00005 0.00064 0.00059 2.04550 R10 2.61709 0.00080 -0.00081 0.00276 0.00195 2.61904 R11 2.04473 0.00019 -0.00003 0.00044 0.00042 2.04514 R12 2.60617 -0.00034 -0.00056 -0.00024 -0.00080 2.60537 R13 2.56616 0.00002 -0.00080 0.00133 0.00053 2.56670 R14 2.63615 0.00021 -0.00005 -0.00011 -0.00015 2.63599 R15 2.04463 0.00025 -0.00004 0.00063 0.00060 2.04523 R16 2.04214 -0.00019 -0.00030 0.00008 -0.00022 2.04193 A1 1.84395 0.00086 0.00008 0.00366 0.00374 1.84769 A2 1.94334 0.00009 -0.00025 0.00099 0.00074 1.94407 A3 1.94334 0.00009 -0.00025 0.00099 0.00074 1.94407 A4 1.90925 -0.00036 0.00010 -0.00155 -0.00145 1.90780 A5 1.90925 -0.00036 0.00010 -0.00155 -0.00145 1.90780 A6 1.91325 -0.00032 0.00023 -0.00243 -0.00220 1.91104 A7 2.05873 0.00263 0.00122 0.00499 0.00621 2.06494 A8 2.01922 -0.00006 -0.00105 0.00181 0.00076 2.01998 A9 2.17265 0.00092 0.00093 0.00086 0.00179 2.17444 A10 2.09132 -0.00086 0.00011 -0.00267 -0.00255 2.08876 A11 2.10163 0.00030 -0.00010 0.00098 0.00088 2.10251 A12 2.07402 -0.00033 0.00033 -0.00196 -0.00163 2.07239 A13 2.10753 0.00003 -0.00023 0.00098 0.00076 2.10828 A14 2.07343 0.00048 -0.00020 0.00187 0.00167 2.07510 A15 2.11688 -0.00020 0.00001 -0.00068 -0.00066 2.11622 A16 2.09288 -0.00028 0.00019 -0.00119 -0.00101 2.09187 A17 2.12810 -0.00048 0.00061 -0.00276 -0.00215 2.12595 A18 2.07627 0.00012 -0.00030 0.00094 0.00064 2.07691 A19 2.07882 0.00036 -0.00031 0.00182 0.00151 2.08033 A20 2.08025 0.00026 -0.00034 0.00126 0.00092 2.08117 A21 2.09107 -0.00011 0.00017 -0.00048 -0.00031 2.09076 A22 2.11187 -0.00014 0.00017 -0.00079 -0.00061 2.11125 A23 2.09164 0.00030 -0.00008 0.00131 0.00124 2.09288 A24 2.11338 0.00012 0.00019 0.00057 0.00076 2.11414 A25 2.07816 -0.00042 -0.00011 -0.00188 -0.00199 2.07616 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07049 0.00014 0.00003 0.00086 0.00090 -1.06960 D3 1.07049 -0.00014 -0.00003 -0.00086 -0.00090 1.06960 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002673 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.017676 0.001800 NO RMS Displacement 0.005880 0.001200 NO Predicted change in Energy=-2.820070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070936 0.000000 0.145983 2 8 0 0.109170 0.000000 1.565287 3 6 0 1.329592 0.000000 2.180945 4 6 0 1.304389 0.000000 3.578695 5 6 0 2.485637 0.000000 4.302506 6 6 0 3.690608 0.000000 3.617770 7 6 0 3.743539 0.000000 2.240086 8 6 0 2.553454 0.000000 1.512443 9 1 0 2.600342 0.000000 0.432920 10 1 0 4.702741 0.000000 1.738807 11 9 0 4.850003 0.000000 4.325307 12 1 0 2.480957 0.000000 5.384738 13 1 0 0.346065 0.000000 4.081963 14 1 0 -0.983106 0.000000 -0.123119 15 1 0 0.549654 0.893742 -0.266167 16 1 0 0.549654 -0.893742 -0.266167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419818 0.000000 3 C 2.392757 1.366918 0.000000 4 C 3.647591 2.341445 1.397977 0.000000 5 C 4.807022 3.624909 2.416084 1.385369 0.000000 6 C 5.015509 4.127879 2.763849 2.386539 1.385936 7 C 4.227681 3.696484 2.414672 2.782324 2.415760 8 C 2.833745 2.444855 1.394537 2.414448 2.790887 9 H 2.545630 2.736456 2.161110 3.402263 3.871286 10 H 4.898031 4.596847 3.402002 3.864451 3.389411 11 F 6.348719 5.485728 4.122085 3.623370 2.364476 12 H 5.766520 4.495952 3.404399 2.155482 1.082242 13 H 3.945584 2.527801 2.140372 1.082434 2.150909 14 H 1.087851 2.010915 3.264550 4.351559 5.623018 15 H 1.094447 2.084952 2.719455 4.018876 5.041783 16 H 1.094447 2.084952 2.719455 4.018876 5.041783 6 7 8 9 10 6 C 0.000000 7 C 1.378700 0.000000 8 C 2.392806 1.394908 0.000000 9 H 3.366296 2.138398 1.080541 0.000000 10 H 2.134224 1.082289 2.161175 2.474959 0.000000 11 F 1.358237 2.360595 3.631300 4.495737 2.590689 12 H 2.141362 3.388650 3.872973 4.953257 4.269559 13 H 3.376603 3.864627 3.387477 4.289205 4.946818 14 H 5.986472 5.284497 3.896449 3.626331 5.982944 15 H 5.074380 4.157040 2.824437 2.343677 4.697534 16 H 5.074380 4.157040 2.824437 2.343677 4.697534 11 12 13 14 15 11 F 0.000000 12 H 2.595144 0.000000 13 H 4.510508 2.500998 0.000000 14 H 7.335779 6.506629 4.410148 0.000000 15 H 6.354007 6.038330 4.443698 1.780053 0.000000 16 H 6.354007 6.038330 4.443698 1.780053 1.787485 16 16 H 0.000000 Stoichiometry C7H7FO Framework group CS[SG(C7H5FO),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401206 2.891589 0.000000 2 8 0 0.103735 2.315002 0.000000 3 6 0 0.000000 0.952025 0.000000 4 6 0 -1.301738 0.442301 0.000000 5 6 0 -1.520392 -0.925705 0.000000 6 6 0 -0.427890 -1.778500 0.000000 7 6 0 0.865871 -1.302061 0.000000 8 6 0 1.084697 0.075576 0.000000 9 1 0 2.100525 0.443900 0.000000 10 1 0 1.695056 -1.997619 0.000000 11 9 0 -0.639833 -3.120099 0.000000 12 1 0 -2.522627 -1.334081 0.000000 13 1 0 -2.132426 1.136290 0.000000 14 1 0 1.248022 3.968601 0.000000 15 1 0 1.964768 2.606217 0.893742 16 1 0 1.964768 2.606217 -0.893742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9248719 0.9683758 0.8134471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 285 basis functions, 434 primitive gaussians, 303 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.8184966127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 285 RedAO= T EigKep= 2.30D-06 NBF= 202 83 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 202 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146420/Gau-2717714.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000773 Ang= -0.09 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') (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") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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) = -446.146795558 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0038 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 -0.000017017 0.000000000 0.000332777 2 8 0.000584858 0.000000000 0.000261372 3 6 -0.000331542 0.000000000 -0.000419839 4 6 -0.000131498 -0.000000000 -0.000002140 5 6 -0.000061043 0.000000000 -0.000090655 6 6 0.000626490 -0.000000000 0.000121912 7 6 0.000103113 -0.000000000 0.000301983 8 6 -0.000389705 -0.000000000 -0.000160845 9 1 -0.000006620 -0.000000000 -0.000050018 10 1 0.000027331 -0.000000000 -0.000080831 11 9 -0.000430824 -0.000000000 -0.000164556 12 1 0.000026472 0.000000000 0.000078958 13 1 -0.000080028 0.000000000 -0.000003949 14 1 0.000010358 -0.000000000 -0.000055380 15 1 0.000034828 -0.000006640 -0.000034394 16 1 0.000034828 0.000006640 -0.000034394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626490 RMS 0.000191902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790268 RMS 0.000130863 Search for a local minimum. Step number 5 out of a maximum of 80 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= -2.46D-05 DEPred=-2.82D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.0038D+00 3.7813D-02 Trust test= 8.74D-01 RLast= 1.26D-02 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.01509 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09594 0.10275 0.13941 0.15972 Eigenvalues --- 0.16000 0.16000 0.16006 0.16070 0.16158 Eigenvalues --- 0.21220 0.21959 0.23012 0.24912 0.25240 Eigenvalues --- 0.28735 0.31775 0.34032 0.34637 0.34783 Eigenvalues --- 0.34812 0.34813 0.34813 0.34825 0.35496 Eigenvalues --- 0.37610 0.38239 0.40243 0.41388 0.42579 Eigenvalues --- 0.49167 0.51885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.35922001D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98268 0.01732 Iteration 1 RMS(Cart)= 0.00067303 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.53D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68307 -0.00021 -0.00002 -0.00071 -0.00073 2.68234 R2 2.05574 0.00000 -0.00001 0.00008 0.00007 2.05581 R3 2.06821 0.00002 -0.00001 0.00015 0.00014 2.06835 R4 2.06821 0.00002 -0.00001 0.00015 0.00014 2.06835 R5 2.58310 -0.00079 -0.00011 -0.00191 -0.00202 2.58108 R6 2.64179 -0.00004 -0.00003 0.00020 0.00017 2.64197 R7 2.63529 -0.00017 -0.00003 -0.00024 -0.00027 2.63503 R8 2.61797 0.00006 0.00004 -0.00013 -0.00009 2.61788 R9 2.04550 0.00007 -0.00001 0.00024 0.00023 2.04573 R10 2.61904 0.00012 -0.00003 0.00056 0.00052 2.61956 R11 2.04514 0.00008 -0.00001 0.00024 0.00023 2.04538 R12 2.60537 -0.00002 0.00001 -0.00005 -0.00004 2.60533 R13 2.56670 -0.00045 -0.00001 -0.00144 -0.00145 2.56525 R14 2.63599 0.00027 0.00000 0.00063 0.00063 2.63663 R15 2.04523 0.00006 -0.00001 0.00021 0.00020 2.04543 R16 2.04193 0.00005 0.00000 0.00013 0.00014 2.04206 A1 1.84769 0.00009 -0.00006 0.00120 0.00114 1.84883 A2 1.94407 0.00001 -0.00001 0.00013 0.00012 1.94419 A3 1.94407 0.00001 -0.00001 0.00013 0.00012 1.94419 A4 1.90780 -0.00002 0.00003 -0.00026 -0.00024 1.90756 A5 1.90780 -0.00002 0.00003 -0.00026 -0.00024 1.90756 A6 1.91104 -0.00006 0.00004 -0.00089 -0.00085 1.91019 A7 2.06494 -0.00026 -0.00011 -0.00018 -0.00028 2.06466 A8 2.01998 -0.00010 -0.00001 -0.00022 -0.00024 2.01974 A9 2.17444 -0.00004 -0.00003 0.00014 0.00011 2.17455 A10 2.08876 0.00014 0.00004 0.00009 0.00013 2.08890 A11 2.10251 -0.00007 -0.00002 -0.00013 -0.00015 2.10236 A12 2.07239 -0.00000 0.00003 -0.00038 -0.00035 2.07204 A13 2.10828 0.00008 -0.00001 0.00051 0.00050 2.10878 A14 2.07510 0.00006 -0.00003 0.00043 0.00040 2.07550 A15 2.11622 -0.00000 0.00001 0.00002 0.00003 2.11624 A16 2.09187 -0.00006 0.00002 -0.00045 -0.00043 2.09144 A17 2.12595 -0.00007 0.00004 -0.00058 -0.00055 2.12540 A18 2.07691 -0.00007 -0.00001 -0.00014 -0.00015 2.07675 A19 2.08033 0.00014 -0.00003 0.00073 0.00070 2.08103 A20 2.08117 0.00001 -0.00002 0.00030 0.00028 2.08145 A21 2.09076 0.00005 0.00001 0.00017 0.00018 2.09094 A22 2.11125 -0.00007 0.00001 -0.00047 -0.00046 2.11079 A23 2.09288 -0.00007 -0.00002 -0.00010 -0.00012 2.09275 A24 2.11414 0.00002 -0.00001 0.00013 0.00012 2.11426 A25 2.07616 0.00004 0.00003 -0.00003 0.00001 2.07617 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06960 0.00003 -0.00002 0.00048 0.00046 -1.06914 D3 1.06960 -0.00003 0.00002 -0.00048 -0.00046 1.06914 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.001942 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-1.679651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071411 0.000000 0.147011 2 8 0 0.109632 0.000000 1.565930 3 6 0 1.329273 0.000000 2.180765 4 6 0 1.304128 0.000000 3.578608 5 6 0 2.485472 0.000000 4.302171 6 6 0 3.690830 0.000000 3.617557 7 6 0 3.743302 0.000000 2.239877 8 6 0 2.552895 0.000000 1.512118 9 1 0 2.599726 0.000000 0.432520 10 1 0 4.702341 0.000000 1.738058 11 9 0 4.849311 0.000000 4.325122 12 1 0 2.481028 0.000000 5.384528 13 1 0 0.345541 0.000000 4.081632 14 1 0 -0.982357 0.000000 -0.123302 15 1 0 0.550552 0.893534 -0.265298 16 1 0 0.550552 -0.893534 -0.265298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419433 0.000000 3 C 2.391312 1.365850 0.000000 4 C 3.646293 2.340448 1.398069 0.000000 5 C 4.805522 3.623760 2.416021 1.385322 0.000000 6 C 5.014467 4.127246 2.764294 2.387020 1.386213 7 C 4.226449 3.695641 2.414753 2.782404 2.415615 8 C 2.832186 2.443856 1.394396 2.414498 2.790867 9 H 2.544384 2.735907 2.161114 3.402417 3.871337 10 H 4.896626 4.595934 3.401997 3.864645 3.389570 11 F 6.347042 5.484315 4.121764 3.622928 2.363951 12 H 5.765227 4.495021 3.404502 2.155560 1.082366 13 H 3.944159 2.526740 2.140332 1.082554 2.151265 14 H 1.087886 2.011453 3.263795 4.351110 5.622335 15 H 1.094521 2.084756 2.718094 4.017697 5.040247 16 H 1.094521 2.084756 2.718094 4.017697 5.040247 6 7 8 9 10 6 C 0.000000 7 C 1.378679 0.000000 8 C 2.393275 1.395242 0.000000 9 H 3.366744 2.138762 1.080614 0.000000 10 H 2.134401 1.082395 2.161289 2.474959 0.000000 11 F 1.357471 2.360404 3.631325 4.495886 2.591236 12 H 2.141451 3.388535 3.873077 4.953431 4.269775 13 H 3.377325 3.864821 3.387450 4.289216 4.947126 14 H 5.986042 5.283604 3.895203 3.624949 5.981677 15 H 5.073097 4.155473 2.822586 2.341894 4.695657 16 H 5.073097 4.155473 2.822586 2.341894 4.695657 11 12 13 14 15 11 F 0.000000 12 H 2.594438 0.000000 13 H 4.510348 2.501568 0.000000 14 H 7.334633 6.506246 4.409625 0.000000 15 H 6.352141 6.037025 4.442548 1.779993 0.000000 16 H 6.352141 6.037025 4.442548 1.779993 1.787068 16 16 H 0.000000 Stoichiometry C7H7FO Framework group CS[SG(C7H5FO),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400186 2.890824 -0.000000 2 8 0 0.103127 2.314258 -0.000000 3 6 0 0.000000 0.952306 -0.000000 4 6 0 -1.301747 0.442353 0.000000 5 6 0 -1.519988 -0.925670 0.000000 6 6 0 -0.427361 -1.778753 0.000000 7 6 0 0.866172 -1.301752 0.000000 8 6 0 1.084834 0.076249 -0.000000 9 1 0 2.100670 0.444764 -0.000000 10 1 0 1.695867 -1.996866 0.000000 11 9 0 -0.639535 -3.119541 0.000000 12 1 0 -2.522206 -1.334419 0.000000 13 1 0 -2.132384 1.136589 0.000000 14 1 0 1.248109 3.968029 -0.000000 15 1 0 1.964085 2.605182 0.893534 16 1 0 1.964085 2.605182 -0.893534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9253018 0.9688062 0.8137605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 285 basis functions, 434 primitive gaussians, 303 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.8820425285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 285 RedAO= T EigKep= 2.30D-06 NBF= 202 83 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 202 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146420/Gau-2717714.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000070 Ang= -0.01 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') (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") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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) = -446.146797194 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0038 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 0.000019829 0.000000000 -0.000029531 2 8 -0.000083775 0.000000000 -0.000022478 3 6 0.000132755 0.000000000 -0.000033265 4 6 -0.000053631 0.000000000 0.000034996 5 6 -0.000000372 -0.000000000 -0.000014826 6 6 -0.000019418 -0.000000000 -0.000088311 7 6 0.000055599 0.000000000 0.000114063 8 6 -0.000093012 -0.000000000 -0.000051943 9 1 0.000010431 -0.000000000 0.000021055 10 1 -0.000018367 0.000000000 -0.000030344 11 9 0.000014303 0.000000000 0.000044319 12 1 0.000011807 -0.000000000 0.000006489 13 1 0.000014258 0.000000000 -0.000005101 14 1 0.000013628 0.000000000 0.000043433 15 1 -0.000002016 -0.000000274 0.000005722 16 1 -0.000002016 0.000000274 0.000005722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132755 RMS 0.000039265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060062 RMS 0.000019645 Search for a local minimum. Step number 6 out of a maximum of 80 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 6 DE= -1.64D-06 DEPred=-1.68D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-03 DXNew= 1.0038D+00 1.0546D-02 Trust test= 9.74D-01 RLast= 3.52D-03 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.01509 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09758 0.10267 0.13996 0.15864 Eigenvalues --- 0.15999 0.16000 0.16000 0.16073 0.16802 Eigenvalues --- 0.21124 0.21933 0.22922 0.24704 0.25290 Eigenvalues --- 0.28521 0.31758 0.34454 0.34638 0.34780 Eigenvalues --- 0.34809 0.34813 0.34813 0.34888 0.35864 Eigenvalues --- 0.37693 0.38185 0.40323 0.41348 0.42612 Eigenvalues --- 0.49668 0.52316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.07328059D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97145 0.01697 0.01158 Iteration 1 RMS(Cart)= 0.00015231 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.25D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68234 -0.00003 0.00001 -0.00008 -0.00007 2.68227 R2 2.05581 -0.00002 -0.00001 -0.00006 -0.00006 2.05574 R3 2.06835 -0.00000 -0.00001 0.00000 -0.00001 2.06834 R4 2.06835 -0.00000 -0.00001 0.00000 -0.00001 2.06834 R5 2.58108 0.00005 -0.00002 0.00013 0.00011 2.58120 R6 2.64197 0.00002 -0.00003 0.00007 0.00005 2.64202 R7 2.63503 -0.00004 -0.00001 -0.00009 -0.00010 2.63493 R8 2.61788 -0.00000 0.00003 -0.00003 0.00001 2.61789 R9 2.04573 -0.00001 -0.00001 -0.00002 -0.00003 2.04570 R10 2.61956 -0.00000 -0.00004 0.00004 0.00001 2.61957 R11 2.04538 0.00001 -0.00001 0.00004 0.00003 2.04540 R12 2.60533 -0.00004 0.00001 -0.00010 -0.00009 2.60524 R13 2.56525 0.00004 0.00004 0.00005 0.00009 2.56534 R14 2.63663 0.00006 -0.00002 0.00017 0.00015 2.63678 R15 2.04543 -0.00000 -0.00001 0.00001 0.00000 2.04543 R16 2.04206 -0.00002 -0.00000 -0.00005 -0.00005 2.04201 A1 1.84883 -0.00006 -0.00008 -0.00028 -0.00035 1.84848 A2 1.94419 0.00000 -0.00001 0.00005 0.00004 1.94423 A3 1.94419 0.00000 -0.00001 0.00005 0.00004 1.94423 A4 1.90756 0.00002 0.00002 0.00006 0.00008 1.90764 A5 1.90756 0.00002 0.00002 0.00006 0.00008 1.90764 A6 1.91019 0.00001 0.00005 0.00005 0.00010 1.91029 A7 2.06466 -0.00001 -0.00006 0.00004 -0.00003 2.06463 A8 2.01974 -0.00004 -0.00000 -0.00016 -0.00017 2.01958 A9 2.17455 0.00002 -0.00002 0.00010 0.00008 2.17463 A10 2.08890 0.00002 0.00003 0.00006 0.00009 2.08898 A11 2.10236 -0.00002 -0.00001 -0.00009 -0.00009 2.10227 A12 2.07204 0.00001 0.00003 0.00002 0.00005 2.07209 A13 2.10878 0.00001 -0.00002 0.00006 0.00004 2.10882 A14 2.07550 0.00001 -0.00003 0.00009 0.00006 2.07555 A15 2.11624 0.00001 0.00001 0.00004 0.00005 2.11629 A16 2.09144 -0.00002 0.00002 -0.00013 -0.00010 2.09134 A17 2.12540 0.00000 0.00004 -0.00004 -0.00000 2.12540 A18 2.07675 -0.00004 -0.00000 -0.00016 -0.00016 2.07659 A19 2.08103 0.00004 -0.00004 0.00020 0.00016 2.08119 A20 2.08145 0.00000 -0.00002 0.00003 0.00001 2.08146 A21 2.09094 0.00004 -0.00000 0.00023 0.00022 2.09116 A22 2.11079 -0.00004 0.00002 -0.00025 -0.00023 2.11056 A23 2.09275 -0.00001 -0.00001 -0.00004 -0.00005 2.09270 A24 2.11426 0.00002 -0.00001 0.00011 0.00010 2.11436 A25 2.07617 -0.00001 0.00002 -0.00006 -0.00004 2.07613 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06914 -0.00001 -0.00002 -0.00007 -0.00009 -1.06923 D3 1.06914 0.00001 0.00002 0.00007 0.00009 1.06923 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-5.365572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4194 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3659 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3981 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3944 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3853 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0826 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0824 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3787 -DE/DX = 0.0 ! ! R13 R(6,11) 1.3575 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0001 ! ! R15 R(7,10) 1.0824 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.9303 -DE/DX = -0.0001 ! ! A2 A(2,1,15) 111.3939 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.3939 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.295 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.295 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.446 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2962 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.7227 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.5924 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6849 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4566 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.719 -DE/DX = 0.0 ! ! A13 A(5,4,13) 120.8244 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.9173 -DE/DX = 0.0 ! ! A15 A(4,5,12) 121.2519 -DE/DX = 0.0 ! ! A16 A(6,5,12) 119.8308 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.7767 -DE/DX = 0.0 ! ! A18 A(5,6,11) 118.9891 -DE/DX = 0.0 ! ! A19 A(7,6,11) 119.2342 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.2585 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.802 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.9395 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.906 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1382 -DE/DX = 0.0 ! ! A25 A(7,8,9) 118.9558 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.2569 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.2569 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071411 -0.000000 0.147011 2 8 0 0.109632 -0.000000 1.565930 3 6 0 1.329273 -0.000000 2.180765 4 6 0 1.304128 -0.000000 3.578608 5 6 0 2.485472 -0.000000 4.302171 6 6 0 3.690830 0.000000 3.617557 7 6 0 3.743302 0.000000 2.239877 8 6 0 2.552895 0.000000 1.512118 9 1 0 2.599726 0.000000 0.432520 10 1 0 4.702341 0.000000 1.738058 11 9 0 4.849311 0.000000 4.325122 12 1 0 2.481028 -0.000000 5.384528 13 1 0 0.345541 -0.000000 4.081632 14 1 0 -0.982357 -0.000000 -0.123302 15 1 0 0.550552 0.893534 -0.265298 16 1 0 0.550552 -0.893534 -0.265298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419433 0.000000 3 C 2.391312 1.365850 0.000000 4 C 3.646293 2.340448 1.398069 0.000000 5 C 4.805522 3.623760 2.416021 1.385322 0.000000 6 C 5.014467 4.127246 2.764294 2.387020 1.386213 7 C 4.226449 3.695641 2.414753 2.782404 2.415615 8 C 2.832186 2.443856 1.394396 2.414498 2.790867 9 H 2.544384 2.735907 2.161114 3.402417 3.871337 10 H 4.896626 4.595934 3.401997 3.864645 3.389570 11 F 6.347042 5.484315 4.121764 3.622928 2.363951 12 H 5.765227 4.495021 3.404502 2.155560 1.082366 13 H 3.944159 2.526740 2.140332 1.082554 2.151265 14 H 1.087886 2.011453 3.263795 4.351110 5.622335 15 H 1.094521 2.084756 2.718094 4.017697 5.040247 16 H 1.094521 2.084756 2.718094 4.017697 5.040247 6 7 8 9 10 6 C 0.000000 7 C 1.378679 0.000000 8 C 2.393275 1.395242 0.000000 9 H 3.366744 2.138762 1.080614 0.000000 10 H 2.134401 1.082395 2.161289 2.474959 0.000000 11 F 1.357471 2.360404 3.631325 4.495886 2.591236 12 H 2.141451 3.388535 3.873077 4.953431 4.269775 13 H 3.377325 3.864821 3.387450 4.289216 4.947126 14 H 5.986042 5.283604 3.895203 3.624949 5.981677 15 H 5.073097 4.155473 2.822586 2.341894 4.695657 16 H 5.073097 4.155473 2.822586 2.341894 4.695657 11 12 13 14 15 11 F 0.000000 12 H 2.594438 0.000000 13 H 4.510348 2.501568 0.000000 14 H 7.334633 6.506246 4.409625 0.000000 15 H 6.352141 6.037025 4.442548 1.779993 0.000000 16 H 6.352141 6.037025 4.442548 1.779993 1.787068 16 16 H 0.000000 Stoichiometry C7H7FO Framework group CS[SG(C7H5FO),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400186 2.890824 -0.000000 2 8 0 0.103127 2.314258 -0.000000 3 6 0 0.000000 0.952306 -0.000000 4 6 0 -1.301747 0.442353 -0.000000 5 6 0 -1.519988 -0.925670 0.000000 6 6 0 -0.427361 -1.778753 0.000000 7 6 0 0.866172 -1.301752 0.000000 8 6 0 1.084834 0.076249 0.000000 9 1 0 2.100670 0.444764 0.000000 10 1 0 1.695867 -1.996866 0.000000 11 9 0 -0.639535 -3.119541 0.000000 12 1 0 -2.522206 -1.334419 0.000000 13 1 0 -2.132384 1.136589 -0.000000 14 1 0 1.248109 3.968029 -0.000000 15 1 0 1.964085 2.605182 0.893534 16 1 0 1.964085 2.605182 -0.893534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9253018 0.9688062 0.8137605 ********************************************************************** 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') (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") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -24.68625 -19.16309 -10.25467 -10.24207 -10.23197 Alpha occ. eigenvalues -- -10.18728 -10.18669 -10.18667 -10.18337 -1.22269 Alpha occ. eigenvalues -- -1.07738 -0.87127 -0.77280 -0.76421 -0.70719 Alpha occ. eigenvalues -- -0.63803 -0.60953 -0.55733 -0.53353 -0.51617 Alpha occ. eigenvalues -- -0.48112 -0.46700 -0.46551 -0.44965 -0.44026 Alpha occ. eigenvalues -- -0.42336 -0.40443 -0.38778 -0.36839 -0.34353 Alpha occ. eigenvalues -- -0.32836 -0.27217 -0.22978 Alpha virt. eigenvalues -- -0.02866 -0.00298 -0.00230 0.01678 0.01936 Alpha virt. eigenvalues -- 0.03131 0.03563 0.04155 0.04740 0.06653 Alpha virt. eigenvalues -- 0.07355 0.07778 0.08342 0.08727 0.10286 Alpha virt. eigenvalues -- 0.11350 0.12257 0.12488 0.13216 0.14010 Alpha virt. eigenvalues -- 0.14118 0.14685 0.14968 0.15813 0.16914 Alpha virt. eigenvalues -- 0.17070 0.17718 0.19095 0.19196 0.20193 Alpha virt. eigenvalues -- 0.20753 0.20857 0.21433 0.22082 0.22520 Alpha virt. eigenvalues -- 0.23409 0.24027 0.24884 0.25891 0.25936 Alpha virt. eigenvalues -- 0.26811 0.27655 0.30205 0.32602 0.33298 Alpha virt. eigenvalues -- 0.33326 0.33595 0.34823 0.36262 0.37339 Alpha virt. eigenvalues -- 0.38138 0.40297 0.41573 0.43813 0.46742 Alpha virt. eigenvalues -- 0.47878 0.48861 0.49874 0.51208 0.52262 Alpha virt. eigenvalues -- 0.52324 0.52366 0.55048 0.55793 0.57374 Alpha virt. eigenvalues -- 0.57572 0.57999 0.59232 0.60804 0.61186 Alpha virt. eigenvalues -- 0.61334 0.63614 0.64441 0.66994 0.67771 Alpha virt. eigenvalues -- 0.68561 0.70003 0.70692 0.71537 0.71957 Alpha virt. eigenvalues -- 0.74647 0.75618 0.75741 0.77074 0.80734 Alpha virt. eigenvalues -- 0.82069 0.82321 0.83255 0.84000 0.85061 Alpha virt. eigenvalues -- 0.86124 0.87073 0.87846 0.91202 0.92820 Alpha virt. eigenvalues -- 0.97135 0.98959 1.00009 1.03986 1.04934 Alpha virt. eigenvalues -- 1.09747 1.11720 1.14713 1.15088 1.17145 Alpha virt. eigenvalues -- 1.17844 1.20569 1.21847 1.22902 1.25028 Alpha virt. eigenvalues -- 1.29972 1.31681 1.32593 1.33046 1.34501 Alpha virt. eigenvalues -- 1.36068 1.37227 1.39106 1.40494 1.40786 Alpha virt. eigenvalues -- 1.42886 1.47504 1.48240 1.50372 1.53546 Alpha virt. eigenvalues -- 1.55982 1.59668 1.60816 1.63017 1.64671 Alpha virt. eigenvalues -- 1.69330 1.73682 1.75191 1.76877 1.79114 Alpha virt. eigenvalues -- 1.83041 1.84878 1.87768 1.92420 1.95085 Alpha virt. eigenvalues -- 1.98466 2.05406 2.11155 2.13298 2.15289 Alpha virt. eigenvalues -- 2.16949 2.17934 2.20716 2.25149 2.29293 Alpha virt. eigenvalues -- 2.32358 2.35014 2.37463 2.38410 2.43933 Alpha virt. eigenvalues -- 2.44037 2.46905 2.57673 2.61296 2.63047 Alpha virt. eigenvalues -- 2.63385 2.65117 2.73469 2.73802 2.75615 Alpha virt. eigenvalues -- 2.76597 2.79049 2.83829 2.84610 2.86643 Alpha virt. eigenvalues -- 2.86665 2.86874 2.90059 2.97266 3.03560 Alpha virt. eigenvalues -- 3.04078 3.07904 3.10117 3.11212 3.11859 Alpha virt. eigenvalues -- 3.14092 3.17966 3.20876 3.24829 3.25955 Alpha virt. eigenvalues -- 3.28857 3.28995 3.31996 3.32550 3.33791 Alpha virt. eigenvalues -- 3.36622 3.38999 3.40397 3.41364 3.43811 Alpha virt. eigenvalues -- 3.46561 3.51031 3.55691 3.56521 3.57715 Alpha virt. eigenvalues -- 3.59082 3.59155 3.61727 3.61764 3.65796 Alpha virt. eigenvalues -- 3.72373 3.74533 3.75726 3.76017 3.83390 Alpha virt. eigenvalues -- 3.84034 3.86986 3.91114 3.94236 3.95669 Alpha virt. eigenvalues -- 3.96695 4.04308 4.07856 4.12956 4.16140 Alpha virt. eigenvalues -- 4.24538 4.43535 4.53547 4.62506 4.79220 Alpha virt. eigenvalues -- 4.82577 5.02870 5.25925 5.49368 5.89088 Alpha virt. eigenvalues -- 6.33678 6.48575 6.75311 6.97792 7.03163 Alpha virt. eigenvalues -- 7.07638 7.43867 7.50952 9.08802 9.14648 Alpha virt. eigenvalues -- 9.26804 9.53000 9.73703 23.65480 23.98223 Alpha virt. eigenvalues -- 24.00475 24.01260 24.09743 24.12779 24.14990 Alpha virt. eigenvalues -- 50.04286 66.86187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859151 0.198005 -0.088053 0.115054 0.026976 -0.010742 2 O 0.198005 8.421216 0.502032 -0.660725 0.019857 -0.036091 3 C -0.088053 0.502032 6.242362 -0.342749 0.383446 -0.895286 4 C 0.115054 -0.660725 -0.342749 7.944967 0.030344 0.692614 5 C 0.026976 0.019857 0.383446 0.030344 6.651329 -0.460295 6 C -0.010742 -0.036091 -0.895286 0.692614 -0.460295 6.330315 7 C -0.019578 0.066713 0.200257 -0.955546 -0.202548 -0.352096 8 C -0.176371 0.060220 -0.106240 -0.913686 -0.682753 0.247721 9 H 0.004212 -0.007950 -0.123320 -0.001676 -0.009004 0.017412 10 H 0.000782 -0.000326 0.020638 -0.028162 0.050663 -0.088145 11 F 0.000065 0.000303 -0.049937 0.032865 -0.306127 0.584431 12 H 0.000187 -0.000608 0.037039 -0.097140 0.479119 -0.103548 13 H 0.000069 0.005567 -0.042961 0.423455 -0.082032 0.009951 14 H 0.406397 -0.052436 0.024993 0.011997 0.000589 -0.000219 15 H 0.414041 -0.032825 -0.048175 -0.007343 -0.000881 0.001510 16 H 0.414041 -0.032825 -0.048175 -0.007343 -0.000881 0.001510 7 8 9 10 11 12 1 C -0.019578 -0.176371 0.004212 0.000782 0.000065 0.000187 2 O 0.066713 0.060220 -0.007950 -0.000326 0.000303 -0.000608 3 C 0.200257 -0.106240 -0.123320 0.020638 -0.049937 0.037039 4 C -0.955546 -0.913686 -0.001676 -0.028162 0.032865 -0.097140 5 C -0.202548 -0.682753 -0.009004 0.050663 -0.306127 0.479119 6 C -0.352096 0.247721 0.017412 -0.088145 0.584431 -0.103548 7 C 6.858052 0.363127 -0.023746 0.467686 -0.304565 0.040175 8 C 0.363127 6.656220 0.479092 -0.081872 0.022620 -0.012978 9 H -0.023746 0.479092 0.584030 -0.006057 -0.000506 0.000110 10 H 0.467686 -0.081872 -0.006057 0.565983 0.000289 -0.000380 11 F -0.304565 0.022620 -0.000506 0.000289 9.371943 0.000574 12 H 0.040175 -0.012978 0.000110 -0.000380 0.000574 0.563263 13 H -0.013847 0.045392 -0.000403 0.000105 -0.000472 -0.006081 14 H -0.002483 -0.018536 0.000200 -0.000002 0.000000 -0.000001 15 H 0.013662 0.033615 -0.001202 0.000041 0.000001 -0.000001 16 H 0.013662 0.033615 -0.001202 0.000041 0.000001 -0.000001 13 14 15 16 1 C 0.000069 0.406397 0.414041 0.414041 2 O 0.005567 -0.052436 -0.032825 -0.032825 3 C -0.042961 0.024993 -0.048175 -0.048175 4 C 0.423455 0.011997 -0.007343 -0.007343 5 C -0.082032 0.000589 -0.000881 -0.000881 6 C 0.009951 -0.000219 0.001510 0.001510 7 C -0.013847 -0.002483 0.013662 0.013662 8 C 0.045392 -0.018536 0.033615 0.033615 9 H -0.000403 0.000200 -0.001202 -0.001202 10 H 0.000105 -0.000002 0.000041 0.000041 11 F -0.000472 0.000000 0.000001 0.000001 12 H -0.006081 -0.000001 -0.000001 -0.000001 13 H 0.565779 -0.000083 0.000105 0.000105 14 H -0.000083 0.547703 -0.027746 -0.027746 15 H 0.000105 -0.027746 0.575942 -0.051683 16 H 0.000105 -0.027746 -0.051683 0.575942 Mulliken charges: 1 1 C -0.144234 2 O -0.450126 3 C 0.334128 4 C -0.236928 5 C 0.102198 6 C 0.060958 7 C -0.148924 8 C 0.050813 9 H 0.090010 10 H 0.098717 11 F -0.351484 12 H 0.100269 13 H 0.095350 14 H 0.137371 15 H 0.130940 16 H 0.130940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255016 2 O -0.450126 3 C 0.334128 4 C -0.141578 5 C 0.202468 6 C 0.060958 7 C -0.050207 8 C 0.140824 11 F -0.351484 Electronic spatial extent (au): = 1327.0186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5350 Y= 2.0030 Z= 0.0000 Tot= 2.5235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0076 YY= -54.8598 ZZ= -54.9289 XY= 2.4331 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5912 YY= -3.2610 ZZ= -3.3301 XY= 2.4331 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4661 YYY= 24.8834 ZZZ= -0.0000 XYY= 17.4000 XXY= -0.8133 XXZ= 0.0000 XZZ= 0.2239 YZZ= -2.6844 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.4604 YYYY= -1166.1861 ZZZZ= -67.0190 XXXY= -127.9853 XXXZ= 0.0000 YYYX= -117.6362 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -240.7417 XXZZ= -88.6581 YYZZ= -205.7930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -42.9681 N-N= 4.228820425285D+02 E-N=-1.890482230105D+03 KE= 4.444558560644D+02 Symmetry A' KE= 4.248269521945D+02 Symmetry A" KE= 1.962890386991D+01 B after Tr= 0.014526 0.000000 0.048316 Rot= 0.999999 0.000000 -0.001427 0.000000 Ang= -0.16 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 F,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.41943335 B2=1.36585047 B3=1.39806876 B4=1.38532163 B5=1.38621301 B6=1.37867886 B7=1.39439612 B8=1.08061359 B9=1.08239476 B10=1.35747128 B11=1.08236614 B12=1.0825539 B13=1.08788637 B14=1.09452136 B15=1.09452136 A1=118.29618748 A2=115.72269597 A3=120.45658989 A4=118.91734663 A5=121.77670067 A6=119.68488276 A7=121.13816159 A8=120.9394976 A9=118.98912311 A10=119.83076499 A11=120.82437322 A12=105.93028901 A13=111.39393668 A14=111.39393668 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=-61.25693827 D13=61.25693827 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H7F1O1\BESSELMAN\03-A ug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H7OF 4 '-fluoroanisole\\0,1\C,0.0714112255,0.,0.1470109159\O,0.1096315505,0., 1.565929606\C,1.3292726179,0.,2.1807654879\C,1.3041280594,0.,3.5786081 144\C,2.485471583,0.,4.302171174\C,3.6908301632,0.,3.61755654\C,3.7433 018417,0.,2.2398765662\C,2.5528949478,0.,1.5121183915\H,2.5997256094,0 .,0.4325200324\H,4.7023412306,0.,1.7380580022\F,4.8493113931,0.,4.3251 224548\H,2.4810278316,0.,5.3845281944\H,0.3455407985,0.,4.0816323715\H ,-0.982356992,0.,-0.123302398\H,0.5505517081,0.8935339846,-0.265297729 7\H,0.5505517081,-0.8935339846,-0.2652977297\\Version=ES64L-G16RevC.01 \State=1-A'\HF=-446.1467972\RMSD=5.103e-09\RMSF=3.926e-05\Dipole=-0.49 81085,0.,-0.8588474\Quadrupole=-2.6344303,-2.475875,5.1103053,0.,-1.30 02158,0.\PG=CS [SG(C7H5F1O1),X(H2)]\\@ The archive entry for this job was punched. NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 21 minutes 39.9 seconds. Elapsed time: 0 days 0 hours 21 minutes 44.1 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:07:14 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-1704971/146420/Gau-2717714.chk" ----------------------- C7H7OF 4'-fluoroanisole ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0714112255,0.,0.1470109159 O,0,0.1096315505,0.,1.565929606 C,0,1.3292726179,0.,2.1807654879 C,0,1.3041280594,0.,3.5786081144 C,0,2.485471583,0.,4.302171174 C,0,3.6908301632,0.,3.61755654 C,0,3.7433018417,0.,2.2398765662 C,0,2.5528949478,0.,1.5121183915 H,0,2.5997256094,0.,0.4325200324 H,0,4.7023412306,0.,1.7380580022 F,0,4.8493113931,0.,4.3251224548 H,0,2.4810278316,0.,5.3845281944 H,0,0.3455407985,0.,4.0816323715 H,0,-0.982356992,0.,-0.123302398 H,0,0.5505517081,0.8935339846,-0.2652977297 H,0,0.5505517081,-0.8935339846,-0.2652977297 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4194 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3659 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3981 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3853 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0826 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3862 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0824 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3787 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.3575 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3952 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 105.9303 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.3939 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.3939 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 109.295 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 109.295 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 109.446 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2962 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.7227 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.5924 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.6849 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.4566 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 118.719 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 120.8244 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 118.9173 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 121.2519 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 119.8308 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.7767 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 118.9891 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 119.2342 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.2585 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.802 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.9395 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.906 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.1382 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 118.9558 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,3) -61.2569 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 61.2569 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071411 -0.000000 0.147011 2 8 0 0.109632 -0.000000 1.565930 3 6 0 1.329273 -0.000000 2.180765 4 6 0 1.304128 -0.000000 3.578608 5 6 0 2.485472 -0.000000 4.302171 6 6 0 3.690830 0.000000 3.617557 7 6 0 3.743302 0.000000 2.239877 8 6 0 2.552895 0.000000 1.512118 9 1 0 2.599726 0.000000 0.432520 10 1 0 4.702341 0.000000 1.738058 11 9 0 4.849311 0.000000 4.325122 12 1 0 2.481028 -0.000000 5.384528 13 1 0 0.345541 -0.000000 4.081632 14 1 0 -0.982357 -0.000000 -0.123302 15 1 0 0.550552 0.893534 -0.265298 16 1 0 0.550552 -0.893534 -0.265298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419433 0.000000 3 C 2.391312 1.365850 0.000000 4 C 3.646293 2.340448 1.398069 0.000000 5 C 4.805522 3.623760 2.416021 1.385322 0.000000 6 C 5.014467 4.127246 2.764294 2.387020 1.386213 7 C 4.226449 3.695641 2.414753 2.782404 2.415615 8 C 2.832186 2.443856 1.394396 2.414498 2.790867 9 H 2.544384 2.735907 2.161114 3.402417 3.871337 10 H 4.896626 4.595934 3.401997 3.864645 3.389570 11 F 6.347042 5.484315 4.121764 3.622928 2.363951 12 H 5.765227 4.495021 3.404502 2.155560 1.082366 13 H 3.944159 2.526740 2.140332 1.082554 2.151265 14 H 1.087886 2.011453 3.263795 4.351110 5.622335 15 H 1.094521 2.084756 2.718094 4.017697 5.040247 16 H 1.094521 2.084756 2.718094 4.017697 5.040247 6 7 8 9 10 6 C 0.000000 7 C 1.378679 0.000000 8 C 2.393275 1.395242 0.000000 9 H 3.366744 2.138762 1.080614 0.000000 10 H 2.134401 1.082395 2.161289 2.474959 0.000000 11 F 1.357471 2.360404 3.631325 4.495886 2.591236 12 H 2.141451 3.388535 3.873077 4.953431 4.269775 13 H 3.377325 3.864821 3.387450 4.289216 4.947126 14 H 5.986042 5.283604 3.895203 3.624949 5.981677 15 H 5.073097 4.155473 2.822586 2.341894 4.695657 16 H 5.073097 4.155473 2.822586 2.341894 4.695657 11 12 13 14 15 11 F 0.000000 12 H 2.594438 0.000000 13 H 4.510348 2.501568 0.000000 14 H 7.334633 6.506246 4.409625 0.000000 15 H 6.352141 6.037025 4.442548 1.779993 0.000000 16 H 6.352141 6.037025 4.442548 1.779993 1.787068 16 16 H 0.000000 Stoichiometry C7H7FO Framework group CS[SG(C7H5FO),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400186 2.890824 -0.000000 2 8 0 0.103127 2.314258 -0.000000 3 6 0 -0.000000 0.952306 -0.000000 4 6 0 -1.301747 0.442353 0.000000 5 6 0 -1.519988 -0.925670 0.000000 6 6 0 -0.427361 -1.778753 0.000000 7 6 0 0.866172 -1.301752 -0.000000 8 6 0 1.084834 0.076249 -0.000000 9 1 0 2.100670 0.444764 -0.000000 10 1 0 1.695867 -1.996866 -0.000000 11 9 0 -0.639535 -3.119541 0.000000 12 1 0 -2.522206 -1.334419 0.000000 13 1 0 -2.132384 1.136589 0.000000 14 1 0 1.248109 3.968029 -0.000000 15 1 0 1.964085 2.605182 0.893534 16 1 0 1.964085 2.605182 -0.893534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9253018 0.9688062 0.8137605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 285 basis functions, 434 primitive gaussians, 303 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.8820425285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 285 RedAO= T EigKep= 2.30D-06 NBF= 202 83 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 202 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146420/Gau-2717714.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') (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") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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) = -446.146797194 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 285 NBasis= 285 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 285 NOA= 33 NOB= 33 NVA= 252 NVB= 252 **** Warning!!: The largest alpha MO coefficient is 0.20360362D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 1.73D-14 2.08D-09 XBig12= 1.21D+02 6.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.73D-14 2.08D-09 XBig12= 3.66D+01 1.40D+00. 48 vectors produced by pass 2 Test12= 1.73D-14 2.08D-09 XBig12= 3.37D-01 7.86D-02. 48 vectors produced by pass 3 Test12= 1.73D-14 2.08D-09 XBig12= 1.01D-03 4.18D-03. 48 vectors produced by pass 4 Test12= 1.73D-14 2.08D-09 XBig12= 2.65D-06 2.63D-04. 41 vectors produced by pass 5 Test12= 1.73D-14 2.08D-09 XBig12= 4.54D-09 7.79D-06. 18 vectors produced by pass 6 Test12= 1.73D-14 2.08D-09 XBig12= 5.44D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 1.73D-14 2.08D-09 XBig12= 5.34D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 302 with 48 vectors. Isotropic polarizability for W= 0.000000 86.11 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') (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") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -24.68625 -19.16309 -10.25467 -10.24207 -10.23197 Alpha occ. eigenvalues -- -10.18728 -10.18669 -10.18667 -10.18337 -1.22269 Alpha occ. eigenvalues -- -1.07739 -0.87127 -0.77280 -0.76421 -0.70719 Alpha occ. eigenvalues -- -0.63803 -0.60953 -0.55733 -0.53353 -0.51617 Alpha occ. eigenvalues -- -0.48112 -0.46700 -0.46551 -0.44965 -0.44026 Alpha occ. eigenvalues -- -0.42336 -0.40443 -0.38778 -0.36839 -0.34353 Alpha occ. eigenvalues -- -0.32836 -0.27217 -0.22978 Alpha virt. eigenvalues -- -0.02866 -0.00298 -0.00230 0.01678 0.01936 Alpha virt. eigenvalues -- 0.03131 0.03563 0.04155 0.04740 0.06653 Alpha virt. eigenvalues -- 0.07355 0.07778 0.08342 0.08727 0.10286 Alpha virt. eigenvalues -- 0.11350 0.12257 0.12488 0.13216 0.14010 Alpha virt. eigenvalues -- 0.14118 0.14685 0.14968 0.15813 0.16914 Alpha virt. eigenvalues -- 0.17070 0.17718 0.19095 0.19196 0.20193 Alpha virt. eigenvalues -- 0.20753 0.20857 0.21433 0.22082 0.22520 Alpha virt. eigenvalues -- 0.23409 0.24027 0.24884 0.25891 0.25936 Alpha virt. eigenvalues -- 0.26811 0.27655 0.30205 0.32602 0.33298 Alpha virt. eigenvalues -- 0.33326 0.33595 0.34823 0.36262 0.37339 Alpha virt. eigenvalues -- 0.38138 0.40297 0.41573 0.43813 0.46742 Alpha virt. eigenvalues -- 0.47878 0.48861 0.49874 0.51208 0.52262 Alpha virt. eigenvalues -- 0.52324 0.52366 0.55048 0.55793 0.57374 Alpha virt. eigenvalues -- 0.57572 0.57999 0.59232 0.60804 0.61186 Alpha virt. eigenvalues -- 0.61334 0.63614 0.64441 0.66994 0.67771 Alpha virt. eigenvalues -- 0.68561 0.70003 0.70692 0.71537 0.71957 Alpha virt. eigenvalues -- 0.74647 0.75618 0.75741 0.77074 0.80734 Alpha virt. eigenvalues -- 0.82069 0.82321 0.83255 0.84000 0.85061 Alpha virt. eigenvalues -- 0.86124 0.87073 0.87846 0.91202 0.92820 Alpha virt. eigenvalues -- 0.97135 0.98959 1.00009 1.03986 1.04934 Alpha virt. eigenvalues -- 1.09747 1.11720 1.14713 1.15088 1.17145 Alpha virt. eigenvalues -- 1.17844 1.20569 1.21847 1.22902 1.25028 Alpha virt. eigenvalues -- 1.29972 1.31681 1.32593 1.33046 1.34501 Alpha virt. eigenvalues -- 1.36068 1.37227 1.39106 1.40494 1.40786 Alpha virt. eigenvalues -- 1.42886 1.47504 1.48240 1.50372 1.53546 Alpha virt. eigenvalues -- 1.55982 1.59668 1.60816 1.63017 1.64671 Alpha virt. eigenvalues -- 1.69330 1.73682 1.75191 1.76877 1.79114 Alpha virt. eigenvalues -- 1.83041 1.84878 1.87768 1.92420 1.95085 Alpha virt. eigenvalues -- 1.98466 2.05406 2.11155 2.13298 2.15289 Alpha virt. eigenvalues -- 2.16949 2.17934 2.20716 2.25149 2.29293 Alpha virt. eigenvalues -- 2.32358 2.35014 2.37463 2.38410 2.43933 Alpha virt. eigenvalues -- 2.44037 2.46905 2.57673 2.61296 2.63047 Alpha virt. eigenvalues -- 2.63385 2.65117 2.73469 2.73802 2.75615 Alpha virt. eigenvalues -- 2.76597 2.79049 2.83829 2.84610 2.86643 Alpha virt. eigenvalues -- 2.86665 2.86874 2.90059 2.97266 3.03560 Alpha virt. eigenvalues -- 3.04078 3.07904 3.10117 3.11212 3.11859 Alpha virt. eigenvalues -- 3.14092 3.17966 3.20876 3.24829 3.25955 Alpha virt. eigenvalues -- 3.28857 3.28995 3.31996 3.32550 3.33791 Alpha virt. eigenvalues -- 3.36622 3.38999 3.40397 3.41364 3.43811 Alpha virt. eigenvalues -- 3.46561 3.51031 3.55691 3.56521 3.57715 Alpha virt. eigenvalues -- 3.59082 3.59155 3.61727 3.61764 3.65796 Alpha virt. eigenvalues -- 3.72373 3.74533 3.75726 3.76017 3.83390 Alpha virt. eigenvalues -- 3.84034 3.86986 3.91114 3.94236 3.95669 Alpha virt. eigenvalues -- 3.96695 4.04308 4.07856 4.12956 4.16140 Alpha virt. eigenvalues -- 4.24538 4.43535 4.53547 4.62506 4.79220 Alpha virt. eigenvalues -- 4.82577 5.02870 5.25925 5.49368 5.89088 Alpha virt. eigenvalues -- 6.33678 6.48575 6.75311 6.97792 7.03163 Alpha virt. eigenvalues -- 7.07638 7.43867 7.50952 9.08802 9.14648 Alpha virt. eigenvalues -- 9.26804 9.53000 9.73703 23.65480 23.98223 Alpha virt. eigenvalues -- 24.00475 24.01260 24.09743 24.12779 24.14990 Alpha virt. eigenvalues -- 50.04286 66.86187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859151 0.198005 -0.088053 0.115054 0.026976 -0.010742 2 O 0.198005 8.421216 0.502032 -0.660725 0.019857 -0.036091 3 C -0.088053 0.502032 6.242363 -0.342749 0.383445 -0.895286 4 C 0.115054 -0.660725 -0.342749 7.944968 0.030344 0.692614 5 C 0.026976 0.019857 0.383445 0.030344 6.651329 -0.460295 6 C -0.010742 -0.036091 -0.895286 0.692614 -0.460295 6.330314 7 C -0.019578 0.066713 0.200257 -0.955546 -0.202548 -0.352096 8 C -0.176371 0.060220 -0.106240 -0.913686 -0.682753 0.247721 9 H 0.004212 -0.007950 -0.123320 -0.001676 -0.009004 0.017412 10 H 0.000782 -0.000326 0.020638 -0.028162 0.050663 -0.088145 11 F 0.000065 0.000303 -0.049937 0.032865 -0.306127 0.584431 12 H 0.000187 -0.000608 0.037039 -0.097140 0.479119 -0.103548 13 H 0.000069 0.005567 -0.042961 0.423455 -0.082032 0.009951 14 H 0.406397 -0.052436 0.024993 0.011997 0.000589 -0.000219 15 H 0.414041 -0.032825 -0.048175 -0.007343 -0.000881 0.001510 16 H 0.414041 -0.032825 -0.048175 -0.007343 -0.000881 0.001510 7 8 9 10 11 12 1 C -0.019578 -0.176371 0.004212 0.000782 0.000065 0.000187 2 O 0.066713 0.060220 -0.007950 -0.000326 0.000303 -0.000608 3 C 0.200257 -0.106240 -0.123320 0.020638 -0.049937 0.037039 4 C -0.955546 -0.913686 -0.001676 -0.028162 0.032865 -0.097140 5 C -0.202548 -0.682753 -0.009004 0.050663 -0.306127 0.479119 6 C -0.352096 0.247721 0.017412 -0.088145 0.584431 -0.103548 7 C 6.858050 0.363127 -0.023746 0.467686 -0.304565 0.040175 8 C 0.363127 6.656220 0.479092 -0.081872 0.022620 -0.012978 9 H -0.023746 0.479092 0.584030 -0.006057 -0.000506 0.000110 10 H 0.467686 -0.081872 -0.006057 0.565983 0.000289 -0.000380 11 F -0.304565 0.022620 -0.000506 0.000289 9.371944 0.000574 12 H 0.040175 -0.012978 0.000110 -0.000380 0.000574 0.563263 13 H -0.013847 0.045392 -0.000403 0.000105 -0.000472 -0.006081 14 H -0.002483 -0.018536 0.000200 -0.000002 0.000000 -0.000001 15 H 0.013662 0.033615 -0.001202 0.000041 0.000001 -0.000001 16 H 0.013662 0.033615 -0.001202 0.000041 0.000001 -0.000001 13 14 15 16 1 C 0.000069 0.406397 0.414041 0.414041 2 O 0.005567 -0.052436 -0.032825 -0.032825 3 C -0.042961 0.024993 -0.048175 -0.048175 4 C 0.423455 0.011997 -0.007343 -0.007343 5 C -0.082032 0.000589 -0.000881 -0.000881 6 C 0.009951 -0.000219 0.001510 0.001510 7 C -0.013847 -0.002483 0.013662 0.013662 8 C 0.045392 -0.018536 0.033615 0.033615 9 H -0.000403 0.000200 -0.001202 -0.001202 10 H 0.000105 -0.000002 0.000041 0.000041 11 F -0.000472 0.000000 0.000001 0.000001 12 H -0.006081 -0.000001 -0.000001 -0.000001 13 H 0.565779 -0.000083 0.000105 0.000105 14 H -0.000083 0.547703 -0.027746 -0.027746 15 H 0.000105 -0.027746 0.575942 -0.051683 16 H 0.000105 -0.027746 -0.051683 0.575942 Mulliken charges: 1 1 C -0.144235 2 O -0.450126 3 C 0.334127 4 C -0.236929 5 C 0.102199 6 C 0.060959 7 C -0.148923 8 C 0.050814 9 H 0.090010 10 H 0.098717 11 F -0.351484 12 H 0.100269 13 H 0.095350 14 H 0.137371 15 H 0.130940 16 H 0.130940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255016 2 O -0.450126 3 C 0.334127 4 C -0.141578 5 C 0.202468 6 C 0.060959 7 C -0.050206 8 C 0.140824 11 F -0.351484 APT charges: 1 1 C 0.508041 2 O -0.859559 3 C 0.537381 4 C -0.095565 5 C -0.028626 6 C 0.501769 7 C -0.038894 8 C -0.119407 9 H 0.056944 10 H 0.061552 11 F -0.582156 12 H 0.063856 13 H 0.060510 14 H 0.002601 15 H -0.034224 16 H -0.034224 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.442194 2 O -0.859559 3 C 0.537381 4 C -0.035055 5 C 0.035230 6 C 0.501769 7 C 0.022658 8 C -0.062463 11 F -0.582156 Electronic spatial extent (au): = 1327.0186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5350 Y= 2.0030 Z= 0.0000 Tot= 2.5235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0076 YY= -54.8599 ZZ= -54.9289 XY= 2.4331 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5912 YY= -3.2610 ZZ= -3.3301 XY= 2.4331 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4660 YYY= 24.8834 ZZZ= 0.0000 XYY= 17.4000 XXY= -0.8133 XXZ= 0.0000 XZZ= 0.2239 YZZ= -2.6844 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.4604 YYYY= -1166.1861 ZZZZ= -67.0190 XXXY= -127.9853 XXXZ= -0.0000 YYYX= -117.6362 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -240.7417 XXZZ= -88.6581 YYZZ= -205.7930 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -42.9681 N-N= 4.228820425285D+02 E-N=-1.890482232765D+03 KE= 4.444558582368D+02 Symmetry A' KE= 4.248269536641D+02 Symmetry A" KE= 1.962890457276D+01 Exact polarizability: 94.042 8.484 110.461 0.000 -0.000 53.827 Approx polarizability: 152.785 3.656 166.150 -0.000 0.000 82.073 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 --- -5.4779 -2.3502 -0.0010 -0.0006 0.0004 2.5686 Low frequencies --- 79.7923 156.6770 233.4937 Diagonal vibrational polarizability: 2.8297710 14.2671768 17.0104107 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 -- 79.7920 156.6769 233.4937 Red. masses -- 3.3809 4.6556 3.6226 Frc consts -- 0.0127 0.0673 0.1164 IR Inten -- 2.0184 3.0408 1.8744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.29 0.00 -0.00 -0.03 -0.16 0.29 -0.00 2 8 0.00 -0.00 -0.15 -0.00 0.00 0.32 -0.00 -0.04 0.00 3 6 0.00 -0.00 -0.12 -0.00 0.00 -0.03 0.14 -0.05 0.00 4 6 0.00 0.00 -0.03 -0.00 0.00 -0.19 0.13 -0.01 -0.00 5 6 0.00 0.00 0.05 -0.00 0.00 -0.19 0.05 0.02 -0.00 6 6 -0.00 -0.00 0.02 0.00 0.00 -0.04 -0.00 -0.04 -0.00 7 6 -0.00 -0.00 -0.12 -0.00 0.00 -0.12 0.03 -0.11 -0.00 8 6 0.00 -0.00 -0.19 -0.00 0.00 -0.12 0.11 -0.09 -0.00 9 1 0.00 -0.00 -0.29 -0.00 0.00 -0.12 0.13 -0.13 0.00 10 1 -0.00 -0.00 -0.16 0.00 0.00 -0.09 -0.01 -0.15 -0.00 11 9 -0.00 -0.00 0.14 0.00 -0.00 0.24 -0.17 -0.02 0.00 12 1 -0.00 0.00 0.15 -0.00 -0.00 -0.23 0.03 0.07 -0.00 13 1 0.00 0.00 0.02 -0.00 -0.00 -0.22 0.17 0.04 -0.00 14 1 -0.00 0.00 0.44 0.00 -0.00 0.29 -0.46 0.25 -0.00 15 1 -0.24 -0.16 0.39 0.35 -0.21 -0.32 -0.08 0.45 0.00 16 1 0.24 0.16 0.39 -0.35 0.21 -0.32 -0.08 0.45 -0.00 4 5 6 A" A" A' Frequencies -- 243.9700 374.2015 380.3712 Red. masses -- 1.1645 6.4158 6.2554 Frc consts -- 0.0408 0.5293 0.5332 IR Inten -- 0.5510 0.1315 1.8860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.03 0.14 0.26 -0.00 2 8 -0.00 -0.00 -0.05 0.00 0.00 0.20 0.18 0.07 -0.00 3 6 0.00 -0.00 -0.02 -0.00 0.00 -0.26 -0.00 0.06 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.27 -0.03 0.03 0.00 5 6 0.00 0.00 0.03 -0.00 -0.00 0.25 -0.17 -0.02 -0.00 6 6 -0.00 -0.00 0.04 -0.00 -0.00 0.32 -0.20 -0.10 -0.00 7 6 0.00 -0.00 0.07 -0.00 -0.00 0.19 -0.24 -0.03 -0.00 8 6 0.00 -0.00 0.02 -0.00 -0.00 -0.21 -0.12 -0.07 0.00 9 1 0.00 -0.00 -0.02 -0.00 -0.00 -0.28 -0.07 -0.17 0.00 10 1 -0.00 -0.00 0.08 -0.00 -0.00 0.17 -0.28 -0.07 -0.00 11 9 -0.00 -0.00 -0.05 0.00 -0.00 -0.18 0.26 -0.20 0.00 12 1 0.00 0.00 0.02 -0.00 0.00 0.30 -0.25 0.15 -0.00 13 1 0.00 0.00 -0.01 -0.00 -0.00 -0.40 -0.03 0.03 0.00 14 1 -0.00 0.00 0.59 -0.00 0.00 -0.26 -0.07 0.24 0.00 15 1 0.18 -0.46 -0.27 0.01 0.23 0.09 0.19 0.37 0.00 16 1 -0.18 0.46 -0.27 -0.01 -0.23 0.09 0.19 0.37 -0.00 7 8 9 A' A" A" Frequencies -- 432.5195 434.9603 520.8861 Red. masses -- 6.3659 3.0935 2.2381 Frc consts -- 0.7017 0.3448 0.3578 IR Inten -- 3.1032 0.0002 19.3030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 2 8 -0.04 -0.23 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.05 3 6 0.12 -0.18 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.22 4 6 0.05 0.06 -0.00 0.00 -0.00 -0.20 -0.00 -0.00 -0.02 5 6 -0.20 0.14 0.00 0.00 -0.00 0.20 -0.00 -0.00 -0.06 6 6 -0.14 0.21 0.00 0.00 -0.00 -0.01 0.00 0.00 0.22 7 6 -0.09 -0.01 -0.00 -0.00 -0.00 -0.23 0.00 0.00 -0.06 8 6 0.17 -0.11 0.00 -0.00 0.00 0.23 -0.00 -0.00 -0.02 9 1 0.18 -0.15 0.00 -0.00 0.00 0.47 -0.00 0.00 -0.44 10 1 -0.30 -0.26 -0.00 0.00 0.00 -0.47 0.00 0.00 -0.49 11 9 0.23 0.20 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.03 12 1 -0.23 0.21 0.00 0.00 -0.00 0.43 0.00 -0.00 -0.50 13 1 0.25 0.31 -0.00 -0.00 -0.00 -0.42 -0.00 -0.00 -0.44 14 1 -0.27 -0.13 -0.00 0.00 0.00 0.07 -0.00 0.00 0.00 15 1 -0.12 -0.05 -0.00 0.02 -0.05 -0.03 -0.03 -0.02 0.01 16 1 -0.12 -0.05 0.00 -0.02 0.05 -0.03 0.03 0.02 0.01 10 11 12 A' A' A" Frequencies -- 531.7674 650.2351 712.7149 Red. masses -- 4.4411 7.0779 3.4775 Frc consts -- 0.7399 1.7632 1.0408 IR Inten -- 0.1416 0.2178 0.0177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.00 -0.08 -0.03 0.00 -0.00 -0.00 -0.00 2 8 -0.20 0.18 -0.00 -0.04 0.01 -0.00 0.00 -0.00 -0.03 3 6 0.15 0.13 0.00 -0.09 0.03 0.00 0.00 0.00 0.28 4 6 0.23 0.05 0.00 -0.12 0.35 -0.00 0.00 0.00 -0.13 5 6 0.02 0.07 -0.00 0.23 0.30 0.00 0.00 0.00 0.15 6 6 -0.09 -0.09 0.00 0.09 -0.03 -0.00 -0.00 -0.00 -0.26 7 6 -0.11 0.01 -0.00 0.12 -0.31 -0.00 -0.00 0.00 0.13 8 6 0.11 0.02 -0.00 -0.23 -0.25 0.00 0.00 0.00 -0.13 9 1 0.20 -0.22 -0.00 -0.26 -0.17 0.00 0.00 0.00 -0.47 10 1 -0.13 -0.02 -0.00 0.17 -0.25 0.00 0.00 0.00 0.40 11 9 0.02 -0.16 -0.00 0.09 -0.05 -0.00 -0.00 -0.00 0.02 12 1 -0.09 0.34 -0.00 0.24 0.27 0.00 -0.00 0.00 0.34 13 1 0.28 0.10 -0.00 -0.16 0.30 -0.00 0.00 0.00 -0.53 14 1 0.31 -0.07 -0.00 -0.04 -0.02 0.00 -0.00 -0.00 -0.00 15 1 -0.19 -0.35 -0.01 -0.09 -0.05 -0.00 -0.02 -0.01 0.00 16 1 -0.19 -0.35 0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 13 14 15 A' A" A" Frequencies -- 730.9466 802.5999 844.6745 Red. masses -- 5.4648 1.2588 1.7435 Frc consts -- 1.7203 0.4778 0.7329 IR Inten -- 60.7655 3.1550 67.8392 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.09 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 -0.12 0.27 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 3 6 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.14 4 6 0.02 -0.17 -0.00 0.00 -0.00 0.06 0.00 -0.00 -0.11 5 6 -0.06 -0.15 0.00 0.00 -0.00 0.06 0.00 -0.00 -0.10 6 6 -0.00 0.05 -0.00 -0.00 0.00 0.02 -0.00 -0.00 0.11 7 6 0.02 -0.24 0.00 -0.00 0.00 -0.08 -0.00 0.00 -0.05 8 6 -0.02 -0.22 -0.00 -0.00 0.00 -0.09 -0.00 -0.00 -0.09 9 1 0.03 -0.34 -0.00 -0.00 0.00 0.62 -0.00 -0.00 0.42 10 1 -0.13 -0.41 0.00 0.00 0.00 0.51 -0.00 0.00 0.27 11 9 0.05 0.25 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 12 1 -0.00 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 0.59 13 1 -0.04 -0.24 -0.00 0.00 -0.00 -0.39 0.00 -0.00 0.58 14 1 0.43 0.14 0.00 0.00 -0.00 0.03 -0.00 -0.00 0.02 15 1 0.00 -0.11 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 16 1 0.00 -0.11 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 16 17 18 A' A" A" Frequencies -- 852.3274 926.3450 953.1006 Red. masses -- 6.4422 1.3684 1.3376 Frc consts -- 2.7574 0.6918 0.7159 IR Inten -- 6.6499 1.0827 0.0156 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.07 0.11 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 -0.01 -0.09 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.02 4 6 -0.30 0.13 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.12 5 6 -0.29 0.02 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.12 6 6 0.02 0.08 0.00 -0.00 -0.00 0.05 -0.00 -0.00 -0.02 7 6 0.28 -0.08 -0.00 -0.00 -0.00 -0.13 0.00 -0.00 -0.03 8 6 0.34 0.03 -0.00 -0.00 -0.00 0.11 0.00 -0.00 0.03 9 1 0.28 0.24 0.00 -0.00 -0.00 -0.59 0.00 -0.00 -0.16 10 1 0.12 -0.29 0.00 -0.00 -0.00 0.75 -0.00 -0.00 0.17 11 9 -0.03 -0.19 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.20 -0.21 0.00 0.00 -0.00 0.19 0.00 -0.00 -0.68 13 1 -0.13 0.35 0.00 -0.00 -0.00 -0.12 0.00 0.00 0.68 14 1 0.26 0.08 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 15 1 0.02 -0.05 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.02 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 20 21 A' A' A' Frequencies -- 1024.8571 1059.4247 1119.5109 Red. masses -- 2.4396 7.2406 1.2660 Frc consts -- 1.5097 4.7881 0.9348 IR Inten -- 1.1247 60.5345 13.1211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.42 -0.18 -0.00 0.00 -0.02 -0.00 2 8 0.01 -0.00 -0.00 0.39 0.15 0.00 0.01 -0.00 0.00 3 6 0.00 0.01 0.00 0.07 0.25 -0.00 -0.03 0.03 0.00 4 6 -0.17 0.05 0.00 -0.04 0.02 -0.00 0.01 -0.07 -0.00 5 6 0.19 -0.01 0.00 -0.15 -0.13 -0.00 0.02 0.06 -0.00 6 6 -0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.02 0.00 0.00 7 6 -0.18 0.05 -0.00 0.08 -0.09 0.00 0.03 -0.07 0.00 8 6 0.17 -0.01 -0.00 0.00 -0.00 -0.00 0.04 0.07 0.00 9 1 0.29 -0.32 -0.00 0.07 -0.16 0.00 -0.07 0.38 0.00 10 1 -0.42 -0.23 -0.00 0.09 -0.09 0.00 -0.24 -0.40 0.00 11 9 0.00 0.01 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 12 1 0.32 -0.34 0.00 -0.08 -0.33 0.00 -0.16 0.53 -0.00 13 1 -0.41 -0.25 -0.00 -0.20 -0.14 -0.00 -0.29 -0.45 0.00 14 1 0.01 0.01 -0.00 -0.26 -0.15 -0.00 -0.09 -0.03 0.00 15 1 -0.02 -0.02 -0.00 -0.28 -0.11 -0.03 0.02 0.05 0.01 16 1 -0.02 -0.02 0.00 -0.28 -0.11 0.03 0.02 0.05 -0.01 22 23 24 A" A' A' Frequencies -- 1171.1625 1172.5779 1204.0360 Red. masses -- 1.2726 1.1724 1.4371 Frc consts -- 1.0284 0.9497 1.2275 IR Inten -- 0.9524 2.4524 15.3466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.14 -0.00 0.02 -0.00 -0.08 0.12 -0.00 2 8 0.00 -0.00 -0.06 -0.00 -0.01 0.00 0.06 -0.02 0.00 3 6 0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 -0.09 0.00 4 6 -0.00 -0.00 0.00 -0.05 -0.01 -0.00 -0.02 -0.02 -0.00 5 6 -0.00 0.00 0.00 -0.02 0.03 -0.00 0.02 0.02 0.00 6 6 -0.00 -0.00 0.00 -0.01 -0.06 -0.00 0.01 -0.02 -0.00 7 6 0.00 0.00 -0.00 0.02 0.03 0.00 -0.03 0.01 -0.00 8 6 0.00 -0.00 0.00 0.04 -0.05 -0.00 -0.02 0.02 -0.00 9 1 0.00 -0.00 -0.02 0.17 -0.41 0.00 -0.12 0.27 0.00 10 1 0.00 0.00 0.00 0.38 0.47 -0.00 -0.05 -0.02 -0.00 11 9 0.00 0.00 -0.00 0.00 0.03 0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 -0.20 0.45 0.00 -0.00 0.08 0.00 13 1 -0.00 -0.00 -0.01 -0.29 -0.30 0.00 0.02 0.03 0.00 14 1 0.00 0.00 -0.28 0.07 0.03 0.00 0.69 0.23 0.00 15 1 0.61 0.21 -0.18 -0.02 -0.05 -0.01 -0.18 -0.36 -0.09 16 1 -0.61 -0.21 -0.18 -0.02 -0.05 0.01 -0.18 -0.36 0.09 25 26 27 A' A' A' Frequencies -- 1233.4664 1272.7315 1322.5976 Red. masses -- 3.2689 6.6605 1.3143 Frc consts -- 2.9303 6.3567 1.3545 IR Inten -- 225.2633 108.6963 0.6009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.00 0.12 0.12 -0.00 0.01 -0.01 0.00 2 8 -0.01 -0.07 0.00 -0.10 -0.28 0.00 -0.02 0.00 -0.00 3 6 0.03 0.09 0.00 0.20 0.37 0.00 0.09 -0.02 -0.00 4 6 0.07 -0.08 0.00 -0.06 0.05 0.00 0.03 0.03 -0.00 5 6 -0.03 0.06 0.00 -0.15 -0.02 0.00 -0.01 0.05 -0.00 6 6 0.05 0.34 -0.00 0.11 -0.18 0.00 -0.10 0.00 0.00 7 6 0.05 0.06 -0.00 -0.02 -0.21 -0.00 -0.02 -0.05 0.00 8 6 -0.10 -0.07 -0.00 -0.06 0.23 -0.00 0.02 -0.02 0.00 9 1 0.06 -0.51 0.00 0.11 -0.19 0.00 -0.17 0.50 -0.00 10 1 -0.11 -0.12 -0.00 -0.03 -0.26 -0.00 0.31 0.35 0.00 11 9 -0.02 -0.14 0.00 0.01 0.08 0.00 0.01 0.00 0.00 12 1 0.10 -0.25 0.00 -0.04 -0.35 0.00 0.19 -0.45 -0.00 13 1 -0.29 -0.53 0.00 -0.07 0.07 0.00 -0.30 -0.37 -0.00 14 1 0.13 0.07 0.00 0.04 0.09 0.00 -0.00 -0.02 -0.00 15 1 -0.07 -0.15 -0.02 -0.14 -0.34 -0.01 0.01 0.04 0.02 16 1 -0.07 -0.15 0.02 -0.14 -0.34 0.01 0.01 0.04 -0.02 28 29 30 A' A' A' Frequencies -- 1333.4765 1449.3685 1475.6276 Red. masses -- 8.3078 3.2847 1.1790 Frc consts -- 8.7038 4.0654 1.5126 IR Inten -- 24.7285 1.8109 12.6450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.00 0.01 -0.03 -0.00 -0.09 -0.04 0.00 2 8 0.00 0.17 -0.00 -0.05 -0.00 -0.00 -0.02 -0.03 0.00 3 6 0.36 -0.22 -0.00 0.18 -0.01 -0.00 -0.01 0.01 0.00 4 6 -0.22 -0.22 -0.00 -0.00 0.20 -0.00 0.02 0.02 -0.00 5 6 -0.10 0.26 -0.00 -0.07 -0.17 -0.00 -0.02 0.01 -0.00 6 6 0.38 0.03 0.00 0.14 -0.05 0.00 -0.01 -0.02 -0.00 7 6 -0.23 -0.10 0.00 0.01 0.19 0.00 0.02 -0.01 -0.00 8 6 -0.16 0.16 0.00 -0.07 -0.17 0.00 -0.01 0.04 -0.00 9 1 -0.06 -0.17 0.00 -0.28 0.35 -0.00 0.06 -0.16 0.00 10 1 -0.03 0.18 0.00 -0.38 -0.25 0.00 -0.02 -0.06 -0.00 11 9 -0.01 -0.03 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 12 1 -0.02 0.06 -0.00 -0.26 0.25 -0.00 0.01 -0.07 0.00 13 1 0.04 0.09 -0.00 -0.39 -0.24 -0.00 -0.05 -0.06 0.00 14 1 -0.25 -0.13 -0.00 0.08 -0.02 0.00 0.58 0.06 -0.00 15 1 0.12 0.28 0.05 -0.02 0.12 0.07 0.41 0.32 -0.18 16 1 0.12 0.28 -0.05 -0.02 0.12 -0.07 0.41 0.32 0.18 31 32 33 A" A' A' Frequencies -- 1493.9411 1504.9217 1541.8266 Red. masses -- 1.0459 1.0572 2.4823 Frc consts -- 1.3753 1.4107 3.4767 IR Inten -- 9.0004 33.9729 255.1367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 -0.03 0.04 -0.00 -0.03 -0.01 -0.00 2 8 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.02 -0.04 -0.00 3 6 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.05 0.17 -0.00 4 6 0.00 -0.00 0.00 0.01 0.01 0.00 -0.12 -0.07 0.00 5 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.09 -0.12 -0.00 6 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.02 0.16 -0.00 7 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.11 -0.07 0.00 8 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.07 -0.10 0.00 9 1 0.00 -0.00 -0.02 -0.02 0.03 -0.00 -0.13 0.46 -0.00 10 1 0.00 -0.00 0.00 -0.02 -0.02 0.00 0.21 0.34 0.00 11 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 12 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.11 0.42 -0.00 13 1 0.00 -0.00 -0.00 -0.04 -0.03 -0.00 0.23 0.37 -0.00 14 1 0.00 0.00 0.72 -0.40 -0.03 0.00 0.13 0.01 0.00 15 1 0.09 0.48 0.07 0.40 -0.35 -0.37 0.17 0.07 -0.09 16 1 -0.09 -0.48 0.07 0.40 -0.35 0.37 0.17 0.07 0.09 34 35 36 A' A' A' Frequencies -- 1633.4060 1650.8686 3003.3983 Red. masses -- 6.8261 6.1602 1.0346 Frc consts -- 10.7303 9.8916 5.4988 IR Inten -- 5.0951 1.4529 50.0806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.02 -0.00 -0.05 0.01 0.00 2 8 0.02 -0.03 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 3 6 -0.32 0.14 -0.00 -0.15 -0.17 0.00 0.00 0.00 -0.00 4 6 0.16 -0.05 -0.00 0.19 0.29 -0.00 -0.00 -0.00 0.00 5 6 -0.21 0.24 -0.00 -0.03 -0.25 0.00 -0.00 -0.00 0.00 6 6 0.35 -0.12 -0.00 0.17 0.18 0.00 -0.00 0.00 0.00 7 6 -0.19 0.04 0.00 -0.22 -0.27 -0.00 0.00 -0.00 0.00 8 6 0.20 -0.24 0.00 0.04 0.22 -0.00 0.00 0.00 -0.00 9 1 -0.05 0.47 0.00 0.19 -0.16 0.00 -0.02 -0.01 -0.00 10 1 -0.08 0.21 0.00 0.26 0.33 -0.00 0.00 -0.00 -0.00 11 9 -0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 12 1 0.01 -0.38 -0.00 -0.23 0.21 0.00 0.00 0.00 0.00 13 1 0.08 -0.17 -0.00 -0.30 -0.29 0.00 -0.00 0.00 0.00 14 1 0.10 0.03 -0.00 -0.05 0.01 -0.00 -0.05 0.29 0.00 15 1 0.02 0.02 -0.01 -0.07 -0.05 0.03 0.33 -0.18 0.56 16 1 0.02 0.02 0.01 -0.07 -0.05 -0.03 0.33 -0.18 -0.56 37 38 39 A" A' A' Frequencies -- 3059.6279 3130.5721 3186.0834 Red. masses -- 1.1062 1.0989 1.0882 Frc consts -- 6.1014 6.3456 6.5082 IR Inten -- 35.8891 18.8589 4.8882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.03 -0.09 0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.04 0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 0.02 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 9 1 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.09 -0.03 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.13 -0.11 -0.00 11 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.55 -0.22 -0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.60 -0.50 -0.00 14 1 -0.00 0.00 -0.02 -0.14 0.95 0.00 -0.00 0.00 0.00 15 1 0.36 -0.20 0.57 -0.09 0.04 -0.16 0.00 0.00 -0.00 16 1 -0.36 0.20 0.57 -0.09 0.04 0.16 0.00 0.00 0.00 40 41 42 A' A' A' Frequencies -- 3191.2570 3199.9974 3209.5943 Red. masses -- 1.0895 1.0948 1.0923 Frc consts -- 6.5371 6.6054 6.6296 IR Inten -- 3.1587 1.7635 2.7755 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 -0.00 0.00 -0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.01 -0.01 -0.00 -0.04 0.04 -0.00 0.00 -0.00 0.00 5 6 -0.01 -0.00 0.00 -0.06 -0.03 -0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.05 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.00 8 6 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.08 -0.03 0.00 9 1 -0.35 -0.13 -0.00 0.04 0.02 -0.00 0.86 0.32 0.00 10 1 0.70 -0.57 0.00 -0.00 0.00 -0.00 0.29 -0.24 0.00 11 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.12 0.05 0.00 0.74 0.30 0.00 -0.04 -0.02 -0.00 13 1 -0.11 0.09 -0.00 0.46 -0.38 -0.00 -0.01 0.00 0.00 14 1 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 15 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 16 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 9 and mass 18.99840 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 126.04809 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 366.422460 1862.850574 2217.779197 X 0.273461 0.961883 0.000000 Y 0.961883 -0.273461 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23638 0.04650 0.03905 Rotational constants (GHZ): 4.92530 0.96881 0.81376 Zero-point vibrational energy 326017.8 (Joules/Mol) 77.92012 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.80 225.42 335.95 351.02 538.39 (Kelvin) 547.27 622.30 625.81 749.44 765.09 935.54 1025.44 1051.67 1154.76 1215.30 1226.31 1332.80 1371.30 1474.54 1524.28 1610.73 1685.04 1687.08 1732.34 1774.68 1831.18 1902.92 1918.58 2085.32 2123.10 2149.45 2165.25 2218.34 2350.11 2375.23 4321.22 4402.12 4504.19 4584.06 4591.51 4604.08 4617.89 Zero-point correction= 0.124174 (Hartree/Particle) Thermal correction to Energy= 0.131910 Thermal correction to Enthalpy= 0.132855 Thermal correction to Gibbs Free Energy= 0.091723 Sum of electronic and zero-point Energies= -446.022624 Sum of electronic and thermal Energies= -446.014887 Sum of electronic and thermal Enthalpies= -446.013943 Sum of electronic and thermal Free Energies= -446.055074 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.775 29.465 86.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.408 Rotational 0.889 2.981 28.806 Vibrational 80.998 23.503 17.354 Vibration 1 0.600 1.963 3.896 Vibration 2 0.620 1.895 2.590 Vibration 3 0.654 1.790 1.852 Vibration 4 0.659 1.773 1.774 Vibration 5 0.745 1.525 1.063 Vibration 6 0.750 1.512 1.038 Vibration 7 0.793 1.399 0.850 Vibration 8 0.796 1.394 0.843 Vibration 9 0.876 1.204 0.608 Vibration 10 0.887 1.180 0.583 Q Log10(Q) Ln(Q) Total Bot 0.645963D-42 -42.189792 -97.145587 Total V=0 0.843437D+15 14.926053 34.368506 Vib (Bot) 0.263672D-55 -55.578935 -127.975228 Vib (Bot) 1 0.258108D+01 0.411802 0.948209 Vib (Bot) 2 0.129164D+01 0.111141 0.255912 Vib (Bot) 3 0.842229D+00 -0.074570 -0.171703 Vib (Bot) 4 0.802244D+00 -0.095694 -0.220343 Vib (Bot) 5 0.485126D+00 -0.314146 -0.723347 Vib (Bot) 6 0.475216D+00 -0.323109 -0.743986 Vib (Bot) 7 0.402052D+00 -0.395717 -0.911173 Vib (Bot) 8 0.399030D+00 -0.398994 -0.918719 Vib (Bot) 9 0.309631D+00 -0.509156 -1.172375 Vib (Bot) 10 0.300254D+00 -0.522511 -1.203127 Vib (V=0) 0.344278D+02 1.536909 3.538865 Vib (V=0) 1 0.312907D+01 0.495415 1.140735 Vib (V=0) 2 0.188504D+01 0.275320 0.633948 Vib (V=0) 3 0.147946D+01 0.170104 0.391680 Vib (V=0) 4 0.144530D+01 0.159959 0.368318 Vib (V=0) 5 0.119667D+01 0.077974 0.179541 Vib (V=0) 6 0.118980D+01 0.075476 0.173789 Vib (V=0) 7 0.114160D+01 0.057513 0.132428 Vib (V=0) 8 0.113971D+01 0.056793 0.130771 Vib (V=0) 9 0.108811D+01 0.036672 0.084441 Vib (V=0) 10 0.108323D+01 0.034719 0.079944 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556235D+08 7.745258 17.834116 Rotational 0.440438D+06 5.643885 12.995525 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019839 -0.000000000 -0.000029492 2 8 -0.000083845 -0.000000000 -0.000022451 3 6 0.000132888 0.000000000 -0.000033390 4 6 -0.000053581 -0.000000000 0.000035067 5 6 -0.000000237 -0.000000000 -0.000014833 6 6 -0.000019567 -0.000000000 -0.000088545 7 6 0.000055570 0.000000000 0.000114167 8 6 -0.000092939 0.000000000 -0.000051897 9 1 0.000010418 0.000000000 0.000021088 10 1 -0.000018451 0.000000000 -0.000030303 11 9 0.000014326 -0.000000000 0.000044346 12 1 0.000011795 -0.000000000 0.000006490 13 1 0.000014196 0.000000000 -0.000005072 14 1 0.000013587 0.000000000 0.000043421 15 1 -0.000001999 -0.000000244 0.000005702 16 1 -0.000001999 0.000000244 0.000005702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132888 RMS 0.000039292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060055 RMS 0.000019652 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 --- 0.00356 0.01282 0.01674 0.01744 0.01766 Eigenvalues --- 0.02026 0.02409 0.02653 0.02916 0.02984 Eigenvalues --- 0.03161 0.08639 0.08701 0.10463 0.10826 Eigenvalues --- 0.11335 0.12209 0.12959 0.17209 0.18309 Eigenvalues --- 0.18414 0.18721 0.19517 0.20538 0.22403 Eigenvalues --- 0.27616 0.32147 0.32437 0.32594 0.33975 Eigenvalues --- 0.34533 0.35889 0.36014 0.36214 0.36963 Eigenvalues --- 0.37732 0.40522 0.41539 0.46075 0.46987 Eigenvalues --- 0.49830 0.52906 Angle between quadratic step and forces= 24.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015608 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.22D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68234 -0.00003 0.00000 -0.00001 -0.00001 2.68233 R2 2.05581 -0.00002 0.00000 -0.00006 -0.00006 2.05574 R3 2.06835 -0.00000 0.00000 -0.00001 -0.00001 2.06833 R4 2.06835 -0.00000 0.00000 -0.00001 -0.00001 2.06833 R5 2.58108 0.00005 0.00000 0.00016 0.00016 2.58125 R6 2.64197 0.00002 0.00000 0.00011 0.00011 2.64207 R7 2.63503 -0.00004 0.00000 -0.00020 -0.00020 2.63483 R8 2.61788 -0.00000 0.00000 -0.00006 -0.00006 2.61782 R9 2.04573 -0.00001 0.00000 -0.00005 -0.00005 2.04568 R10 2.61956 -0.00000 0.00000 0.00005 0.00005 2.61962 R11 2.04538 0.00001 0.00000 0.00002 0.00002 2.04540 R12 2.60533 -0.00004 0.00000 -0.00018 -0.00018 2.60514 R13 2.56525 0.00004 0.00000 0.00011 0.00011 2.56536 R14 2.63663 0.00006 0.00000 0.00023 0.00023 2.63686 R15 2.04543 -0.00000 0.00000 -0.00001 -0.00001 2.04542 R16 2.04206 -0.00002 0.00000 -0.00006 -0.00006 2.04200 A1 1.84883 -0.00006 0.00000 -0.00032 -0.00032 1.84851 A2 1.94419 0.00000 0.00000 0.00001 0.00001 1.94420 A3 1.94419 0.00000 0.00000 0.00001 0.00001 1.94420 A4 1.90756 0.00002 0.00000 0.00010 0.00010 1.90766 A5 1.90756 0.00002 0.00000 0.00010 0.00010 1.90766 A6 1.91019 0.00001 0.00000 0.00010 0.00010 1.91029 A7 2.06466 -0.00001 0.00000 -0.00007 -0.00007 2.06459 A8 2.01974 -0.00004 0.00000 -0.00021 -0.00021 2.01953 A9 2.17455 0.00002 0.00000 0.00008 0.00008 2.17463 A10 2.08890 0.00002 0.00000 0.00013 0.00013 2.08902 A11 2.10236 -0.00002 0.00000 -0.00014 -0.00014 2.10223 A12 2.07204 0.00001 0.00000 0.00005 0.00005 2.07209 A13 2.10878 0.00001 0.00000 0.00009 0.00009 2.10887 A14 2.07550 0.00001 0.00000 0.00006 0.00006 2.07556 A15 2.11624 0.00001 0.00000 0.00012 0.00012 2.11637 A16 2.09144 -0.00002 0.00000 -0.00018 -0.00018 2.09126 A17 2.12540 0.00000 0.00000 0.00003 0.00003 2.12544 A18 2.07675 -0.00004 0.00000 -0.00025 -0.00025 2.07650 A19 2.08103 0.00004 0.00000 0.00022 0.00022 2.08125 A20 2.08145 0.00000 0.00000 -0.00003 -0.00003 2.08142 A21 2.09094 0.00004 0.00000 0.00039 0.00039 2.09133 A22 2.11079 -0.00004 0.00000 -0.00036 -0.00036 2.11044 A23 2.09275 -0.00001 0.00000 -0.00005 -0.00005 2.09270 A24 2.11426 0.00002 0.00000 0.00016 0.00016 2.11442 A25 2.07617 -0.00001 0.00000 -0.00010 -0.00010 2.07607 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06914 -0.00001 0.00000 -0.00007 -0.00007 -1.06920 D3 1.06914 0.00001 0.00000 0.00007 0.00007 1.06920 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-7.190251D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4194 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3659 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3981 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3944 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3853 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0826 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0824 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3787 -DE/DX = 0.0 ! ! R13 R(6,11) 1.3575 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0001 ! ! R15 R(7,10) 1.0824 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.9303 -DE/DX = -0.0001 ! ! A2 A(2,1,15) 111.3939 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.3939 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.295 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.295 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.446 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2962 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.7227 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.5924 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6849 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4566 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.719 -DE/DX = 0.0 ! ! A13 A(5,4,13) 120.8244 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.9173 -DE/DX = 0.0 ! ! A15 A(4,5,12) 121.2519 -DE/DX = 0.0 ! ! A16 A(6,5,12) 119.8308 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.7767 -DE/DX = 0.0 ! ! A18 A(5,6,11) 118.9891 -DE/DX = 0.0 ! ! A19 A(7,6,11) 119.2342 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.2585 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.802 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.9395 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.906 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1382 -DE/DX = 0.0 ! ! A25 A(7,8,9) 118.9558 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.2569 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.2569 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0 -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 0.992839D+00 0.252355D+01 0.841764D+01 x -0.498106D+00 -0.126606D+01 -0.422312D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.858849D+00 -0.218298D+01 -0.728162D+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 0.861103D+02 0.127602D+02 0.141977D+02 aniso 0.525652D+02 0.778936D+01 0.866683D+01 xx 0.102089D+03 0.151281D+02 0.168323D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.538270D+02 0.797634D+01 0.887488D+01 zx 0.118048D+02 0.174929D+01 0.194634D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.102414D+03 0.151762D+02 0.168858D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02264145 0.00000000 -0.30802084 8 -1.30540008 0.00000000 -2.66375421 6 0.10543102 -0.00000000 -4.82513030 6 -1.26092818 0.00000000 -7.08633628 6 -0.01578303 -0.00000000 -9.38913920 6 2.60367331 -0.00000000 -9.41277062 6 3.99558834 -0.00000000 -7.21043249 6 2.73960463 -0.00000000 -4.89217911 1 3.83969547 -0.00000000 -3.17176509 1 6.03908435 -0.00000000 -7.29935119 9 3.82661205 -0.00000000 -11.66774801 1 -1.04919966 0.00000000 -11.15424864 1 -3.30482818 0.00000000 -6.99981717 1 -1.48895344 0.00000000 1.13290690 1 1.15150489 -1.68853451 -0.08828211 1 1.15150489 1.68853451 -0.08828211 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.992839D+00 0.252355D+01 0.841764D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.992839D+00 0.252355D+01 0.841764D+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 0.861103D+02 0.127602D+02 0.141977D+02 aniso 0.525652D+02 0.778936D+01 0.866683D+01 xx 0.919249D+02 0.136219D+02 0.151564D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.538270D+02 0.797634D+01 0.887488D+01 zx -0.572120D+01 -0.847794D+00 -0.943298D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.112579D+03 0.166825D+02 0.185617D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H7F1O1\BESSELMAN\03-A ug-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H7OF 4'-fluoroanisole\\0,1\C,0.0714112255,0.,0.14701 09159\O,0.1096315505,0.,1.565929606\C,1.3292726179,0.,2.1807654879\C,1 .3041280594,0.,3.5786081144\C,2.485471583,0.,4.302171174\C,3.690830163 2,0.,3.61755654\C,3.7433018417,0.,2.2398765662\C,2.5528949478,0.,1.512 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I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 24 minutes 3.1 seconds. Elapsed time: 0 days 0 hours 24 minutes 6.9 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:31:21 2024.