Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324221/Gau-18721.inp" -scrdir="/scratch/webmo-13362/324221/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18722. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jan-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ---------------------- Benzyl fluoride cation ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 F 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.2665 B13 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 120. D1 180. D2 0. D3 0. D4 0. D5 -180. D6 -180. D7 180. D8 -180. D9 180. D10 -180. D11 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.2665 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,7) 1.4245 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,12) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,10) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,9) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(13,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A18 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A19 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,8) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(14,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,7,6) -180.0 estimate D2E/DX2 ! ! D10 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D11 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D12 D(3,2,7,8) -180.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) -180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,9) -180.0 estimate D2E/DX2 ! ! D23 D(10,5,6,7) -180.0 estimate D2E/DX2 ! ! D24 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D25 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,7,8) -180.0 estimate D2E/DX2 ! ! D27 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D28 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 0.000000 0.000000 5.479000 11 1 0 2.177621 0.000000 4.221750 12 1 0 2.177621 0.000000 1.707250 13 9 0 -1.096821 0.000000 -0.633250 14 1 0 0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 H 4.750285 3.454536 2.184034 1.090000 2.184034 12 H 2.767081 2.184034 1.090000 2.184034 3.454536 13 F 1.266500 2.434344 3.709073 4.899715 5.140624 14 H 1.090000 2.288733 2.812210 4.231677 5.023488 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 F 4.312171 2.888743 2.577997 4.973847 6.209881 14 H 4.750285 3.544946 3.849279 5.697914 6.097512 11 12 13 14 11 H 0.000000 12 H 2.514500 0.000000 13 F 5.856022 4.024911 0.000000 14 H 4.923800 2.567982 2.042696 0.000000 Stoichiometry C7H6F(1+) Framework group CS[SG(C7H6F)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156621 2.066925 0.000000 2 6 0 -0.156621 0.526925 0.000000 3 6 0 -1.390275 -0.185325 0.000000 4 6 0 -1.390275 -1.609825 0.000000 5 6 0 -0.156621 -2.322075 0.000000 6 6 0 1.077032 -1.609825 0.000000 7 6 0 1.077032 -0.185325 0.000000 8 1 0 2.020999 0.359675 0.000000 9 1 0 2.020999 -2.154825 0.000000 10 1 0 -0.156621 -3.412075 0.000000 11 1 0 -2.334242 -2.154825 0.000000 12 1 0 -2.334242 0.359675 0.000000 13 9 0 0.940200 2.700175 0.000000 14 1 0 -1.100589 2.611925 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9959241 1.4048104 1.0964876 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8932217742 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.14D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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") 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.878004201 A.U. after 16 cycles NFock= 16 Conv=0.86D-08 -V/T= 2.0107 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.98975 -10.56934 -10.43351 -10.41116 -10.40744 Alpha occ. eigenvalues -- -10.40474 -10.39015 -10.38970 -1.51658 -1.05060 Alpha occ. eigenvalues -- -0.97101 -0.93571 -0.89915 -0.80861 -0.80427 Alpha occ. eigenvalues -- -0.76687 -0.73925 -0.72717 -0.68422 -0.64180 Alpha occ. eigenvalues -- -0.63744 -0.61050 -0.59810 -0.55971 -0.54482 Alpha occ. eigenvalues -- -0.53853 -0.46637 -0.44049 Alpha virt. eigenvalues -- -0.32449 -0.19792 -0.18109 -0.08217 -0.07331 Alpha virt. eigenvalues -- -0.05660 -0.04190 -0.01902 -0.01269 0.02097 Alpha virt. eigenvalues -- 0.02955 0.04227 0.10181 0.10894 0.13075 Alpha virt. eigenvalues -- 0.14506 0.26678 0.29547 0.31129 0.32985 Alpha virt. eigenvalues -- 0.33855 0.35165 0.35675 0.38521 0.40198 Alpha virt. eigenvalues -- 0.40569 0.41558 0.42665 0.43385 0.44429 Alpha virt. eigenvalues -- 0.47708 0.50489 0.57341 0.59694 0.63015 Alpha virt. eigenvalues -- 0.65734 0.65872 0.69430 0.70489 0.71354 Alpha virt. eigenvalues -- 0.74525 0.76227 0.78103 0.78990 0.89431 Alpha virt. eigenvalues -- 0.90577 0.94022 0.95942 0.98744 1.01652 Alpha virt. eigenvalues -- 1.05186 1.10381 1.11380 1.18376 1.23375 Alpha virt. eigenvalues -- 1.23550 1.25034 1.25773 1.28621 1.29129 Alpha virt. eigenvalues -- 1.31077 1.42573 1.51241 1.52349 1.57393 Alpha virt. eigenvalues -- 1.58794 1.65429 1.68790 1.72563 1.73519 Alpha virt. eigenvalues -- 1.75548 1.77759 1.80186 1.82082 1.90300 Alpha virt. eigenvalues -- 1.91504 1.92424 1.97869 2.00693 2.05992 Alpha virt. eigenvalues -- 2.07815 2.10497 2.11210 2.27507 2.29488 Alpha virt. eigenvalues -- 2.36113 2.37855 2.40642 2.48038 2.49857 Alpha virt. eigenvalues -- 2.50553 2.59795 2.66386 2.83977 2.86935 Alpha virt. eigenvalues -- 3.12606 3.78879 3.86830 3.90910 3.94990 Alpha virt. eigenvalues -- 4.12402 4.16999 4.43045 4.47590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.725388 0.391167 -0.028531 0.002835 -0.000045 0.003783 2 C 0.391167 4.892444 0.461815 -0.023130 -0.026681 -0.025008 3 C -0.028531 0.461815 4.943903 0.536040 -0.033246 -0.032248 4 C 0.002835 -0.023130 0.536040 4.848067 0.509331 -0.031028 5 C -0.000045 -0.026681 -0.033246 0.509331 4.851006 0.504016 6 C 0.003783 -0.025008 -0.032248 -0.031028 0.504016 4.858081 7 C -0.035705 0.452219 -0.053497 -0.031928 -0.031426 0.528256 8 H -0.006106 -0.044613 0.003777 0.000166 0.003491 -0.025566 9 H -0.000090 0.003011 0.000455 0.003368 -0.033257 0.367323 10 H 0.000004 0.000398 0.003693 -0.033326 0.363358 -0.033254 11 H -0.000078 0.002926 -0.031597 0.367309 -0.033126 0.003406 12 H -0.004514 -0.043558 0.361869 -0.026525 0.003555 0.000156 13 F 0.338813 -0.038570 0.001119 -0.000017 -0.000002 0.000288 14 H 0.346443 -0.054346 0.001249 -0.000067 -0.000008 -0.000020 7 8 9 10 11 12 1 C -0.035705 -0.006106 -0.000090 0.000004 -0.000078 -0.004514 2 C 0.452219 -0.044613 0.003011 0.000398 0.002926 -0.043558 3 C -0.053497 0.003777 0.000455 0.003693 -0.031597 0.361869 4 C -0.031928 0.000166 0.003368 -0.033326 0.367309 -0.026525 5 C -0.031426 0.003491 -0.033257 0.363358 -0.033126 0.003555 6 C 0.528256 -0.025566 0.367323 -0.033254 0.003406 0.000156 7 C 4.953155 0.363672 -0.032140 0.003654 0.000395 0.003696 8 H 0.363672 0.489230 -0.003440 -0.000102 0.000008 -0.000100 9 H -0.032140 -0.003440 0.480278 -0.003404 -0.000107 0.000008 10 H 0.003654 -0.000102 -0.003404 0.475901 -0.003435 -0.000103 11 H 0.000395 0.000008 -0.000107 -0.003435 0.480114 -0.003605 12 H 0.003696 -0.000100 0.000008 -0.000103 -0.003605 0.496556 13 F 0.005088 0.004381 0.000001 0.000000 0.000000 0.000020 14 H 0.004078 0.000174 0.000001 0.000000 0.000001 0.003327 13 14 1 C 0.338813 0.346443 2 C -0.038570 -0.054346 3 C 0.001119 0.001249 4 C -0.000017 -0.000067 5 C -0.000002 -0.000008 6 C 0.000288 -0.000020 7 C 0.005088 0.004078 8 H 0.004381 0.000174 9 H 0.000001 0.000001 10 H 0.000000 0.000000 11 H 0.000000 0.000001 12 H 0.000020 0.003327 13 F 8.803471 -0.026912 14 H -0.026912 0.463041 Mulliken charges: 1 1 C 0.266635 2 C 0.051927 3 C -0.134802 4 C -0.121093 5 C -0.076966 6 C -0.118186 7 C -0.129517 8 H 0.215028 9 H 0.217993 10 H 0.226616 11 H 0.217787 12 H 0.209218 13 F -0.087680 14 H 0.263039 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.529674 2 C 0.051927 3 C 0.074416 4 C 0.096695 5 C 0.149650 6 C 0.099806 7 C 0.085511 13 F -0.087680 Electronic spatial extent (au): = 965.2611 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2786 Y= 0.9991 Z= 0.0000 Tot= 1.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5016 YY= -17.6231 ZZ= -45.4838 XY= -1.8304 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0345 YY= 13.9131 ZZ= -13.9476 XY= -1.8304 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8614 YYY= 15.2181 ZZZ= 0.0000 XYY= -5.9648 XXY= 1.8768 XXZ= 0.0000 XZZ= 3.1238 YZZ= 10.9100 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.2656 YYYY= -592.3777 ZZZZ= -43.5851 XXXY= -36.4077 XXXZ= 0.0000 YYYX= -49.2446 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.9883 XXZZ= -66.2582 YYZZ= -141.5649 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.8037 N-N= 3.228932217742D+02 E-N=-1.496457222507D+03 KE= 3.659620290502D+02 Symmetry A' KE= 3.535032305798D+02 Symmetry A" KE= 1.245879847044D+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 0.014891326 0.000000001 0.108336371 2 6 -0.004930091 -0.000000001 -0.069594861 3 6 0.005479673 0.000000000 0.024777658 4 6 -0.009942311 0.000000000 -0.022799707 5 6 0.000814562 0.000000000 -0.021190127 6 6 0.009401171 0.000000000 -0.024242607 7 6 -0.006136225 0.000000000 0.028609421 8 1 0.002483326 0.000000000 0.002326256 9 1 0.002908150 0.000000000 -0.002880555 10 1 0.000083777 0.000000000 -0.003088062 11 1 -0.002921679 0.000000000 -0.002995661 12 1 -0.001567217 0.000000000 0.002305716 13 9 -0.006184638 0.000000000 -0.011022977 14 1 -0.004379825 0.000000000 -0.008540864 ------------------------------------------------------------------- Cartesian Forces: Max 0.108336371 RMS 0.022031295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088772533 RMS 0.013850439 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01295 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23483 0.25000 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.77426 RFO step: Lambda=-3.50149144D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.05443341 RMS(Int)= 0.00716387 Iteration 2 RMS(Cart)= 0.01100485 RMS(Int)= 0.00004480 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00004466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004466 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.08877 0.00000 -0.25658 -0.25658 2.65360 R2 2.39334 0.01087 0.00000 0.01243 0.01243 2.40577 R3 2.05980 0.00048 0.00000 0.00115 0.00115 2.06095 R4 2.69191 -0.00484 0.00000 -0.00881 -0.00888 2.68303 R5 2.69191 -0.00376 0.00000 -0.00656 -0.00664 2.68528 R6 2.69191 -0.03828 0.00000 -0.07825 -0.07825 2.61366 R7 2.05980 -0.00251 0.00000 -0.00606 -0.00606 2.05374 R8 2.69191 -0.01475 0.00000 -0.03126 -0.03118 2.66073 R9 2.05980 -0.00403 0.00000 -0.00973 -0.00973 2.05007 R10 2.69191 -0.01363 0.00000 -0.02894 -0.02886 2.66306 R11 2.05980 -0.00309 0.00000 -0.00746 -0.00746 2.05234 R12 2.69191 -0.03892 0.00000 -0.07950 -0.07949 2.61242 R13 2.05980 -0.00396 0.00000 -0.00956 -0.00956 2.05024 R14 2.05980 -0.00331 0.00000 -0.00800 -0.00800 2.05180 A1 2.09440 0.00372 0.00000 0.01348 0.01348 2.10788 A2 2.09440 0.00802 0.00000 0.04011 0.04011 2.13451 A3 2.09440 -0.01173 0.00000 -0.05360 -0.05360 2.04080 A4 2.09440 -0.00805 0.00000 -0.02822 -0.02814 2.06625 A5 2.09440 0.00024 0.00000 -0.00129 -0.00122 2.09318 A6 2.09440 0.00781 0.00000 0.02951 0.02936 2.12376 A7 2.09440 -0.00678 0.00000 -0.02206 -0.02214 2.07225 A8 2.09440 0.00464 0.00000 0.01696 0.01700 2.11140 A9 2.09440 0.00214 0.00000 0.00510 0.00514 2.09954 A10 2.09440 -0.00127 0.00000 -0.00613 -0.00606 2.08834 A11 2.09440 -0.00053 0.00000 -0.00248 -0.00251 2.09188 A12 2.09440 0.00180 0.00000 0.00860 0.00857 2.10296 A13 2.09440 0.00848 0.00000 0.02731 0.02746 2.12185 A14 2.09440 -0.00433 0.00000 -0.01406 -0.01414 2.08026 A15 2.09440 -0.00415 0.00000 -0.01324 -0.01332 2.08108 A16 2.09440 -0.00118 0.00000 -0.00566 -0.00558 2.08882 A17 2.09440 0.00166 0.00000 0.00792 0.00787 2.10227 A18 2.09440 -0.00048 0.00000 -0.00226 -0.00230 2.09210 A19 2.09440 -0.00707 0.00000 -0.02297 -0.02304 2.07135 A20 2.09440 0.00433 0.00000 0.01526 0.01530 2.10969 A21 2.09440 0.00274 0.00000 0.00771 0.00774 2.10214 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.088773 0.000450 NO RMS Force 0.013850 0.000300 NO Maximum Displacement 0.276263 0.001800 NO RMS Displacement 0.064324 0.001200 NO Predicted change in Energy=-1.898677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010657 0.000000 0.146192 2 6 0 -0.005678 0.000000 1.550319 3 6 0 1.235456 0.000000 2.239825 4 6 0 1.227661 0.000000 3.622894 5 6 0 0.000151 0.000000 4.312588 6 6 0 -1.231235 0.000000 3.627302 7 6 0 -1.245319 0.000000 2.244940 8 1 0 -2.186944 0.000000 1.704360 9 1 0 -2.166510 0.000000 4.177171 10 1 0 0.002809 0.000000 5.398637 11 1 0 2.165471 0.000000 4.168251 12 1 0 2.176912 0.000000 1.696893 13 9 0 -1.075526 0.000000 -0.517834 14 1 0 0.939241 0.000000 -0.425789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404222 0.000000 3 C 2.425578 1.419799 0.000000 4 C 3.683552 2.411781 1.383091 0.000000 5 C 4.166409 2.762275 2.412949 1.407998 0.000000 6 C 3.696001 2.411607 2.830133 2.458900 1.409229 7 C 2.445858 1.420989 2.480780 2.830970 2.413786 8 H 2.693945 2.186699 3.464036 3.916670 3.403856 9 H 4.581358 3.401403 3.914930 3.439130 2.170888 10 H 5.252451 3.848327 3.390798 2.157204 1.086053 11 H 4.562914 3.401096 2.140971 1.084851 2.170125 12 H 2.664083 2.187506 1.086791 2.147220 3.402962 13 F 1.273077 2.328483 3.597960 4.738174 4.948743 14 H 1.090610 2.190405 2.682021 4.058943 4.830539 6 7 8 9 10 6 C 0.000000 7 C 1.382434 0.000000 8 H 2.147345 1.085764 0.000000 9 H 1.084940 2.140585 2.472895 0.000000 10 H 2.158817 3.391700 4.294497 2.489563 0.000000 11 H 3.439511 3.915688 5.001427 4.331989 2.488164 12 H 3.916880 3.465837 4.363863 5.001709 4.292975 13 F 4.148060 2.767987 2.484632 4.820095 6.013937 14 H 4.597664 3.450376 3.782931 5.552740 5.899224 11 12 13 14 11 H 0.000000 12 H 2.471384 0.000000 13 F 5.697671 3.934892 0.000000 14 H 4.754875 2.457155 2.016869 0.000000 Stoichiometry C7H6F(1+) Framework group CS[SG(C7H6F)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364179 1.905711 0.000000 2 6 0 0.000000 0.549534 0.000000 3 6 0 -1.381397 0.221550 0.000000 4 6 0 -1.748099 -1.112042 0.000000 5 6 0 -0.752978 -2.108131 0.000000 6 6 0 0.617892 -1.781572 0.000000 7 6 0 1.005468 -0.454579 0.000000 8 1 0 2.058233 -0.188930 0.000000 9 1 0 1.369510 -2.563982 0.000000 10 1 0 -1.049381 -3.152954 0.000000 11 1 0 -2.798484 -1.383323 0.000000 12 1 0 -2.140842 0.998955 0.000000 13 9 0 1.589510 2.251090 0.000000 14 1 0 -0.375015 2.707598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0204745 1.5256713 1.1700921 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 330.5218194832 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 7.21D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/324221/Gau-18722.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990527 0.000000 0.000000 0.137315 Ang= 15.79 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") 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") ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.898029188 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0091 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 0.016629149 0.000000000 0.033481535 2 6 -0.002282882 0.000000000 -0.027844306 3 6 0.005376443 0.000000000 0.008456360 4 6 0.001424138 0.000000000 -0.001647265 5 6 0.000788646 0.000000000 -0.001459453 6 6 -0.001460908 0.000000000 -0.003132261 7 6 -0.005765966 0.000000000 0.011101462 8 1 0.001393326 0.000000000 -0.000874970 9 1 0.000669967 0.000000000 0.000934107 10 1 0.000017001 0.000000000 0.000323847 11 1 -0.000679525 0.000000000 0.000967391 12 1 -0.001015445 0.000000000 -0.001001796 13 9 -0.011790775 0.000000000 -0.014378178 14 1 -0.003303169 0.000000000 -0.004926472 ------------------------------------------------------------------- Cartesian Forces: Max 0.033481535 RMS 0.008227283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017563162 RMS 0.003640284 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.00D-02 DEPred=-1.90D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01310 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15356 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16070 0.21470 0.22000 0.22011 Eigenvalues --- 0.23607 0.24761 0.28819 0.34804 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34844 0.38098 Eigenvalues --- 0.38448 0.41358 0.41790 0.41790 0.46132 Eigenvalues --- 0.78027 RFO step: Lambda=-1.97780591D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.11904. Iteration 1 RMS(Cart)= 0.01360003 RMS(Int)= 0.00027790 Iteration 2 RMS(Cart)= 0.00025381 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000457 ClnCor: largest displacement from symmetrization is 5.45D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65360 -0.01416 -0.03054 -0.02143 -0.05198 2.60162 R2 2.40577 0.01756 0.00148 0.02419 0.02567 2.43143 R3 2.06095 -0.00023 0.00014 -0.00088 -0.00074 2.06021 R4 2.68303 0.00741 -0.00106 0.02144 0.02039 2.70342 R5 2.68528 0.00781 -0.00079 0.02226 0.02148 2.70676 R6 2.61366 -0.00170 -0.00932 0.00413 -0.00519 2.60847 R7 2.05374 -0.00038 -0.00072 -0.00048 -0.00120 2.05253 R8 2.66073 -0.00065 -0.00371 0.00102 -0.00270 2.65803 R9 2.05007 -0.00010 -0.00116 0.00084 -0.00031 2.04976 R10 2.66306 0.00050 -0.00344 0.00381 0.00037 2.66343 R11 2.05234 0.00032 -0.00089 0.00193 0.00104 2.05338 R12 2.61242 -0.00232 -0.00946 0.00262 -0.00684 2.60558 R13 2.05024 -0.00010 -0.00114 0.00081 -0.00033 2.04991 R14 2.05180 -0.00077 -0.00095 -0.00151 -0.00247 2.04933 A1 2.10788 0.00573 0.00161 0.02684 0.02844 2.13632 A2 2.13451 0.00325 0.00478 0.02027 0.02504 2.15955 A3 2.04080 -0.00898 -0.00638 -0.04710 -0.05348 1.98731 A4 2.06625 -0.00132 -0.00335 -0.00293 -0.00628 2.05997 A5 2.09318 0.00563 -0.00015 0.02415 0.02399 2.11717 A6 2.12376 -0.00430 0.00350 -0.02122 -0.01771 2.10605 A7 2.07225 0.00148 -0.00264 0.01167 0.00904 2.08129 A8 2.11140 -0.00215 0.00202 -0.01670 -0.01468 2.09672 A9 2.09954 0.00068 0.00061 0.00502 0.00563 2.10517 A10 2.08834 -0.00026 -0.00072 -0.00223 -0.00296 2.08537 A11 2.09188 0.00133 -0.00030 0.01042 0.01013 2.10201 A12 2.10296 -0.00107 0.00102 -0.00819 -0.00717 2.09580 A13 2.12185 0.00193 0.00327 0.00243 0.00568 2.12753 A14 2.08026 -0.00099 -0.00168 -0.00129 -0.00297 2.07729 A15 2.08108 -0.00094 -0.00159 -0.00113 -0.00271 2.07837 A16 2.08882 0.00037 -0.00066 0.00095 0.00028 2.08910 A17 2.10227 -0.00137 0.00094 -0.00954 -0.00860 2.09367 A18 2.09210 0.00099 -0.00027 0.00859 0.00832 2.10042 A19 2.07135 0.00079 -0.00274 0.00840 0.00567 2.07702 A20 2.10969 -0.00188 0.00182 -0.01515 -0.01333 2.09636 A21 2.10214 0.00109 0.00092 0.00675 0.00766 2.10980 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017563 0.000450 NO RMS Force 0.003640 0.000300 NO Maximum Displacement 0.066875 0.001800 NO RMS Displacement 0.013662 0.001200 NO Predicted change in Energy=-1.447553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018078 0.000000 0.161876 2 6 0 -0.014650 0.000000 1.538203 3 6 0 1.231826 0.000000 2.240262 4 6 0 1.228445 0.000000 3.620604 5 6 0 0.002335 0.000000 4.309869 6 6 0 -1.233245 0.000000 3.631769 7 6 0 -1.255820 0.000000 2.253140 8 1 0 -2.195513 0.000000 1.711819 9 1 0 -2.160298 0.000000 4.195054 10 1 0 0.008462 0.000000 5.396455 11 1 0 2.162302 0.000000 4.172375 12 1 0 2.167909 0.000000 1.689372 13 9 0 -1.051560 0.000000 -0.553223 14 1 0 0.938874 0.000000 -0.421825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376717 0.000000 3 C 2.406839 1.430590 0.000000 4 C 3.664395 2.425217 1.380345 0.000000 5 C 4.148023 2.771718 2.407264 1.406568 0.000000 6 C 3.688627 2.422394 2.830701 2.461716 1.409425 7 C 2.448714 1.432354 2.487679 2.835759 2.411035 8 H 2.702279 2.187763 3.467839 3.920070 3.402998 9 H 4.583868 3.415064 3.915063 3.437088 2.165678 10 H 5.234588 3.858320 3.384992 2.154532 1.086603 11 H 4.547725 3.417306 2.144492 1.084685 2.164339 12 H 2.637237 2.187787 1.086154 2.147614 3.399517 13 F 1.286659 2.334362 3.607965 4.755970 4.975978 14 H 1.090217 2.179661 2.678158 4.052787 4.823488 6 7 8 9 10 6 C 0.000000 7 C 1.378814 0.000000 8 H 2.147595 1.084459 0.000000 9 H 1.084765 2.142221 2.483485 0.000000 10 H 2.157765 3.388043 4.293488 2.479290 0.000000 11 H 3.438314 3.920079 5.004487 4.322659 2.477377 12 H 3.916728 3.469834 4.363479 5.001181 4.290183 13 F 4.188934 2.813786 2.537527 4.876006 6.043369 14 H 4.598884 3.460075 3.791678 5.560615 5.892202 11 12 13 14 11 H 0.000000 12 H 2.483010 0.000000 13 F 5.714909 3.923546 0.000000 14 H 4.754309 2.442884 1.994767 0.000000 Stoichiometry C7H6F(1+) Framework group CS[SG(C7H6F)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309894 1.895948 0.000000 2 6 0 0.000000 0.554563 0.000000 3 6 0 -1.381721 0.183840 0.000000 4 6 0 -1.721040 -1.154150 0.000000 5 6 0 -0.704366 -2.126163 0.000000 6 6 0 0.660854 -1.775945 0.000000 7 6 0 1.024890 -0.446055 0.000000 8 1 0 2.069534 -0.154900 0.000000 9 1 0 1.419094 -2.551694 0.000000 10 1 0 -0.979986 -3.177228 0.000000 11 1 0 -2.762623 -1.456879 0.000000 12 1 0 -2.151786 0.949823 0.000000 13 9 0 1.523546 2.323193 0.000000 14 1 0 -0.437219 2.689922 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0246324 1.5148150 1.1639192 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 330.0688265671 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 7.21D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/324221/Gau-18722.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000000 0.000000 -0.013113 Ang= -1.50 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") 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") ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.899400205 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0091 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 0.008627790 0.000000000 -0.000360916 2 6 -0.002657251 0.000000000 0.001890844 3 6 0.001497332 0.000000000 0.002294649 4 6 0.000806139 0.000000000 -0.000694828 5 6 0.000193089 0.000000000 0.000141860 6 6 -0.000728939 0.000000000 -0.001154345 7 6 -0.000805146 0.000000000 0.003085502 8 1 0.000042247 0.000000000 -0.000854058 9 1 0.000043684 0.000000000 0.000092605 10 1 -0.000082977 0.000000000 0.000059568 11 1 -0.000043405 0.000000000 0.000039981 12 1 -0.000127393 0.000000000 -0.000526223 13 9 -0.006025957 0.000000000 -0.003303286 14 1 -0.000739210 0.000000000 -0.000711353 ------------------------------------------------------------------- Cartesian Forces: Max 0.008627790 RMS 0.001922673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006842961 RMS 0.001147014 Search for a local minimum. Step number 3 out of a maximum of 73 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= -1.37D-03 DEPred=-1.45D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0749D-01 Trust test= 9.47D-01 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01301 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.14477 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.16082 0.21876 0.22001 0.22696 Eigenvalues --- 0.23789 0.24681 0.34663 0.34799 0.34813 Eigenvalues --- 0.34813 0.34813 0.34832 0.36197 0.37576 Eigenvalues --- 0.38502 0.40983 0.41790 0.41822 0.46756 Eigenvalues --- 0.72370 RFO step: Lambda=-1.80281201D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.03510. Iteration 1 RMS(Cart)= 0.00367734 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 3.16D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60162 0.00442 -0.00182 0.01055 0.00872 2.61034 R2 2.43143 0.00684 0.00090 0.00939 0.01029 2.44172 R3 2.06021 -0.00024 -0.00003 -0.00068 -0.00071 2.05950 R4 2.70342 0.00181 0.00072 0.00453 0.00525 2.70867 R5 2.70676 0.00121 0.00075 0.00311 0.00387 2.71062 R6 2.60847 -0.00061 -0.00018 -0.00279 -0.00297 2.60550 R7 2.05253 0.00016 -0.00004 0.00034 0.00029 2.05283 R8 2.65803 0.00064 -0.00009 0.00092 0.00083 2.65886 R9 2.04976 -0.00002 -0.00001 -0.00022 -0.00023 2.04953 R10 2.66343 0.00079 0.00001 0.00133 0.00134 2.66477 R11 2.05338 0.00006 0.00004 0.00006 0.00009 2.05347 R12 2.60558 -0.00090 -0.00024 -0.00361 -0.00385 2.60173 R13 2.04991 0.00001 -0.00001 -0.00013 -0.00014 2.04976 R14 2.04933 0.00039 -0.00009 0.00096 0.00088 2.05021 A1 2.13632 -0.00165 0.00100 -0.00701 -0.00601 2.13031 A2 2.15955 0.00185 0.00088 0.01122 0.01210 2.17165 A3 1.98731 -0.00020 -0.00188 -0.00421 -0.00609 1.98122 A4 2.05997 -0.00033 -0.00022 -0.00201 -0.00223 2.05774 A5 2.11717 0.00076 0.00084 0.00320 0.00404 2.12121 A6 2.10605 -0.00043 -0.00062 -0.00119 -0.00181 2.10424 A7 2.08129 0.00015 0.00032 0.00060 0.00092 2.08221 A8 2.09672 -0.00060 -0.00052 -0.00361 -0.00412 2.09260 A9 2.10517 0.00045 0.00020 0.00301 0.00321 2.10838 A10 2.08537 -0.00025 -0.00010 -0.00134 -0.00144 2.08393 A11 2.10201 0.00019 0.00036 0.00104 0.00139 2.10341 A12 2.09580 0.00006 -0.00025 0.00030 0.00005 2.09585 A13 2.12753 0.00041 0.00020 0.00209 0.00229 2.12983 A14 2.07729 -0.00011 -0.00010 -0.00049 -0.00060 2.07669 A15 2.07837 -0.00029 -0.00010 -0.00160 -0.00169 2.07667 A16 2.08910 -0.00005 0.00001 -0.00059 -0.00058 2.08852 A17 2.09367 -0.00008 -0.00030 -0.00033 -0.00063 2.09304 A18 2.10042 0.00012 0.00029 0.00091 0.00121 2.10162 A19 2.07702 0.00017 0.00020 0.00042 0.00062 2.07764 A20 2.09636 -0.00087 -0.00047 -0.00516 -0.00563 2.09073 A21 2.10980 0.00070 0.00027 0.00474 0.00501 2.11481 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006843 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.021416 0.001800 NO RMS Displacement 0.003671 0.001200 NO Predicted change in Energy=-9.199140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022200 0.000000 0.158552 2 6 0 -0.014995 0.000000 1.539385 3 6 0 1.233252 0.000000 2.243959 4 6 0 1.229864 0.000000 3.622727 5 6 0 0.002373 0.000000 4.310429 6 6 0 -1.234399 0.000000 3.633029 7 6 0 -1.257303 0.000000 2.256443 8 1 0 -2.194819 0.000000 1.710439 9 1 0 -2.160557 0.000000 4.197636 10 1 0 0.007575 0.000000 5.397068 11 1 0 2.162843 0.000000 4.175743 12 1 0 2.167700 0.000000 1.689998 13 9 0 -1.054011 0.000000 -0.556500 14 1 0 0.937422 0.000000 -0.433159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.411549 1.433368 0.000000 4 C 3.668645 2.426930 1.378772 0.000000 5 C 4.151924 2.771098 2.405277 1.407007 0.000000 6 C 3.694730 2.422868 2.831751 2.464285 1.410133 7 C 2.457290 1.434400 2.490586 2.837734 2.409489 8 H 2.706202 2.186526 3.469340 3.922411 3.404057 9 H 4.591146 3.416099 3.915966 3.438819 2.165869 10 H 5.238536 3.857749 3.382954 2.154594 1.086652 11 H 4.551942 3.419556 2.143812 1.084563 2.164664 12 H 2.636000 2.187886 1.086309 2.148250 3.399308 13 F 1.292103 2.339292 3.615818 4.762565 4.980255 14 H 1.089841 2.190440 2.693413 4.066415 4.834867 6 7 8 9 10 6 C 0.000000 7 C 1.376776 0.000000 8 H 2.149130 1.084923 0.000000 9 H 1.084689 2.141050 2.487433 0.000000 10 H 2.157390 3.385770 4.294388 2.477787 0.000000 11 H 3.440319 3.921876 5.006691 4.323455 2.477260 12 H 3.917863 3.471528 4.362568 5.002205 4.290514 13 F 4.193410 2.820280 2.537805 4.881214 6.047473 14 H 4.609847 3.471423 3.795517 5.571511 5.903910 11 12 13 14 11 H 0.000000 12 H 2.485750 0.000000 13 F 5.722087 3.927617 0.000000 14 H 4.769029 2.453850 1.995249 0.000000 Stoichiometry C7H6F(1+) Framework group CS[SG(C7H6F)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306374 1.900561 0.000000 2 6 0 0.000000 0.553632 0.000000 3 6 0 -1.383975 0.180594 0.000000 4 6 0 -1.722589 -1.155951 0.000000 5 6 0 -0.703967 -2.126557 0.000000 6 6 0 0.662154 -1.776999 0.000000 7 6 0 1.025697 -0.449088 0.000000 8 1 0 2.069326 -0.152614 0.000000 9 1 0 1.419378 -2.553633 0.000000 10 1 0 -0.978461 -3.177968 0.000000 11 1 0 -2.763561 -1.460343 0.000000 12 1 0 -2.151871 0.948970 0.000000 13 9 0 1.526285 2.326410 0.000000 14 1 0 -0.433535 2.700741 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0130934 1.5113262 1.1612404 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.7070760545 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 7.22D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/324221/Gau-18722.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000161 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (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") ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.899499088 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0091 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 0.002400888 0.000000000 0.001234379 2 6 -0.000722326 0.000000000 -0.000556190 3 6 0.000039250 0.000000000 -0.000589243 4 6 0.000100640 0.000000000 0.000432488 5 6 0.000088384 0.000000000 0.000416370 6 6 -0.000046121 0.000000000 0.000368081 7 6 0.000140745 0.000000000 -0.000748341 8 1 0.000036331 0.000000000 -0.000255540 9 1 -0.000013297 0.000000000 0.000089661 10 1 -0.000033213 0.000000000 0.000050696 11 1 0.000023787 0.000000000 0.000074577 12 1 -0.000028356 0.000000000 -0.000178175 13 9 -0.001818295 0.000000000 -0.000486571 14 1 -0.000168417 0.000000000 0.000147809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400888 RMS 0.000562180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001781305 RMS 0.000335141 Search for a local minimum. Step number 4 out of a maximum of 73 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= -9.89D-05 DEPred=-9.20D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 8.4853D-01 7.3257D-02 Trust test= 1.07D+00 RLast= 2.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01300 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.12835 0.16000 0.16000 0.16000 Eigenvalues --- 0.16037 0.16226 0.21482 0.22019 0.22309 Eigenvalues --- 0.24060 0.25036 0.34413 0.34795 0.34813 Eigenvalues --- 0.34813 0.34814 0.34844 0.35725 0.38476 Eigenvalues --- 0.39331 0.41731 0.41793 0.46546 0.47953 Eigenvalues --- 0.62686 RFO step: Lambda=-2.10662334D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.08941. Iteration 1 RMS(Cart)= 0.00210574 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.63D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00088 0.00078 -0.00377 -0.00299 2.60735 R2 2.44172 0.00178 0.00092 0.00325 0.00417 2.44590 R3 2.05950 -0.00022 -0.00006 -0.00073 -0.00079 2.05871 R4 2.70867 -0.00004 0.00047 0.00030 0.00077 2.70944 R5 2.71062 -0.00042 0.00035 -0.00076 -0.00041 2.71021 R6 2.60550 0.00072 -0.00027 0.00170 0.00143 2.60693 R7 2.05283 0.00007 0.00003 0.00020 0.00023 2.05306 R8 2.65886 0.00023 0.00007 0.00067 0.00074 2.65960 R9 2.04953 0.00006 -0.00002 0.00017 0.00015 2.04967 R10 2.66477 0.00030 0.00012 0.00090 0.00102 2.66578 R11 2.05347 0.00005 0.00001 0.00017 0.00018 2.05366 R12 2.60173 0.00072 -0.00034 0.00162 0.00128 2.60301 R13 2.04976 0.00006 -0.00001 0.00017 0.00016 2.04992 R14 2.05021 0.00010 0.00008 0.00031 0.00039 2.05060 A1 2.13031 -0.00095 -0.00054 -0.00462 -0.00516 2.12515 A2 2.17165 0.00044 0.00108 0.00290 0.00398 2.17563 A3 1.98122 0.00051 -0.00054 0.00173 0.00118 1.98241 A4 2.05774 0.00000 -0.00020 -0.00009 -0.00029 2.05745 A5 2.12121 -0.00022 0.00036 -0.00041 -0.00005 2.12117 A6 2.10424 0.00022 -0.00016 0.00050 0.00033 2.10457 A7 2.08221 -0.00002 0.00008 0.00000 0.00008 2.08229 A8 2.09260 -0.00016 -0.00037 -0.00144 -0.00181 2.09079 A9 2.10838 0.00018 0.00029 0.00144 0.00173 2.11011 A10 2.08393 -0.00004 -0.00013 -0.00014 -0.00027 2.08366 A11 2.10341 0.00008 0.00012 0.00060 0.00072 2.10413 A12 2.09585 -0.00004 0.00000 -0.00046 -0.00046 2.09539 A13 2.12983 -0.00016 0.00020 -0.00042 -0.00022 2.12961 A14 2.07669 0.00012 -0.00005 0.00049 0.00044 2.07713 A15 2.07667 0.00004 -0.00015 -0.00007 -0.00022 2.07645 A16 2.08852 0.00005 -0.00005 0.00034 0.00028 2.08880 A17 2.09304 -0.00009 -0.00006 -0.00078 -0.00083 2.09221 A18 2.10162 0.00004 0.00011 0.00044 0.00055 2.10218 A19 2.07764 -0.00005 0.00006 -0.00027 -0.00021 2.07743 A20 2.09073 -0.00022 -0.00050 -0.00192 -0.00242 2.08831 A21 2.11481 0.00027 0.00045 0.00218 0.00263 2.11744 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001781 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.009378 0.001800 NO RMS Displacement 0.002109 0.001200 NO Predicted change in Energy=-1.116162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023540 0.000000 0.159738 2 6 0 -0.014344 0.000000 1.538967 3 6 0 1.234085 0.000000 2.244045 4 6 0 1.230468 0.000000 3.623570 5 6 0 0.002337 0.000000 4.310932 6 6 0 -1.234466 0.000000 3.632469 7 6 0 -1.256878 0.000000 2.255200 8 1 0 -2.192930 0.000000 1.706284 9 1 0 -2.160593 0.000000 4.197291 10 1 0 0.006589 0.000000 5.397672 11 1 0 2.163022 0.000000 4.177454 12 1 0 2.167771 0.000000 1.688562 13 9 0 -1.057816 0.000000 -0.551537 14 1 0 0.936364 0.000000 -0.434897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379749 0.000000 3 C 2.410343 1.433775 0.000000 4 C 3.668079 2.427988 1.379530 0.000000 5 C 4.151248 2.772015 2.406081 1.407399 0.000000 6 C 3.693568 2.423108 2.832220 2.464950 1.410671 7 C 2.455694 1.434183 2.490987 2.838894 2.410737 8 H 2.702692 2.185002 3.468951 3.923727 3.406374 9 H 4.590454 3.416588 3.916505 3.439251 2.165913 10 H 5.237961 3.858762 3.384097 2.155300 1.086748 11 H 4.551860 3.420897 2.144993 1.084641 2.164804 12 H 2.633445 2.187237 1.086430 2.150068 3.400872 13 F 1.294312 2.336459 3.614981 4.761067 4.976699 14 H 1.089421 2.190886 2.695434 4.069109 4.836868 6 7 8 9 10 6 C 0.000000 7 C 1.377451 0.000000 8 H 2.151474 1.085128 0.000000 9 H 1.084773 2.142059 2.491217 0.000000 10 H 2.157813 3.386956 4.297002 2.477416 0.000000 11 H 3.440921 3.923108 5.008094 4.323660 2.477728 12 H 3.918417 3.471210 4.360738 5.002845 4.292808 13 F 4.187734 2.813788 2.527102 4.875191 6.043678 14 H 4.610420 3.470869 3.791719 5.572100 5.906212 11 12 13 14 11 H 0.000000 12 H 2.488897 0.000000 13 F 5.721640 3.927144 0.000000 14 H 4.772680 2.454678 1.997588 0.000000 Stoichiometry C7H6F(1+) Framework group CS[SG(C7H6F)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306630 1.900204 0.000000 2 6 0 0.000000 0.554958 0.000000 3 6 0 -1.384642 0.182836 0.000000 4 6 0 -1.724533 -1.154167 0.000000 5 6 0 -0.706160 -2.125602 0.000000 6 6 0 0.660598 -1.776364 0.000000 7 6 0 1.025136 -0.448025 0.000000 8 1 0 2.068363 -0.149391 0.000000 9 1 0 1.416976 -2.553940 0.000000 10 1 0 -0.980792 -3.177077 0.000000 11 1 0 -2.765609 -1.458483 0.000000 12 1 0 -2.150667 0.953249 0.000000 13 9 0 1.531001 2.319917 0.000000 14 1 0 -0.429444 2.703344 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0089757 1.5131135 1.1620737 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.7068042345 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 7.24D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/324221/Gau-18722.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000678 Ang= 0.08 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") 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") 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) = -369.899508286 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0092 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 -0.000170843 0.000000000 -0.000428335 2 6 0.000213425 0.000000000 0.000847315 3 6 -0.000120935 0.000000000 -0.000039129 4 6 -0.000080127 0.000000000 -0.000071668 5 6 -0.000011261 0.000000000 -0.000093525 6 6 0.000096692 0.000000000 -0.000018034 7 6 0.000029981 0.000000000 -0.000216753 8 1 0.000018298 0.000000000 0.000134125 9 1 -0.000006149 0.000000000 -0.000016902 10 1 -0.000002976 0.000000000 -0.000029816 11 1 0.000013130 0.000000000 -0.000025533 12 1 0.000011592 0.000000000 0.000070411 13 9 0.000044391 0.000000000 -0.000108851 14 1 -0.000035216 0.000000000 -0.000003306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847315 RMS 0.000162629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536154 RMS 0.000089738 Search for a local minimum. Step number 5 out of a maximum of 73 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= -9.20D-06 DEPred=-1.12D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 9.93D-03 DXNew= 8.4853D-01 2.9794D-02 Trust test= 8.24D-01 RLast= 9.93D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01300 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.13398 0.15999 0.16000 0.16000 Eigenvalues --- 0.16048 0.16404 0.21879 0.22017 0.22949 Eigenvalues --- 0.23856 0.24875 0.34596 0.34810 0.34813 Eigenvalues --- 0.34813 0.34847 0.34927 0.35941 0.38452 Eigenvalues --- 0.39941 0.41591 0.41787 0.47492 0.50683 Eigenvalues --- 0.57406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.34761867D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83932 0.16068 Iteration 1 RMS(Cart)= 0.00030277 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60735 0.00054 0.00048 0.00078 0.00126 2.60861 R2 2.44590 0.00002 -0.00067 0.00048 -0.00019 2.44570 R3 2.05871 -0.00003 0.00013 -0.00019 -0.00006 2.05865 R4 2.70944 -0.00015 -0.00012 -0.00033 -0.00046 2.70899 R5 2.71021 -0.00013 0.00007 -0.00048 -0.00042 2.70980 R6 2.60693 -0.00015 -0.00023 0.00004 -0.00019 2.60675 R7 2.05306 -0.00003 -0.00004 -0.00003 -0.00007 2.05299 R8 2.65960 -0.00009 -0.00012 -0.00007 -0.00019 2.65941 R9 2.04967 0.00000 -0.00002 0.00003 0.00000 2.04968 R10 2.66578 -0.00011 -0.00016 -0.00008 -0.00024 2.66554 R11 2.05366 -0.00003 -0.00003 -0.00004 -0.00007 2.05358 R12 2.60301 -0.00011 -0.00021 0.00014 -0.00007 2.60294 R13 2.04992 0.00000 -0.00003 0.00002 0.00000 2.04992 R14 2.05060 -0.00008 -0.00006 -0.00015 -0.00021 2.05038 A1 2.12515 0.00018 0.00083 -0.00013 0.00070 2.12584 A2 2.17563 -0.00007 -0.00064 0.00017 -0.00047 2.17516 A3 1.98241 -0.00011 -0.00019 -0.00004 -0.00022 1.98218 A4 2.05745 0.00006 0.00005 0.00020 0.00024 2.05769 A5 2.12117 -0.00013 0.00001 -0.00060 -0.00059 2.12058 A6 2.10457 0.00007 -0.00005 0.00040 0.00034 2.10491 A7 2.08229 -0.00003 -0.00001 -0.00015 -0.00016 2.08213 A8 2.09079 0.00009 0.00029 0.00024 0.00053 2.09132 A9 2.11011 -0.00006 -0.00028 -0.00009 -0.00037 2.10974 A10 2.08366 0.00000 0.00004 -0.00002 0.00002 2.08369 A11 2.10413 -0.00002 -0.00012 -0.00005 -0.00017 2.10396 A12 2.09539 0.00003 0.00007 0.00007 0.00015 2.09554 A13 2.12961 0.00001 0.00003 -0.00006 -0.00002 2.12959 A14 2.07713 0.00000 -0.00007 0.00011 0.00004 2.07717 A15 2.07645 -0.00001 0.00004 -0.00005 -0.00001 2.07643 A16 2.08880 0.00000 -0.00005 0.00009 0.00004 2.08884 A17 2.09221 0.00002 0.00013 -0.00002 0.00011 2.09232 A18 2.10218 -0.00002 -0.00009 -0.00007 -0.00015 2.10202 A19 2.07743 -0.00005 0.00003 -0.00026 -0.00023 2.07721 A20 2.08831 0.00013 0.00039 0.00039 0.00078 2.08909 A21 2.11744 -0.00008 -0.00042 -0.00013 -0.00055 2.11689 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-7.194419D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023223 0.000000 0.159440 2 6 0 -0.014196 0.000000 1.539347 3 6 0 1.234097 0.000000 2.244175 4 6 0 1.230403 0.000000 3.623601 5 6 0 0.002336 0.000000 4.310874 6 6 0 -1.234319 0.000000 3.632406 7 6 0 -1.256710 0.000000 2.255174 8 1 0 -2.192960 0.000000 1.706818 9 1 0 -2.160540 0.000000 4.197072 10 1 0 0.006513 0.000000 5.397576 11 1 0 2.163022 0.000000 4.177380 12 1 0 2.167988 0.000000 1.689106 13 9 0 -1.057801 0.000000 -0.552154 14 1 0 0.936092 0.000000 -0.435066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380414 0.000000 3 C 2.410879 1.433533 0.000000 4 C 3.668473 2.427579 1.379431 0.000000 5 C 4.151487 2.771576 2.405926 1.407300 0.000000 6 C 3.693631 2.422725 2.832007 2.464738 1.410544 7 C 2.455673 1.433963 2.490831 2.838719 2.410623 8 H 2.702933 2.185191 3.468930 3.923452 3.405941 9 H 4.590348 3.416181 3.916295 3.439093 2.165868 10 H 5.238163 3.858285 3.383918 2.155202 1.086710 11 H 4.552207 3.420453 2.144804 1.084643 2.164806 12 H 2.634368 2.187317 1.086395 2.149729 3.400547 13 F 1.294210 2.337411 3.615557 4.761597 4.977242 14 H 1.089388 2.191199 2.695763 4.069324 4.836925 6 7 8 9 10 6 C 0.000000 7 C 1.377415 0.000000 8 H 2.151019 1.085015 0.000000 9 H 1.084773 2.141934 2.490466 0.000000 10 H 2.157658 3.386802 4.296438 2.477363 0.000000 11 H 3.440774 3.922939 5.007820 4.323607 2.477783 12 H 3.918177 3.471166 4.360984 5.002604 4.292403 13 F 4.188282 2.814365 2.528149 4.875570 6.044175 14 H 4.610316 3.470702 3.791917 5.571879 5.906253 11 12 13 14 11 H 0.000000 12 H 2.488279 0.000000 13 F 5.722080 3.927972 0.000000 14 H 4.772842 2.455539 1.997328 0.000000 Stoichiometry C7H6F(1+) Framework group CS[SG(C7H6F)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307848 1.900199 0.000000 2 6 0 0.000000 0.554549 0.000000 3 6 0 -1.384614 0.183252 0.000000 4 6 0 -1.725003 -1.153522 0.000000 5 6 0 -0.707102 -2.125310 0.000000 6 6 0 0.659669 -1.776638 0.000000 7 6 0 1.024772 -0.448493 0.000000 8 1 0 2.068182 -0.150916 0.000000 9 1 0 1.415830 -2.554425 0.000000 10 1 0 -0.982121 -3.176644 0.000000 11 1 0 -2.766250 -1.457256 0.000000 12 1 0 -2.150597 0.953657 0.000000 13 9 0 1.532165 2.319757 0.000000 14 1 0 -0.427943 2.703553 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0098171 1.5127993 1.1619337 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.7036771306 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 7.23D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/324221/Gau-18722.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000217 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (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") 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) = -369.899509092 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0092 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 -0.000001073 0.000000000 0.000067788 2 6 0.000041344 0.000000000 0.000029289 3 6 -0.000021133 0.000000000 -0.000038313 4 6 -0.000005384 0.000000000 -0.000010951 5 6 -0.000014261 0.000000000 -0.000009352 6 6 0.000010842 0.000000000 0.000015507 7 6 0.000006442 0.000000000 -0.000057926 8 1 -0.000009487 0.000000000 0.000026530 9 1 0.000000966 0.000000000 -0.000000891 10 1 0.000000708 0.000000000 -0.000002024 11 1 0.000003500 0.000000000 -0.000009462 12 1 0.000002948 0.000000000 0.000010659 13 9 -0.000012188 0.000000000 -0.000007127 14 1 -0.000003224 0.000000000 -0.000013727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067788 RMS 0.000018705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047076 RMS 0.000012156 Search for a local minimum. Step number 6 out of a maximum of 73 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= -8.06D-07 DEPred=-7.19D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.23D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01300 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.13547 0.15648 0.16000 0.16003 Eigenvalues --- 0.16027 0.16062 0.21816 0.21965 0.22868 Eigenvalues --- 0.23271 0.24669 0.34644 0.34810 0.34813 Eigenvalues --- 0.34813 0.34848 0.34919 0.36336 0.38457 Eigenvalues --- 0.40208 0.41747 0.41959 0.48320 0.52944 Eigenvalues --- 0.58726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.70309511D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05151 -0.04594 -0.00557 Iteration 1 RMS(Cart)= 0.00007706 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.35D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60861 -0.00005 0.00005 -0.00012 -0.00007 2.60854 R2 2.44570 0.00001 0.00001 0.00000 0.00002 2.44572 R3 2.05865 0.00001 -0.00001 0.00003 0.00002 2.05866 R4 2.70899 -0.00004 -0.00002 -0.00009 -0.00011 2.70888 R5 2.70980 -0.00001 -0.00002 -0.00001 -0.00003 2.70976 R6 2.60675 -0.00001 0.00000 -0.00002 -0.00003 2.60672 R7 2.05299 0.00000 0.00000 -0.00001 -0.00001 2.05298 R8 2.65941 0.00000 -0.00001 0.00002 0.00002 2.65943 R9 2.04968 0.00000 0.00000 -0.00001 0.00000 2.04967 R10 2.66554 -0.00002 -0.00001 -0.00004 -0.00004 2.66550 R11 2.05358 0.00000 0.00000 0.00000 -0.00001 2.05358 R12 2.60294 0.00000 0.00000 0.00000 0.00001 2.60294 R13 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R14 2.05038 0.00000 -0.00001 -0.00001 -0.00002 2.05036 A1 2.12584 0.00000 0.00001 -0.00002 -0.00001 2.12583 A2 2.17516 0.00001 0.00000 0.00007 0.00007 2.17523 A3 1.98218 -0.00001 -0.00001 -0.00006 -0.00006 1.98212 A4 2.05769 0.00001 0.00001 0.00002 0.00003 2.05773 A5 2.12058 -0.00003 -0.00003 -0.00011 -0.00014 2.12044 A6 2.10491 0.00003 0.00002 0.00008 0.00010 2.10502 A7 2.08213 -0.00001 -0.00001 -0.00006 -0.00007 2.08206 A8 2.09132 0.00002 0.00002 0.00011 0.00013 2.09145 A9 2.10974 -0.00001 -0.00001 -0.00005 -0.00006 2.10968 A10 2.08369 0.00000 0.00000 0.00002 0.00002 2.08371 A11 2.10396 -0.00001 0.00000 -0.00006 -0.00006 2.10390 A12 2.09554 0.00000 0.00001 0.00003 0.00004 2.09558 A13 2.12959 0.00000 0.00000 0.00001 0.00000 2.12959 A14 2.07717 0.00000 0.00000 0.00001 0.00001 2.07718 A15 2.07643 0.00000 0.00000 -0.00002 -0.00002 2.07641 A16 2.08884 -0.00001 0.00000 -0.00002 -0.00002 2.08883 A17 2.09232 0.00001 0.00000 0.00003 0.00003 2.09235 A18 2.10202 0.00000 0.00000 -0.00001 -0.00001 2.10201 A19 2.07721 -0.00001 -0.00001 -0.00003 -0.00005 2.07716 A20 2.08909 0.00003 0.00003 0.00018 0.00020 2.08929 A21 2.11689 -0.00002 -0.00001 -0.00014 -0.00016 2.11673 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.685207D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3804 -DE/DX = 0.0 ! ! R2 R(1,13) 1.2942 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4335 -DE/DX = 0.0 ! ! R5 R(2,7) 1.434 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3794 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4073 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4105 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3774 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0848 -DE/DX = 0.0 ! ! R14 R(7,8) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,13) 121.8019 -DE/DX = 0.0 ! ! A2 A(2,1,14) 124.6275 -DE/DX = 0.0 ! ! A3 A(13,1,14) 113.5706 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.8972 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.5001 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.6027 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2971 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.8238 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.8791 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3865 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.548 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0656 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0164 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.0128 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.9708 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.682 -DE/DX = 0.0 ! ! A17 A(5,6,9) 119.8811 -DE/DX = 0.0 ! ! A18 A(7,6,9) 120.437 -DE/DX = 0.0 ! ! A19 A(2,7,6) 119.0153 -DE/DX = 0.0 ! ! A20 A(2,7,8) 119.696 -DE/DX = 0.0 ! ! A21 A(6,7,8) 121.2887 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) -180.0 -DE/DX = 0.0 ! ! D10 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D12 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D28 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023223 0.000000 0.159440 2 6 0 -0.014196 0.000000 1.539347 3 6 0 1.234097 0.000000 2.244175 4 6 0 1.230403 0.000000 3.623601 5 6 0 0.002336 0.000000 4.310874 6 6 0 -1.234319 0.000000 3.632406 7 6 0 -1.256710 0.000000 2.255174 8 1 0 -2.192960 0.000000 1.706818 9 1 0 -2.160540 0.000000 4.197072 10 1 0 0.006513 0.000000 5.397576 11 1 0 2.163022 0.000000 4.177380 12 1 0 2.167988 0.000000 1.689106 13 9 0 -1.057801 0.000000 -0.552154 14 1 0 0.936092 0.000000 -0.435066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380414 0.000000 3 C 2.410879 1.433533 0.000000 4 C 3.668473 2.427579 1.379431 0.000000 5 C 4.151487 2.771576 2.405926 1.407300 0.000000 6 C 3.693631 2.422725 2.832007 2.464738 1.410544 7 C 2.455673 1.433963 2.490831 2.838719 2.410623 8 H 2.702933 2.185191 3.468930 3.923452 3.405941 9 H 4.590348 3.416181 3.916295 3.439093 2.165868 10 H 5.238163 3.858285 3.383918 2.155202 1.086710 11 H 4.552207 3.420453 2.144804 1.084643 2.164806 12 H 2.634368 2.187317 1.086395 2.149729 3.400547 13 F 1.294210 2.337411 3.615557 4.761597 4.977242 14 H 1.089388 2.191199 2.695763 4.069324 4.836925 6 7 8 9 10 6 C 0.000000 7 C 1.377415 0.000000 8 H 2.151019 1.085015 0.000000 9 H 1.084773 2.141934 2.490466 0.000000 10 H 2.157658 3.386802 4.296438 2.477363 0.000000 11 H 3.440774 3.922939 5.007820 4.323607 2.477783 12 H 3.918177 3.471166 4.360984 5.002604 4.292403 13 F 4.188282 2.814365 2.528149 4.875570 6.044175 14 H 4.610316 3.470702 3.791917 5.571879 5.906253 11 12 13 14 11 H 0.000000 12 H 2.488279 0.000000 13 F 5.722080 3.927972 0.000000 14 H 4.772842 2.455539 1.997328 0.000000 Stoichiometry C7H6F(1+) Framework group CS[SG(C7H6F)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307848 1.900199 0.000000 2 6 0 0.000000 0.554549 0.000000 3 6 0 -1.384614 0.183252 0.000000 4 6 0 -1.725003 -1.153522 0.000000 5 6 0 -0.707102 -2.125310 0.000000 6 6 0 0.659669 -1.776638 0.000000 7 6 0 1.024772 -0.448493 0.000000 8 1 0 2.068182 -0.150916 0.000000 9 1 0 1.415830 -2.554425 0.000000 10 1 0 -0.982121 -3.176644 0.000000 11 1 0 -2.766250 -1.457256 0.000000 12 1 0 -2.150597 0.953657 0.000000 13 9 0 1.532165 2.319757 0.000000 14 1 0 -0.427943 2.703553 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0098171 1.5127993 1.1619337 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.95946 -10.54020 -10.42284 -10.41756 -10.41393 Alpha occ. eigenvalues -- -10.41309 -10.39144 -10.39137 -1.48035 -1.07337 Alpha occ. eigenvalues -- -0.99480 -0.95686 -0.89247 -0.81790 -0.81052 Alpha occ. eigenvalues -- -0.74709 -0.74425 -0.70103 -0.68935 -0.64907 Alpha occ. eigenvalues -- -0.64148 -0.62776 -0.59587 -0.57556 -0.55720 Alpha occ. eigenvalues -- -0.54562 -0.48201 -0.45837 Alpha virt. eigenvalues -- -0.31883 -0.19875 -0.17293 -0.07643 -0.06599 Alpha virt. eigenvalues -- -0.06113 -0.03867 -0.01878 -0.01600 0.02214 Alpha virt. eigenvalues -- 0.03362 0.07019 0.10843 0.11878 0.14490 Alpha virt. eigenvalues -- 0.18524 0.27819 0.29596 0.31394 0.32008 Alpha virt. eigenvalues -- 0.33705 0.34648 0.36601 0.39339 0.39923 Alpha virt. eigenvalues -- 0.40245 0.42029 0.43203 0.44021 0.44314 Alpha virt. eigenvalues -- 0.47084 0.50427 0.57012 0.61150 0.63697 Alpha virt. eigenvalues -- 0.65169 0.65849 0.68767 0.69989 0.72277 Alpha virt. eigenvalues -- 0.74938 0.78144 0.78795 0.80595 0.89469 Alpha virt. eigenvalues -- 0.91778 0.95675 0.96983 0.99545 1.02095 Alpha virt. eigenvalues -- 1.04377 1.10238 1.13312 1.21833 1.22371 Alpha virt. eigenvalues -- 1.23049 1.23941 1.26363 1.28614 1.29470 Alpha virt. eigenvalues -- 1.31149 1.49300 1.55467 1.56856 1.57107 Alpha virt. eigenvalues -- 1.62706 1.68672 1.71120 1.73988 1.74343 Alpha virt. eigenvalues -- 1.76465 1.76819 1.81075 1.85511 1.93441 Alpha virt. eigenvalues -- 1.94529 1.95274 1.99727 2.03467 2.04509 Alpha virt. eigenvalues -- 2.10673 2.14454 2.15347 2.29064 2.33670 Alpha virt. eigenvalues -- 2.37358 2.40444 2.44669 2.51093 2.52602 Alpha virt. eigenvalues -- 2.52829 2.64298 2.69751 2.84199 2.96977 Alpha virt. eigenvalues -- 3.18820 3.84920 3.87759 3.91493 3.93481 Alpha virt. eigenvalues -- 4.11471 4.18602 4.44649 4.52707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.747114 0.389270 -0.029553 0.004665 0.000134 0.007160 2 C 0.389270 4.923575 0.446095 -0.021374 -0.028557 -0.024325 3 C -0.029553 0.446095 4.934733 0.543237 -0.034819 -0.034914 4 C 0.004665 -0.021374 0.543237 4.833629 0.514981 -0.029166 5 C 0.000134 -0.028557 -0.034819 0.514981 4.843798 0.505598 6 C 0.007160 -0.024325 -0.034914 -0.029166 0.505598 4.852714 7 C -0.038411 0.437094 -0.050371 -0.033604 -0.032986 0.530303 8 H -0.006553 -0.043563 0.003658 0.000138 0.003834 -0.027658 9 H -0.000147 0.003138 0.000530 0.003478 -0.033583 0.367957 10 H 0.000001 0.000414 0.004483 -0.034958 0.364046 -0.034920 11 H -0.000141 0.003152 -0.032527 0.367920 -0.033354 0.003532 12 H -0.004991 -0.044722 0.363205 -0.028199 0.003972 0.000119 13 F 0.332316 -0.043436 0.001345 -0.000037 -0.000003 0.000505 14 H 0.365725 -0.067329 -0.000748 0.000045 -0.000013 -0.000032 7 8 9 10 11 12 1 C -0.038411 -0.006553 -0.000147 0.000001 -0.000141 -0.004991 2 C 0.437094 -0.043563 0.003138 0.000414 0.003152 -0.044722 3 C -0.050371 0.003658 0.000530 0.004483 -0.032527 0.363205 4 C -0.033604 0.000138 0.003478 -0.034958 0.367920 -0.028199 5 C -0.032986 0.003834 -0.033583 0.364046 -0.033354 0.003972 6 C 0.530303 -0.027658 0.367957 -0.034920 0.003532 0.000119 7 C 4.944816 0.365219 -0.032587 0.004312 0.000447 0.003521 8 H 0.365219 0.477569 -0.003663 -0.000118 0.000011 -0.000084 9 H -0.032587 -0.003663 0.477097 -0.004040 -0.000103 0.000011 10 H 0.004312 -0.000118 -0.004040 0.476004 -0.004093 -0.000124 11 H 0.000447 0.000011 -0.000103 -0.004093 0.477698 -0.003891 12 H 0.003521 -0.000084 0.000011 -0.000124 -0.003891 0.488924 13 F 0.005903 0.005013 0.000000 0.000000 0.000000 0.000028 14 H 0.005247 0.000181 0.000002 0.000000 -0.000003 0.003950 13 14 1 C 0.332316 0.365725 2 C -0.043436 -0.067329 3 C 0.001345 -0.000748 4 C -0.000037 0.000045 5 C -0.000003 -0.000013 6 C 0.000505 -0.000032 7 C 0.005903 0.005247 8 H 0.005013 0.000181 9 H 0.000000 0.000002 10 H 0.000000 0.000000 11 H 0.000000 -0.000003 12 H 0.000028 0.003950 13 F 8.866436 -0.033146 14 H -0.033146 0.477791 Mulliken charges: 1 1 C 0.233410 2 C 0.070568 3 C -0.114354 4 C -0.120756 5 C -0.073047 6 C -0.116874 7 C -0.108903 8 H 0.226017 9 H 0.221909 10 H 0.228993 11 H 0.221352 12 H 0.218281 13 F -0.134925 14 H 0.248330 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.481739 2 C 0.070568 3 C 0.103927 4 C 0.100596 5 C 0.155945 6 C 0.105035 7 C 0.117114 13 F -0.134925 Electronic spatial extent (au): = 918.4460 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3930 Y= 0.1398 Z= 0.0000 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3701 YY= -20.5895 ZZ= -44.8949 XY= 0.6160 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9147 YY= 11.6954 ZZ= -12.6101 XY= 0.6160 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9430 YYY= 9.9473 ZZZ= 0.0000 XYY= -3.9389 XXY= -2.1634 XXZ= 0.0000 XZZ= 5.2261 YZZ= 8.8129 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.1274 YYYY= -509.4243 ZZZZ= -42.4359 XXXY= -70.5183 XXXZ= 0.0000 YYYX= -74.8000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -146.5892 XXZZ= -74.9357 YYZZ= -121.8840 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.3094 N-N= 3.297036771306D+02 E-N=-1.510515371675D+03 KE= 3.665412246669D+02 Symmetry A' KE= 3.539853117694D+02 Symmetry A" KE= 1.255591289745D+01 B after Tr= -0.013057 0.000000 -0.018245 Rot= 1.000000 0.000000 -0.000665 0.000000 Ang= -0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,7,D9,0 F,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.38041448 B2=1.4335335 B3=1.37943054 B4=1.40729987 B5=1.41054423 B6=1.3774147 B7=1.08501511 B8=1.08477305 B9=1.08670989 B10=1.08464289 B11=1.08639521 B12=1.29421005 B13=1.08938836 A1=117.89720303 A2=119.29710294 A3=119.38648052 A4=122.01639431 A5=119.68198775 A6=121.28868105 A7=119.8810585 A8=119.01281016 A9=120.54796567 A10=119.82383678 A11=121.80193207 A12=124.62750555 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C7H6F1(1+)\AVANAARTSEN\23-Ja n-2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Benzyl fluorid e cation\\1,1\C,0.0259868879,-0.0000000038,0.1596409448\C,-0.011432632 4,0.0000000122,1.5395481561\C,1.2368603637,0.0000000195,2.2443764229\C ,1.2331663757,0.0000000354,3.6238020148\C,0.0050994546,0.0000000442,4. 3110752992\C,-1.2315558058,0.0000000372,3.6326073171\C,-1.2539467793,0 .0000000213,2.2553746194\H,-2.1901965365,0.0000000156,1.7070187229\H,- 2.1577764378,0.0000000443,4.1972735068\H,0.0092766125,0.0000000567,5.3 977771656\H,2.1657855106,0.0000000412,4.1775815279\H,2.1707515762,0.00 00000125,1.6893072748\F,-1.0550375276,-0.0000000113,-0.5519529416\H,0. 9388559884,-0.0000000113,-0.4348647402\\Version=EM64L-G09RevD.01\State =1-A'\HF=-369.8995091\RMSD=5.204e-09\RMSF=1.871e-05\Dipole=0.5444416,0 .,0.0833784\Quadrupole=0.9572491,-9.3752765,8.4180274,0.,-1.5344546,0. 0000002\PG=CS [SG(C7H6F1)]\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 3 minutes 4.7 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 14:51:33 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/324221/Gau-18722.chk" ---------------------- Benzyl fluoride cation ---------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0232232784,-0.0000000038,0.1594398527 C,0,-0.0141962419,0.0000000122,1.539347064 C,0,1.2340967541,0.0000000195,2.2441753307 C,0,1.2304027662,0.0000000354,3.6236009227 C,0,0.002335845,0.0000000442,4.310874207 C,0,-1.2343194154,0.0000000372,3.6324062249 C,0,-1.2567103889,0.0000000213,2.2551735272 H,0,-2.1929601461,0.0000000156,1.7068176307 H,0,-2.1605400474,0.0000000443,4.1970724146 H,0,0.006513003,0.0000000567,5.3975760734 H,0,2.163021901,0.0000000412,4.1773804357 H,0,2.1679879666,0.0000000124,1.6891061826 F,0,-1.0578011372,-0.0000000113,-0.5521540338 H,0,0.9360923788,-0.0000000113,-0.4350658324 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3804 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.2942 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4335 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.434 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3794 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0864 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4073 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0846 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4105 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3774 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 121.8019 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 124.6275 calculate D2E/DX2 analytically ! ! A3 A(13,1,14) 113.5706 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8972 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.5001 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.6027 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2971 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.8238 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.8791 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3865 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.548 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0656 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.0164 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.0128 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 118.9708 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.682 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 119.8811 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 120.437 calculate D2E/DX2 analytically ! ! A19 A(2,7,6) 119.0153 calculate D2E/DX2 analytically ! ! A20 A(2,7,8) 119.696 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 121.2887 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) -180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,6) -180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.023223 0.000000 0.159440 2 6 0 -0.014196 0.000000 1.539347 3 6 0 1.234097 0.000000 2.244175 4 6 0 1.230403 0.000000 3.623601 5 6 0 0.002336 0.000000 4.310874 6 6 0 -1.234319 0.000000 3.632406 7 6 0 -1.256710 0.000000 2.255174 8 1 0 -2.192960 0.000000 1.706818 9 1 0 -2.160540 0.000000 4.197072 10 1 0 0.006513 0.000000 5.397576 11 1 0 2.163022 0.000000 4.177380 12 1 0 2.167988 0.000000 1.689106 13 9 0 -1.057801 0.000000 -0.552154 14 1 0 0.936092 0.000000 -0.435066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380414 0.000000 3 C 2.410879 1.433533 0.000000 4 C 3.668473 2.427579 1.379431 0.000000 5 C 4.151487 2.771576 2.405926 1.407300 0.000000 6 C 3.693631 2.422725 2.832007 2.464738 1.410544 7 C 2.455673 1.433963 2.490831 2.838719 2.410623 8 H 2.702933 2.185191 3.468930 3.923452 3.405941 9 H 4.590348 3.416181 3.916295 3.439093 2.165868 10 H 5.238163 3.858285 3.383918 2.155202 1.086710 11 H 4.552207 3.420453 2.144804 1.084643 2.164806 12 H 2.634368 2.187317 1.086395 2.149729 3.400547 13 F 1.294210 2.337411 3.615557 4.761597 4.977242 14 H 1.089388 2.191199 2.695763 4.069324 4.836925 6 7 8 9 10 6 C 0.000000 7 C 1.377415 0.000000 8 H 2.151019 1.085015 0.000000 9 H 1.084773 2.141934 2.490466 0.000000 10 H 2.157658 3.386802 4.296438 2.477363 0.000000 11 H 3.440774 3.922939 5.007820 4.323607 2.477783 12 H 3.918177 3.471166 4.360984 5.002604 4.292403 13 F 4.188282 2.814365 2.528149 4.875570 6.044175 14 H 4.610316 3.470702 3.791917 5.571879 5.906253 11 12 13 14 11 H 0.000000 12 H 2.488279 0.000000 13 F 5.722080 3.927972 0.000000 14 H 4.772842 2.455539 1.997328 0.000000 Stoichiometry C7H6F(1+) Framework group CS[SG(C7H6F)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307848 1.900199 0.000000 2 6 0 0.000000 0.554549 0.000000 3 6 0 -1.384614 0.183252 0.000000 4 6 0 -1.725003 -1.153522 0.000000 5 6 0 -0.707102 -2.125310 0.000000 6 6 0 0.659669 -1.776638 0.000000 7 6 0 1.024772 -0.448493 0.000000 8 1 0 2.068182 -0.150916 0.000000 9 1 0 1.415830 -2.554425 0.000000 10 1 0 -0.982121 -3.176644 0.000000 11 1 0 -2.766250 -1.457256 0.000000 12 1 0 -2.150597 0.953657 0.000000 13 9 0 1.532165 2.319757 0.000000 14 1 0 -0.427943 2.703553 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0098171 1.5127993 1.1619337 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.7036771306 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 7.23D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/324221/Gau-18722.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") 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') 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) = -369.899509092 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.47D-15 2.22D-09 XBig12= 2.21D+02 1.19D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.47D-15 2.22D-09 XBig12= 2.56D+01 7.51D-01. 42 vectors produced by pass 2 Test12= 6.47D-15 2.22D-09 XBig12= 2.75D-01 8.70D-02. 42 vectors produced by pass 3 Test12= 6.47D-15 2.22D-09 XBig12= 4.91D-04 3.45D-03. 42 vectors produced by pass 4 Test12= 6.47D-15 2.22D-09 XBig12= 4.13D-07 8.49D-05. 29 vectors produced by pass 5 Test12= 6.47D-15 2.22D-09 XBig12= 2.15D-10 1.85D-06. 4 vectors produced by pass 6 Test12= 6.47D-15 2.22D-09 XBig12= 1.05D-13 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 243 with 45 vectors. Isotropic polarizability for W= 0.000000 69.96 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.95946 -10.54020 -10.42284 -10.41756 -10.41393 Alpha occ. eigenvalues -- -10.41309 -10.39144 -10.39137 -1.48035 -1.07337 Alpha occ. eigenvalues -- -0.99480 -0.95686 -0.89247 -0.81790 -0.81052 Alpha occ. eigenvalues -- -0.74709 -0.74425 -0.70103 -0.68935 -0.64907 Alpha occ. eigenvalues -- -0.64148 -0.62776 -0.59587 -0.57556 -0.55720 Alpha occ. eigenvalues -- -0.54562 -0.48201 -0.45837 Alpha virt. eigenvalues -- -0.31883 -0.19875 -0.17293 -0.07643 -0.06599 Alpha virt. eigenvalues -- -0.06113 -0.03867 -0.01878 -0.01600 0.02214 Alpha virt. eigenvalues -- 0.03362 0.07019 0.10843 0.11878 0.14490 Alpha virt. eigenvalues -- 0.18524 0.27819 0.29596 0.31394 0.32008 Alpha virt. eigenvalues -- 0.33705 0.34648 0.36601 0.39339 0.39923 Alpha virt. eigenvalues -- 0.40245 0.42029 0.43203 0.44021 0.44314 Alpha virt. eigenvalues -- 0.47084 0.50427 0.57012 0.61150 0.63697 Alpha virt. eigenvalues -- 0.65169 0.65849 0.68767 0.69989 0.72277 Alpha virt. eigenvalues -- 0.74938 0.78144 0.78795 0.80595 0.89469 Alpha virt. eigenvalues -- 0.91778 0.95675 0.96983 0.99545 1.02095 Alpha virt. eigenvalues -- 1.04377 1.10238 1.13312 1.21833 1.22371 Alpha virt. eigenvalues -- 1.23049 1.23941 1.26363 1.28614 1.29470 Alpha virt. eigenvalues -- 1.31149 1.49300 1.55467 1.56856 1.57107 Alpha virt. eigenvalues -- 1.62706 1.68672 1.71120 1.73988 1.74343 Alpha virt. eigenvalues -- 1.76465 1.76819 1.81075 1.85511 1.93441 Alpha virt. eigenvalues -- 1.94529 1.95274 1.99727 2.03467 2.04509 Alpha virt. eigenvalues -- 2.10673 2.14454 2.15347 2.29064 2.33670 Alpha virt. eigenvalues -- 2.37358 2.40444 2.44669 2.51093 2.52602 Alpha virt. eigenvalues -- 2.52829 2.64298 2.69751 2.84199 2.96977 Alpha virt. eigenvalues -- 3.18820 3.84920 3.87759 3.91493 3.93481 Alpha virt. eigenvalues -- 4.11471 4.18602 4.44649 4.52707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.747115 0.389270 -0.029553 0.004665 0.000134 0.007160 2 C 0.389270 4.923575 0.446095 -0.021374 -0.028557 -0.024325 3 C -0.029553 0.446095 4.934733 0.543237 -0.034819 -0.034914 4 C 0.004665 -0.021374 0.543237 4.833629 0.514981 -0.029166 5 C 0.000134 -0.028557 -0.034819 0.514981 4.843798 0.505598 6 C 0.007160 -0.024325 -0.034914 -0.029166 0.505598 4.852714 7 C -0.038411 0.437094 -0.050371 -0.033604 -0.032986 0.530303 8 H -0.006553 -0.043563 0.003658 0.000138 0.003834 -0.027658 9 H -0.000147 0.003138 0.000530 0.003478 -0.033583 0.367957 10 H 0.000001 0.000414 0.004483 -0.034959 0.364046 -0.034920 11 H -0.000141 0.003152 -0.032527 0.367920 -0.033354 0.003532 12 H -0.004991 -0.044722 0.363205 -0.028199 0.003972 0.000119 13 F 0.332316 -0.043436 0.001345 -0.000037 -0.000003 0.000505 14 H 0.365725 -0.067329 -0.000748 0.000045 -0.000013 -0.000032 7 8 9 10 11 12 1 C -0.038411 -0.006553 -0.000147 0.000001 -0.000141 -0.004991 2 C 0.437094 -0.043563 0.003138 0.000414 0.003152 -0.044722 3 C -0.050371 0.003658 0.000530 0.004483 -0.032527 0.363205 4 C -0.033604 0.000138 0.003478 -0.034959 0.367920 -0.028199 5 C -0.032986 0.003834 -0.033583 0.364046 -0.033354 0.003972 6 C 0.530303 -0.027658 0.367957 -0.034920 0.003532 0.000119 7 C 4.944816 0.365219 -0.032587 0.004312 0.000447 0.003521 8 H 0.365219 0.477570 -0.003663 -0.000118 0.000011 -0.000084 9 H -0.032587 -0.003663 0.477097 -0.004040 -0.000103 0.000011 10 H 0.004312 -0.000118 -0.004040 0.476004 -0.004093 -0.000124 11 H 0.000447 0.000011 -0.000103 -0.004093 0.477698 -0.003891 12 H 0.003521 -0.000084 0.000011 -0.000124 -0.003891 0.488924 13 F 0.005903 0.005013 0.000000 0.000000 0.000000 0.000028 14 H 0.005247 0.000181 0.000002 0.000000 -0.000003 0.003950 13 14 1 C 0.332316 0.365725 2 C -0.043436 -0.067329 3 C 0.001345 -0.000748 4 C -0.000037 0.000045 5 C -0.000003 -0.000013 6 C 0.000505 -0.000032 7 C 0.005903 0.005247 8 H 0.005013 0.000181 9 H 0.000000 0.000002 10 H 0.000000 0.000000 11 H 0.000000 -0.000003 12 H 0.000028 0.003950 13 F 8.866436 -0.033146 14 H -0.033146 0.477791 Mulliken charges: 1 1 C 0.233409 2 C 0.070568 3 C -0.114354 4 C -0.120756 5 C -0.073047 6 C -0.116874 7 C -0.108903 8 H 0.226017 9 H 0.221909 10 H 0.228993 11 H 0.221352 12 H 0.218281 13 F -0.134925 14 H 0.248330 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.481739 2 C 0.070568 3 C 0.103927 4 C 0.100596 5 C 0.155945 6 C 0.105035 7 C 0.117114 13 F -0.134925 APT charges: 1 1 C 1.089563 2 C -0.506255 3 C 0.231957 4 C -0.232248 5 C 0.344527 6 C -0.222805 7 C 0.198042 8 H 0.097146 9 H 0.093734 10 H 0.094880 11 H 0.095857 12 H 0.084440 13 F -0.474994 14 H 0.106157 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.195720 2 C -0.506255 3 C 0.316397 4 C -0.136391 5 C 0.439407 6 C -0.129071 7 C 0.295188 13 F -0.474994 Electronic spatial extent (au): = 918.4460 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3930 Y= 0.1398 Z= 0.0000 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3701 YY= -20.5895 ZZ= -44.8949 XY= 0.6160 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9147 YY= 11.6953 ZZ= -12.6101 XY= 0.6160 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9430 YYY= 9.9473 ZZZ= 0.0000 XYY= -3.9389 XXY= -2.1634 XXZ= 0.0000 XZZ= 5.2261 YZZ= 8.8129 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.1274 YYYY= -509.4244 ZZZZ= -42.4359 XXXY= -70.5183 XXXZ= 0.0000 YYYX= -74.8000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -146.5892 XXZZ= -74.9357 YYZZ= -121.8840 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.3094 N-N= 3.297036771306D+02 E-N=-1.510515371823D+03 KE= 3.665412253723D+02 Symmetry A' KE= 3.539853120745D+02 Symmetry A" KE= 1.255591329781D+01 Exact polarizability: 77.872 10.466 107.522 0.000 0.000 24.489 Approx polarizability: 136.403 28.736 210.379 0.000 0.000 37.227 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 --- -0.0012 0.0003 0.0004 9.7195 16.1495 16.4584 Low frequencies --- 128.6895 213.5407 268.0268 Diagonal vibrational polarizability: 4.2841621 11.4093802 9.9671650 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 -- 128.6738 213.5405 268.0267 Red. masses -- 5.4885 6.1738 2.6751 Frc consts -- 0.0535 0.1659 0.1132 IR Inten -- 0.0108 2.3134 13.1298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.01 0.05 0.00 0.00 0.00 0.27 2 6 0.00 0.00 0.29 -0.22 0.11 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.17 -0.18 -0.03 0.00 0.00 0.00 -0.06 4 6 0.00 0.00 -0.15 0.02 -0.08 0.00 0.00 0.00 -0.14 5 6 0.00 0.00 -0.25 0.14 0.04 0.00 0.00 0.00 0.11 6 6 0.00 0.00 0.03 0.09 0.19 0.00 0.00 0.00 0.09 7 6 0.00 0.00 0.29 -0.10 0.23 0.00 0.00 0.00 -0.13 8 1 0.00 0.00 0.44 -0.15 0.37 0.00 0.00 0.00 -0.20 9 1 0.00 0.00 0.01 0.20 0.29 0.00 0.00 0.00 0.21 10 1 0.00 0.00 -0.53 0.26 0.01 0.00 0.00 0.00 0.28 11 1 0.00 0.00 -0.32 0.06 -0.23 0.00 0.00 0.00 -0.25 12 1 0.00 0.00 0.24 -0.28 -0.12 0.00 0.00 0.00 -0.06 13 9 0.00 0.00 -0.28 0.14 -0.35 0.00 0.00 0.00 -0.11 14 1 0.00 0.00 0.05 0.23 0.27 0.00 0.00 0.00 0.79 4 5 6 A" A" A' Frequencies -- 397.5226 438.2545 440.0753 Red. masses -- 2.9321 2.7039 7.2673 Frc consts -- 0.2730 0.3060 0.8292 IR Inten -- 0.1913 7.1772 0.0922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.10 -0.20 -0.19 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.24 0.09 -0.16 0.00 3 6 0.00 0.00 0.21 0.00 0.00 0.08 0.09 0.15 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 -0.20 -0.01 0.23 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 0.16 0.04 0.29 0.00 6 6 0.00 0.00 0.25 0.00 0.00 -0.06 0.12 0.06 0.00 7 6 0.00 0.00 -0.14 0.00 0.00 -0.10 0.23 0.00 0.00 8 1 0.00 0.00 -0.36 0.00 0.00 -0.41 0.21 0.07 0.00 9 1 0.00 0.00 0.49 0.00 0.00 -0.21 -0.03 -0.09 0.00 10 1 0.00 0.00 -0.33 0.00 0.00 0.42 -0.03 0.31 0.00 11 1 0.00 0.00 -0.14 0.00 0.00 -0.44 0.00 0.21 0.00 12 1 0.00 0.00 0.57 0.00 0.00 0.14 0.27 0.33 0.00 13 9 0.00 0.00 0.05 0.00 0.00 0.03 -0.24 -0.27 0.00 14 1 0.00 0.00 -0.06 0.00 0.00 -0.50 -0.27 -0.26 0.00 7 8 9 A' A' A" Frequencies -- 611.8660 636.3894 647.6575 Red. masses -- 6.5453 6.5861 1.8951 Frc consts -- 1.4438 1.5715 0.4684 IR Inten -- 2.7001 24.6713 36.7550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.19 0.28 0.00 0.00 0.00 0.01 2 6 -0.15 0.03 0.00 0.11 0.22 0.00 0.00 0.00 0.16 3 6 -0.15 0.28 0.00 0.32 0.00 0.00 0.00 0.00 -0.10 4 6 0.29 0.20 0.00 0.23 0.02 0.00 0.00 0.00 0.13 5 6 0.16 -0.03 0.00 -0.09 -0.24 0.00 0.00 0.00 -0.05 6 6 0.17 -0.32 0.00 -0.16 -0.01 0.00 0.00 0.00 0.13 7 6 -0.26 -0.18 0.00 -0.06 0.01 0.00 0.00 0.00 -0.10 8 1 -0.31 -0.01 0.00 0.02 -0.27 0.00 0.00 0.00 -0.54 9 1 0.29 -0.21 0.00 -0.04 0.10 0.00 0.00 0.00 -0.13 10 1 -0.23 0.07 0.00 -0.17 -0.23 0.00 0.00 0.00 -0.56 11 1 0.35 0.03 0.00 0.13 0.35 0.00 0.00 0.00 -0.13 12 1 -0.26 0.17 0.00 0.22 -0.10 0.00 0.00 0.00 -0.53 13 9 -0.03 0.01 0.00 -0.10 -0.19 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 -0.09 0.39 0.00 0.00 0.00 -0.09 10 11 12 A" A' A" Frequencies -- 789.7029 844.5953 847.0419 Red. masses -- 1.5571 4.7367 1.2922 Frc consts -- 0.5721 1.9908 0.5462 IR Inten -- 34.6593 3.1825 0.0909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.13 0.30 0.00 0.00 0.00 0.03 2 6 0.00 0.00 -0.13 0.01 0.12 0.00 0.00 0.00 -0.03 3 6 0.00 0.00 0.11 -0.12 -0.04 0.00 0.00 0.00 -0.09 4 6 0.00 0.00 0.00 -0.20 -0.06 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.10 0.01 0.11 0.00 0.00 0.00 0.01 6 6 0.00 0.00 -0.01 0.17 -0.21 0.00 0.00 0.00 0.05 7 6 0.00 0.00 0.09 0.21 -0.15 0.00 0.00 0.00 0.10 8 1 0.00 0.00 -0.17 0.24 -0.20 0.00 0.00 0.00 -0.54 9 1 0.00 0.00 -0.53 -0.06 -0.45 0.00 0.00 0.00 -0.50 10 1 0.00 0.00 -0.37 -0.05 0.12 0.00 0.00 0.00 -0.05 11 1 0.00 0.00 -0.61 -0.15 -0.24 0.00 0.00 0.00 0.39 12 1 0.00 0.00 -0.30 -0.13 -0.04 0.00 0.00 0.00 0.53 13 9 0.00 0.00 0.01 0.04 -0.03 0.00 0.00 0.00 -0.01 14 1 0.00 0.00 0.19 0.05 0.49 0.00 0.00 0.00 -0.02 13 14 15 A" A' A" Frequencies -- 985.5380 1004.1960 1010.3989 Red. masses -- 1.3636 5.9157 1.4422 Frc consts -- 0.7804 3.5148 0.8675 IR Inten -- 0.4671 8.8121 2.6185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 -0.12 2 6 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.07 3 6 0.00 0.00 0.08 0.30 -0.25 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 -0.05 -0.10 -0.02 0.00 0.00 0.00 -0.03 5 6 0.00 0.00 -0.07 0.09 0.34 0.00 0.00 0.00 0.07 6 6 0.00 0.00 0.01 0.07 -0.07 0.00 0.00 0.00 0.06 7 6 0.00 0.00 0.05 -0.37 -0.07 0.00 0.00 0.00 -0.10 8 1 0.00 0.00 -0.34 -0.43 0.06 0.00 0.00 0.00 0.58 9 1 0.00 0.00 0.01 0.08 -0.05 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.35 0.09 0.36 0.00 0.00 0.00 -0.33 11 1 0.00 0.00 0.39 -0.10 0.01 0.00 0.00 0.00 0.13 12 1 0.00 0.00 -0.49 0.42 -0.16 0.00 0.00 0.00 0.25 13 9 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 14 1 0.00 0.00 0.58 -0.01 0.03 0.00 0.00 0.00 0.53 16 17 18 A" A' A" Frequencies -- 1014.7272 1032.6585 1051.4368 Red. masses -- 1.4314 2.3278 1.4136 Frc consts -- 0.8684 1.4625 0.9207 IR Inten -- 1.0059 1.2428 1.1276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.09 -0.06 -0.04 0.00 0.00 0.00 0.02 4 6 0.00 0.00 0.09 0.19 -0.04 0.00 0.00 0.00 -0.09 5 6 0.00 0.00 0.01 0.05 0.17 0.00 0.00 0.00 0.14 6 6 0.00 0.00 -0.09 -0.19 0.06 0.00 0.00 0.00 -0.10 7 6 0.00 0.00 0.06 0.03 -0.07 0.00 0.00 0.00 0.02 8 1 0.00 0.00 -0.31 0.13 -0.40 0.00 0.00 0.00 -0.14 9 1 0.00 0.00 0.47 -0.47 -0.19 0.00 0.00 0.00 0.48 10 1 0.00 0.00 -0.03 0.06 0.18 0.00 0.00 0.00 -0.70 11 1 0.00 0.00 -0.49 0.31 -0.39 0.00 0.00 0.00 0.46 12 1 0.00 0.00 0.45 -0.29 -0.27 0.00 0.00 0.00 -0.12 13 9 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.46 0.00 0.02 0.00 0.00 0.00 -0.03 19 20 21 A' A' A' Frequencies -- 1130.7021 1212.7086 1220.8724 Red. masses -- 1.6226 1.1085 1.1351 Frc consts -- 1.2223 0.9605 0.9969 IR Inten -- 7.6835 5.1888 25.9289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 2 6 -0.08 -0.02 0.00 -0.03 0.00 0.00 0.01 0.03 0.00 3 6 0.03 -0.10 0.00 0.01 0.00 0.00 -0.03 -0.05 0.00 4 6 0.09 0.04 0.00 -0.01 0.04 0.00 -0.01 0.05 0.00 5 6 -0.10 0.02 0.00 0.06 -0.02 0.00 0.00 0.01 0.00 6 6 0.04 -0.05 0.00 -0.03 -0.02 0.00 0.03 0.03 0.00 7 6 0.07 0.07 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 8 1 -0.05 0.52 0.00 -0.04 0.17 0.00 0.12 -0.47 0.00 9 1 -0.13 -0.23 0.00 -0.37 -0.35 0.00 0.31 0.30 0.00 10 1 -0.55 0.14 0.00 0.64 -0.17 0.00 0.01 0.01 0.00 11 1 0.03 0.30 0.00 -0.14 0.48 0.00 -0.13 0.47 0.00 12 1 -0.23 -0.38 0.00 -0.08 -0.09 0.00 -0.39 -0.40 0.00 13 9 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.02 0.00 0.01 0.02 0.00 -0.06 -0.08 0.00 22 23 24 A' A' A' Frequencies -- 1285.2104 1318.2505 1377.6085 Red. masses -- 3.5076 1.6094 1.3689 Frc consts -- 3.4136 1.6478 1.5307 IR Inten -- 26.6702 140.3248 46.9811 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.00 -0.14 0.01 0.00 0.01 -0.04 0.00 2 6 0.19 0.21 0.00 0.11 0.01 0.00 -0.08 0.10 0.00 3 6 -0.02 0.04 0.00 -0.02 0.02 0.00 -0.01 -0.03 0.00 4 6 -0.07 -0.03 0.00 -0.02 0.02 0.00 0.00 -0.02 0.00 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 -0.02 0.00 6 6 0.02 -0.08 0.00 -0.02 -0.01 0.00 0.04 0.00 0.00 7 6 -0.04 0.09 0.00 -0.03 0.00 0.00 -0.01 0.09 0.00 8 1 -0.09 0.28 0.00 -0.10 0.25 0.00 0.17 -0.52 0.00 9 1 -0.19 -0.30 0.00 0.02 0.02 0.00 -0.28 -0.33 0.00 10 1 -0.03 0.00 0.00 0.07 -0.03 0.00 -0.29 0.06 0.00 11 1 0.00 -0.31 0.00 0.04 -0.17 0.00 -0.06 0.17 0.00 12 1 -0.48 -0.40 0.00 -0.19 -0.14 0.00 0.29 0.26 0.00 13 9 -0.17 -0.06 0.00 0.11 0.00 0.00 0.02 0.00 0.00 14 1 -0.01 -0.32 0.00 -0.72 -0.52 0.00 -0.30 -0.34 0.00 25 26 27 A' A' A' Frequencies -- 1429.3702 1488.5018 1513.1770 Red. masses -- 4.9470 2.4647 1.9600 Frc consts -- 5.9550 3.2175 2.6441 IR Inten -- 40.1733 85.2647 61.3172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.03 -0.07 0.00 -0.10 -0.04 0.00 2 6 0.26 -0.14 0.00 -0.11 0.04 0.00 0.08 -0.10 0.00 3 6 -0.21 -0.19 0.00 0.09 -0.08 0.00 0.06 0.08 0.00 4 6 -0.03 0.17 0.00 -0.06 0.23 0.00 -0.06 0.02 0.00 5 6 0.27 -0.06 0.00 -0.01 -0.04 0.00 0.00 -0.07 0.00 6 6 -0.17 -0.11 0.00 -0.05 -0.13 0.00 0.12 0.10 0.00 7 6 -0.05 0.19 0.00 0.05 0.13 0.00 -0.10 0.05 0.00 8 1 -0.01 0.03 0.00 0.18 -0.26 0.00 -0.01 -0.34 0.00 9 1 0.00 0.06 0.00 0.19 0.08 0.00 -0.40 -0.41 0.00 10 1 -0.55 0.16 0.00 0.35 -0.14 0.00 -0.19 -0.03 0.00 11 1 -0.06 0.29 0.00 0.21 -0.69 0.00 0.00 -0.22 0.00 12 1 0.20 0.21 0.00 -0.03 -0.23 0.00 -0.33 -0.30 0.00 13 9 -0.01 -0.01 0.00 0.02 0.02 0.00 0.03 0.02 0.00 14 1 0.21 0.30 0.00 0.10 0.03 0.00 0.29 0.31 0.00 28 29 30 A' A' A' Frequencies -- 1593.9255 1612.3827 1665.1678 Red. masses -- 3.6302 4.4029 5.1879 Frc consts -- 5.4339 6.7441 8.4754 IR Inten -- 15.2123 182.7859 384.3329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.00 0.22 0.30 0.00 -0.06 -0.14 0.00 2 6 -0.12 0.10 0.00 -0.13 -0.22 0.00 0.08 0.26 0.00 3 6 0.15 0.11 0.00 0.03 -0.06 0.00 -0.14 -0.24 0.00 4 6 -0.16 -0.03 0.00 -0.05 0.18 0.00 0.02 0.23 0.00 5 6 0.30 -0.06 0.00 0.05 -0.10 0.00 -0.03 -0.10 0.00 6 6 -0.16 0.04 0.00 0.05 0.16 0.00 0.11 0.22 0.00 7 6 0.09 -0.14 0.00 0.00 -0.11 0.00 -0.01 -0.28 0.00 8 1 -0.05 0.35 0.00 -0.04 0.02 0.00 -0.21 0.37 0.00 9 1 -0.06 0.17 0.00 -0.23 -0.10 0.00 -0.27 -0.12 0.00 10 1 -0.65 0.19 0.00 -0.16 -0.06 0.00 -0.03 -0.12 0.00 11 1 -0.18 -0.03 0.00 0.09 -0.29 0.00 0.17 -0.21 0.00 12 1 -0.21 -0.25 0.00 -0.02 -0.14 0.00 0.36 0.24 0.00 13 9 0.01 0.01 0.00 -0.06 -0.04 0.00 0.00 0.01 0.00 14 1 0.09 0.02 0.00 -0.59 -0.38 0.00 0.26 0.10 0.00 31 32 33 A' A' A' Frequencies -- 3215.0636 3217.9716 3220.5204 Red. masses -- 1.0928 1.0934 1.0922 Frc consts -- 6.6552 6.6710 6.6740 IR Inten -- 0.7273 2.3261 1.3490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.04 -0.05 0.00 0.02 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.04 0.00 0.02 -0.02 0.00 0.03 -0.03 0.00 4 6 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 -0.06 0.00 6 6 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.02 0.00 0.00 0.07 0.02 0.00 -0.09 -0.02 0.00 9 1 -0.05 0.05 0.00 -0.10 0.11 0.00 0.17 -0.18 0.00 10 1 -0.06 -0.23 0.00 -0.12 -0.47 0.00 0.19 0.72 0.00 11 1 0.23 0.07 0.00 0.22 0.06 0.00 -0.04 -0.02 0.00 12 1 -0.50 0.50 0.00 -0.27 0.27 0.00 -0.38 0.38 0.00 13 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.41 -0.46 0.00 -0.49 0.54 0.00 -0.19 0.21 0.00 34 35 36 A' A' A' Frequencies -- 3232.5396 3240.5634 3244.0047 Red. masses -- 1.0906 1.0959 1.0983 Frc consts -- 6.7144 6.7808 6.8100 IR Inten -- 1.8925 3.2210 1.3369 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 6 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 -0.01 0.02 0.00 0.00 -0.01 0.00 4 6 0.01 0.00 0.00 -0.07 -0.02 0.00 0.03 0.01 0.00 5 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 6 6 0.04 -0.04 0.00 -0.01 0.02 0.00 -0.04 0.05 0.00 7 6 -0.06 -0.02 0.00 -0.03 -0.01 0.00 -0.05 -0.02 0.00 8 1 0.71 0.20 0.00 0.30 0.09 0.00 0.56 0.16 0.00 9 1 -0.42 0.43 0.00 0.16 -0.17 0.00 0.49 -0.50 0.00 10 1 0.06 0.24 0.00 0.04 0.17 0.00 -0.06 -0.22 0.00 11 1 -0.14 -0.04 0.00 0.84 0.24 0.00 -0.31 -0.09 0.00 12 1 -0.03 0.03 0.00 0.16 -0.16 0.00 -0.06 0.06 0.00 13 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 9 and mass 18.99840 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 109.04535 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.240936 1192.981214 1553.222150 X 0.449344 0.893359 0.000000 Y 0.893359 -0.449344 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24043 0.07260 0.05576 Rotational constants (GHZ): 5.00982 1.51280 1.16193 Zero-point vibrational energy 290578.0 (Joules/Mol) 69.44980 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 185.13 307.24 385.63 571.95 630.55 (Kelvin) 633.17 880.34 915.62 931.83 1136.20 1215.18 1218.70 1417.97 1444.81 1453.74 1459.96 1485.76 1512.78 1626.83 1744.81 1756.56 1849.13 1896.67 1982.07 2056.54 2141.62 2177.12 2293.30 2319.86 2395.80 4625.75 4629.94 4633.60 4650.90 4662.44 4667.39 Zero-point correction= 0.110675 (Hartree/Particle) Thermal correction to Energy= 0.117010 Thermal correction to Enthalpy= 0.117954 Thermal correction to Gibbs Free Energy= 0.080068 Sum of electronic and zero-point Energies= -369.788834 Sum of electronic and thermal Energies= -369.782499 Sum of electronic and thermal Enthalpies= -369.781555 Sum of electronic and thermal Free Energies= -369.819441 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.425 24.006 79.737 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.976 Rotational 0.889 2.981 27.992 Vibrational 71.647 18.045 11.769 Vibration 1 0.611 1.925 2.966 Vibration 2 0.644 1.820 2.013 Vibration 3 0.673 1.732 1.609 Vibration 4 0.764 1.475 0.972 Vibration 5 0.798 1.387 0.832 Vibration 6 0.800 1.383 0.826 Vibration 7 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.148363D-36 -36.828673 -84.801154 Total V=0 0.119763D+15 14.078324 32.416538 Vib (Bot) 0.113340D-49 -49.945616 -115.004030 Vib (Bot) 1 0.158488D+01 0.199997 0.460510 Vib (Bot) 2 0.928781D+00 -0.032087 -0.073882 Vib (Bot) 3 0.721776D+00 -0.141597 -0.326040 Vib (Bot) 4 0.449179D+00 -0.347580 -0.800333 Vib (Bot) 5 0.395001D+00 -0.403402 -0.928866 Vib (Bot) 6 0.392798D+00 -0.405830 -0.934459 Vib (Bot) 7 0.241057D+00 -0.617880 -1.422721 Vib (V=0) 0.914916D+01 0.961381 2.213662 Vib (V=0) 1 0.216188D+01 0.334832 0.770979 Vib (V=0) 2 0.155481D+01 0.191679 0.441356 Vib (V=0) 3 0.137804D+01 0.139263 0.320665 Vib (V=0) 4 0.117213D+01 0.068977 0.158825 Vib (V=0) 5 0.113720D+01 0.055837 0.128571 Vib (V=0) 6 0.113584D+01 0.055317 0.127371 Vib (V=0) 7 0.105508D+01 0.023283 0.053612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.447575D+08 7.650866 17.616770 Rotational 0.292467D+06 5.466077 12.586106 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000974 0.000000000 0.000067895 2 6 0.000041353 0.000000000 0.000029312 3 6 -0.000021131 0.000000000 -0.000038269 4 6 -0.000005400 0.000000000 -0.000011012 5 6 -0.000014258 0.000000000 -0.000009379 6 6 0.000010865 0.000000000 0.000015488 7 6 0.000006442 0.000000000 -0.000057908 8 1 -0.000009483 0.000000000 0.000026532 9 1 0.000000967 0.000000000 -0.000000892 10 1 0.000000706 0.000000000 -0.000002027 11 1 0.000003490 0.000000000 -0.000009464 12 1 0.000002929 0.000000000 0.000010665 13 9 -0.000012283 0.000000000 -0.000007195 14 1 -0.000003224 0.000000000 -0.000013745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067895 RMS 0.000018716 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047096 RMS 0.000012165 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 --- 0.01076 0.01482 0.01496 0.01734 0.02191 Eigenvalues --- 0.02318 0.02347 0.02767 0.02827 0.03073 Eigenvalues --- 0.06364 0.11388 0.11794 0.12127 0.12801 Eigenvalues --- 0.12951 0.13253 0.17150 0.19043 0.19419 Eigenvalues --- 0.19875 0.23525 0.30807 0.34707 0.36277 Eigenvalues --- 0.36519 0.36672 0.36836 0.36919 0.37056 Eigenvalues --- 0.41089 0.43196 0.44787 0.48881 0.52953 Eigenvalues --- 0.57354 Angle between quadratic step and forces= 30.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009550 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60861 -0.00005 0.00000 -0.00008 -0.00008 2.60853 R2 2.44570 0.00001 0.00000 0.00004 0.00004 2.44574 R3 2.05865 0.00001 0.00000 0.00002 0.00002 2.05866 R4 2.70899 -0.00004 0.00000 -0.00012 -0.00012 2.70887 R5 2.70980 -0.00001 0.00000 -0.00003 -0.00003 2.70976 R6 2.60675 -0.00001 0.00000 -0.00002 -0.00002 2.60673 R7 2.05299 0.00000 0.00000 -0.00001 -0.00001 2.05298 R8 2.65941 0.00000 0.00000 0.00001 0.00001 2.65942 R9 2.04968 0.00000 0.00000 -0.00001 -0.00001 2.04967 R10 2.66554 -0.00002 0.00000 -0.00005 -0.00005 2.66549 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.60294 0.00000 0.00000 0.00002 0.00002 2.60296 R13 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R14 2.05038 0.00000 0.00000 -0.00002 -0.00002 2.05036 A1 2.12584 0.00000 0.00000 -0.00002 -0.00002 2.12582 A2 2.17516 0.00001 0.00000 0.00012 0.00012 2.17528 A3 1.98218 -0.00001 0.00000 -0.00009 -0.00009 1.98209 A4 2.05769 0.00001 0.00000 0.00007 0.00007 2.05776 A5 2.12058 -0.00003 0.00000 -0.00017 -0.00017 2.12041 A6 2.10491 0.00003 0.00000 0.00010 0.00010 2.10501 A7 2.08213 -0.00001 0.00000 -0.00007 -0.00007 2.08206 A8 2.09132 0.00002 0.00000 0.00014 0.00014 2.09146 A9 2.10974 -0.00001 0.00000 -0.00007 -0.00007 2.10967 A10 2.08369 0.00000 0.00000 0.00003 0.00003 2.08372 A11 2.10396 -0.00001 0.00000 -0.00006 -0.00006 2.10390 A12 2.09554 0.00000 0.00000 0.00003 0.00003 2.09557 A13 2.12959 0.00000 0.00000 0.00000 0.00000 2.12958 A14 2.07717 0.00000 0.00000 0.00001 0.00001 2.07717 A15 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A16 2.08884 -0.00001 0.00000 -0.00001 -0.00001 2.08883 A17 2.09232 0.00001 0.00000 0.00003 0.00003 2.09235 A18 2.10202 0.00000 0.00000 -0.00002 -0.00002 2.10200 A19 2.07721 -0.00001 0.00000 -0.00005 -0.00005 2.07716 A20 2.08909 0.00003 0.00000 0.00023 0.00023 2.08932 A21 2.11689 -0.00002 0.00000 -0.00018 -0.00018 2.11671 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.933500D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3804 -DE/DX = 0.0 ! ! R2 R(1,13) 1.2942 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4335 -DE/DX = 0.0 ! ! R5 R(2,7) 1.434 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3794 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4073 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4105 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3774 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0848 -DE/DX = 0.0 ! ! R14 R(7,8) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,13) 121.8019 -DE/DX = 0.0 ! ! A2 A(2,1,14) 124.6275 -DE/DX = 0.0 ! ! A3 A(13,1,14) 113.5706 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.8972 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.5001 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.6027 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2971 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.8238 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.8791 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3865 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.548 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0656 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0164 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.0128 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.9708 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.682 -DE/DX = 0.0 ! ! A17 A(5,6,9) 119.8811 -DE/DX = 0.0 ! ! A18 A(7,6,9) 120.437 -DE/DX = 0.0 ! ! A19 A(2,7,6) 119.0153 -DE/DX = 0.0 ! ! A20 A(2,7,8) 119.696 -DE/DX = 0.0 ! ! A21 A(6,7,8) 121.2887 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) -180.0 -DE/DX = 0.0 ! ! D10 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D12 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D28 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C7H6F1(1+)\AVANAARTSEN\23-Ja n-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\Benzyl fluoride cation\\1,1\C,0.0232232784,-0.0000000038,0.1 594398527\C,-0.0141962419,0.0000000122,1.539347064\C,1.2340967541,0.00 00000195,2.2441753307\C,1.2304027662,0.0000000354,3.6236009227\C,0.002 335845,0.0000000442,4.310874207\C,-1.2343194154,0.0000000372,3.6324062 249\C,-1.2567103889,0.0000000213,2.2551735272\H,-2.1929601461,0.000000 0156,1.7068176307\H,-2.1605400474,0.0000000443,4.1970724146\H,0.006513 003,0.0000000567,5.3975760734\H,2.163021901,0.0000000412,4.1773804357\ H,2.1679879666,0.0000000124,1.6891061826\F,-1.0578011372,-0.0000000113 ,-0.5521540338\H,0.9360923788,-0.0000000113,-0.4350658324\\Version=EM6 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7,0.02348581,0.,-0.00439784,0.00103270,0.,-0.00033920,-0.00127659,0.,0 .00103692,0.00061190,0.,0.00007328,0.00195116,0.,-0.00023251,-0.001906 49,0.,-0.00472371,0.00004430,0.,0.00002883,-0.00013430,0.,-0.00041407, -0.00005127,0.,-0.00002422,-0.00000548,0.,-0.00004685,-0.00105220,0.,- 0.00035869,-0.03015860,0.,0.01426693,-0.13523151,0.,0.15683731\\0.0000 0097,0.,-0.00006789,-0.00004135,0.,-0.00002931,0.00002113,0.,0.0000382 7,0.00000540,0.,0.00001101,0.00001426,0.,0.00000938,-0.00001087,0.,-0. 00001549,-0.00000644,0.,0.00005791,0.00000948,0.,-0.00002653,-0.000000 97,0.,0.00000089,-0.00000071,0.,0.00000203,-0.00000349,0.,0.00000946,- 0.00000293,0.,-0.00001066,0.00001228,0.,0.00000720,0.00000322,0.,0.000 01374\\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 2 minutes 36.4 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 14:54:09 2019.