Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/164710/Gau-484852.inp" -scrdir="/scratch/webmo-1704971/164710/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 484853. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Sep-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C7H5NF3(-1) para benzyne + NH2 anion ------------------------------------ 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 N 5 B8 6 A7 7 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 2 A11 7 D10 0 F 1 B13 2 A12 3 D11 0 F 1 B14 2 A13 3 D12 0 F 1 B15 2 A14 3 D13 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.52 B9 1.07 B10 1.07 B11 1.09 B12 1.09 B13 1.49 B14 1.49 B15 1.49 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 109.47122 A13 109.47122 A14 109.47122 D1 -180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 15. D8 165. D9 180. D10 -180. D11 -60. D12 180. D13 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,14) 1.49 estimate D2E/DX2 ! ! R3 R(1,15) 1.49 estimate D2E/DX2 ! ! R4 R(1,16) 1.49 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,7) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,13) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,12) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,9) 1.52 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(7,8) 1.09 estimate D2E/DX2 ! ! R15 R(9,10) 1.07 estimate D2E/DX2 ! ! R16 R(9,11) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,13) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,12) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,9) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,9) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A21 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(5,9,10) 120.0 estimate D2E/DX2 ! ! A24 A(5,9,11) 120.0 estimate D2E/DX2 ! ! A25 A(10,9,11) 113.5481 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(14,1,2,7) 120.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,13) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D17 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,9) 180.0 estimate D2E/DX2 ! ! D21 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(12,4,5,9) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(9,5,6,7) 180.0 estimate D2E/DX2 ! ! D25 D(4,5,9,10) -165.0 estimate D2E/DX2 ! ! D26 D(4,5,9,11) -15.0 estimate D2E/DX2 ! ! D27 D(6,5,9,10) 15.0 estimate D2E/DX2 ! ! D28 D(6,5,9,11) 165.0 estimate D2E/DX2 ! ! D29 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 81 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 7 0 0.000000 0.000000 5.909000 10 1 0 -0.895072 -0.239834 6.444000 11 1 0 0.895072 -0.239834 6.444000 12 1 0 2.177621 -0.000000 4.221750 13 1 0 2.177621 0.000000 1.707250 14 9 0 0.702393 1.216580 -0.496667 15 9 0 -1.404785 0.000000 -0.496667 16 9 0 0.702393 -1.216580 -0.496667 --------------------------------------------------------------------- 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 N 5.909000 4.369000 3.859238 2.550459 1.520000 10 H 6.510285 4.990781 4.707416 3.499524 2.254263 11 H 6.510285 4.990781 4.212235 2.798183 2.254263 12 H 4.750285 3.454536 2.184034 1.090000 2.184034 13 H 2.767081 2.184034 1.090000 2.184034 3.454536 14 F 1.490000 2.474153 3.052679 4.379465 5.083617 15 F 1.490000 2.474153 3.810236 4.937486 5.083617 16 F 1.490000 2.474153 3.052679 4.379465 5.083617 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 N 2.550459 3.859238 4.732519 0.000000 10 H 2.798183 4.212235 4.913171 1.070000 0.000000 11 H 3.499524 4.707416 5.651174 1.070000 1.790145 12 H 3.454536 3.939000 5.029000 2.754786 3.799653 13 H 3.939000 3.454536 4.355242 4.732519 5.651174 14 F 4.758755 3.575596 3.825153 6.557895 7.269518 15 F 4.176924 2.754238 2.335492 6.557895 6.963489 16 F 4.758755 3.575596 3.825153 6.557895 7.188796 11 12 13 14 15 11 H 0.000000 12 H 2.576984 0.000000 13 H 4.913171 2.514500 0.000000 14 F 7.094443 5.091151 2.917810 0.000000 15 F 7.315717 5.924280 4.206053 2.433160 0.000000 16 F 7.011705 5.091151 2.917810 2.433160 2.433160 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916231 -0.001875 0.004842 2 6 0 -0.376429 0.021233 -0.003826 3 6 0 0.354247 -1.201593 -0.006863 4 6 0 1.778564 -1.180218 -0.014880 5 6 0 2.472205 0.063983 -0.019862 6 6 0 1.741530 1.286810 -0.016826 7 6 0 0.317213 1.265435 -0.008808 8 1 0 -0.241886 2.201118 -0.006485 9 7 0 3.992010 0.086791 -0.028418 10 1 0 4.514854 0.990000 0.207695 11 1 0 4.541723 -0.799943 0.209107 12 1 0 2.337663 -2.115901 -0.017204 13 1 0 -0.176514 -2.153632 -0.003051 14 9 0 -2.409123 -0.712702 -1.208369 15 9 0 -2.433919 1.395300 0.006529 16 9 0 -2.395458 -0.710579 1.224751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5079179 0.5928768 0.5369286 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 575.1121395705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.85D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 1 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -624.166178805 A.U. after 20 cycles NFock= 20 Conv=0.44D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -24.58313 -24.58056 -24.58042 -14.17877 -10.31133 Alpha occ. eigenvalues -- -10.06416 -10.04897 -10.04108 -10.03300 -10.01912 Alpha occ. eigenvalues -- -9.96253 -1.11454 -1.06714 -1.06550 -0.72097 Alpha occ. eigenvalues -- -0.68372 -0.61175 -0.56909 -0.53919 -0.45110 Alpha occ. eigenvalues -- -0.44548 -0.42808 -0.42080 -0.37791 -0.34633 Alpha occ. eigenvalues -- -0.33717 -0.32427 -0.32304 -0.30585 -0.30261 Alpha occ. eigenvalues -- -0.28827 -0.28822 -0.27190 -0.26238 -0.23839 Alpha occ. eigenvalues -- -0.21366 -0.20235 -0.15293 -0.09176 -0.05655 Alpha occ. eigenvalues -- -0.00542 Alpha virt. eigenvalues -- 0.10729 0.11324 0.12000 0.13142 0.13901 Alpha virt. eigenvalues -- 0.14842 0.15640 0.16058 0.16510 0.17770 Alpha virt. eigenvalues -- 0.18311 0.19135 0.19877 0.19933 0.21637 Alpha virt. eigenvalues -- 0.21880 0.22771 0.23148 0.23977 0.24192 Alpha virt. eigenvalues -- 0.25538 0.25750 0.27296 0.27396 0.28127 Alpha virt. eigenvalues -- 0.28211 0.28950 0.30047 0.30800 0.30988 Alpha virt. eigenvalues -- 0.31591 0.32467 0.33712 0.33969 0.34477 Alpha virt. eigenvalues -- 0.34823 0.35016 0.35642 0.35966 0.36503 Alpha virt. eigenvalues -- 0.37018 0.37861 0.38396 0.39069 0.40493 Alpha virt. eigenvalues -- 0.41198 0.41914 0.44289 0.45588 0.45949 Alpha virt. eigenvalues -- 0.46951 0.48026 0.48296 0.48454 0.50240 Alpha virt. eigenvalues -- 0.51231 0.52513 0.53404 0.54989 0.57504 Alpha virt. eigenvalues -- 0.60045 0.62480 0.63881 0.65150 0.65945 Alpha virt. eigenvalues -- 0.67737 0.67988 0.69006 0.70254 0.70910 Alpha virt. eigenvalues -- 0.71217 0.73286 0.74909 0.75239 0.75856 Alpha virt. eigenvalues -- 0.76907 0.77402 0.77786 0.79369 0.81046 Alpha virt. eigenvalues -- 0.81741 0.82112 0.83671 0.84232 0.84828 Alpha virt. eigenvalues -- 0.87299 0.88494 0.90090 0.91226 0.91711 Alpha virt. eigenvalues -- 0.92914 0.93368 0.95708 0.96882 0.97905 Alpha virt. eigenvalues -- 0.98534 0.99592 1.00451 1.01809 1.03311 Alpha virt. eigenvalues -- 1.04160 1.05514 1.10078 1.13359 1.17526 Alpha virt. eigenvalues -- 1.19067 1.21131 1.22651 1.27403 1.28647 Alpha virt. eigenvalues -- 1.31044 1.32013 1.34197 1.34817 1.36562 Alpha virt. eigenvalues -- 1.38973 1.39950 1.41127 1.43243 1.44257 Alpha virt. eigenvalues -- 1.45686 1.47101 1.48720 1.48977 1.50028 Alpha virt. eigenvalues -- 1.50659 1.51338 1.52449 1.52590 1.55085 Alpha virt. eigenvalues -- 1.58044 1.59234 1.60073 1.61037 1.61468 Alpha virt. eigenvalues -- 1.62126 1.65855 1.66000 1.67054 1.74934 Alpha virt. eigenvalues -- 1.75700 1.77054 1.78116 1.79583 1.85379 Alpha virt. eigenvalues -- 1.91052 1.91602 1.93540 1.95036 1.99633 Alpha virt. eigenvalues -- 1.99837 2.01345 2.04073 2.04943 2.09917 Alpha virt. eigenvalues -- 2.12045 2.12233 2.14860 2.15459 2.16236 Alpha virt. eigenvalues -- 2.20106 2.21028 2.24886 2.25666 2.32192 Alpha virt. eigenvalues -- 2.33597 2.37507 2.38531 2.42129 2.50163 Alpha virt. eigenvalues -- 2.54096 2.55560 2.57158 2.59891 2.61527 Alpha virt. eigenvalues -- 2.67411 2.70171 2.72677 2.74884 2.78146 Alpha virt. eigenvalues -- 2.82339 2.87472 2.89530 2.93430 2.96607 Alpha virt. eigenvalues -- 2.97768 2.98188 2.99303 3.02187 3.05105 Alpha virt. eigenvalues -- 3.08071 3.14569 3.20671 3.23707 3.24367 Alpha virt. eigenvalues -- 3.29851 3.30576 3.31386 3.34535 3.38305 Alpha virt. eigenvalues -- 3.41530 3.45351 3.46972 3.49566 3.51673 Alpha virt. eigenvalues -- 3.53967 3.55656 3.56672 3.57064 3.59663 Alpha virt. eigenvalues -- 3.61680 3.63733 3.66343 3.68168 3.69778 Alpha virt. eigenvalues -- 3.73741 3.75009 3.75175 3.76537 3.76674 Alpha virt. eigenvalues -- 3.80095 3.82070 3.84287 3.87087 3.90659 Alpha virt. eigenvalues -- 3.93118 3.95416 4.00578 4.04391 4.04949 Alpha virt. eigenvalues -- 4.05842 4.10199 4.13605 4.13755 4.16993 Alpha virt. eigenvalues -- 4.20012 4.21757 4.33923 4.43971 4.55684 Alpha virt. eigenvalues -- 4.69060 4.78407 4.88352 4.88725 5.08967 Alpha virt. eigenvalues -- 5.09458 5.12570 5.26791 5.31044 5.38329 Alpha virt. eigenvalues -- 5.49478 6.44711 6.46868 6.48118 6.50654 Alpha virt. eigenvalues -- 6.53083 6.54781 6.61341 6.63615 6.69970 Alpha virt. eigenvalues -- 9.13267 9.14449 9.16510 9.16804 9.19962 Alpha virt. eigenvalues -- 9.21885 9.26163 9.30791 9.34168 9.41425 Alpha virt. eigenvalues -- 9.59966 9.60898 9.65231 9.78378 9.80602 Alpha virt. eigenvalues -- 23.72947 23.77219 24.07966 24.10205 24.13683 Alpha virt. eigenvalues -- 24.20160 24.22025 35.71916 66.92046 66.94410 Alpha virt. eigenvalues -- 66.97447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.370287 -0.538702 -1.074664 -0.179288 -0.159080 0.315611 2 C -0.538702 10.807195 -1.185815 -0.175500 -1.354360 -0.327901 3 C -1.074664 -1.185815 13.428728 -0.710630 0.091637 -1.617935 4 C -0.179288 -0.175500 -0.710630 9.716005 -0.732008 -1.144154 5 C -0.159080 -1.354360 0.091637 -0.732008 7.342146 0.734604 6 C 0.315611 -0.327901 -1.617935 -1.144154 0.734604 10.393648 7 C 1.002283 -1.615684 -3.012144 0.008081 -0.051806 -3.303369 8 H -0.033928 -0.063060 0.033338 -0.064814 0.022443 0.091986 9 N 0.001657 0.012663 -0.030749 -0.575666 0.325233 0.063563 10 H -0.000135 -0.005909 0.005308 0.142048 0.011183 -0.108911 11 H 0.000748 -0.001018 0.005890 -0.084565 0.032312 0.068524 12 H 0.001679 0.021089 -0.062916 0.267352 0.053665 0.069325 13 H 0.002785 -0.025863 0.392225 -0.066002 0.007560 -0.001678 14 F 0.196672 0.049387 -0.123668 0.034199 -0.005605 -0.010202 15 F 0.143580 0.014104 0.224284 -0.005593 0.015623 0.049449 16 F 0.171454 0.093553 -0.123891 0.019807 -0.002298 -0.021502 7 8 9 10 11 12 1 C 1.002283 -0.033928 0.001657 -0.000135 0.000748 0.001679 2 C -1.615684 -0.063060 0.012663 -0.005909 -0.001018 0.021089 3 C -3.012144 0.033338 -0.030749 0.005308 0.005890 -0.062916 4 C 0.008081 -0.064814 -0.575666 0.142048 -0.084565 0.267352 5 C -0.051806 0.022443 0.325233 0.011183 0.032312 0.053665 6 C -3.303369 0.091986 0.063563 -0.108911 0.068524 0.069325 7 C 14.186885 0.273918 -0.196728 0.019145 0.005127 -0.053700 8 H 0.273918 0.651977 0.003935 -0.000212 0.000001 0.000233 9 N -0.196728 0.003935 7.275150 0.297811 0.277006 0.002967 10 H 0.019145 -0.000212 0.297811 0.468443 -0.032979 -0.000816 11 H 0.005127 0.000001 0.277006 -0.032979 0.546436 0.004823 12 H -0.053700 0.000233 0.002967 -0.000816 0.004823 0.665573 13 H 0.010755 -0.000314 -0.000918 0.000016 -0.000034 -0.005307 14 F 0.015079 -0.000796 -0.000161 0.000001 0.000001 -0.000053 15 F -0.276869 0.005725 0.000042 -0.000001 -0.000000 0.000028 16 F 0.020353 -0.000826 -0.000211 0.000001 0.000001 -0.000043 13 14 15 16 1 C 0.002785 0.196672 0.143580 0.171454 2 C -0.025863 0.049387 0.014104 0.093553 3 C 0.392225 -0.123668 0.224284 -0.123891 4 C -0.066002 0.034199 -0.005593 0.019807 5 C 0.007560 -0.005605 0.015623 -0.002298 6 C -0.001678 -0.010202 0.049449 -0.021502 7 C 0.010755 0.015079 -0.276869 0.020353 8 H -0.000314 -0.000796 0.005725 -0.000826 9 N -0.000918 -0.000161 0.000042 -0.000211 10 H 0.000016 0.000001 -0.000001 0.000001 11 H -0.000034 0.000001 -0.000000 0.000001 12 H -0.005307 -0.000053 0.000028 -0.000043 13 H 0.616338 0.002066 0.000141 0.002031 14 F 0.002066 9.144964 -0.004362 -0.015634 15 F 0.000141 -0.004362 9.156282 -0.004661 16 F 0.002031 -0.015634 -0.004661 9.144994 Mulliken charges: 1 1 C 0.779041 2 C 0.295821 3 C -0.238999 4 C -0.449272 5 C -0.331249 6 C 0.748943 7 C -1.031327 8 H 0.080391 9 N -0.455594 10 H 0.205007 11 H 0.177727 12 H 0.036101 13 H 0.066198 14 F -0.281889 15 F -0.317771 16 F -0.283129 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.779041 2 C 0.295821 3 C -0.172801 4 C -0.413170 5 C -0.331249 6 C 0.748943 7 C -0.950936 9 N -0.072861 14 F -0.281889 15 F -0.317771 16 F -0.283129 Electronic spatial extent (au): = 2031.5785 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6839 Y= -4.0998 Z= 0.6292 Tot= 4.9404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.4139 YY= -76.6475 ZZ= -73.6077 XY= -10.7559 XZ= 3.2087 YZ= 0.0729 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5242 YY= 3.2422 ZZ= 6.2820 XY= -10.7559 XZ= 3.2087 YZ= 0.0729 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.7094 YYY= -32.7479 ZZZ= 0.5470 XYY= -34.2959 XXY= -26.0973 XXZ= 15.3309 XZZ= -25.6280 YZZ= -1.5432 YYZ= 0.5647 XYZ= 0.3402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2025.3846 YYYY= -522.7704 ZZZZ= -182.2247 XXXY= -74.1868 XXXZ= 73.2483 YYYX= -72.8761 YYYZ= 0.0778 ZZZX= 2.0792 ZZZY= -0.0264 XXYY= -448.3260 XXZZ= -414.3696 YYZZ= -119.9094 XXYZ= 1.5525 YYXZ= 2.5982 ZZXY= -14.0937 N-N= 5.751121395705D+02 E-N=-2.631999045081D+03 KE= 6.206041767041D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.006248187 0.000004128 0.026797166 2 6 0.000286193 -0.000005497 -0.016663570 3 6 -0.014834374 0.000582673 0.009939234 4 6 -0.014129566 0.000680814 -0.006583657 5 6 -0.007192051 -0.007189358 0.007072266 6 6 -0.004455548 -0.001020915 0.008801564 7 6 0.026147685 0.001084019 0.027044351 8 1 0.004801668 0.000048413 0.001548200 9 7 0.006099165 -0.006318984 -0.003953815 10 1 0.033772194 0.006747442 -0.032805343 11 1 -0.035708771 0.005832768 -0.027095000 12 1 0.002074351 -0.000030012 -0.003784312 13 1 -0.003604435 -0.000023684 0.002880017 14 9 -0.032871114 -0.060695820 0.001069952 15 9 0.078517049 -0.000016342 0.005000887 16 9 -0.032654256 0.060320357 0.000732061 ------------------------------------------------------------------- Cartesian Forces: Max 0.078517049 RMS 0.022074792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075693604 RMS 0.022383659 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.01123 0.01200 0.01224 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.11243 0.11243 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22318 0.23428 Eigenvalues --- 0.24559 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.30367 0.33450 0.33450 Eigenvalues --- 0.33450 0.34813 0.34813 0.34813 0.37230 Eigenvalues --- 0.37230 0.38629 0.39067 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-8.87873681D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.05875653 RMS(Int)= 0.00172075 Iteration 2 RMS(Cart)= 0.00225659 RMS(Int)= 0.00050258 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00050256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03360 0.00000 -0.05717 -0.05717 2.85301 R2 2.81569 -0.06541 0.00000 -0.09833 -0.09833 2.71736 R3 2.81569 -0.07569 0.00000 -0.11379 -0.11379 2.70190 R4 2.81569 -0.06489 0.00000 -0.09755 -0.09755 2.71815 R5 2.69191 -0.02894 0.00000 -0.03629 -0.03637 2.65555 R6 2.69191 -0.01016 0.00000 -0.01269 -0.01274 2.67918 R7 2.69191 -0.03397 0.00000 -0.04269 -0.04272 2.64920 R8 2.05980 -0.00456 0.00000 -0.00664 -0.00664 2.05316 R9 2.69191 -0.01985 0.00000 -0.02500 -0.02496 2.66696 R10 2.05980 -0.00010 0.00000 -0.00014 -0.00014 2.05966 R11 2.69191 -0.02726 0.00000 -0.03428 -0.03421 2.65771 R12 2.87238 -0.06385 0.00000 -0.10353 -0.10353 2.76885 R13 2.69191 -0.02438 0.00000 -0.03059 -0.03056 2.66136 R14 2.05980 -0.00493 0.00000 -0.00718 -0.00718 2.05262 R15 2.02201 -0.04617 0.00000 -0.06371 -0.06371 1.95830 R16 2.02201 -0.04473 0.00000 -0.06172 -0.06172 1.96028 A1 1.91063 0.03064 0.00000 0.05701 0.05540 1.96603 A2 1.91063 0.03066 0.00000 0.05862 0.05682 1.96746 A3 1.91063 0.03107 0.00000 0.05786 0.05623 1.96686 A4 1.91063 -0.02969 0.00000 -0.05479 -0.05638 1.85425 A5 1.91063 -0.03286 0.00000 -0.06378 -0.06510 1.84553 A6 1.91063 -0.02982 0.00000 -0.05493 -0.05655 1.85408 A7 2.09440 -0.01096 0.00000 -0.02062 -0.02055 2.07385 A8 2.09440 0.00998 0.00000 0.01871 0.01877 2.11317 A9 2.09440 0.00098 0.00000 0.00191 0.00178 2.09617 A10 2.09440 -0.00542 0.00000 -0.01126 -0.01138 2.08302 A11 2.09440 0.00342 0.00000 0.00745 0.00751 2.10191 A12 2.09440 0.00200 0.00000 0.00381 0.00387 2.09826 A13 2.09440 -0.00295 0.00000 -0.00638 -0.00637 2.08802 A14 2.09440 -0.00297 0.00000 -0.00818 -0.00818 2.08622 A15 2.09440 0.00592 0.00000 0.01455 0.01455 2.10894 A16 2.09440 0.02232 0.00000 0.04162 0.04173 2.13612 A17 2.09440 -0.01133 0.00000 -0.02113 -0.02119 2.07321 A18 2.09440 -0.01099 0.00000 -0.02049 -0.02055 2.07384 A19 2.09440 -0.02746 0.00000 -0.05178 -0.05162 2.04277 A20 2.09440 0.01254 0.00000 0.02588 0.02586 2.12026 A21 2.09440 -0.00736 0.00000 -0.01573 -0.01572 2.07867 A22 2.09440 -0.00518 0.00000 -0.01015 -0.01014 2.08426 A23 2.09440 -0.01374 0.00000 -0.04006 -0.04085 2.05355 A24 2.09440 -0.00209 0.00000 -0.01026 -0.01104 2.08335 A25 1.98179 0.01016 0.00000 0.02042 0.01949 2.00128 D1 -1.04720 0.00120 0.00000 0.00376 0.00387 -1.04333 D2 2.09440 0.00121 0.00000 0.00379 0.00389 2.09828 D3 3.14159 0.00003 0.00000 0.00005 0.00006 -3.14153 D4 0.00000 0.00003 0.00000 0.00008 0.00009 0.00009 D5 1.04720 -0.00126 0.00000 -0.00401 -0.00412 1.04308 D6 -2.09440 -0.00125 0.00000 -0.00398 -0.00410 -2.09849 D7 3.14159 0.00015 0.00000 0.00091 0.00089 -3.14070 D8 0.00000 0.00012 0.00000 0.00071 0.00071 0.00071 D9 -0.00000 0.00015 0.00000 0.00089 0.00087 0.00087 D10 3.14159 0.00011 0.00000 0.00069 0.00068 -3.14091 D11 -3.14159 -0.00030 0.00000 -0.00179 -0.00181 3.13978 D12 0.00000 -0.00004 0.00000 -0.00026 -0.00028 -0.00028 D13 0.00000 -0.00029 0.00000 -0.00177 -0.00179 -0.00179 D14 3.14159 -0.00004 0.00000 -0.00024 -0.00026 3.14134 D15 0.00000 0.00003 0.00000 0.00022 0.00022 0.00022 D16 3.14159 0.00017 0.00000 0.00103 0.00104 -3.14055 D17 3.14159 0.00006 0.00000 0.00042 0.00041 -3.14118 D18 -0.00000 0.00020 0.00000 0.00123 0.00123 0.00123 D19 -0.00000 -0.00005 0.00000 -0.00044 -0.00047 -0.00047 D20 -3.14159 0.00075 0.00000 0.00466 0.00470 -3.13689 D21 3.14159 -0.00019 0.00000 -0.00126 -0.00129 3.14030 D22 0.00000 0.00062 0.00000 0.00384 0.00388 0.00388 D23 0.00000 -0.00009 0.00000 -0.00043 -0.00040 -0.00040 D24 3.14159 -0.00090 0.00000 -0.00554 -0.00557 3.13602 D25 -2.87979 0.00362 0.00000 0.02246 0.02230 -2.85749 D26 -0.26180 -0.00564 0.00000 -0.03603 -0.03575 -0.29755 D27 0.26180 0.00443 0.00000 0.02756 0.02728 0.28908 D28 2.87979 -0.00483 0.00000 -0.03093 -0.03077 2.84902 D29 -0.00000 0.00027 0.00000 0.00154 0.00152 0.00152 D30 3.14159 0.00001 0.00000 0.00001 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.075694 0.000450 NO RMS Force 0.022384 0.000300 NO Maximum Displacement 0.213875 0.001800 NO RMS Displacement 0.059041 0.001200 NO Predicted change in Energy=-4.266393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006960 -0.003182 0.072609 2 6 0 -0.007652 0.000054 1.582282 3 6 0 1.216900 0.000774 2.271638 4 6 0 1.216192 0.002678 3.673531 5 6 0 -0.010847 0.003567 4.370757 6 6 0 -1.252588 0.003163 3.710426 7 6 0 -1.228972 0.002316 2.302295 8 1 0 -2.166025 0.001962 1.752970 9 7 0 0.010116 0.011599 5.835798 10 1 0 -0.863366 -0.245051 6.330822 11 1 0 0.882240 -0.248671 6.333523 12 1 0 2.164250 0.004227 4.211232 13 1 0 2.155993 -0.000311 1.725239 14 9 0 0.680986 1.141968 -0.476998 15 9 0 -1.306403 -0.003497 -0.492514 16 9 0 0.679837 -1.151264 -0.473359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509747 0.000000 3 C 2.509920 1.405255 0.000000 4 C 3.798541 2.423040 1.401894 0.000000 5 C 4.298190 2.788479 2.431804 1.411294 0.000000 6 C 3.849703 2.465537 2.858057 2.469056 1.406399 7 C 2.549324 1.417761 2.446065 2.803411 2.400493 8 H 2.746908 2.165113 3.422456 3.889466 3.390812 9 N 5.763209 4.253569 3.762935 2.475904 1.465214 10 H 6.323069 4.831248 4.567813 3.383361 2.151849 11 H 6.326565 4.840254 4.083274 2.692630 2.171101 12 H 4.667136 3.410067 2.158589 1.089926 2.180939 13 H 2.711003 2.168363 1.086484 2.163117 3.419646 14 F 1.437966 2.453329 3.023992 4.337201 5.027456 15 F 1.429786 2.447764 3.742675 4.870262 5.032884 16 F 1.438381 2.454351 3.025003 4.337736 5.027538 6 7 8 9 10 6 C 0.000000 7 C 1.408330 0.000000 8 H 2.160094 1.086199 0.000000 9 N 2.472185 3.744472 4.626573 0.000000 10 H 2.660748 4.052640 4.765991 1.036286 0.000000 11 H 3.391393 4.557522 5.507831 1.037338 1.745612 12 H 3.453345 3.893327 4.979392 2.698066 3.704222 13 H 3.944541 3.433801 4.322108 4.636985 5.512515 14 F 4.750800 3.559664 3.791813 6.448193 7.117251 15 F 4.203290 2.795887 2.404408 6.463822 6.841970 16 F 4.750898 3.560696 3.792810 6.450290 7.035594 11 12 13 14 15 11 H 0.000000 12 H 2.492313 0.000000 13 H 4.787527 2.486011 0.000000 14 F 6.953961 5.047180 2.886225 0.000000 15 F 7.172520 5.845573 4.111767 2.293915 0.000000 16 F 6.869446 5.048172 2.887484 2.293235 2.294098 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854920 0.004586 0.004522 2 6 0 -0.345480 0.033650 -0.004484 3 6 0 0.355561 -1.184247 -0.007770 4 6 0 1.757365 -1.170117 -0.015033 5 6 0 2.442802 0.063541 -0.018656 6 6 0 1.770620 1.298903 -0.015798 7 6 0 0.362793 1.261807 -0.009568 8 1 0 -0.195473 2.193558 -0.007167 9 7 0 3.907936 0.056604 -0.032286 10 1 0 4.395552 0.934809 0.222420 11 1 0 4.414979 -0.810690 0.226127 12 1 0 2.304109 -2.112983 -0.018584 13 1 0 -0.181814 -2.128527 -0.004545 14 9 0 -2.402421 -0.674778 -1.138480 15 9 0 -2.432587 1.312478 0.006924 16 9 0 -2.390030 -0.673382 1.154721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6854308 0.6094606 0.5509677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 586.8013933948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.61D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000175 0.000108 0.001597 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.210504101 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.006155777 0.000018355 -0.004064933 2 6 -0.001710484 -0.000012638 -0.017271825 3 6 -0.005850893 0.000461625 0.005099673 4 6 -0.004708015 0.000784874 -0.003533022 5 6 -0.000265618 -0.005528669 0.016451242 6 6 -0.009077369 -0.000930854 0.002727803 7 6 0.015322178 0.000732158 0.015288514 8 1 0.001558084 -0.000007497 -0.001370301 9 7 0.005056262 -0.000690728 -0.005403702 10 1 0.016286744 0.003282470 -0.018265573 11 1 -0.018766342 0.002137212 -0.014283109 12 1 0.000793495 -0.000032543 -0.001577560 13 1 -0.001465939 -0.000056585 0.001021733 14 9 -0.019905287 -0.037668029 0.006981603 15 9 0.048686485 -0.000040136 0.011450886 16 9 -0.019797524 0.037550985 0.006748570 ------------------------------------------------------------------- Cartesian Forces: Max 0.048686485 RMS 0.013510480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049248123 RMS 0.012474148 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.43D-02 DEPred=-4.27D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1770D-01 Trust test= 1.04D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.01130 0.01241 0.01532 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.10182 0.10238 0.15788 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.22172 0.22930 Eigenvalues --- 0.24385 0.24866 0.25000 0.25000 0.25000 Eigenvalues --- 0.25413 0.28246 0.28863 0.31176 0.33450 Eigenvalues --- 0.33451 0.34812 0.34813 0.34866 0.37226 Eigenvalues --- 0.37405 0.38624 0.39113 0.41764 0.41790 Eigenvalues --- 0.41790 0.45110 RFO step: Lambda=-5.94162915D-03 EMin= 2.29939720D-03 Quartic linear search produced a step of 0.90694. Iteration 1 RMS(Cart)= 0.06554918 RMS(Int)= 0.00170067 Iteration 2 RMS(Cart)= 0.00174435 RMS(Int)= 0.00080556 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00080554 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85301 -0.02109 -0.05185 -0.02429 -0.07614 2.77686 R2 2.71736 -0.04200 -0.08918 -0.04920 -0.13838 2.57899 R3 2.70190 -0.04925 -0.10320 -0.06057 -0.16376 2.53814 R4 2.71815 -0.04180 -0.08847 -0.04955 -0.13802 2.58012 R5 2.65555 -0.01143 -0.03298 0.01263 -0.02046 2.63509 R6 2.67918 -0.00445 -0.01155 0.00212 -0.00944 2.66974 R7 2.64920 -0.01402 -0.03874 0.01276 -0.02609 2.62311 R8 2.05316 -0.00178 -0.00603 0.00282 -0.00320 2.04995 R9 2.66696 -0.00663 -0.02263 0.01498 -0.00765 2.65931 R10 2.05966 -0.00009 -0.00013 -0.00021 -0.00034 2.05932 R11 2.65771 -0.00613 -0.03102 0.03365 0.00273 2.66044 R12 2.76885 -0.03789 -0.09390 -0.03145 -0.12535 2.64351 R13 2.66136 -0.00971 -0.02771 0.01060 -0.01701 2.64434 R14 2.05262 -0.00065 -0.00652 0.00991 0.00339 2.05601 R15 1.95830 -0.02327 -0.05778 -0.00053 -0.05831 1.89999 R16 1.96028 -0.02317 -0.05598 -0.00366 -0.05964 1.90064 A1 1.96603 0.01198 0.05024 -0.02482 0.02391 1.98994 A2 1.96746 0.01050 0.05154 -0.03316 0.01659 1.98405 A3 1.96686 0.01204 0.05100 -0.02637 0.02311 1.98997 A4 1.85425 -0.01170 -0.05113 0.03708 -0.01558 1.83867 A5 1.84553 -0.01490 -0.05905 0.02019 -0.03996 1.80557 A6 1.85408 -0.01177 -0.05129 0.03643 -0.01639 1.83769 A7 2.07385 -0.00408 -0.01864 0.01358 -0.00500 2.06885 A8 2.11317 0.00452 0.01702 -0.00429 0.01279 2.12596 A9 2.09617 -0.00045 0.00161 -0.00928 -0.00780 2.08837 A10 2.08302 -0.00213 -0.01032 0.00519 -0.00536 2.07766 A11 2.10191 0.00122 0.00681 -0.00544 0.00149 2.10339 A12 2.09826 0.00092 0.00351 0.00025 0.00387 2.10213 A13 2.08802 -0.00083 -0.00578 0.00692 0.00102 2.08905 A14 2.08622 -0.00140 -0.00742 0.00415 -0.00321 2.08300 A15 2.10894 0.00223 0.01320 -0.01107 0.00218 2.11113 A16 2.13612 0.00961 0.03785 -0.01453 0.02339 2.15951 A17 2.07321 -0.00462 -0.01922 0.00928 -0.01000 2.06321 A18 2.07384 -0.00499 -0.01864 0.00522 -0.01348 2.06037 A19 2.04277 -0.01463 -0.04682 -0.00120 -0.04771 1.99506 A20 2.12026 0.00843 0.02345 0.01292 0.03646 2.15671 A21 2.07867 -0.00624 -0.01426 -0.02267 -0.03697 2.04170 A22 2.08426 -0.00219 -0.00920 0.00976 0.00052 2.08478 A23 2.05355 -0.01028 -0.03705 -0.03052 -0.07038 1.98317 A24 2.08335 -0.00151 -0.01001 -0.00455 -0.01730 2.06605 A25 2.00128 0.00667 0.01768 0.01070 0.02483 2.02611 D1 -1.04333 0.00106 0.00351 0.00499 0.00865 -1.03468 D2 2.09828 0.00108 0.00353 0.00714 0.01082 2.10910 D3 -3.14153 -0.00003 0.00006 -0.00125 -0.00119 3.14047 D4 0.00009 -0.00000 0.00008 0.00090 0.00098 0.00106 D5 1.04308 -0.00108 -0.00374 -0.00547 -0.00936 1.03372 D6 -2.09849 -0.00105 -0.00372 -0.00332 -0.00719 -2.10568 D7 -3.14070 0.00009 0.00081 -0.00025 0.00055 -3.14015 D8 0.00071 0.00007 0.00064 -0.00083 -0.00019 0.00052 D9 0.00087 0.00007 0.00079 -0.00238 -0.00157 -0.00070 D10 -3.14091 0.00004 0.00062 -0.00295 -0.00230 3.13997 D11 3.13978 -0.00020 -0.00164 0.00196 0.00032 3.14010 D12 -0.00028 -0.00002 -0.00025 0.00072 0.00046 0.00018 D13 -0.00179 -0.00017 -0.00162 0.00414 0.00251 0.00072 D14 3.14134 0.00000 -0.00023 0.00290 0.00265 -3.13920 D15 0.00022 0.00002 0.00020 -0.00039 -0.00016 0.00007 D16 -3.14055 0.00014 0.00094 0.00144 0.00240 -3.13815 D17 -3.14118 0.00004 0.00037 0.00018 0.00058 -3.14060 D18 0.00123 0.00017 0.00111 0.00201 0.00313 0.00436 D19 -0.00047 -0.00003 -0.00042 0.00156 0.00108 0.00062 D20 -3.13689 0.00064 0.00427 0.00647 0.01082 -3.12607 D21 3.14030 -0.00015 -0.00117 -0.00029 -0.00152 3.13878 D22 0.00388 0.00051 0.00352 0.00462 0.00822 0.01210 D23 -0.00040 -0.00005 -0.00036 0.00011 -0.00020 -0.00060 D24 3.13602 -0.00072 -0.00505 -0.00479 -0.00991 3.12611 D25 -2.85749 0.00250 0.02023 -0.05447 -0.03512 -2.89261 D26 -0.29755 -0.00466 -0.03242 -0.09537 -0.12668 -0.42423 D27 0.28908 0.00310 0.02474 -0.04968 -0.02605 0.26303 D28 2.84902 -0.00406 -0.02791 -0.09058 -0.11761 2.73141 D29 0.00152 0.00015 0.00138 -0.00293 -0.00159 -0.00007 D30 3.14157 -0.00003 -0.00002 -0.00172 -0.00177 3.13981 Item Value Threshold Converged? Maximum Force 0.049248 0.000450 NO RMS Force 0.012474 0.000300 NO Maximum Displacement 0.262335 0.001800 NO RMS Displacement 0.065881 0.001200 NO Predicted change in Energy=-2.151042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003553 -0.005570 0.132293 2 6 0 -0.008677 0.000202 1.601684 3 6 0 1.210758 0.005785 2.277981 4 6 0 1.211444 0.009515 3.666066 5 6 0 -0.010661 0.007529 4.363776 6 6 0 -1.270066 0.001142 3.734582 7 6 0 -1.215410 -0.002410 2.336328 8 1 0 -2.141199 -0.009090 1.764840 9 7 0 0.026035 0.030533 5.761988 10 1 0 -0.853314 -0.199089 6.192000 11 1 0 0.848688 -0.317386 6.224352 12 1 0 2.161581 0.017148 4.199664 13 1 0 2.145715 0.006333 1.727871 14 9 0 0.642357 1.065489 -0.422035 15 9 0 -1.221967 -0.012054 -0.417291 16 9 0 0.648783 -1.077747 -0.413851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469453 0.000000 3 C 2.462001 1.394429 0.000000 4 C 3.734539 2.398011 1.388090 0.000000 5 C 4.231527 2.762102 2.417107 1.407247 0.000000 6 C 3.820816 2.477974 2.876838 2.482469 1.407844 7 C 2.518660 1.412768 2.426883 2.767303 2.358402 8 H 2.695400 2.138774 3.391040 3.854247 3.360645 9 N 5.629856 4.160560 3.680012 2.408013 1.398883 10 H 6.123049 4.671631 4.429663 3.269111 2.023651 11 H 6.158301 4.712218 3.976101 2.604474 2.075041 12 H 4.604466 3.385234 2.144076 1.089746 2.178454 13 H 2.671118 2.158094 1.084789 2.151621 3.405577 14 F 1.364740 2.377839 2.955695 4.260459 4.944663 15 F 1.343125 2.355522 3.630835 4.753500 4.932164 16 F 1.365343 2.378363 2.955642 4.259630 4.943522 6 7 8 9 10 6 C 0.000000 7 C 1.399326 0.000000 8 H 2.153802 1.087993 0.000000 9 N 2.406474 3.643819 4.547051 0.000000 10 H 2.500536 3.877629 4.614596 1.005431 0.000000 11 H 3.284742 4.413212 5.377892 1.005776 1.706415 12 H 3.463056 3.857003 4.943984 2.646053 3.620188 13 H 3.961626 3.415766 4.287101 4.557163 5.381898 14 F 4.697623 3.492889 3.699368 6.300248 6.897945 15 F 4.152173 2.753644 2.367845 6.304190 6.622207 16 F 4.696326 3.492141 3.697664 6.305322 6.831223 11 12 13 14 15 11 H 0.000000 12 H 2.436178 0.000000 13 H 4.690993 2.471868 0.000000 14 F 6.791861 4.976662 2.829132 0.000000 15 F 6.963639 5.724118 3.992912 2.153329 0.000000 16 F 6.684598 4.977135 2.828959 2.143261 2.153003 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.816498 0.014161 0.003555 2 6 0 -0.347245 0.036936 -0.004756 3 6 0 0.337791 -1.177618 -0.008855 4 6 0 1.725836 -1.168338 -0.014957 5 6 0 2.414745 0.058751 -0.016811 6 6 0 1.776525 1.313613 -0.012075 7 6 0 0.378708 1.248919 -0.006013 8 1 0 -0.199409 2.170590 -0.000360 9 7 0 3.813144 0.032052 -0.042127 10 1 0 4.237212 0.914966 0.184855 11 1 0 4.281999 -0.786498 0.306781 12 1 0 2.266238 -2.114631 -0.021446 13 1 0 -0.205584 -2.116502 -0.006438 14 9 0 -2.368033 -0.630941 -1.065168 15 9 0 -2.374866 1.235712 0.008326 16 9 0 -2.356171 -0.632641 1.078060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8768184 0.6362891 0.5727674 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.1787425981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.47D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000232 0.000078 0.001741 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.226571722 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000607448 -0.000191901 0.003174354 2 6 -0.000616441 -0.000008639 0.004695426 3 6 -0.000747667 0.000003374 0.001074271 4 6 -0.000821685 0.000473127 -0.001062553 5 6 0.002486499 -0.002649054 -0.004882991 6 6 -0.004711179 -0.000718546 -0.001158468 7 6 0.003699774 0.000821373 0.004639408 8 1 0.000054621 -0.000057878 0.000153028 9 7 0.002791075 0.008248446 0.004948826 10 1 -0.003829290 -0.002598325 0.000056690 11 1 0.001342018 -0.003416317 0.000837543 12 1 0.000318915 0.000132465 -0.000046170 13 1 0.000168994 -0.000019889 0.000183021 14 9 0.005112928 0.009100694 -0.003486836 15 9 -0.011085563 -0.000006786 -0.005651741 16 9 0.005229554 -0.009112144 -0.003473808 ------------------------------------------------------------------- Cartesian Forces: Max 0.011085563 RMS 0.003730950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012427628 RMS 0.002966938 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.61D-02 DEPred=-2.15D-02 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 8.4853D-01 1.1344D+00 Trust test= 7.47D-01 RLast= 3.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.01129 0.01252 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.02181 0.09760 0.09880 0.15810 0.16000 Eigenvalues --- 0.16000 0.16004 0.16031 0.22206 0.22983 Eigenvalues --- 0.24589 0.24959 0.24999 0.25000 0.25024 Eigenvalues --- 0.27672 0.28726 0.31014 0.33444 0.33450 Eigenvalues --- 0.34806 0.34812 0.34828 0.36239 0.37216 Eigenvalues --- 0.38050 0.38791 0.39465 0.41770 0.41790 Eigenvalues --- 0.41811 0.47216 RFO step: Lambda=-2.69801956D-03 EMin= 2.31281004D-03 Quartic linear search produced a step of -0.12028. Iteration 1 RMS(Cart)= 0.04339973 RMS(Int)= 0.01647813 Iteration 2 RMS(Cart)= 0.01732594 RMS(Int)= 0.00155961 Iteration 3 RMS(Cart)= 0.00071799 RMS(Int)= 0.00136214 Iteration 4 RMS(Cart)= 0.00000302 RMS(Int)= 0.00136214 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00136214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77686 0.00944 0.00916 0.01793 0.02709 2.80396 R2 2.57899 0.01095 0.01664 0.01039 0.02704 2.60602 R3 2.53814 0.01243 0.01970 0.01103 0.03072 2.56886 R4 2.58012 0.01102 0.01660 0.01063 0.02723 2.60735 R5 2.63509 0.00007 0.00246 -0.00316 -0.00071 2.63438 R6 2.66974 0.00083 0.00113 0.00023 0.00136 2.67110 R7 2.62311 -0.00019 0.00314 -0.00429 -0.00115 2.62196 R8 2.04995 0.00005 0.00039 -0.00045 -0.00007 2.04989 R9 2.65931 -0.00004 0.00092 -0.00149 -0.00056 2.65875 R10 2.05932 0.00026 0.00004 0.00060 0.00064 2.05996 R11 2.66044 0.00201 -0.00033 0.00340 0.00307 2.66351 R12 2.64351 0.00588 0.01508 -0.00079 0.01429 2.65780 R13 2.64434 -0.00102 0.00205 -0.00483 -0.00279 2.64156 R14 2.05601 -0.00013 -0.00041 -0.00026 -0.00067 2.05534 R15 1.89999 0.00397 0.00701 0.00113 0.00814 1.90813 R16 1.90064 0.00266 0.00717 -0.00196 0.00521 1.90585 A1 1.98994 -0.00177 -0.00288 -0.00145 -0.00431 1.98562 A2 1.98405 0.00175 -0.00200 0.01213 0.01017 1.99422 A3 1.98997 -0.00165 -0.00278 -0.00088 -0.00365 1.98632 A4 1.83867 0.00014 0.00187 -0.00347 -0.00157 1.83710 A5 1.80557 0.00155 0.00481 -0.00497 -0.00018 1.80539 A6 1.83769 0.00017 0.00197 -0.00305 -0.00105 1.83663 A7 2.06885 -0.00038 0.00060 -0.00255 -0.00195 2.06690 A8 2.12596 0.00291 -0.00154 0.01286 0.01132 2.13728 A9 2.08837 -0.00253 0.00094 -0.01031 -0.00938 2.07900 A10 2.07766 0.00080 0.00064 0.00131 0.00196 2.07962 A11 2.10339 -0.00015 -0.00018 0.00069 0.00050 2.10389 A12 2.10213 -0.00065 -0.00047 -0.00199 -0.00246 2.09967 A13 2.08905 0.00072 -0.00012 0.00254 0.00244 2.09149 A14 2.08300 -0.00056 0.00039 -0.00364 -0.00326 2.07974 A15 2.11113 -0.00016 -0.00026 0.00109 0.00081 2.11194 A16 2.15951 -0.00041 -0.00281 0.00340 0.00052 2.16004 A17 2.06321 0.00156 0.00120 0.00298 0.00408 2.06729 A18 2.06037 -0.00115 0.00162 -0.00672 -0.00520 2.05517 A19 1.99506 -0.00179 0.00574 -0.01441 -0.00866 1.98640 A20 2.15671 0.00320 -0.00438 0.01747 0.01306 2.16977 A21 2.04170 -0.00150 0.00445 -0.01076 -0.00632 2.03537 A22 2.08478 -0.00171 -0.00006 -0.00673 -0.00681 2.07797 A23 1.98317 -0.00300 0.00846 -0.06128 -0.05786 1.92531 A24 2.06605 -0.00050 0.00208 -0.03796 -0.04064 2.02541 A25 2.02611 0.00061 -0.00299 -0.03387 -0.04436 1.98175 D1 -1.03468 0.00023 -0.00104 0.00463 0.00357 -1.03112 D2 2.10910 0.00023 -0.00130 0.00537 0.00405 2.11315 D3 3.14047 0.00005 0.00014 0.00096 0.00110 3.14157 D4 0.00106 0.00005 -0.00012 0.00170 0.00159 0.00265 D5 1.03372 -0.00027 0.00113 -0.00371 -0.00258 1.03114 D6 -2.10568 -0.00027 0.00086 -0.00297 -0.00209 -2.10778 D7 -3.14015 0.00002 -0.00007 0.00195 0.00185 -3.13830 D8 0.00052 0.00007 0.00002 0.00403 0.00404 0.00456 D9 -0.00070 0.00003 0.00019 0.00125 0.00141 0.00071 D10 3.13997 0.00008 0.00028 0.00333 0.00360 -3.13962 D11 3.14010 -0.00022 -0.00004 -0.01029 -0.01036 3.12974 D12 0.00018 0.00004 -0.00006 0.00126 0.00120 0.00138 D13 0.00072 -0.00022 -0.00030 -0.00955 -0.00988 -0.00916 D14 -3.13920 0.00004 -0.00032 0.00199 0.00168 -3.13752 D15 0.00007 0.00013 0.00002 0.00685 0.00686 0.00693 D16 -3.13815 0.00016 -0.00029 0.00924 0.00897 -3.12919 D17 -3.14060 0.00008 -0.00007 0.00477 0.00467 -3.13593 D18 0.00436 0.00010 -0.00038 0.00716 0.00678 0.01114 D19 0.00062 -0.00011 -0.00013 -0.00765 -0.00777 -0.00715 D20 -3.12607 0.00019 -0.00130 0.01960 0.01836 -3.10771 D21 3.13878 -0.00014 0.00018 -0.01009 -0.00992 3.12886 D22 0.01210 0.00016 -0.00099 0.01715 0.01620 0.02830 D23 -0.00060 -0.00007 0.00002 -0.00009 -0.00004 -0.00064 D24 3.12611 -0.00035 0.00119 -0.02721 -0.02592 3.10019 D25 -2.89261 0.00136 0.00422 -0.12232 -0.12071 -3.01332 D26 -0.42423 -0.00249 0.01524 -0.32190 -0.30406 -0.72829 D27 0.26303 0.00164 0.00313 -0.09674 -0.09621 0.16682 D28 2.73141 -0.00221 0.01415 -0.29631 -0.27956 2.45185 D29 -0.00007 0.00023 0.00019 0.00867 0.00890 0.00883 D30 3.13981 -0.00003 0.00021 -0.00314 -0.00293 3.13688 Item Value Threshold Converged? Maximum Force 0.012428 0.000450 NO RMS Force 0.002967 0.000300 NO Maximum Displacement 0.348086 0.001800 NO RMS Displacement 0.057991 0.001200 NO Predicted change in Energy=-1.312317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001959 -0.011276 0.123548 2 6 0 -0.009049 0.001543 1.607265 3 6 0 1.213673 0.021642 2.276543 4 6 0 1.224742 0.029848 3.663955 5 6 0 0.010122 0.009413 4.373732 6 6 0 -1.257153 -0.011337 3.757137 7 6 0 -1.205225 -0.009068 2.360252 8 1 0 -2.135452 -0.028669 1.797004 9 7 0 0.054160 0.060281 5.778566 10 1 0 -0.868408 -0.081937 6.163550 11 1 0 0.765928 -0.501585 6.219968 12 1 0 2.180563 0.057372 4.187342 13 1 0 2.145730 0.031960 1.721698 14 9 0 0.636540 1.074117 -0.438602 15 9 0 -1.238527 -0.030655 -0.440765 16 9 0 0.661935 -1.091317 -0.420943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483789 0.000000 3 C 2.472698 1.394054 0.000000 4 C 3.747129 2.398545 1.387481 0.000000 5 C 4.250251 2.766544 2.418033 1.406948 0.000000 6 C 3.844279 2.485936 2.880664 2.483986 1.409470 7 C 2.539823 1.413485 2.420541 2.757879 2.351916 8 H 2.711558 2.135065 3.383656 3.844455 3.353276 9 N 5.655750 4.172194 3.689191 2.417182 1.406445 10 H 6.102242 4.637371 4.410739 3.262170 1.995899 11 H 6.164122 4.704334 4.003104 2.650685 2.059357 12 H 4.613301 3.384423 2.141800 1.090085 2.178957 13 H 2.677410 2.158030 1.084753 2.149555 3.405086 14 F 1.379048 2.398494 2.968637 4.274045 4.968355 15 F 1.359383 2.388949 3.660572 4.787493 4.973943 16 F 1.379752 2.399623 2.969769 4.273191 4.962396 6 7 8 9 10 6 C 0.000000 7 C 1.397851 0.000000 8 H 2.147983 1.087637 0.000000 9 N 2.410570 3.643588 4.544794 0.000000 10 H 2.438634 3.818878 4.546973 1.009738 0.000000 11 H 3.224708 4.361814 5.310769 1.008535 1.688296 12 H 3.465211 3.847887 4.934481 2.655860 3.636074 13 H 3.965413 3.411501 4.282273 4.564389 5.369176 14 F 4.729536 3.521218 3.728004 6.326154 6.869480 15 F 4.197988 2.801299 2.410828 6.352905 6.614878 16 F 4.722881 3.520313 3.724766 6.334784 6.834937 11 12 13 14 15 11 H 0.000000 12 H 2.538739 0.000000 13 H 4.735288 2.466021 0.000000 14 F 6.843693 4.981681 2.833840 0.000000 15 F 6.971728 5.754764 4.016636 2.176328 0.000000 16 F 6.667856 4.986183 2.838012 2.165656 2.176500 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825029 0.019069 0.003973 2 6 0 -0.341439 0.040863 -0.006752 3 6 0 0.340039 -1.175246 -0.014063 4 6 0 1.727504 -1.172526 -0.020140 5 6 0 2.425090 0.049268 -0.010405 6 6 0 1.795847 1.310458 -0.002797 7 6 0 0.399556 1.244552 -0.006599 8 1 0 -0.172979 2.169248 0.003193 9 7 0 3.830372 0.018785 -0.058798 10 1 0 4.205908 0.946484 0.075062 11 1 0 4.277982 -0.683083 0.510560 12 1 0 2.260446 -2.123289 -0.037667 13 1 0 -0.205459 -2.112858 -0.016185 14 9 0 -2.379092 -0.635457 -1.076020 15 9 0 -2.401685 1.250063 0.010583 16 9 0 -2.364545 -0.639787 1.089583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8480398 0.6293251 0.5673605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.1240059635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000295 -0.000019 0.000306 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.227890283 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000141933 0.000058694 -0.000360391 2 6 -0.001785640 -0.000037483 -0.001197486 3 6 0.000822888 -0.000725844 -0.000336498 4 6 -0.000779303 -0.000618950 0.000439123 5 6 0.000507740 -0.000406878 -0.006127463 6 6 -0.000652568 0.000826899 -0.000259798 7 6 0.000735520 -0.000151590 -0.001739875 8 1 -0.000507454 0.000144481 -0.000596239 9 7 0.002995687 0.005873072 0.005737833 10 1 -0.002573156 -0.003308914 0.000093045 11 1 0.001285982 -0.002095408 0.001311555 12 1 -0.000397974 0.000417645 0.000070809 13 1 0.000183311 0.000046459 0.000109593 14 9 -0.000955008 -0.001033663 0.000743875 15 9 0.002323925 -0.000003264 0.001369698 16 9 -0.001062018 0.001014745 0.000742218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006127463 RMS 0.001855661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007204730 RMS 0.001284696 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.32D-03 DEPred=-1.31D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 1.4270D+00 1.3670D+00 Trust test= 1.00D+00 RLast= 4.56D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00368 0.01126 0.01274 0.01629 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01790 Eigenvalues --- 0.01861 0.09664 0.09975 0.15251 0.15999 Eigenvalues --- 0.16000 0.16003 0.16039 0.22186 0.23095 Eigenvalues --- 0.24582 0.24975 0.24979 0.25000 0.25047 Eigenvalues --- 0.26871 0.29090 0.31070 0.33445 0.33450 Eigenvalues --- 0.34809 0.34811 0.34878 0.37199 0.37460 Eigenvalues --- 0.38564 0.39094 0.41249 0.41623 0.41789 Eigenvalues --- 0.45879 0.49272 RFO step: Lambda=-1.49955515D-03 EMin= 2.36797797D-03 Quartic linear search produced a step of -0.05963. Iteration 1 RMS(Cart)= 0.04704102 RMS(Int)= 0.00867327 Iteration 2 RMS(Cart)= 0.00946779 RMS(Int)= 0.00118654 Iteration 3 RMS(Cart)= 0.00021310 RMS(Int)= 0.00116432 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00116432 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80396 -0.00249 -0.00162 0.00951 0.00790 2.81185 R2 2.60602 -0.00156 -0.00161 0.01312 0.01150 2.61753 R3 2.56886 -0.00268 -0.00183 0.01231 0.01047 2.57934 R4 2.60735 -0.00160 -0.00162 0.01314 0.01151 2.61887 R5 2.63438 0.00075 0.00004 0.00100 0.00104 2.63542 R6 2.67110 -0.00132 -0.00008 -0.00212 -0.00220 2.66890 R7 2.62196 0.00022 0.00007 -0.00060 -0.00053 2.62143 R8 2.04989 0.00010 0.00000 0.00019 0.00020 2.05008 R9 2.65875 -0.00106 0.00003 -0.00296 -0.00293 2.65582 R10 2.05996 -0.00030 -0.00004 -0.00040 -0.00044 2.05952 R11 2.66351 0.00162 -0.00018 0.00561 0.00542 2.66894 R12 2.65780 0.00720 -0.00085 0.03143 0.03057 2.68837 R13 2.64156 0.00103 0.00017 0.00038 0.00055 2.64210 R14 2.05534 0.00074 0.00004 0.00153 0.00157 2.05690 R15 1.90813 0.00285 -0.00049 0.01236 0.01188 1.92001 R16 1.90585 0.00265 -0.00031 0.00989 0.00958 1.91543 A1 1.98562 0.00002 0.00026 -0.00184 -0.00158 1.98404 A2 1.99422 -0.00058 -0.00061 0.00397 0.00336 1.99758 A3 1.98632 -0.00002 0.00022 -0.00175 -0.00153 1.98479 A4 1.83710 0.00016 0.00009 -0.00155 -0.00146 1.83564 A5 1.80539 0.00043 0.00001 0.00291 0.00292 1.80831 A6 1.83663 0.00009 0.00006 -0.00184 -0.00178 1.83486 A7 2.06690 -0.00005 0.00012 -0.00162 -0.00150 2.06540 A8 2.13728 -0.00056 -0.00068 0.00562 0.00495 2.14223 A9 2.07900 0.00061 0.00056 -0.00399 -0.00345 2.07555 A10 2.07962 -0.00018 -0.00012 0.00019 0.00003 2.07966 A11 2.10389 0.00028 -0.00003 0.00205 0.00202 2.10591 A12 2.09967 -0.00010 0.00015 -0.00225 -0.00210 2.09757 A13 2.09149 0.00035 -0.00015 0.00282 0.00264 2.09413 A14 2.07974 0.00009 0.00019 -0.00133 -0.00113 2.07861 A15 2.11194 -0.00043 -0.00005 -0.00147 -0.00151 2.11044 A16 2.16004 -0.00049 -0.00003 -0.00103 -0.00108 2.15895 A17 2.06729 -0.00041 -0.00024 0.00123 0.00099 2.06828 A18 2.05517 0.00091 0.00031 0.00002 0.00034 2.05551 A19 1.98640 0.00032 0.00052 -0.00467 -0.00417 1.98222 A20 2.16977 -0.00061 -0.00078 0.00649 0.00569 2.17547 A21 2.03537 0.00005 0.00038 -0.00464 -0.00427 2.03111 A22 2.07797 0.00056 0.00041 -0.00193 -0.00153 2.07644 A23 1.92531 -0.00250 0.00345 -0.06811 -0.06834 1.85697 A24 2.02541 -0.00001 0.00242 -0.04085 -0.04168 1.98373 A25 1.98175 -0.00040 0.00265 -0.05354 -0.05753 1.92422 D1 -1.03112 -0.00023 -0.00021 0.00410 0.00389 -1.02723 D2 2.11315 -0.00027 -0.00024 0.00225 0.00201 2.11516 D3 3.14157 -0.00001 -0.00007 0.00454 0.00447 -3.13714 D4 0.00265 -0.00004 -0.00009 0.00269 0.00259 0.00524 D5 1.03114 0.00034 0.00015 0.00529 0.00545 1.03659 D6 -2.10778 0.00030 0.00012 0.00345 0.00357 -2.10421 D7 -3.13830 -0.00011 -0.00011 -0.00486 -0.00497 3.13991 D8 0.00456 0.00006 -0.00024 0.00444 0.00421 0.00877 D9 0.00071 -0.00008 -0.00008 -0.00306 -0.00315 -0.00244 D10 -3.13962 0.00009 -0.00021 0.00623 0.00603 -3.13359 D11 3.12974 -0.00007 0.00062 -0.01010 -0.00948 3.12026 D12 0.00138 -0.00007 -0.00007 -0.00219 -0.00226 -0.00088 D13 -0.00916 -0.00011 0.00059 -0.01196 -0.01137 -0.02053 D14 -3.13752 -0.00011 -0.00010 -0.00405 -0.00416 3.14151 D15 0.00693 0.00026 -0.00041 0.01601 0.01560 0.02253 D16 -3.12919 0.00014 -0.00053 0.01173 0.01120 -3.11798 D17 -3.13593 0.00010 -0.00028 0.00674 0.00647 -3.12946 D18 0.01114 -0.00003 -0.00040 0.00246 0.00207 0.01321 D19 -0.00715 -0.00027 0.00046 -0.01567 -0.01519 -0.02234 D20 -3.10771 -0.00062 -0.00109 -0.02233 -0.02342 -3.13114 D21 3.12886 -0.00015 0.00059 -0.01131 -0.01071 3.11815 D22 0.02830 -0.00050 -0.00097 -0.01797 -0.01894 0.00936 D23 -0.00064 0.00009 0.00000 0.00149 0.00150 0.00086 D24 3.10019 0.00041 0.00155 0.00814 0.00969 3.10988 D25 -3.01332 0.00255 0.00720 0.23743 0.24198 -2.77134 D26 -0.72829 -0.00045 0.01813 0.05710 0.07789 -0.65040 D27 0.16682 0.00225 0.00574 0.23119 0.23428 0.40110 D28 2.45185 -0.00075 0.01667 0.05087 0.07019 2.52203 D29 0.00883 0.00010 -0.00053 0.01237 0.01184 0.02067 D30 3.13688 0.00010 0.00017 0.00427 0.00444 3.14132 Item Value Threshold Converged? Maximum Force 0.007205 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.364949 0.001800 NO RMS Displacement 0.054284 0.001200 NO Predicted change in Energy=-7.910276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000353 -0.024932 0.122627 2 6 0 -0.014329 0.007027 1.610185 3 6 0 1.206864 0.018488 2.283595 4 6 0 1.213610 0.050271 3.670413 5 6 0 -0.000029 0.043048 4.379055 6 6 0 -1.269149 0.030704 3.759469 7 6 0 -1.209388 0.025157 2.362617 8 1 0 -2.138213 0.015372 1.795213 9 7 0 0.043363 0.089401 5.800262 10 1 0 -0.847191 -0.275060 6.126431 11 1 0 0.807864 -0.441652 6.201402 12 1 0 2.168300 0.081679 4.195159 13 1 0 2.141966 0.012579 1.733626 14 9 0 0.663578 1.047098 -0.450563 15 9 0 -1.237457 -0.028749 -0.454072 16 9 0 0.648185 -1.130099 -0.405171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487967 0.000000 3 C 2.475690 1.394605 0.000000 4 C 3.750486 2.398800 1.387199 0.000000 5 C 4.256971 2.769141 2.418295 1.405399 0.000000 6 C 3.852214 2.488886 2.882533 2.484433 1.412340 7 C 2.545943 1.412321 2.417553 2.753522 2.351360 8 H 2.714703 2.131945 3.380543 3.840874 3.353929 9 N 5.678954 4.191283 3.704823 2.430487 1.422624 10 H 6.068390 4.601055 4.367231 3.222540 1.967790 11 H 6.146412 4.685785 3.964864 2.610081 2.051481 12 H 4.615185 3.384011 2.140661 1.089852 2.176457 13 H 2.680719 2.159832 1.084858 2.148118 3.404023 14 F 1.385135 2.405824 2.971332 4.275353 4.977319 15 F 1.364926 2.399684 3.670389 4.798474 4.989539 16 F 1.385845 2.406998 2.976716 4.280580 4.968428 6 7 8 9 10 6 C 0.000000 7 C 1.398141 0.000000 8 H 2.147978 1.088466 0.000000 9 N 2.427133 3.659361 4.561269 0.000000 10 H 2.423644 3.793101 4.528857 1.016024 0.000000 11 H 3.240393 4.361593 5.320033 1.013603 1.665107 12 H 3.465326 3.843200 4.930537 2.663038 3.598647 13 H 3.967377 3.409892 4.280623 4.576851 5.321140 14 F 4.742664 3.530771 3.736041 6.354106 6.876582 15 F 4.214079 2.817344 2.423343 6.385229 6.596666 16 F 4.729467 3.527867 3.730657 6.352982 6.754929 11 12 13 14 15 11 H 0.000000 12 H 2.479853 0.000000 13 H 4.684782 2.462644 0.000000 14 F 6.818052 4.977846 2.833115 0.000000 15 F 6.974895 5.764263 4.025945 2.184353 0.000000 16 F 6.644265 4.994216 2.848077 2.177725 2.184264 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828262 0.017916 0.007305 2 6 0 -0.340647 0.044378 -0.011292 3 6 0 0.343100 -1.171108 -0.013882 4 6 0 1.730156 -1.166216 -0.033162 5 6 0 2.428458 0.053376 -0.022349 6 6 0 1.798118 1.317244 -0.018502 7 6 0 0.401826 1.245705 -0.025394 8 1 0 -0.173446 2.169725 -0.022853 9 7 0 3.850340 0.021880 -0.055804 10 1 0 4.165696 0.915964 0.309531 11 1 0 4.253097 -0.738025 0.480595 12 1 0 2.263186 -2.116510 -0.057649 13 1 0 -0.199005 -2.110804 -0.010774 14 9 0 -2.386144 -0.653213 -1.068313 15 9 0 -2.415371 1.250112 0.003086 16 9 0 -2.360529 -0.632597 1.109164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8354877 0.6259577 0.5648567 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 597.7231890218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.46D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002180 -0.000186 -0.000382 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.227847066 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000489932 -0.000053427 -0.002445889 2 6 -0.000181553 0.000117291 -0.002575063 3 6 0.001088791 0.000848075 -0.001441096 4 6 -0.000905444 0.000164863 0.001173722 5 6 0.000955826 0.001464255 -0.004115633 6 6 0.002804730 -0.000567862 0.001958344 7 6 -0.001441461 -0.001139980 -0.003041038 8 1 -0.000337820 0.000212488 -0.000283485 9 7 -0.002640239 -0.003026678 0.000264077 10 1 -0.000546083 0.002610302 0.002360485 11 1 0.001192074 -0.000485108 -0.000241388 12 1 -0.000005787 -0.000212385 0.000065277 13 1 -0.000006545 -0.000077243 -0.000030181 14 9 -0.003086427 -0.005315402 0.002406163 15 9 0.006600693 0.000049893 0.003726299 16 9 -0.003000822 0.005410920 0.002219405 ------------------------------------------------------------------- Cartesian Forces: Max 0.006600693 RMS 0.002230868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007557015 RMS 0.001852046 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 4.32D-05 DEPred=-7.91D-04 R=-5.46D-02 Trust test=-5.46D-02 RLast= 3.72D-01 DXMaxT set to 6.84D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00586 0.01123 0.01266 0.01758 Eigenvalues --- 0.01765 0.01765 0.01765 0.01771 0.01829 Eigenvalues --- 0.03085 0.09646 0.09964 0.15191 0.15996 Eigenvalues --- 0.15997 0.16031 0.16766 0.22195 0.22969 Eigenvalues --- 0.24624 0.24976 0.25000 0.25043 0.25119 Eigenvalues --- 0.26265 0.28785 0.29864 0.33445 0.33450 Eigenvalues --- 0.34810 0.34815 0.34862 0.36965 0.37205 Eigenvalues --- 0.38475 0.39096 0.41332 0.41693 0.41795 Eigenvalues --- 0.44240 0.50779 RFO step: Lambda=-3.45015856D-04 EMin= 2.36754155D-03 Quartic linear search produced a step of -0.51144. Iteration 1 RMS(Cart)= 0.02960298 RMS(Int)= 0.00169524 Iteration 2 RMS(Cart)= 0.00159674 RMS(Int)= 0.00044201 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00044200 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 -0.00591 -0.00404 -0.01044 -0.01447 2.79738 R2 2.61753 -0.00659 -0.00588 -0.00733 -0.01321 2.60431 R3 2.57934 -0.00756 -0.00536 -0.01006 -0.01541 2.56392 R4 2.61887 -0.00656 -0.00589 -0.00734 -0.01323 2.60564 R5 2.63542 0.00011 -0.00053 0.00116 0.00062 2.63604 R6 2.66890 -0.00085 0.00113 -0.00259 -0.00146 2.66744 R7 2.62143 0.00050 0.00027 0.00065 0.00092 2.62235 R8 2.05008 0.00001 -0.00010 0.00019 0.00009 2.05017 R9 2.65582 -0.00078 0.00150 -0.00268 -0.00118 2.65464 R10 2.05952 0.00002 0.00022 -0.00040 -0.00017 2.05935 R11 2.66894 -0.00180 -0.00277 0.00061 -0.00216 2.66678 R12 2.68837 0.00229 -0.01564 0.02116 0.00552 2.69389 R13 2.64210 0.00090 -0.00028 0.00213 0.00185 2.64395 R14 2.05690 0.00043 -0.00080 0.00176 0.00096 2.05786 R15 1.92001 0.00030 -0.00608 0.00656 0.00048 1.92049 R16 1.91543 0.00106 -0.00490 0.00674 0.00184 1.91727 A1 1.98404 0.00073 0.00081 0.00109 0.00190 1.98594 A2 1.99758 -0.00124 -0.00172 -0.00333 -0.00506 1.99252 A3 1.98479 0.00062 0.00078 0.00073 0.00152 1.98631 A4 1.83564 0.00022 0.00075 0.00003 0.00078 1.83642 A5 1.80831 -0.00058 -0.00150 0.00206 0.00056 1.80887 A6 1.83486 0.00026 0.00091 -0.00024 0.00067 1.83553 A7 2.06540 0.00012 0.00077 -0.00034 0.00043 2.06583 A8 2.14223 -0.00178 -0.00253 -0.00325 -0.00578 2.13645 A9 2.07555 0.00166 0.00176 0.00358 0.00535 2.08090 A10 2.07966 -0.00101 -0.00002 -0.00219 -0.00220 2.07745 A11 2.10591 0.00048 -0.00103 0.00199 0.00095 2.10687 A12 2.09757 0.00054 0.00107 0.00022 0.00129 2.09886 A13 2.09413 -0.00024 -0.00135 0.00070 -0.00064 2.09349 A14 2.07861 0.00018 0.00058 0.00059 0.00116 2.07978 A15 2.11044 0.00006 0.00077 -0.00129 -0.00053 2.10991 A16 2.15895 0.00069 0.00055 0.00008 0.00062 2.15957 A17 2.06828 -0.00010 -0.00051 -0.00017 -0.00070 2.06758 A18 2.05551 -0.00058 -0.00017 0.00060 0.00039 2.05590 A19 1.98222 0.00072 0.00213 0.00133 0.00348 1.98570 A20 2.17547 -0.00180 -0.00291 -0.00342 -0.00634 2.16913 A21 2.03111 0.00084 0.00218 0.00088 0.00304 2.03414 A22 2.07644 0.00097 0.00078 0.00269 0.00345 2.07989 A23 1.85697 0.00473 0.03495 -0.00294 0.03350 1.89047 A24 1.98373 -0.00131 0.02132 -0.00943 0.01325 1.99698 A25 1.92422 0.00008 0.02942 -0.01030 0.02161 1.94583 D1 -1.02723 -0.00013 -0.00199 0.00254 0.00055 -1.02668 D2 2.11516 -0.00007 -0.00103 0.00369 0.00266 2.11782 D3 -3.13714 -0.00003 -0.00229 0.00424 0.00195 -3.13519 D4 0.00524 0.00003 -0.00133 0.00539 0.00406 0.00930 D5 1.03659 0.00010 -0.00279 0.00659 0.00381 1.04040 D6 -2.10421 0.00016 -0.00182 0.00774 0.00592 -2.09829 D7 3.13991 0.00018 0.00254 0.00135 0.00389 -3.13938 D8 0.00877 -0.00008 -0.00215 -0.00010 -0.00226 0.00651 D9 -0.00244 0.00012 0.00161 0.00025 0.00185 -0.00060 D10 -3.13359 -0.00014 -0.00308 -0.00121 -0.00430 -3.13789 D11 3.12026 0.00022 0.00485 0.00116 0.00600 3.12626 D12 -0.00088 -0.00019 0.00116 -0.00725 -0.00609 -0.00697 D13 -0.02053 0.00028 0.00581 0.00232 0.00813 -0.01241 D14 3.14151 -0.00013 0.00213 -0.00609 -0.00396 3.13755 D15 0.02253 -0.00039 -0.00798 -0.00188 -0.00986 0.01267 D16 -3.11798 -0.00024 -0.00573 -0.00124 -0.00696 -3.12495 D17 -3.12946 -0.00013 -0.00331 -0.00042 -0.00374 -3.13320 D18 0.01321 0.00003 -0.00106 0.00022 -0.00084 0.01237 D19 -0.02234 0.00032 0.00777 0.00126 0.00904 -0.01330 D20 -3.13114 0.00017 0.01198 -0.01762 -0.00564 -3.13677 D21 3.11815 0.00016 0.00548 0.00061 0.00609 3.12424 D22 0.00936 0.00001 0.00968 -0.01827 -0.00859 0.00077 D23 0.00086 0.00003 -0.00077 0.00099 0.00023 0.00109 D24 3.10988 0.00018 -0.00496 0.01973 0.01479 3.12467 D25 -2.77134 -0.00226 -0.12376 0.00335 -0.11947 -2.89081 D26 -0.65040 0.00033 -0.03984 -0.01739 -0.05817 -0.70857 D27 0.40110 -0.00242 -0.11982 -0.01440 -0.13327 0.26782 D28 2.52203 0.00016 -0.03590 -0.03514 -0.07197 2.45006 D29 0.02067 -0.00034 -0.00606 -0.00283 -0.00888 0.01179 D30 3.14132 0.00007 -0.00227 0.00576 0.00350 -3.13837 Item Value Threshold Converged? Maximum Force 0.007557 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.176896 0.001800 NO RMS Displacement 0.029702 0.001200 NO Predicted change in Energy=-5.532548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001233 -0.022671 0.126925 2 6 0 -0.010171 0.006082 1.606927 3 6 0 1.213256 0.026836 2.276731 4 6 0 1.221020 0.051211 3.664183 5 6 0 0.008002 0.039270 4.372584 6 6 0 -1.260412 0.018680 3.754378 7 6 0 -1.206351 0.009668 2.356331 8 1 0 -2.135969 -0.003149 1.789312 9 7 0 0.052771 0.071076 5.797072 10 1 0 -0.865737 -0.181451 6.151182 11 1 0 0.780376 -0.505185 6.206807 12 1 0 2.175327 0.083290 4.189395 13 1 0 2.147244 0.028051 1.724752 14 9 0 0.648111 1.049460 -0.445931 15 9 0 -1.235750 -0.033485 -0.435811 16 9 0 0.647138 -1.117352 -0.404587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480308 0.000000 3 C 2.469635 1.394934 0.000000 4 C 3.743201 2.397951 1.387688 0.000000 5 C 4.246120 2.765916 2.417725 1.404773 0.000000 6 C 3.840007 2.484916 2.881413 2.483284 1.411197 7 C 2.534483 1.411547 2.420977 2.757595 2.353891 8 H 2.705736 2.133628 3.384640 3.845448 3.357336 9 N 5.671178 4.191121 3.706950 2.431957 1.425546 10 H 6.088041 4.627896 4.401928 3.254820 1.993878 11 H 6.148877 4.695237 3.989477 2.639826 2.063338 12 H 4.610022 3.384007 2.141741 1.089761 2.175498 13 H 2.677980 2.160742 1.084904 2.149377 3.404041 14 F 1.378143 2.395036 2.962775 4.268227 4.964707 15 F 1.356769 2.382517 3.655017 4.780464 4.967180 16 F 1.378847 2.395902 2.969700 4.271974 4.956574 6 7 8 9 10 6 C 0.000000 7 C 1.399120 0.000000 8 H 2.151409 1.088975 0.000000 9 N 2.428949 3.664404 4.567081 0.000000 10 H 2.437313 3.814897 4.546559 1.016279 0.000000 11 H 3.233212 4.363292 5.317083 1.014578 1.678567 12 H 3.463772 3.847244 4.935093 2.662708 3.628604 13 H 3.966307 3.412599 4.283814 4.579569 5.358660 14 F 4.727321 3.517509 3.722284 6.347184 6.879592 15 F 4.190586 2.792630 2.400518 6.365536 6.599036 16 F 4.714478 3.511162 3.714879 6.342413 6.792850 11 12 13 14 15 11 H 0.000000 12 H 2.522328 0.000000 13 H 4.716088 2.465422 0.000000 14 F 6.833252 4.975151 2.828876 0.000000 15 F 6.957847 5.748184 4.014532 2.172972 0.000000 16 F 6.641010 4.988143 2.845409 2.167207 2.172789 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824204 0.017562 0.007214 2 6 0 -0.344201 0.041115 -0.011463 3 6 0 0.337889 -1.175660 -0.018751 4 6 0 1.725485 -1.169703 -0.033564 5 6 0 2.421663 0.050403 -0.025571 6 6 0 1.790719 1.312678 -0.018419 7 6 0 0.393252 1.244683 -0.018593 8 1 0 -0.183078 2.168645 -0.016405 9 7 0 3.846712 0.019675 -0.047291 10 1 0 4.189895 0.943475 0.200986 11 1 0 4.259678 -0.699629 0.537027 12 1 0 2.260391 -2.118907 -0.055119 13 1 0 -0.204733 -2.115114 -0.016971 14 9 0 -2.383125 -0.645175 -1.064077 15 9 0 -2.399276 1.246427 0.005216 16 9 0 -2.356794 -0.628216 1.102904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8491207 0.6289529 0.5672742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.0528730583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.42D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.002098 -0.000241 -0.000166 Ang= 0.24 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000060 0.000217 Ang= -0.03 deg. 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) = -624.228414675 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000186045 -0.000051702 -0.001553311 2 6 0.000153649 -0.000045712 0.000584536 3 6 0.000116655 0.000116149 -0.000149228 4 6 -0.000108629 0.000368604 0.001155216 5 6 -0.001164813 -0.001892107 0.000040678 6 6 0.001266710 0.000239338 0.001397009 7 6 -0.000263497 0.000459811 -0.000942008 8 1 0.000136033 -0.000087140 0.000150884 9 7 -0.000072929 0.000730108 -0.000403735 10 1 0.001077480 0.000055710 -0.000779532 11 1 -0.000759602 0.000109815 -0.000858503 12 1 -0.000039735 0.000086204 0.000032288 13 1 -0.000107372 0.000010254 0.000002756 14 9 -0.000251904 -0.000915689 0.000568774 15 9 0.000423848 0.000005313 0.000350088 16 9 -0.000219849 0.000811044 0.000404088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892107 RMS 0.000650898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002012602 RMS 0.000478008 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 DE= -5.24D-04 DEPred=-5.53D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.1495D+00 5.4948D-01 Trust test= 9.48D-01 RLast= 1.83D-01 DXMaxT set to 6.84D-01 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00539 0.01134 0.01342 0.01740 Eigenvalues --- 0.01765 0.01765 0.01765 0.01808 0.01828 Eigenvalues --- 0.02682 0.09697 0.10015 0.15252 0.15991 Eigenvalues --- 0.16014 0.16033 0.16689 0.22192 0.23016 Eigenvalues --- 0.24285 0.24971 0.24999 0.25046 0.25113 Eigenvalues --- 0.28222 0.29277 0.31686 0.33448 0.33654 Eigenvalues --- 0.34810 0.34815 0.34878 0.37133 0.37319 Eigenvalues --- 0.38816 0.40174 0.41585 0.41773 0.42218 Eigenvalues --- 0.45319 0.50688 RFO step: Lambda=-1.01820522D-04 EMin= 2.36040242D-03 Quartic linear search produced a step of -0.02557. Iteration 1 RMS(Cart)= 0.00859262 RMS(Int)= 0.00013979 Iteration 2 RMS(Cart)= 0.00014721 RMS(Int)= 0.00005643 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79738 0.00023 0.00017 -0.00027 -0.00010 2.79728 R2 2.60431 -0.00107 0.00004 -0.00319 -0.00314 2.60117 R3 2.56392 -0.00053 0.00013 -0.00239 -0.00226 2.56166 R4 2.60564 -0.00090 0.00004 -0.00272 -0.00268 2.60297 R5 2.63604 0.00010 -0.00004 0.00080 0.00074 2.63679 R6 2.66744 -0.00016 0.00009 -0.00105 -0.00096 2.66648 R7 2.62235 0.00014 -0.00001 0.00056 0.00055 2.62290 R8 2.05017 -0.00009 -0.00001 -0.00015 -0.00016 2.05001 R9 2.65464 -0.00074 0.00011 -0.00254 -0.00243 2.65221 R10 2.05935 -0.00002 0.00002 -0.00015 -0.00013 2.05922 R11 2.66678 -0.00148 -0.00008 -0.00238 -0.00245 2.66432 R12 2.69389 -0.00201 -0.00092 0.00234 0.00142 2.69531 R13 2.64395 0.00043 -0.00006 0.00158 0.00152 2.64548 R14 2.05786 -0.00019 -0.00006 0.00014 0.00008 2.05794 R15 1.92049 -0.00126 -0.00032 -0.00009 -0.00040 1.92009 R16 1.91727 -0.00095 -0.00029 0.00040 0.00011 1.91739 A1 1.98594 -0.00023 -0.00001 -0.00166 -0.00167 1.98427 A2 1.99252 -0.00007 0.00004 -0.00046 -0.00042 1.99211 A3 1.98631 -0.00008 0.00000 -0.00113 -0.00113 1.98517 A4 1.83642 0.00029 0.00002 0.00199 0.00201 1.83843 A5 1.80887 -0.00008 -0.00009 -0.00005 -0.00015 1.80873 A6 1.83553 0.00022 0.00003 0.00175 0.00178 1.83731 A7 2.06583 0.00012 0.00003 0.00021 0.00025 2.06608 A8 2.13645 -0.00021 0.00002 -0.00108 -0.00105 2.13540 A9 2.08090 0.00009 -0.00005 0.00087 0.00080 2.08170 A10 2.07745 -0.00015 0.00006 -0.00079 -0.00075 2.07670 A11 2.10687 0.00002 -0.00008 0.00049 0.00042 2.10729 A12 2.09886 0.00013 0.00002 0.00030 0.00033 2.09918 A13 2.09349 -0.00033 -0.00005 -0.00087 -0.00091 2.09258 A14 2.07978 0.00021 -0.00000 0.00107 0.00107 2.08084 A15 2.10991 0.00012 0.00005 -0.00021 -0.00016 2.10975 A16 2.15957 0.00082 0.00001 0.00237 0.00229 2.16186 A17 2.06758 -0.00082 -0.00001 -0.00275 -0.00288 2.06470 A18 2.05590 -0.00000 -0.00002 -0.00005 -0.00019 2.05571 A19 1.98570 -0.00011 0.00002 -0.00069 -0.00066 1.98504 A20 2.16913 -0.00032 0.00002 -0.00105 -0.00105 2.16808 A21 2.03414 0.00022 0.00003 0.00039 0.00042 2.03456 A22 2.07989 0.00010 -0.00005 0.00062 0.00057 2.08045 A23 1.89047 -0.00055 0.00089 -0.01382 -0.01310 1.87737 A24 1.99698 -0.00088 0.00073 -0.01492 -0.01434 1.98264 A25 1.94583 0.00026 0.00092 -0.01131 -0.01068 1.93515 D1 -1.02668 0.00018 -0.00011 0.00920 0.00908 -1.01759 D2 2.11782 0.00016 -0.00012 0.00706 0.00694 2.12476 D3 -3.13519 0.00003 -0.00016 0.00818 0.00801 -3.12718 D4 0.00930 0.00001 -0.00017 0.00604 0.00587 0.01517 D5 1.04040 -0.00015 -0.00024 0.00706 0.00683 1.04723 D6 -2.09829 -0.00016 -0.00024 0.00492 0.00468 -2.09361 D7 -3.13938 0.00008 0.00003 0.00368 0.00371 -3.13567 D8 0.00651 0.00008 -0.00005 0.00453 0.00448 0.01098 D9 -0.00060 0.00009 0.00003 0.00575 0.00579 0.00519 D10 -3.13789 0.00009 -0.00004 0.00660 0.00655 -3.13135 D11 3.12626 -0.00013 0.00009 -0.00678 -0.00668 3.11958 D12 -0.00697 0.00003 0.00021 -0.00059 -0.00038 -0.00735 D13 -0.01241 -0.00015 0.00008 -0.00893 -0.00885 -0.02125 D14 3.13755 0.00001 0.00021 -0.00275 -0.00254 3.13501 D15 0.01267 0.00007 -0.00015 0.00586 0.00570 0.01837 D16 -3.12495 0.00008 -0.00011 0.00634 0.00622 -3.11873 D17 -3.13320 0.00007 -0.00007 0.00502 0.00494 -3.12826 D18 0.01237 0.00008 -0.00003 0.00550 0.00546 0.01783 D19 -0.01330 -0.00020 0.00016 -0.01577 -0.01563 -0.02893 D20 -3.13677 0.00024 0.00074 0.01237 0.01311 -3.12366 D21 3.12424 -0.00022 0.00012 -0.01626 -0.01615 3.10809 D22 0.00077 0.00023 0.00070 0.01189 0.01259 0.01336 D23 0.00109 0.00014 -0.00004 0.01237 0.01235 0.01344 D24 3.12467 -0.00031 -0.00063 -0.01562 -0.01628 3.10839 D25 -2.89081 0.00010 -0.00313 -0.01532 -0.01855 -2.90936 D26 -0.70857 -0.00062 -0.00050 -0.05185 -0.05222 -0.76079 D27 0.26782 0.00051 -0.00258 0.01110 0.00839 0.27621 D28 2.45006 -0.00021 0.00005 -0.02542 -0.02528 2.42478 D29 0.01179 0.00003 -0.00008 -0.00000 -0.00008 0.01171 D30 -3.13837 -0.00013 -0.00020 -0.00634 -0.00654 3.13828 Item Value Threshold Converged? Maximum Force 0.002013 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.038283 0.001800 NO RMS Displacement 0.008619 0.001200 NO Predicted change in Energy=-5.108885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002603 -0.025039 0.128201 2 6 0 -0.009833 0.006557 1.608103 3 6 0 1.214522 0.031464 2.276888 4 6 0 1.222554 0.054028 3.664662 5 6 0 0.010436 0.029189 4.371723 6 6 0 -1.257978 0.015278 3.756298 7 6 0 -1.205499 0.011330 2.357361 8 1 0 -2.135453 -0.002387 1.790833 9 7 0 0.057650 0.076050 5.796469 10 1 0 -0.864989 -0.172166 6.142181 11 1 0 0.768583 -0.525444 6.199294 12 1 0 2.176052 0.095254 4.190558 13 1 0 2.148086 0.037968 1.724394 14 9 0 0.653060 1.041146 -0.444555 15 9 0 -1.236890 -0.029879 -0.432230 16 9 0 0.639922 -1.123016 -0.399930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480256 0.000000 3 C 2.470109 1.395327 0.000000 4 C 3.743503 2.398013 1.387981 0.000000 5 C 4.243889 2.763788 2.416230 1.403489 0.000000 6 C 3.839359 2.484489 2.881349 2.482526 1.409899 7 C 2.533266 1.411038 2.421442 2.757952 2.352970 8 H 2.704424 2.133479 3.385222 3.845859 3.356610 9 N 5.669489 4.189486 3.705104 2.429421 1.426298 10 H 6.077279 4.617478 4.393897 3.247630 1.985305 11 H 6.140301 4.687002 3.986763 2.639363 2.054852 12 H 4.611264 3.384529 2.142602 1.089690 2.174184 13 H 2.679042 2.161278 1.084819 2.149769 3.402642 14 F 1.376479 2.392322 2.956509 4.264316 4.963221 15 F 1.355571 2.381167 3.654108 4.779167 4.963596 16 F 1.377430 2.393807 2.971253 4.271511 4.948990 6 7 8 9 10 6 C 0.000000 7 C 1.399926 0.000000 8 H 2.152516 1.089017 0.000000 9 N 2.428347 3.664313 4.567381 0.000000 10 H 2.425287 3.804534 4.536203 1.016066 0.000000 11 H 3.219869 4.352651 5.304860 1.014637 1.672311 12 H 3.462302 3.847407 4.935311 2.658372 3.623296 13 H 3.966159 3.412900 4.284244 4.577463 5.351600 14 F 4.727752 3.516461 3.723134 6.343209 6.867437 15 F 4.188824 2.790073 2.397953 6.362684 6.586459 16 F 4.708712 3.506419 3.709172 6.338151 6.779978 11 12 13 14 15 11 H 0.000000 12 H 2.530070 0.000000 13 H 4.716480 2.466988 0.000000 14 F 6.827025 4.969758 2.818831 0.000000 15 F 6.945834 5.747522 4.014187 2.172363 0.000000 16 F 6.627473 4.991639 2.852227 2.164662 2.172191 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824198 0.018101 0.007552 2 6 0 -0.344265 0.040973 -0.013239 3 6 0 0.337747 -1.176287 -0.021962 4 6 0 1.725657 -1.169584 -0.034258 5 6 0 2.419507 0.050252 -0.015384 6 6 0 1.790461 1.312041 -0.017669 7 6 0 0.392175 1.244543 -0.023514 8 1 0 -0.184356 2.168431 -0.022518 9 7 0 3.844985 0.017953 -0.051342 10 1 0 4.178951 0.946487 0.190903 11 1 0 4.250904 -0.683083 0.559612 12 1 0 2.262016 -2.117701 -0.062842 13 1 0 -0.204664 -2.115765 -0.023931 14 9 0 -2.381955 -0.653392 -1.056732 15 9 0 -2.397822 1.246276 -0.003086 16 9 0 -2.353584 -0.620026 1.107487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8508078 0.6298017 0.5679344 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.3641753961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001812 -0.000036 -0.000065 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228444142 A.U. after 13 cycles NFock= 13 Conv=0.70D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000267738 0.000091013 -0.000410130 2 6 0.000131847 0.000217260 0.000912538 3 6 -0.000017449 -0.000171111 0.000045688 4 6 0.000402598 -0.000397434 0.000033220 5 6 -0.001182814 0.001692097 -0.000028172 6 6 0.000722982 -0.000302781 0.000519363 7 6 -0.000211784 -0.000573445 -0.000532532 8 1 0.000168688 0.000156979 0.000201127 9 7 -0.000077910 -0.001088852 -0.000345309 10 1 0.000392590 0.000194898 0.000052300 11 1 -0.000194934 0.000201785 -0.000013533 12 1 -0.000044528 0.000004550 -0.000014055 13 1 -0.000091552 0.000044398 -0.000066983 14 9 -0.000003031 0.000018993 -0.000092791 15 9 -0.000181457 -0.000028745 -0.000205093 16 9 -0.000080984 -0.000059606 -0.000055636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692097 RMS 0.000435315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762976 RMS 0.000202351 Search for a local minimum. Step number 7 out of a maximum of 81 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 3 5 4 6 7 DE= -2.95D-05 DEPred=-5.11D-05 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 1.1495D+00 2.3817D-01 Trust test= 5.77D-01 RLast= 7.94D-02 DXMaxT set to 6.84D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00229 0.00488 0.01140 0.01658 0.01714 Eigenvalues --- 0.01764 0.01765 0.01767 0.01827 0.02168 Eigenvalues --- 0.03170 0.09710 0.10078 0.15377 0.15973 Eigenvalues --- 0.16017 0.16031 0.16639 0.22014 0.22860 Eigenvalues --- 0.23915 0.24969 0.25005 0.25043 0.25153 Eigenvalues --- 0.28219 0.29052 0.31937 0.33452 0.33621 Eigenvalues --- 0.34812 0.34817 0.34915 0.37088 0.37399 Eigenvalues --- 0.38817 0.40151 0.41223 0.41775 0.41956 Eigenvalues --- 0.47014 0.47953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-3.44068551D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88766 0.11234 Iteration 1 RMS(Cart)= 0.00539862 RMS(Int)= 0.00002523 Iteration 2 RMS(Cart)= 0.00003291 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79728 0.00076 0.00001 0.00189 0.00190 2.79918 R2 2.60117 0.00005 0.00035 -0.00082 -0.00047 2.60070 R3 2.56166 0.00025 0.00025 -0.00008 0.00017 2.56183 R4 2.60297 0.00003 0.00030 -0.00072 -0.00042 2.60254 R5 2.63679 -0.00012 -0.00008 0.00006 -0.00003 2.63676 R6 2.66648 -0.00003 0.00011 -0.00023 -0.00013 2.66635 R7 2.62290 -0.00003 -0.00006 0.00015 0.00009 2.62299 R8 2.05001 -0.00004 0.00002 -0.00014 -0.00012 2.04989 R9 2.65221 0.00028 0.00027 -0.00020 0.00008 2.65229 R10 2.05922 -0.00005 0.00002 -0.00012 -0.00011 2.05911 R11 2.66432 -0.00075 0.00028 -0.00202 -0.00174 2.66259 R12 2.69531 -0.00032 -0.00016 -0.00121 -0.00137 2.69394 R13 2.64548 0.00023 -0.00017 0.00081 0.00064 2.64612 R14 2.05794 -0.00025 -0.00001 -0.00051 -0.00052 2.05742 R15 1.92009 -0.00039 0.00005 -0.00113 -0.00109 1.91900 R16 1.91739 -0.00026 -0.00001 -0.00072 -0.00074 1.91665 A1 1.98427 0.00012 0.00019 -0.00010 0.00009 1.98436 A2 1.99211 0.00013 0.00005 0.00012 0.00017 1.99227 A3 1.98517 0.00002 0.00013 -0.00036 -0.00023 1.98494 A4 1.83843 -0.00012 -0.00023 0.00042 0.00020 1.83863 A5 1.80873 -0.00003 0.00002 -0.00002 -0.00001 1.80872 A6 1.83731 -0.00015 -0.00020 -0.00003 -0.00023 1.83708 A7 2.06608 -0.00002 -0.00003 0.00002 -0.00001 2.06607 A8 2.13540 -0.00001 0.00012 -0.00042 -0.00031 2.13509 A9 2.08170 0.00003 -0.00009 0.00040 0.00031 2.08201 A10 2.07670 -0.00002 0.00008 -0.00015 -0.00006 2.07664 A11 2.10729 -0.00009 -0.00005 -0.00041 -0.00046 2.10683 A12 2.09918 0.00012 -0.00004 0.00055 0.00051 2.09970 A13 2.09258 -0.00008 0.00010 -0.00063 -0.00052 2.09206 A14 2.08084 0.00005 -0.00012 0.00054 0.00041 2.08126 A15 2.10975 0.00003 0.00002 0.00009 0.00010 2.10985 A16 2.16186 0.00012 -0.00026 0.00118 0.00089 2.16275 A17 2.06470 -0.00032 0.00032 -0.00146 -0.00119 2.06351 A18 2.05571 0.00022 0.00002 0.00094 0.00091 2.05662 A19 1.98504 0.00004 0.00007 -0.00010 -0.00001 1.98503 A20 2.16808 -0.00008 0.00012 -0.00058 -0.00046 2.16762 A21 2.03456 0.00013 -0.00005 0.00069 0.00064 2.03520 A22 2.08045 -0.00004 -0.00006 -0.00007 -0.00013 2.08032 A23 1.87737 0.00032 0.00147 -0.00107 0.00042 1.87779 A24 1.98264 0.00013 0.00161 -0.00209 -0.00046 1.98218 A25 1.93515 -0.00011 0.00120 -0.00163 -0.00039 1.93476 D1 -1.01759 -0.00001 -0.00102 0.00767 0.00666 -1.01094 D2 2.12476 0.00004 -0.00078 0.01026 0.00948 2.13423 D3 -3.12718 -0.00004 -0.00090 0.00709 0.00619 -3.12099 D4 0.01517 0.00001 -0.00066 0.00967 0.00901 0.02418 D5 1.04723 0.00005 -0.00077 0.00731 0.00655 1.05377 D6 -2.09361 0.00010 -0.00053 0.00989 0.00937 -2.08424 D7 -3.13567 -0.00004 -0.00042 0.00014 -0.00028 -3.13595 D8 0.01098 -0.00002 -0.00050 0.00096 0.00046 0.01144 D9 0.00519 -0.00008 -0.00065 -0.00236 -0.00301 0.00218 D10 -3.13135 -0.00006 -0.00074 -0.00154 -0.00228 -3.13362 D11 3.11958 0.00008 0.00075 0.00020 0.00095 3.12053 D12 -0.00735 -0.00009 0.00004 -0.00341 -0.00336 -0.01071 D13 -0.02125 0.00012 0.00099 0.00280 0.00380 -0.01746 D14 3.13501 -0.00004 0.00029 -0.00080 -0.00052 3.13449 D15 0.01837 -0.00006 -0.00064 -0.00159 -0.00222 0.01614 D16 -3.11873 -0.00006 -0.00070 -0.00089 -0.00159 -3.12032 D17 -3.12826 -0.00009 -0.00056 -0.00241 -0.00296 -3.13122 D18 0.01783 -0.00008 -0.00061 -0.00171 -0.00232 0.01551 D19 -0.02893 0.00018 0.00176 0.00558 0.00734 -0.02159 D20 -3.12366 -0.00031 -0.00147 -0.01130 -0.01277 -3.13643 D21 3.10809 0.00017 0.00181 0.00488 0.00669 3.11478 D22 0.01336 -0.00031 -0.00141 -0.01200 -0.01341 -0.00005 D23 0.01344 -0.00014 -0.00139 -0.00500 -0.00639 0.00704 D24 3.10839 0.00033 0.00183 0.01174 0.01359 3.12198 D25 -2.90936 0.00011 0.00208 0.00216 0.00426 -2.90510 D26 -0.76079 0.00029 0.00587 -0.00208 0.00377 -0.75703 D27 0.27621 -0.00034 -0.00094 -0.01369 -0.01461 0.26160 D28 2.42478 -0.00016 0.00284 -0.01793 -0.01510 2.40968 D29 0.01171 -0.00002 0.00001 0.00080 0.00081 0.01253 D30 3.13828 0.00015 0.00073 0.00450 0.00524 -3.13967 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.019780 0.001800 NO RMS Displacement 0.005405 0.001200 NO Predicted change in Energy=-1.724036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002497 -0.026429 0.128266 2 6 0 -0.009737 0.007796 1.609114 3 6 0 1.214601 0.034543 2.277825 4 6 0 1.222554 0.059899 3.665597 5 6 0 0.009930 0.038669 4.371992 6 6 0 -1.257724 0.017227 3.757324 7 6 0 -1.205532 0.009872 2.358050 8 1 0 -2.135453 -0.004695 1.792021 9 7 0 0.058580 0.072320 5.796337 10 1 0 -0.864076 -0.175156 6.140840 11 1 0 0.766999 -0.535911 6.192438 12 1 0 2.175792 0.101058 4.191851 13 1 0 2.147840 0.040993 1.724905 14 9 0 0.659604 1.034499 -0.446250 15 9 0 -1.236713 -0.025272 -0.432564 16 9 0 0.633452 -1.129082 -0.397497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481261 0.000000 3 C 2.470961 1.395311 0.000000 4 C 3.744451 2.397994 1.388027 0.000000 5 C 4.244243 2.763120 2.415943 1.403532 0.000000 6 C 3.840255 2.484425 2.881251 2.482341 1.408980 7 C 2.533880 1.410970 2.421588 2.758222 2.352475 8 H 2.705190 2.133608 3.385322 3.845865 3.355712 9 N 5.669260 4.188277 3.703746 2.427971 1.425573 10 H 6.075811 4.615182 4.391783 3.245937 1.984548 11 H 6.133994 4.680363 3.981201 2.635801 2.053611 12 H 4.612365 3.384636 2.142850 1.089632 2.174235 13 H 2.679132 2.160936 1.084756 2.150069 3.402606 14 F 1.376232 2.393044 2.954407 4.263103 4.962783 15 F 1.355662 2.382228 3.654959 4.780185 4.964067 16 F 1.377207 2.394300 2.974745 4.274278 4.949792 6 7 8 9 10 6 C 0.000000 7 C 1.400266 0.000000 8 H 2.152511 1.088740 0.000000 9 N 2.427606 3.663836 4.566647 0.000000 10 H 2.423452 3.802673 4.534058 1.015491 0.000000 11 H 3.214848 4.346411 5.298121 1.014247 1.671291 12 H 3.461918 3.847660 4.935301 2.656649 3.621553 13 H 3.966000 3.412762 4.284062 4.576302 5.349658 14 F 4.730859 3.520326 3.728555 6.344834 6.868378 15 F 4.190155 2.791009 2.399361 6.362901 6.585663 16 F 4.706708 3.503158 3.704735 6.335410 6.775132 11 12 13 14 15 11 H 0.000000 12 H 2.528394 0.000000 13 H 4.711517 2.467835 0.000000 14 F 6.822749 4.968110 2.813506 0.000000 15 F 6.940192 5.748596 4.014257 2.172399 0.000000 16 F 6.617925 4.995415 2.857803 2.164288 2.171898 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824485 0.018023 0.007869 2 6 0 -0.343572 0.040928 -0.014666 3 6 0 0.338444 -1.176314 -0.022928 4 6 0 1.726381 -1.169512 -0.037172 5 6 0 2.419517 0.050845 -0.023375 6 6 0 1.791116 1.311928 -0.020454 7 6 0 0.392470 1.244672 -0.023656 8 1 0 -0.183614 2.168513 -0.023589 9 7 0 3.844527 0.017262 -0.045184 10 1 0 4.177094 0.946183 0.195082 11 1 0 4.243299 -0.680296 0.573760 12 1 0 2.263157 -2.117381 -0.063892 13 1 0 -0.204351 -2.115499 -0.023732 14 9 0 -2.383287 -0.661542 -1.050406 15 9 0 -2.398511 1.246012 -0.011020 16 9 0 -2.352258 -0.611778 1.113087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8509090 0.6297877 0.5679303 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.3776672993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.42D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001718 -0.000051 -0.000017 Ang= 0.20 deg. 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) = -624.228457444 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000237554 0.000036531 0.000055824 2 6 -0.000026950 0.000065101 0.000365342 3 6 -0.000012941 0.000027955 0.000065065 4 6 0.000319664 0.000131487 -0.000274920 5 6 -0.000578252 -0.000480835 0.000009152 6 6 0.000244771 0.000145876 -0.000013502 7 6 -0.000052603 0.000118832 -0.000239690 8 1 0.000051831 -0.000028213 0.000075552 9 7 0.000071616 -0.000106200 0.000050309 10 1 -0.000028750 0.000052903 0.000158583 11 1 0.000013522 0.000131217 0.000066197 12 1 -0.000032551 0.000031390 -0.000010672 13 1 -0.000027419 0.000013556 -0.000049366 14 9 -0.000014056 0.000074256 -0.000017834 15 9 -0.000154669 -0.000002177 -0.000109367 16 9 -0.000010768 -0.000211678 -0.000130671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578252 RMS 0.000165143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375634 RMS 0.000103380 Search for a local minimum. Step number 8 out of a maximum of 81 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 3 5 4 6 7 8 DE= -1.33D-05 DEPred=-1.72D-05 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 1.1495D+00 1.2125D-01 Trust test= 7.72D-01 RLast= 4.04D-02 DXMaxT set to 6.84D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00203 0.00596 0.01135 0.01685 0.01694 Eigenvalues --- 0.01764 0.01765 0.01767 0.01828 0.03075 Eigenvalues --- 0.03424 0.09706 0.10128 0.15500 0.15658 Eigenvalues --- 0.15998 0.16032 0.16406 0.21419 0.22593 Eigenvalues --- 0.23837 0.24934 0.25020 0.25053 0.25092 Eigenvalues --- 0.28350 0.28525 0.31958 0.33461 0.33647 Eigenvalues --- 0.34793 0.34812 0.34858 0.37218 0.37416 Eigenvalues --- 0.38724 0.40175 0.40538 0.41739 0.42488 Eigenvalues --- 0.45908 0.49514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-7.40104608D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05703 -0.04632 -0.01071 Iteration 1 RMS(Cart)= 0.00439457 RMS(Int)= 0.00001590 Iteration 2 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79918 0.00020 0.00011 0.00058 0.00069 2.79987 R2 2.60070 0.00006 -0.00006 -0.00005 -0.00011 2.60059 R3 2.56183 0.00019 -0.00001 0.00030 0.00029 2.56212 R4 2.60254 0.00021 -0.00005 0.00027 0.00021 2.60276 R5 2.63676 -0.00009 0.00001 -0.00019 -0.00019 2.63657 R6 2.66635 -0.00008 -0.00002 -0.00011 -0.00013 2.66622 R7 2.62299 -0.00008 0.00001 -0.00011 -0.00010 2.62289 R8 2.04989 0.00000 -0.00001 -0.00001 -0.00002 2.04987 R9 2.65229 0.00038 -0.00002 0.00078 0.00076 2.65305 R10 2.05911 -0.00003 -0.00001 -0.00007 -0.00008 2.05902 R11 2.66259 -0.00016 -0.00013 -0.00054 -0.00066 2.66192 R12 2.69394 0.00028 -0.00006 -0.00007 -0.00014 2.69381 R13 2.64612 0.00006 0.00005 0.00016 0.00021 2.64633 R14 2.05742 -0.00008 -0.00003 -0.00028 -0.00031 2.05711 R15 1.91900 0.00007 -0.00007 -0.00021 -0.00028 1.91872 R16 1.91665 -0.00004 -0.00004 -0.00033 -0.00037 1.91628 A1 1.98436 -0.00002 -0.00001 0.00016 0.00015 1.98451 A2 1.99227 0.00001 0.00000 -0.00015 -0.00015 1.99213 A3 1.98494 0.00010 -0.00003 0.00043 0.00040 1.98535 A4 1.83863 -0.00004 0.00003 -0.00028 -0.00025 1.83838 A5 1.80872 0.00004 -0.00000 0.00033 0.00033 1.80905 A6 1.83708 -0.00011 0.00001 -0.00053 -0.00052 1.83656 A7 2.06607 -0.00005 0.00000 -0.00011 -0.00011 2.06596 A8 2.13509 -0.00002 -0.00003 -0.00015 -0.00018 2.13491 A9 2.08201 0.00007 0.00003 0.00027 0.00029 2.08230 A10 2.07664 -0.00000 -0.00001 -0.00003 -0.00004 2.07660 A11 2.10683 -0.00006 -0.00002 -0.00035 -0.00037 2.10646 A12 2.09970 0.00006 0.00003 0.00037 0.00041 2.10011 A13 2.09206 0.00001 -0.00004 -0.00005 -0.00008 2.09198 A14 2.08126 0.00000 0.00004 0.00005 0.00008 2.08134 A15 2.10985 -0.00001 0.00000 -0.00000 0.00000 2.10986 A16 2.16275 -0.00012 0.00008 -0.00030 -0.00023 2.16253 A17 2.06351 -0.00010 -0.00010 -0.00050 -0.00061 2.06291 A18 2.05662 0.00022 0.00005 0.00068 0.00072 2.05734 A19 1.98503 0.00009 -0.00001 0.00041 0.00040 1.98543 A20 2.16762 -0.00004 -0.00004 -0.00035 -0.00039 2.16723 A21 2.03520 0.00006 0.00004 0.00044 0.00048 2.03568 A22 2.08032 -0.00002 -0.00000 -0.00010 -0.00010 2.08022 A23 1.87779 0.00024 -0.00012 0.00342 0.00330 1.88109 A24 1.98218 0.00015 -0.00018 0.00243 0.00224 1.98443 A25 1.93476 -0.00006 -0.00014 0.00199 0.00184 1.93660 D1 -1.01094 -0.00003 0.00048 0.00742 0.00790 -1.00304 D2 2.13423 -0.00003 0.00061 0.00791 0.00852 2.14276 D3 -3.12099 0.00002 0.00044 0.00779 0.00823 -3.11276 D4 0.02418 0.00003 0.00058 0.00828 0.00886 0.03304 D5 1.05377 0.00008 0.00045 0.00829 0.00873 1.06251 D6 -2.08424 0.00008 0.00058 0.00878 0.00936 -2.07488 D7 -3.13595 0.00004 0.00002 0.00131 0.00133 -3.13462 D8 0.01144 0.00004 0.00007 0.00166 0.00174 0.01318 D9 0.00218 0.00003 -0.00011 0.00084 0.00073 0.00290 D10 -3.13362 0.00004 -0.00006 0.00119 0.00113 -3.13249 D11 3.12053 -0.00006 -0.00002 -0.00164 -0.00165 3.11887 D12 -0.01071 -0.00000 -0.00020 -0.00063 -0.00082 -0.01154 D13 -0.01746 -0.00005 0.00012 -0.00114 -0.00102 -0.01848 D14 3.13449 0.00000 -0.00006 -0.00014 -0.00019 3.13430 D15 0.01614 0.00003 -0.00007 0.00102 0.00095 0.01710 D16 -3.12032 0.00003 -0.00002 0.00096 0.00094 -3.11938 D17 -3.13122 0.00003 -0.00012 0.00066 0.00055 -3.13067 D18 0.01551 0.00003 -0.00007 0.00061 0.00053 0.01604 D19 -0.02159 -0.00009 0.00025 -0.00280 -0.00255 -0.02414 D20 -3.13643 0.00008 -0.00059 0.00262 0.00203 -3.13440 D21 3.11478 -0.00008 0.00021 -0.00274 -0.00253 3.11225 D22 -0.00005 0.00008 -0.00063 0.00268 0.00205 0.00199 D23 0.00704 0.00006 -0.00023 0.00241 0.00218 0.00923 D24 3.12198 -0.00010 0.00060 -0.00300 -0.00240 3.11958 D25 -2.90510 -0.00016 0.00004 -0.00131 -0.00127 -2.90637 D26 -0.75703 0.00004 -0.00034 0.00533 0.00499 -0.75204 D27 0.26160 0.00000 -0.00074 0.00379 0.00304 0.26464 D28 2.40968 0.00020 -0.00113 0.01043 0.00930 2.41898 D29 0.01253 0.00000 0.00005 -0.00044 -0.00040 0.01213 D30 -3.13967 -0.00005 0.00023 -0.00147 -0.00124 -3.14091 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.016912 0.001800 NO RMS Displacement 0.004394 0.001200 NO Predicted change in Energy=-3.702900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001974 -0.026389 0.127746 2 6 0 -0.009773 0.008257 1.608947 3 6 0 1.214289 0.036296 2.277901 4 6 0 1.221849 0.060432 3.665643 5 6 0 0.008706 0.035536 4.371830 6 6 0 -1.258296 0.014470 3.756607 7 6 0 -1.205904 0.008713 2.357221 8 1 0 -2.135645 -0.006633 1.791228 9 7 0 0.057591 0.070609 5.796060 10 1 0 -0.863213 -0.178223 6.144092 11 1 0 0.770540 -0.530537 6.194339 12 1 0 2.174776 0.103480 4.192218 13 1 0 2.147416 0.045043 1.724846 14 9 0 0.667767 1.029622 -0.446833 15 9 0 -1.236064 -0.016323 -0.433638 16 9 0 0.625558 -1.134022 -0.397957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481627 0.000000 3 C 2.471112 1.395211 0.000000 4 C 3.744596 2.397835 1.387972 0.000000 5 C 4.244549 2.763079 2.416189 1.403936 0.000000 6 C 3.840397 2.484209 2.881098 2.482239 1.408629 7 C 2.534017 1.410902 2.421650 2.758375 2.352583 8 H 2.705571 2.133725 3.385373 3.845868 3.355522 9 N 5.669457 4.188120 3.703589 2.427814 1.425501 10 H 6.079573 4.618514 4.394253 3.247638 1.986668 11 H 6.136326 4.682415 3.982047 2.635759 2.054840 12 H 4.612487 3.384466 2.142815 1.089588 2.174565 13 H 2.678752 2.160613 1.084746 2.150257 3.403042 14 F 1.376174 2.393424 2.951196 4.261314 4.964079 15 F 1.355813 2.382551 3.655057 4.780307 4.964339 16 F 1.377320 2.395017 2.979339 4.277280 4.949670 6 7 8 9 10 6 C 0.000000 7 C 1.400379 0.000000 8 H 2.152418 1.088578 0.000000 9 N 2.427772 3.664133 4.566720 0.000000 10 H 2.427613 3.806937 4.538276 1.015344 0.000000 11 H 3.218034 4.349781 5.301676 1.014050 1.672064 12 H 3.461743 3.847752 4.935241 2.656287 3.621953 13 H 3.965837 3.412620 4.283887 4.576331 5.351959 14 F 4.733832 3.523581 3.733880 6.345529 6.873360 15 F 4.190418 2.791134 2.399869 6.363194 6.590278 16 F 4.704077 3.500157 3.699700 6.335580 6.777049 11 12 13 14 15 11 H 0.000000 12 H 2.526330 0.000000 13 H 4.712053 2.468215 0.000000 14 F 6.822743 4.964837 2.806234 0.000000 15 F 6.944131 5.748628 4.013820 2.172268 0.000000 16 F 6.621448 5.000119 2.865752 2.164608 2.171672 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824619 0.017659 0.007762 2 6 0 -0.343358 0.040844 -0.015575 3 6 0 0.338704 -1.176259 -0.023651 4 6 0 1.726594 -1.169302 -0.037012 5 6 0 2.419695 0.051518 -0.021362 6 6 0 1.790961 1.312046 -0.020363 7 6 0 0.392205 1.244799 -0.024743 8 1 0 -0.183692 2.168566 -0.025005 9 7 0 3.844594 0.017414 -0.044877 10 1 0 4.180910 0.944803 0.195468 11 1 0 4.245674 -0.683969 0.567899 12 1 0 2.263539 -2.117004 -0.064473 13 1 0 -0.204366 -2.115272 -0.025364 14 9 0 -2.383801 -0.670816 -1.044461 15 9 0 -2.398927 1.245479 -0.021557 16 9 0 -2.352307 -0.602091 1.118826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8510143 0.6296527 0.5678335 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.3423992925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.43D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001939 -0.000015 -0.000014 Ang= 0.22 deg. 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) = -624.228462353 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000070561 0.000069288 0.000109063 2 6 -0.000088247 0.000102083 0.000002030 3 6 0.000017463 0.000015673 0.000102063 4 6 0.000138069 -0.000008659 -0.000178301 5 6 -0.000180607 -0.000062543 0.000117979 6 6 -0.000006735 0.000017071 -0.000054775 7 6 0.000085454 -0.000046077 -0.000011508 8 1 -0.000009066 0.000020754 0.000003893 9 7 0.000066310 0.000025421 -0.000037876 10 1 -0.000058825 -0.000016055 0.000015399 11 1 0.000027266 -0.000000452 0.000027361 12 1 -0.000002843 0.000013019 0.000000514 13 1 0.000001568 0.000020906 -0.000013778 14 9 0.000051298 0.000000900 0.000035201 15 9 -0.000139597 -0.000013857 -0.000048489 16 9 0.000027931 -0.000137473 -0.000068776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180607 RMS 0.000069026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161980 RMS 0.000040806 Search for a local minimum. Step number 9 out of a maximum of 81 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 3 5 4 6 7 8 9 DE= -4.91D-06 DEPred=-3.70D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.1495D+00 7.5795D-02 Trust test= 1.33D+00 RLast= 2.53D-02 DXMaxT set to 6.84D-01 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00103 0.00586 0.01116 0.01640 0.01692 Eigenvalues --- 0.01761 0.01765 0.01768 0.01842 0.03147 Eigenvalues --- 0.03411 0.09693 0.10252 0.15548 0.15910 Eigenvalues --- 0.15997 0.16034 0.16879 0.21824 0.22675 Eigenvalues --- 0.23832 0.24717 0.24984 0.25048 0.25258 Eigenvalues --- 0.28357 0.30030 0.32428 0.33403 0.33996 Eigenvalues --- 0.34812 0.34829 0.35034 0.37231 0.37366 Eigenvalues --- 0.38680 0.40152 0.40627 0.41768 0.42386 Eigenvalues --- 0.45737 0.48804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-6.51815995D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.30616 -0.46103 -0.23281 Iteration 1 RMS(Cart)= 0.01734525 RMS(Int)= 0.00023382 Iteration 2 RMS(Cart)= 0.00024995 RMS(Int)= 0.00001489 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79987 -0.00003 0.00268 -0.00193 0.00074 2.80061 R2 2.60059 0.00001 -0.00128 0.00044 -0.00083 2.59976 R3 2.56212 0.00015 0.00016 0.00053 0.00070 2.56281 R4 2.60276 0.00015 -0.00049 0.00094 0.00045 2.60321 R5 2.63657 0.00002 -0.00023 0.00021 -0.00002 2.63655 R6 2.66622 -0.00007 -0.00057 -0.00017 -0.00074 2.66548 R7 2.62289 -0.00009 -0.00002 -0.00045 -0.00047 2.62242 R8 2.04987 0.00001 -0.00016 0.00013 -0.00003 2.04985 R9 2.65305 0.00016 0.00102 0.00023 0.00125 2.65431 R10 2.05902 -0.00000 -0.00027 0.00012 -0.00015 2.05887 R11 2.66192 0.00001 -0.00310 0.00156 -0.00154 2.66038 R12 2.69381 0.00001 -0.00089 0.00107 0.00018 2.69398 R13 2.64633 -0.00002 0.00123 -0.00069 0.00054 2.64687 R14 2.05711 0.00001 -0.00096 0.00057 -0.00039 2.05672 R15 1.91872 0.00006 -0.00140 0.00125 -0.00016 1.91857 R16 1.91628 0.00003 -0.00123 0.00101 -0.00022 1.91606 A1 1.98451 -0.00007 -0.00002 -0.00037 -0.00039 1.98412 A2 1.99213 -0.00001 -0.00028 0.00001 -0.00027 1.99186 A3 1.98535 0.00003 0.00038 0.00003 0.00041 1.98576 A4 1.83838 0.00006 0.00011 0.00062 0.00073 1.83911 A5 1.80905 0.00002 0.00061 -0.00021 0.00040 1.80945 A6 1.83656 -0.00003 -0.00079 -0.00004 -0.00083 1.83573 A7 2.06596 -0.00002 -0.00017 -0.00012 -0.00029 2.06567 A8 2.13491 0.00001 -0.00082 0.00042 -0.00041 2.13450 A9 2.08230 0.00002 0.00098 -0.00030 0.00068 2.08298 A10 2.07660 0.00000 -0.00029 0.00006 -0.00023 2.07637 A11 2.10646 -0.00001 -0.00096 0.00042 -0.00055 2.10591 A12 2.10011 0.00001 0.00125 -0.00047 0.00077 2.10088 A13 2.09198 -0.00000 -0.00074 0.00040 -0.00034 2.09164 A14 2.08134 0.00000 0.00070 -0.00034 0.00036 2.08169 A15 2.10986 -0.00000 0.00004 -0.00006 -0.00002 2.10984 A16 2.16253 -0.00004 0.00070 -0.00055 0.00013 2.16266 A17 2.06291 -0.00001 -0.00271 0.00120 -0.00154 2.06137 A18 2.05734 0.00005 0.00203 -0.00065 0.00135 2.05869 A19 1.98543 -0.00000 0.00064 -0.00033 0.00031 1.98574 A20 2.16723 0.00002 -0.00134 0.00074 -0.00060 2.16663 A21 2.03568 -0.00000 0.00150 -0.00069 0.00081 2.03650 A22 2.08022 -0.00002 -0.00016 -0.00005 -0.00021 2.08001 A23 1.88109 -0.00001 0.00384 -0.00208 0.00171 1.88280 A24 1.98443 0.00003 0.00083 -0.00033 0.00046 1.98488 A25 1.93660 0.00000 0.00091 -0.00062 0.00022 1.93681 D1 -1.00304 0.00003 0.02253 0.01348 0.03601 -0.96703 D2 2.14276 0.00004 0.02524 0.01556 0.04079 2.18355 D3 -3.11276 0.00001 0.02262 0.01292 0.03554 -3.07721 D4 0.03304 0.00002 0.02533 0.01500 0.04033 0.07337 D5 1.06251 0.00003 0.02360 0.01295 0.03655 1.09906 D6 -2.07488 0.00004 0.02631 0.01503 0.04134 -2.03354 D7 -3.13462 0.00003 0.00334 0.00211 0.00545 -3.12916 D8 0.01318 0.00003 0.00483 0.00171 0.00655 0.01972 D9 0.00290 0.00001 0.00071 0.00010 0.00081 0.00371 D10 -3.13249 0.00001 0.00221 -0.00030 0.00190 -3.13059 D11 3.11887 -0.00003 -0.00420 -0.00161 -0.00582 3.11305 D12 -0.01154 -0.00003 -0.00407 -0.00257 -0.00665 -0.01818 D13 -0.01848 -0.00001 -0.00147 0.00049 -0.00098 -0.01946 D14 3.13430 -0.00001 -0.00134 -0.00047 -0.00181 3.13249 D15 0.01710 0.00000 0.00169 -0.00073 0.00095 0.01805 D16 -3.11938 0.00001 0.00222 -0.00040 0.00182 -3.11756 D17 -3.13067 -0.00000 0.00019 -0.00033 -0.00014 -3.13081 D18 0.01604 0.00000 0.00072 0.00000 0.00073 0.01676 D19 -0.02414 -0.00001 -0.00364 0.00087 -0.00277 -0.02691 D20 -3.13440 0.00001 -0.00174 0.00107 -0.00068 -3.13508 D21 3.11225 -0.00002 -0.00418 0.00053 -0.00365 3.10860 D22 0.00199 0.00000 -0.00228 0.00072 -0.00156 0.00044 D23 0.00923 0.00001 0.00280 -0.00030 0.00250 0.01173 D24 3.11958 -0.00001 0.00083 -0.00046 0.00037 3.11994 D25 -2.90637 -0.00001 -0.00391 0.00262 -0.00131 -2.90768 D26 -0.75204 0.00000 0.00044 0.00008 0.00054 -0.75149 D27 0.26464 0.00001 -0.00210 0.00280 0.00067 0.26531 D28 2.41898 0.00003 0.00224 0.00026 0.00253 2.42150 D29 0.01213 0.00000 -0.00025 -0.00038 -0.00063 0.01150 D30 -3.14091 -0.00000 -0.00037 0.00060 0.00023 -3.14069 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.066080 0.001800 NO RMS Displacement 0.017347 0.001200 NO Predicted change in Energy=-2.999359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001352 -0.028125 0.127776 2 6 0 -0.010005 0.011259 1.609248 3 6 0 1.213794 0.046854 2.278304 4 6 0 1.220803 0.068863 3.665838 5 6 0 0.006902 0.033139 4.371579 6 6 0 -1.258956 0.006173 3.756098 7 6 0 -1.206333 0.003109 2.356427 8 1 0 -2.135842 -0.016165 1.790572 9 7 0 0.056887 0.065582 5.795927 10 1 0 -0.861362 -0.189564 6.145889 11 1 0 0.774895 -0.530372 6.192623 12 1 0 2.172926 0.119508 4.193025 13 1 0 2.146521 0.064030 1.724799 14 9 0 0.702044 1.004332 -0.448340 15 9 0 -1.234284 0.018646 -0.435184 16 9 0 0.590983 -1.156934 -0.394333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482021 0.000000 3 C 2.471229 1.395201 0.000000 4 C 3.744456 2.397450 1.387726 0.000000 5 C 4.244253 2.762469 2.416314 1.404600 0.000000 6 C 3.840243 2.483721 2.880976 2.482193 1.407814 7 C 2.533740 1.410512 2.421783 2.758600 2.352378 8 H 2.705750 2.133733 3.385545 3.845896 3.354904 9 N 5.669225 4.187566 3.703033 2.427342 1.425595 10 H 6.081395 4.620200 4.395495 3.248515 1.987878 11 H 6.134915 4.681534 3.980919 2.634874 2.055131 12 H 4.612541 3.384200 2.142748 1.089509 2.175087 13 H 2.678121 2.160264 1.084732 2.150491 3.403581 14 F 1.375733 2.393089 2.934832 4.250962 4.965688 15 F 1.356183 2.382985 3.654709 4.779995 4.964445 16 F 1.377559 2.395872 2.996663 4.287685 4.946852 6 7 8 9 10 6 C 0.000000 7 C 1.400664 0.000000 8 H 2.152376 1.088370 0.000000 9 N 2.428142 3.664668 4.567014 0.000000 10 H 2.430534 3.810007 4.541272 1.015261 0.000000 11 H 3.218864 4.350434 5.302345 1.013936 1.672027 12 H 3.461440 3.847862 4.935147 2.655151 3.621617 13 H 3.965703 3.412374 4.283619 4.576096 5.353290 14 F 4.745434 3.537098 3.756027 6.347311 6.881387 15 F 4.191373 2.791793 2.401668 6.363652 6.594918 16 F 4.690541 3.484642 3.675697 6.332387 6.769019 11 12 13 14 15 11 H 0.000000 12 H 2.524921 0.000000 13 H 4.711277 2.468991 0.000000 14 F 6.816379 4.948604 2.773664 0.000000 15 F 6.947377 5.748006 4.012160 2.172813 0.000000 16 F 6.619245 5.017540 2.898477 2.164791 2.171465 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824590 0.017230 0.007626 2 6 0 -0.343020 0.040789 -0.020349 3 6 0 0.339007 -1.176328 -0.027611 4 6 0 1.726670 -1.169093 -0.038654 5 6 0 2.419423 0.052651 -0.020343 6 6 0 1.790598 1.312221 -0.022083 7 6 0 0.391571 1.244884 -0.028952 8 1 0 -0.184069 2.168562 -0.031646 9 7 0 3.844429 0.017112 -0.040719 10 1 0 4.182757 0.943640 0.199772 11 1 0 4.243798 -0.685338 0.571763 12 1 0 2.264132 -2.116379 -0.067198 13 1 0 -0.204600 -2.115007 -0.031497 14 9 0 -2.385068 -0.711492 -1.015833 15 9 0 -2.399965 1.243050 -0.066804 16 9 0 -2.349520 -0.559267 1.143307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8505647 0.6297087 0.5678849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.3427088197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.43D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999963 0.008653 -0.000097 -0.000059 Ang= 0.99 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228470643 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000112448 0.000150545 0.000267111 2 6 -0.000047783 0.000168404 -0.000502719 3 6 0.000030573 -0.000007199 0.000060943 4 6 -0.000203340 -0.000049483 -0.000007049 5 6 0.000649000 0.000117621 0.000212503 6 6 -0.000428489 -0.000064219 -0.000235394 7 6 0.000144109 -0.000106868 0.000393068 8 1 -0.000086941 0.000019965 -0.000105181 9 7 -0.000038226 0.000099362 -0.000046184 10 1 -0.000112342 -0.000040153 -0.000065607 11 1 0.000066475 -0.000064896 0.000020978 12 1 0.000029129 -0.000013927 0.000020456 13 1 0.000025253 0.000030954 0.000036944 14 9 0.000051224 -0.000074408 0.000048454 15 9 0.000023676 -0.000032643 0.000003697 16 9 0.000010130 -0.000133058 -0.000102021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649000 RMS 0.000174013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378960 RMS 0.000086243 Search for a local minimum. Step number 10 out of a maximum of 81 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 3 5 4 6 7 8 9 10 DE= -8.29D-06 DEPred=-3.00D-06 R= 2.76D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-02 DXNew= 1.1495D+00 2.8647D-01 Trust test= 2.76D+00 RLast= 9.55D-02 DXMaxT set to 6.84D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00589 0.01096 0.01678 0.01723 Eigenvalues --- 0.01765 0.01767 0.01772 0.01865 0.03151 Eigenvalues --- 0.03598 0.09686 0.10245 0.15531 0.15992 Eigenvalues --- 0.16030 0.16207 0.17422 0.22255 0.23601 Eigenvalues --- 0.24320 0.24652 0.25038 0.25063 0.28000 Eigenvalues --- 0.29249 0.30490 0.32906 0.33331 0.34316 Eigenvalues --- 0.34816 0.34840 0.35215 0.37247 0.37519 Eigenvalues --- 0.38945 0.40686 0.41402 0.41906 0.45254 Eigenvalues --- 0.48652 5.75270 Eigenvalue 1 is 9.70D-07 Eigenvector: D6 D2 D4 D5 D1 1 0.43323 0.42741 0.42259 0.38280 0.37699 D3 D12 D8 D11 D7 1 0.37217 -0.06914 0.06842 -0.06081 0.05678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-4.92452095D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda=-4.92452459D-05 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09039545 RMS(Int)= 0.01158289 Iteration 2 RMS(Cart)= 0.01586340 RMS(Int)= 0.00019944 Iteration 3 RMS(Cart)= 0.00023448 RMS(Int)= 0.00003557 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80061 -0.00021 0.00000 0.00421 0.00421 2.80483 R2 2.59976 -0.00005 0.00000 -0.00507 -0.00507 2.59469 R3 2.56281 -0.00002 0.00000 0.00428 0.00428 2.56710 R4 2.60321 0.00015 0.00000 0.00311 0.00311 2.60632 R5 2.63655 0.00013 0.00000 0.00003 0.00005 2.63660 R6 2.66548 0.00008 0.00000 -0.00436 -0.00433 2.66115 R7 2.62242 0.00003 0.00000 -0.00280 -0.00280 2.61962 R8 2.04985 0.00000 0.00000 -0.00016 -0.00016 2.04969 R9 2.65431 -0.00016 0.00000 0.00748 0.00746 2.66177 R10 2.05887 0.00003 0.00000 -0.00086 -0.00086 2.05802 R11 2.66038 0.00038 0.00000 -0.00883 -0.00886 2.65153 R12 2.69398 -0.00009 0.00000 0.00095 0.00095 2.69493 R13 2.64687 -0.00013 0.00000 0.00308 0.00308 2.64995 R14 2.05672 0.00013 0.00000 -0.00220 -0.00220 2.05453 R15 1.91857 0.00009 0.00000 -0.00081 -0.00081 1.91776 R16 1.91606 0.00009 0.00000 -0.00120 -0.00120 1.91486 A1 1.98412 -0.00005 0.00000 -0.00243 -0.00243 1.98170 A2 1.99186 0.00001 0.00000 -0.00155 -0.00155 1.99031 A3 1.98576 0.00007 0.00000 0.00268 0.00268 1.98844 A4 1.83911 0.00006 0.00000 0.00458 0.00458 1.84369 A5 1.80945 -0.00003 0.00000 0.00237 0.00237 1.81182 A6 1.83573 -0.00007 0.00000 -0.00539 -0.00539 1.83034 A7 2.06567 0.00008 0.00000 -0.00164 -0.00180 2.06387 A8 2.13450 0.00003 0.00000 -0.00240 -0.00256 2.13194 A9 2.08298 -0.00011 0.00000 0.00381 0.00373 2.08671 A10 2.07637 0.00004 0.00000 -0.00130 -0.00128 2.07509 A11 2.10591 0.00002 0.00000 -0.00324 -0.00326 2.10265 A12 2.10088 -0.00007 0.00000 0.00450 0.00447 2.10535 A13 2.09164 0.00004 0.00000 -0.00195 -0.00196 2.08968 A14 2.08169 -0.00002 0.00000 0.00210 0.00210 2.08380 A15 2.10984 -0.00002 0.00000 -0.00018 -0.00018 2.10965 A16 2.16266 -0.00004 0.00000 0.00067 0.00061 2.16327 A17 2.06137 0.00021 0.00000 -0.00885 -0.00886 2.05251 A18 2.05869 -0.00017 0.00000 0.00785 0.00785 2.06654 A19 1.98574 -0.00005 0.00000 0.00179 0.00177 1.98751 A20 2.16663 0.00011 0.00000 -0.00333 -0.00330 2.16333 A21 2.03650 -0.00010 0.00000 0.00463 0.00461 2.04111 A22 2.08001 -0.00001 0.00000 -0.00126 -0.00128 2.07874 A23 1.88280 -0.00017 0.00000 0.00987 0.00984 1.89264 A24 1.98488 -0.00000 0.00000 0.00282 0.00279 1.98768 A25 1.93681 0.00005 0.00000 0.00137 0.00132 1.93813 D1 -0.96703 0.00005 0.00000 0.21435 0.21439 -0.75265 D2 2.18355 0.00008 0.00000 0.24478 0.24475 2.42830 D3 -3.07721 -0.00000 0.00000 0.21131 0.21134 -2.86587 D4 0.07337 0.00003 0.00000 0.24173 0.24170 0.31507 D5 1.09906 0.00003 0.00000 0.21766 0.21769 1.31675 D6 -2.03354 0.00006 0.00000 0.24808 0.24805 -1.78549 D7 -3.12916 0.00002 0.00000 0.03397 0.03399 -3.09517 D8 0.01972 0.00003 0.00000 0.04082 0.04083 0.06055 D9 0.00371 -0.00001 0.00000 0.00443 0.00441 0.00812 D10 -3.13059 -0.00000 0.00000 0.01128 0.01124 -3.11935 D11 3.11305 -0.00002 0.00000 -0.03629 -0.03631 3.07675 D12 -0.01818 -0.00003 0.00000 -0.04122 -0.04125 -0.05943 D13 -0.01946 0.00001 0.00000 -0.00555 -0.00553 -0.02499 D14 3.13249 0.00000 0.00000 -0.01048 -0.01047 3.12201 D15 0.01805 -0.00001 0.00000 0.00576 0.00576 0.02381 D16 -3.11756 -0.00001 0.00000 0.01093 0.01093 -3.10663 D17 -3.13081 -0.00001 0.00000 -0.00110 -0.00112 -3.13193 D18 0.01676 -0.00001 0.00000 0.00407 0.00406 0.02082 D19 -0.02691 0.00002 0.00000 -0.01618 -0.01617 -0.04308 D20 -3.13508 -0.00001 0.00000 -0.00420 -0.00423 -3.13931 D21 3.10860 0.00002 0.00000 -0.02143 -0.02142 3.08719 D22 0.00044 -0.00001 0.00000 -0.00945 -0.00948 -0.00904 D23 0.01173 -0.00002 0.00000 0.01453 0.01454 0.02626 D24 3.11994 0.00002 0.00000 0.00227 0.00221 3.12215 D25 -2.90768 0.00005 0.00000 -0.00728 -0.00730 -2.91498 D26 -0.75149 -0.00001 0.00000 0.00371 0.00373 -0.74776 D27 0.26531 0.00001 0.00000 0.00410 0.00408 0.26939 D28 2.42150 -0.00004 0.00000 0.01509 0.01511 2.43661 D29 0.01150 0.00001 0.00000 -0.00368 -0.00370 0.00781 D30 -3.14069 0.00001 0.00000 0.00140 0.00137 -3.13931 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.409739 0.001800 NO RMS Displacement 0.103683 0.001200 NO Predicted change in Energy=-4.878914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002921 -0.038940 0.128310 2 6 0 -0.012175 0.030083 1.610877 3 6 0 1.209085 0.110663 2.280720 4 6 0 1.213423 0.119511 3.666928 5 6 0 -0.002978 0.018552 4.369908 6 6 0 -1.261647 -0.043815 3.752958 7 6 0 -1.208232 -0.030225 2.351749 8 1 0 -2.136112 -0.073185 1.786759 9 7 0 0.054025 0.035088 5.794770 10 1 0 -0.848025 -0.258218 6.155551 11 1 0 0.801645 -0.528693 6.182054 12 1 0 2.159454 0.215243 4.197872 13 1 0 2.137945 0.178587 1.724780 14 9 0 0.891916 0.831649 -0.452235 15 9 0 -1.197783 0.224002 -0.450100 16 9 0 0.374159 -1.269969 -0.370650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484249 0.000000 3 C 2.471858 1.395228 0.000000 4 C 3.743292 2.395294 1.386243 0.000000 5 C 4.241992 2.759071 2.417083 1.408547 0.000000 6 C 3.838910 2.480958 2.880254 2.481944 1.403127 7 C 2.531926 1.408219 2.422461 2.759806 2.351166 8 H 2.706859 2.133707 3.386464 3.845979 3.351319 9 N 5.667174 4.184420 3.699787 2.424674 1.426098 10 H 6.090963 4.629884 4.402509 3.253535 1.994800 11 H 6.125817 4.676558 3.974316 2.629751 2.056883 12 H 4.612654 3.382721 2.142337 1.089055 2.178163 13 H 2.674764 2.158250 1.084649 2.151783 3.406738 14 F 1.373050 2.390882 2.844198 4.192614 4.971421 15 F 1.358450 2.385560 3.641873 4.772290 4.970136 16 F 1.379207 2.401216 3.103710 4.351673 4.927009 6 7 8 9 10 6 C 0.000000 7 C 1.402293 0.000000 8 H 2.152090 1.087208 0.000000 9 N 2.430270 3.667690 4.568652 0.000000 10 H 2.447346 3.827615 4.558481 1.014833 0.000000 11 H 3.223785 4.354230 5.306272 1.013299 1.671907 12 H 3.459622 3.848341 4.934424 2.648655 3.619614 13 H 3.964870 3.410805 4.281915 4.574728 5.360834 14 F 4.804989 3.607738 3.873083 6.353082 6.919396 15 F 4.212067 2.813379 2.443833 6.371901 6.632458 16 F 4.602549 3.384137 3.519682 6.310156 6.716299 11 12 13 14 15 11 H 0.000000 12 H 2.516757 0.000000 13 H 4.706722 2.473456 0.000000 14 F 6.772922 4.859023 2.592002 0.000000 15 F 6.967764 5.733651 3.982368 2.176254 0.000000 16 F 6.608341 5.124893 3.098401 2.165993 2.170084 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824180 0.013826 0.007320 2 6 0 -0.341264 0.039920 -0.049900 3 6 0 0.341079 -1.177069 -0.051861 4 6 0 1.727287 -1.167775 -0.048676 5 6 0 2.417509 0.059590 -0.014437 6 6 0 1.787857 1.313376 -0.032437 7 6 0 0.387412 1.244947 -0.054706 8 1 0 -0.186904 2.167923 -0.071919 9 7 0 3.842948 0.016253 -0.015459 10 1 0 4.192298 0.937796 0.226611 11 1 0 4.232321 -0.692497 0.595145 12 1 0 2.268215 -2.112358 -0.083344 13 1 0 -0.205200 -2.113952 -0.069016 14 9 0 -2.388163 -0.931286 -0.813627 15 9 0 -2.411782 1.190785 -0.331616 16 9 0 -2.330674 -0.288563 1.254011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8470231 0.6301723 0.5682934 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.3551751884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.48D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998665 0.051646 -0.000600 -0.000535 Ang= 5.92 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228491353 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000498111 0.000490900 0.001199717 2 6 0.001222201 0.000122650 -0.003416455 3 6 0.000163180 -0.000029526 -0.000210610 4 6 -0.002337333 -0.000312716 0.001277936 5 6 0.005785656 0.001423019 0.000797461 6 6 -0.003071398 -0.000590398 -0.001586962 7 6 0.000398591 -0.000411305 0.002768915 8 1 -0.000716919 -0.000046036 -0.000888399 9 7 -0.000753611 0.000420994 -0.000124434 10 1 -0.000387618 -0.000171290 -0.000515949 11 1 0.000302315 -0.000397783 -0.000040444 12 1 0.000225345 -0.000167309 0.000141051 13 1 -0.000039028 -0.000050825 0.000396589 14 9 -0.000416040 -0.000337185 -0.000006205 15 9 0.000483260 -0.000150915 0.000175412 16 9 -0.000360489 0.000207724 0.000032378 ------------------------------------------------------------------- Cartesian Forces: Max 0.005785656 RMS 0.001311620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754867 RMS 0.000690106 Search for a local minimum. Step number 11 out of a maximum of 81 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 10 11 DE= -2.07D-05 DEPred=-4.88D-05 R= 4.24D-01 Trust test= 4.24D-01 RLast= 5.71D-01 DXMaxT set to 6.84D-01 ITU= 0 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00021 0.00529 0.00825 0.01588 0.01708 Eigenvalues --- 0.01766 0.01768 0.01773 0.01868 0.03140 Eigenvalues --- 0.03517 0.09483 0.10521 0.15423 0.15985 Eigenvalues --- 0.16023 0.16096 0.17263 0.21457 0.22523 Eigenvalues --- 0.23620 0.24400 0.25055 0.27015 0.27556 Eigenvalues --- 0.29173 0.29365 0.31893 0.32998 0.34656 Eigenvalues --- 0.34826 0.34909 0.35185 0.37247 0.37594 Eigenvalues --- 0.39015 0.40224 0.40742 0.41693 0.45246 Eigenvalues --- 0.47670 5.53502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.53114957D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.68893 0.31107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.03241384 RMS(Int)= 0.00080840 Iteration 2 RMS(Cart)= 0.00087250 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80483 -0.00142 -0.00131 -0.00056 -0.00187 2.80296 R2 2.59469 -0.00048 0.00158 -0.00010 0.00148 2.59617 R3 2.56710 -0.00053 -0.00133 0.00126 -0.00007 2.56703 R4 2.60632 -0.00029 -0.00097 -0.00006 -0.00103 2.60530 R5 2.63660 0.00073 -0.00002 0.00004 0.00002 2.63662 R6 2.66115 0.00099 0.00135 0.00003 0.00137 2.66252 R7 2.61962 0.00098 0.00087 0.00012 0.00100 2.62062 R8 2.04969 -0.00024 0.00005 -0.00031 -0.00027 2.04942 R9 2.66177 -0.00215 -0.00232 0.00010 -0.00222 2.65955 R10 2.05802 0.00025 0.00027 0.00005 0.00032 2.05834 R11 2.65153 0.00275 0.00276 0.00065 0.00341 2.65493 R12 2.69493 -0.00072 -0.00030 -0.00053 -0.00082 2.69411 R13 2.64995 -0.00102 -0.00096 -0.00059 -0.00155 2.64840 R14 2.05453 0.00108 0.00068 0.00051 0.00119 2.05572 R15 1.91776 0.00021 0.00025 0.00009 0.00034 1.91810 R16 1.91486 0.00043 0.00037 0.00002 0.00039 1.91525 A1 1.98170 0.00045 0.00075 0.00099 0.00174 1.98344 A2 1.99031 -0.00009 0.00048 -0.00095 -0.00047 1.98984 A3 1.98844 0.00005 -0.00083 -0.00005 -0.00088 1.98756 A4 1.84369 -0.00019 -0.00142 -0.00061 -0.00203 1.84166 A5 1.81182 -0.00006 -0.00074 0.00124 0.00051 1.81232 A6 1.83034 -0.00022 0.00168 -0.00058 0.00110 1.83143 A7 2.06387 0.00180 0.00056 0.00249 0.00308 2.06695 A8 2.13194 -0.00107 0.00080 -0.00247 -0.00164 2.13030 A9 2.08671 -0.00073 -0.00116 0.00001 -0.00113 2.08558 A10 2.07509 0.00017 0.00040 -0.00014 0.00025 2.07534 A11 2.10265 0.00024 0.00101 -0.00005 0.00097 2.10362 A12 2.10535 -0.00041 -0.00139 0.00020 -0.00119 2.10416 A13 2.08968 0.00027 0.00061 0.00005 0.00067 2.09035 A14 2.08380 -0.00011 -0.00065 -0.00003 -0.00069 2.08311 A15 2.10965 -0.00015 0.00006 -0.00002 0.00004 2.10969 A16 2.16327 0.00004 -0.00019 -0.00007 -0.00025 2.16303 A17 2.05251 0.00154 0.00275 0.00040 0.00315 2.05566 A18 2.06654 -0.00156 -0.00244 -0.00033 -0.00277 2.06377 A19 1.98751 -0.00036 -0.00055 -0.00020 -0.00074 1.98677 A20 2.16333 0.00063 0.00103 0.00033 0.00136 2.16469 A21 2.04111 -0.00071 -0.00143 -0.00033 -0.00176 2.03934 A22 2.07874 0.00008 0.00040 -0.00000 0.00040 2.07914 A23 1.89264 -0.00099 -0.00306 0.00021 -0.00285 1.88980 A24 1.98768 -0.00023 -0.00087 0.00058 -0.00028 1.98740 A25 1.93813 0.00037 -0.00041 0.00057 0.00018 1.93831 D1 -0.75265 -0.00006 -0.06669 -0.00027 -0.06697 -0.81962 D2 2.42830 0.00002 -0.07613 -0.00145 -0.07757 2.35073 D3 -2.86587 -0.00008 -0.06574 0.00051 -0.06524 -2.93111 D4 0.31507 -0.00000 -0.07518 -0.00067 -0.07584 0.23923 D5 1.31675 0.00025 -0.06772 0.00206 -0.06566 1.25109 D6 -1.78549 0.00032 -0.07716 0.00089 -0.07626 -1.86176 D7 -3.09517 -0.00006 -0.01057 -0.00147 -0.01206 -3.10723 D8 0.06055 -0.00006 -0.01270 -0.00189 -0.01461 0.04594 D9 0.00812 -0.00014 -0.00137 -0.00039 -0.00175 0.00637 D10 -3.11935 -0.00013 -0.00350 -0.00081 -0.00430 -3.12365 D11 3.07675 0.00013 0.01129 0.00131 0.01259 3.08934 D12 -0.05943 0.00006 0.01283 0.00095 0.01378 -0.04565 D13 -0.02499 0.00015 0.00172 0.00007 0.00179 -0.02320 D14 3.12201 0.00008 0.00326 -0.00029 0.00298 3.12499 D15 0.02381 -0.00002 -0.00179 0.00048 -0.00131 0.02250 D16 -3.10663 -0.00008 -0.00340 -0.00014 -0.00354 -3.11017 D17 -3.13193 -0.00002 0.00035 0.00090 0.00125 -3.13068 D18 0.02082 -0.00008 -0.00126 0.00028 -0.00098 0.01984 D19 -0.04308 0.00021 0.00503 -0.00027 0.00476 -0.03832 D20 -3.13931 -0.00014 0.00132 -0.00020 0.00112 -3.13819 D21 3.08719 0.00027 0.00666 0.00036 0.00702 3.09420 D22 -0.00904 -0.00009 0.00295 0.00042 0.00338 -0.00567 D23 0.02626 -0.00021 -0.00452 -0.00004 -0.00456 0.02170 D24 3.12215 0.00023 -0.00069 -0.00009 -0.00076 3.12139 D25 -2.91498 0.00037 0.00227 0.00107 0.00335 -2.91163 D26 -0.74776 -0.00007 -0.00116 0.00239 0.00122 -0.74654 D27 0.26939 -0.00000 -0.00127 0.00113 -0.00014 0.26925 D28 2.43661 -0.00044 -0.00470 0.00244 -0.00226 2.43435 D29 0.00781 0.00004 0.00115 0.00014 0.00129 0.00910 D30 -3.13931 0.00011 -0.00043 0.00050 0.00007 -3.13924 Item Value Threshold Converged? Maximum Force 0.002755 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.124829 0.001800 NO RMS Displacement 0.032423 0.001200 NO Predicted change in Energy=-1.301722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001083 -0.035132 0.128224 2 6 0 -0.009009 0.023519 1.610290 3 6 0 1.212780 0.090422 2.280698 4 6 0 1.216690 0.103980 3.667396 5 6 0 0.000164 0.023059 4.370400 6 6 0 -1.260617 -0.028920 3.752697 7 6 0 -1.205906 -0.020722 2.352316 8 1 0 -2.134001 -0.056279 1.785955 9 7 0 0.053176 0.044821 5.794909 10 1 0 -0.854070 -0.237929 6.151573 11 1 0 0.792734 -0.526887 6.186572 12 1 0 2.164472 0.185847 4.197886 13 1 0 2.143354 0.141944 1.726139 14 9 0 0.833049 0.890138 -0.454119 15 9 0 -1.216493 0.161731 -0.441020 16 9 0 0.440215 -1.239259 -0.379667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483260 0.000000 3 C 2.473281 1.395239 0.000000 4 C 3.744702 2.395934 1.386770 0.000000 5 C 4.242575 2.760125 2.416988 1.407373 0.000000 6 C 3.837803 2.481770 2.880749 2.482335 1.404930 7 C 2.530537 1.408944 2.422298 2.759340 2.351421 8 H 2.703165 2.133734 3.386332 3.846120 3.352657 9 N 5.667489 4.185135 3.700870 2.425608 1.425662 10 H 6.087130 4.626634 4.400382 3.252089 1.992589 11 H 6.129609 4.678471 3.976601 2.631345 2.056475 12 H 4.614242 3.383197 2.142529 1.089225 2.177266 13 H 2.678436 2.158729 1.084508 2.151424 3.405806 14 F 1.373832 2.392043 2.874538 4.213326 4.972072 15 F 1.358413 2.384323 3.648864 4.775228 4.964801 16 F 1.378663 2.399237 3.072857 4.334273 4.934595 6 7 8 9 10 6 C 0.000000 7 C 1.401473 0.000000 8 H 2.152121 1.087838 0.000000 9 N 2.429428 3.666201 4.567897 0.000000 10 H 2.442043 3.821691 4.553004 1.015014 0.000000 11 H 3.223037 4.353422 5.305910 1.013506 1.672329 12 H 3.460571 3.848148 4.934866 2.651026 3.620507 13 H 3.965243 3.411173 4.282364 4.575278 5.358481 14 F 4.788048 3.586514 3.836277 6.353984 6.910432 15 F 4.198280 2.799309 2.418423 6.364946 6.614633 16 F 4.629707 3.414422 3.565943 6.318548 6.733122 11 12 13 14 15 11 H 0.000000 12 H 2.518834 0.000000 13 H 4.708181 2.472227 0.000000 14 F 6.790313 4.889771 2.651456 0.000000 15 F 6.959609 5.740292 3.998193 2.175171 0.000000 16 F 6.614169 5.094897 3.040201 2.166609 2.170535 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824143 0.014158 0.007211 2 6 0 -0.341808 0.037313 -0.039757 3 6 0 0.341699 -1.179033 -0.043214 4 6 0 1.728429 -1.168750 -0.045255 5 6 0 2.418143 0.057691 -0.016338 6 6 0 1.787065 1.312841 -0.029204 7 6 0 0.387445 1.242831 -0.046228 8 1 0 -0.188729 2.165459 -0.059313 9 7 0 3.843257 0.018946 -0.023938 10 1 0 4.188101 0.942312 0.218404 11 1 0 4.237549 -0.688513 0.585350 12 1 0 2.269337 -2.113615 -0.077786 13 1 0 -0.202783 -2.116880 -0.055106 14 9 0 -2.389857 -0.866820 -0.882317 15 9 0 -2.404168 1.214903 -0.251767 16 9 0 -2.337892 -0.372936 1.226610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8477330 0.6300254 0.5681843 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.3368234337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.47D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999874 -0.015865 0.000208 0.000174 Ang= -1.82 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228500486 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000871583 0.000416311 0.000661551 2 6 0.000500353 0.000322199 -0.002370441 3 6 -0.000052070 -0.000051905 -0.000260623 4 6 -0.001682801 -0.000287323 0.000874307 5 6 0.003993240 0.000972375 0.000435933 6 6 -0.001997593 -0.000432791 -0.000853558 7 6 0.000104295 -0.000312455 0.001919138 8 1 -0.000323985 -0.000015610 -0.000487693 9 7 -0.000517430 0.000337710 -0.000000083 10 1 -0.000243090 -0.000113349 -0.000386292 11 1 0.000192565 -0.000301002 -0.000039328 12 1 0.000150040 -0.000120293 0.000089603 13 1 0.000128184 0.000047513 0.000216757 14 9 -0.000097646 -0.000506399 0.000118368 15 9 0.000755892 -0.000146505 0.000205830 16 9 -0.000038371 0.000191524 -0.000123469 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993240 RMS 0.000901732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001794016 RMS 0.000449473 Search for a local minimum. Step number 12 out of a maximum of 81 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 4 6 7 8 9 10 11 12 DE= -9.13D-06 DEPred=-1.30D-05 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.1495D+00 5.3339D-01 Trust test= 7.02D-01 RLast= 1.78D-01 DXMaxT set to 6.84D-01 ITU= 1 0 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00015 0.00589 0.00779 0.01585 0.01705 Eigenvalues --- 0.01765 0.01768 0.01777 0.01916 0.02775 Eigenvalues --- 0.03376 0.09487 0.10857 0.15487 0.15895 Eigenvalues --- 0.16015 0.16104 0.16906 0.20794 0.22208 Eigenvalues --- 0.22579 0.23621 0.24447 0.25104 0.27831 Eigenvalues --- 0.28518 0.29527 0.31843 0.32923 0.33886 Eigenvalues --- 0.34826 0.34866 0.35179 0.37209 0.37394 Eigenvalues --- 0.39124 0.40734 0.41528 0.42453 0.46490 Eigenvalues --- 0.50566 1.93126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-4.80211529D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: -0.26160 0.16731 -1.44064 3.00000 -0.46507 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06020939 RMS(Int)= 0.00280992 Iteration 2 RMS(Cart)= 0.00302719 RMS(Int)= 0.00002883 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00002846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80296 -0.00086 -0.00382 0.00084 -0.00298 2.79997 R2 2.59617 -0.00045 0.00574 -0.00325 0.00250 2.59867 R3 2.56703 -0.00078 -0.00624 0.00518 -0.00106 2.56597 R4 2.60530 -0.00013 -0.00316 0.00109 -0.00207 2.60323 R5 2.63662 0.00042 -0.00012 0.00016 0.00002 2.63664 R6 2.66252 0.00084 0.00482 -0.00244 0.00237 2.66488 R7 2.62062 0.00063 0.00294 -0.00119 0.00175 2.62236 R8 2.04942 0.00000 0.00056 -0.00082 -0.00026 2.04916 R9 2.65955 -0.00159 -0.00819 0.00388 -0.00429 2.65526 R10 2.05834 0.00017 0.00088 -0.00037 0.00051 2.05885 R11 2.65493 0.00179 0.00899 -0.00343 0.00558 2.66051 R12 2.69411 -0.00045 -0.00051 0.00032 -0.00020 2.69391 R13 2.64840 -0.00050 -0.00268 0.00046 -0.00223 2.64617 R14 2.05572 0.00053 0.00175 0.00005 0.00181 2.05752 R15 1.91810 0.00011 0.00072 0.00008 0.00081 1.91890 R16 1.91525 0.00030 0.00120 -0.00022 0.00097 1.91622 A1 1.98344 0.00005 0.00152 0.00083 0.00235 1.98579 A2 1.98984 0.00021 0.00290 -0.00303 -0.00013 1.98971 A3 1.98756 0.00020 -0.00268 0.00099 -0.00168 1.98587 A4 1.84166 -0.00003 -0.00441 0.00124 -0.00318 1.83848 A5 1.81232 -0.00030 -0.00410 0.00410 0.00001 1.81233 A6 1.83143 -0.00021 0.00638 -0.00383 0.00256 1.83399 A7 2.06695 0.00052 -0.00122 0.00491 0.00380 2.07075 A8 2.13030 0.00007 0.00582 -0.00743 -0.00150 2.12881 A9 2.08558 -0.00059 -0.00423 0.00219 -0.00199 2.08358 A10 2.07534 0.00020 0.00166 -0.00117 0.00047 2.07582 A11 2.10362 0.00016 0.00356 -0.00176 0.00181 2.10544 A12 2.10416 -0.00036 -0.00517 0.00290 -0.00225 2.10191 A13 2.09035 0.00023 0.00212 -0.00099 0.00115 2.09150 A14 2.08311 -0.00011 -0.00230 0.00115 -0.00116 2.08195 A15 2.10969 -0.00012 0.00021 -0.00017 0.00003 2.10972 A16 2.16303 0.00002 -0.00080 0.00050 -0.00027 2.16276 A17 2.05566 0.00107 0.00934 -0.00411 0.00522 2.06088 A18 2.06377 -0.00107 -0.00818 0.00350 -0.00468 2.05909 A19 1.98677 -0.00023 -0.00160 0.00028 -0.00130 1.98546 A20 2.16469 0.00038 0.00324 -0.00106 0.00216 2.16685 A21 2.03934 -0.00044 -0.00466 0.00171 -0.00293 2.03641 A22 2.07914 0.00007 0.00137 -0.00062 0.00076 2.07990 A23 1.88980 -0.00072 -0.00999 0.00301 -0.00698 1.88282 A24 1.98740 -0.00019 -0.00282 0.00038 -0.00243 1.98496 A25 1.93831 0.00026 -0.00137 -0.00032 -0.00168 1.93663 D1 -0.81962 0.00016 -0.23771 0.11251 -0.12523 -0.94485 D2 2.35073 0.00026 -0.26941 0.12558 -0.14380 2.20693 D3 -2.93111 -0.00000 -0.23523 0.11256 -0.12270 -3.05382 D4 0.23923 0.00009 -0.26693 0.12563 -0.14127 0.09796 D5 1.25109 -0.00005 -0.24397 0.11927 -0.12472 1.12636 D6 -1.86176 0.00005 -0.27566 0.13235 -0.14329 -2.00505 D7 -3.10723 0.00000 -0.03518 0.01429 -0.02097 -3.12821 D8 0.04594 0.00001 -0.04203 0.01680 -0.02530 0.02064 D9 0.00637 -0.00008 -0.00432 0.00140 -0.00289 0.00347 D10 -3.12365 -0.00007 -0.01117 0.00390 -0.00722 -3.13087 D11 3.08934 0.00002 0.03782 -0.01587 0.02190 3.11124 D12 -0.04565 -0.00001 0.04421 -0.02023 0.02395 -0.02170 D13 -0.02320 0.00010 0.00581 -0.00270 0.00311 -0.02009 D14 3.12499 0.00007 0.01220 -0.00706 0.00516 3.13015 D15 0.02250 -0.00004 -0.00662 0.00383 -0.00281 0.01969 D16 -3.11017 -0.00006 -0.01168 0.00541 -0.00627 -3.11643 D17 -3.13068 -0.00005 0.00026 0.00129 0.00154 -3.12914 D18 0.01984 -0.00007 -0.00480 0.00288 -0.00192 0.01792 D19 -0.03832 0.00017 0.01752 -0.00848 0.00905 -0.02927 D20 -3.13819 -0.00008 0.00588 -0.00542 0.00049 -3.13769 D21 3.09420 0.00019 0.02265 -0.01008 0.01256 3.10676 D22 -0.00567 -0.00007 0.01101 -0.00702 0.00400 -0.00166 D23 0.02170 -0.00015 -0.01547 0.00695 -0.00851 0.01318 D24 3.12139 0.00015 -0.00350 0.00371 0.00025 3.12164 D25 -2.91163 0.00026 0.00650 0.00207 0.00857 -2.90306 D26 -0.74654 -0.00007 -0.00468 0.00419 -0.00049 -0.74703 D27 0.26925 0.00000 -0.00457 0.00501 0.00044 0.26970 D28 2.43435 -0.00033 -0.01575 0.00713 -0.00862 2.42573 D29 0.00910 0.00003 0.00382 -0.00138 0.00244 0.01154 D30 -3.13924 0.00005 -0.00275 0.00309 0.00033 -3.13891 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.230712 0.001800 NO RMS Displacement 0.060286 0.001200 NO Predicted change in Energy=-5.468356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001816 -0.029043 0.128317 2 6 0 -0.005253 0.012160 1.609423 3 6 0 1.217463 0.053353 2.280237 4 6 0 1.221624 0.075823 3.667744 5 6 0 0.006047 0.032955 4.371199 6 6 0 -1.258535 0.000908 3.753191 7 6 0 -1.202777 -0.001322 2.354008 8 1 0 -2.131391 -0.022595 1.785946 9 7 0 0.053688 0.062865 5.795645 10 1 0 -0.862793 -0.201628 6.143819 11 1 0 0.776604 -0.527336 6.192249 12 1 0 2.172266 0.131890 4.197022 13 1 0 2.150322 0.074395 1.727795 14 9 0 0.717858 0.988417 -0.452971 15 9 0 -1.237988 0.041480 -0.429061 16 9 0 0.562303 -1.171989 -0.394314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481683 0.000000 3 C 2.474710 1.395250 0.000000 4 C 3.746377 2.397074 1.387695 0.000000 5 C 4.243342 2.761877 2.416623 1.405103 0.000000 6 C 3.836659 2.483261 2.881477 2.482760 1.407880 7 C 2.529185 1.410196 2.421982 2.758545 2.351912 8 H 2.698679 2.133736 3.385988 3.846239 3.354885 9 N 5.668345 4.186944 3.703048 2.427387 1.425557 10 H 6.079254 4.619721 4.395424 3.248495 1.987988 11 H 6.133964 4.680241 3.979372 2.633434 2.055215 12 H 4.615938 3.384020 2.142867 1.089495 2.175461 13 H 2.683417 2.159720 1.084371 2.150786 3.404000 14 F 1.375155 2.393624 2.931617 4.250517 4.969125 15 F 1.357854 2.382418 3.656457 4.778565 4.958850 16 F 1.377570 2.395682 3.013954 4.300238 4.946859 6 7 8 9 10 6 C 0.000000 7 C 1.400295 0.000000 8 H 2.152321 1.088793 0.000000 9 N 2.428453 3.664381 4.567227 0.000000 10 H 2.431611 3.810299 4.542295 1.015440 0.000000 11 H 3.220223 4.350487 5.303461 1.014022 1.672140 12 H 3.461868 3.847773 4.935444 2.654945 3.621165 13 H 3.965846 3.411913 4.283206 4.576397 5.353160 14 F 4.751116 3.542253 3.762063 6.351612 6.887112 15 F 4.182500 2.783621 2.389253 6.357347 6.588067 16 F 4.678989 3.469761 3.651114 6.332389 6.761633 11 12 13 14 15 11 H 0.000000 12 H 2.522575 0.000000 13 H 4.709621 2.469993 0.000000 14 F 6.816151 4.946855 2.764622 0.000000 15 F 6.944342 5.747926 4.016686 2.173154 0.000000 16 F 6.621504 5.037106 2.928929 2.166793 2.171351 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824115 0.015067 0.007348 2 6 0 -0.342853 0.034472 -0.022159 3 6 0 0.341989 -1.181123 -0.028883 4 6 0 1.729593 -1.169940 -0.040227 5 6 0 2.418953 0.054281 -0.020742 6 6 0 1.786517 1.312113 -0.023739 7 6 0 0.388078 1.240419 -0.031295 8 1 0 -0.190550 2.162716 -0.036663 9 7 0 3.844043 0.022245 -0.038193 10 1 0 4.179701 0.948668 0.207149 11 1 0 4.243894 -0.681877 0.572193 12 1 0 2.269974 -2.115527 -0.069425 13 1 0 -0.199732 -2.120478 -0.032085 14 9 0 -2.388895 -0.735153 -0.997264 15 9 0 -2.394766 1.242760 -0.097028 16 9 0 -2.349735 -0.527713 1.159221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8490818 0.6298430 0.5680465 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.3341820679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999550 -0.029985 0.000361 0.000241 Ang= -3.44 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228465690 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001024600 0.000006349 -0.000067799 2 6 -0.000385106 0.000407159 -0.000575931 3 6 -0.000292720 -0.000010666 -0.000227409 4 6 -0.000492176 -0.000126282 0.000148299 5 6 0.000976775 0.000124771 0.000070367 6 6 -0.000296259 -0.000148519 0.000142048 7 6 -0.000284332 -0.000021121 0.000538964 8 1 0.000207315 -0.000016851 0.000112081 9 7 -0.000194859 0.000001106 0.000023428 10 1 0.000004228 0.000078206 -0.000096132 11 1 0.000013954 -0.000036517 -0.000038777 12 1 0.000038322 -0.000044064 0.000008080 13 1 0.000278894 0.000104997 -0.000027423 14 9 0.000291519 -0.000443260 0.000135472 15 9 0.000830771 -0.000040543 0.000120545 16 9 0.000328274 0.000165236 -0.000265813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024600 RMS 0.000323135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001318700 RMS 0.000288412 Search for a local minimum. Step number 13 out of a maximum of 81 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 3 5 4 6 7 8 9 10 11 12 13 DE= 3.48D-05 DEPred=-5.47D-05 R=-6.36D-01 Trust test=-6.36D-01 RLast= 3.32D-01 DXMaxT set to 3.42D-01 ITU= -1 1 0 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00008 0.00567 0.00750 0.01561 0.01706 Eigenvalues --- 0.01765 0.01769 0.01776 0.01834 0.02966 Eigenvalues --- 0.03285 0.09463 0.11615 0.15489 0.15974 Eigenvalues --- 0.16005 0.16129 0.17055 0.21721 0.22359 Eigenvalues --- 0.22796 0.23592 0.24490 0.25305 0.27813 Eigenvalues --- 0.28586 0.30227 0.32160 0.32836 0.34043 Eigenvalues --- 0.34821 0.34848 0.36440 0.37183 0.37480 Eigenvalues --- 0.39393 0.40850 0.41425 0.43712 0.46269 Eigenvalues --- 0.49765 1.08486 Eigenvalue 1 is 8.11D-05 Eigenvector: D6 D2 D4 D5 D1 1 -0.43313 -0.42576 -0.42184 -0.38587 -0.37851 D3 D12 D8 D11 D7 1 -0.37459 0.06512 -0.06327 0.05717 -0.05270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.86574767D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.01877 0.98123 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09155874 RMS(Int)= 0.03039772 Iteration 2 RMS(Cart)= 0.04566424 RMS(Int)= 0.00164184 Iteration 3 RMS(Cart)= 0.00175990 RMS(Int)= 0.00004651 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00004648 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79997 0.00009 0.00293 0.00216 0.00508 2.80506 R2 2.59867 -0.00023 -0.00245 -0.00423 -0.00669 2.59198 R3 2.56597 -0.00081 0.00104 0.00293 0.00397 2.56994 R4 2.60323 0.00010 0.00203 0.00189 0.00392 2.60715 R5 2.63664 -0.00003 -0.00002 0.00028 0.00029 2.63694 R6 2.66488 0.00053 -0.00232 -0.00249 -0.00478 2.66010 R7 2.62236 0.00008 -0.00172 -0.00135 -0.00306 2.61930 R8 2.04916 0.00026 0.00025 -0.00017 0.00009 2.04925 R9 2.65526 -0.00050 0.00421 0.00346 0.00763 2.66289 R10 2.05885 0.00004 -0.00050 -0.00050 -0.00100 2.05784 R11 2.66051 0.00026 -0.00547 -0.00458 -0.01008 2.65043 R12 2.69391 -0.00012 0.00019 0.00381 0.00401 2.69792 R13 2.64617 0.00018 0.00218 0.00191 0.00410 2.65027 R14 2.05752 -0.00023 -0.00177 -0.00083 -0.00260 2.05492 R15 1.91890 -0.00006 -0.00079 0.00077 -0.00002 1.91888 R16 1.91622 0.00002 -0.00096 0.00050 -0.00045 1.91577 A1 1.98579 -0.00032 -0.00231 -0.00166 -0.00397 1.98182 A2 1.98971 0.00054 0.00013 -0.00056 -0.00043 1.98928 A3 1.98587 0.00026 0.00165 0.00180 0.00345 1.98932 A4 1.83848 0.00007 0.00312 0.00305 0.00617 1.84465 A5 1.81233 -0.00049 -0.00001 0.00133 0.00132 1.81365 A6 1.83399 -0.00016 -0.00251 -0.00386 -0.00637 1.82762 A7 2.07075 -0.00099 -0.00373 0.00039 -0.00357 2.06718 A8 2.12881 0.00132 0.00147 -0.00255 -0.00131 2.12749 A9 2.08358 -0.00033 0.00195 0.00196 0.00381 2.08739 A10 2.07582 0.00020 -0.00046 -0.00093 -0.00135 2.07447 A11 2.10544 0.00002 -0.00178 -0.00171 -0.00353 2.10191 A12 2.10191 -0.00022 0.00221 0.00261 0.00478 2.10670 A13 2.09150 0.00015 -0.00113 -0.00086 -0.00201 2.08949 A14 2.08195 -0.00008 0.00114 0.00133 0.00247 2.08442 A15 2.10972 -0.00006 -0.00003 -0.00048 -0.00051 2.10921 A16 2.16276 -0.00004 0.00026 0.00058 0.00079 2.16355 A17 2.06088 0.00030 -0.00512 -0.00477 -0.00988 2.05101 A18 2.05909 -0.00026 0.00459 0.00409 0.00869 2.06778 A19 1.98546 -0.00001 0.00128 0.00055 0.00181 1.98728 A20 2.16685 0.00003 -0.00212 -0.00151 -0.00358 2.16327 A21 2.03641 -0.00003 0.00288 0.00220 0.00505 2.04146 A22 2.07990 -0.00000 -0.00075 -0.00067 -0.00144 2.07845 A23 1.88282 -0.00011 0.00684 0.00046 0.00732 1.89014 A24 1.98496 -0.00005 0.00239 -0.00311 -0.00071 1.98425 A25 1.93663 0.00008 0.00165 -0.00370 -0.00203 1.93460 D1 -0.94485 0.00034 0.12288 0.15695 0.27986 -0.66498 D2 2.20693 0.00041 0.14110 0.17963 0.32069 2.52762 D3 -3.05382 0.00007 0.12040 0.15459 0.27502 -2.77879 D4 0.09796 0.00014 0.13862 0.17727 0.31585 0.41381 D5 1.12636 -0.00035 0.12238 0.15880 0.28122 1.40758 D6 -2.00505 -0.00028 0.14060 0.18148 0.32204 -1.68301 D7 -3.12821 0.00008 0.02058 0.02418 0.04479 -3.08342 D8 0.02064 0.00008 0.02483 0.02864 0.05347 0.07411 D9 0.00347 0.00002 0.00284 0.00208 0.00490 0.00837 D10 -3.13087 0.00002 0.00709 0.00653 0.01358 -3.11729 D11 3.11124 -0.00007 -0.02149 -0.02599 -0.04751 3.06373 D12 -0.02170 -0.00003 -0.02351 -0.02928 -0.05282 -0.07451 D13 -0.02009 0.00000 -0.00305 -0.00314 -0.00618 -0.02628 D14 3.13015 0.00004 -0.00507 -0.00643 -0.01149 3.11867 D15 0.01969 -0.00005 0.00275 0.00381 0.00656 0.02625 D16 -3.11643 -0.00002 0.00615 0.00730 0.01346 -3.10298 D17 -3.12914 -0.00005 -0.00151 -0.00065 -0.00218 -3.13132 D18 0.01792 -0.00002 0.00189 0.00284 0.00471 0.02263 D19 -0.02927 0.00006 -0.00888 -0.00941 -0.01829 -0.04756 D20 -3.13769 0.00004 -0.00049 -0.00580 -0.00631 3.13918 D21 3.10676 0.00003 -0.01232 -0.01296 -0.02527 3.08149 D22 -0.00166 0.00002 -0.00393 -0.00935 -0.01330 -0.01496 D23 0.01318 -0.00004 0.00835 0.00806 0.01642 0.02960 D24 3.12164 -0.00001 -0.00025 0.00429 0.00400 3.12564 D25 -2.90306 -0.00003 -0.00841 -0.00827 -0.01668 -2.91974 D26 -0.74703 -0.00004 0.00049 -0.01481 -0.01433 -0.76137 D27 0.26970 -0.00004 -0.00044 -0.00482 -0.00525 0.26445 D28 2.42573 -0.00006 0.00846 -0.01136 -0.00291 2.42282 D29 0.01154 0.00001 -0.00239 -0.00179 -0.00420 0.00734 D30 -3.13891 -0.00003 -0.00032 0.00159 0.00124 -3.13767 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.538433 0.001800 NO RMS Displacement 0.134616 0.001200 NO Predicted change in Energy=-6.345464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003260 -0.043618 0.129198 2 6 0 -0.009868 0.037272 1.611306 3 6 0 1.209543 0.137719 2.282204 4 6 0 1.212028 0.143353 3.668264 5 6 0 -0.003605 0.016365 4.369544 6 6 0 -1.259998 -0.064467 3.751422 7 6 0 -1.205183 -0.045439 2.350159 8 1 0 -2.132025 -0.100135 1.784081 9 7 0 0.053894 0.024954 5.796037 10 1 0 -0.845521 -0.282603 6.153190 11 1 0 0.805263 -0.539156 6.176800 12 1 0 2.154772 0.257799 4.201160 13 1 0 2.136645 0.224856 1.726464 14 9 0 0.955897 0.751957 -0.454647 15 9 0 -1.174857 0.305180 -0.453768 16 9 0 0.277377 -1.303705 -0.361164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484371 0.000000 3 C 2.474558 1.395406 0.000000 4 C 3.744471 2.394861 1.386073 0.000000 5 C 4.240775 2.758324 2.417321 1.409142 0.000000 6 C 3.836243 2.480579 2.880644 2.482139 1.402545 7 C 2.528439 1.407666 2.422615 2.759701 2.350643 8 H 2.702087 2.133608 3.386854 3.846053 3.350875 9 N 5.667480 4.185235 3.700711 2.425430 1.427678 10 H 6.088187 4.629185 4.402782 3.254198 1.994893 11 H 6.120641 4.673376 3.973597 2.631355 2.056464 12 H 4.615271 3.382550 2.142491 1.088964 2.178356 13 H 2.678557 2.157769 1.084416 2.152243 3.407346 14 F 1.371617 2.389903 2.816377 4.175452 4.973385 15 F 1.359953 2.386107 3.633037 4.765980 4.971880 16 F 1.379643 2.402367 3.151830 4.382218 4.919464 6 7 8 9 10 6 C 0.000000 7 C 1.402463 0.000000 8 H 2.152239 1.087416 0.000000 9 N 2.432028 3.669374 4.570524 0.000000 10 H 2.447012 3.827355 4.558235 1.015430 0.000000 11 H 3.220728 4.350727 5.302488 1.013783 1.670768 12 H 3.459303 3.848046 4.934270 2.647931 3.619975 13 H 3.965015 3.410260 4.281412 4.575941 5.361598 14 F 4.823666 3.629469 3.908098 6.357138 6.926683 15 F 4.222264 2.825927 2.467473 6.375612 6.641224 16 F 4.562082 3.336539 3.443236 6.302889 6.688823 11 12 13 14 15 11 H 0.000000 12 H 2.521798 0.000000 13 H 4.707630 2.474981 0.000000 14 F 6.757644 4.833015 2.535596 0.000000 15 F 6.971242 5.723376 3.965591 2.177091 0.000000 16 F 6.603648 5.174718 3.186153 2.166766 2.169348 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823784 0.011544 0.007597 2 6 0 -0.341174 0.035018 -0.060754 3 6 0 0.343441 -1.180901 -0.060555 4 6 0 1.729439 -1.168257 -0.053533 5 6 0 2.416640 0.061347 -0.014657 6 6 0 1.784601 1.313213 -0.036797 7 6 0 0.384245 1.241368 -0.064111 8 1 0 -0.192040 2.163254 -0.086351 9 7 0 3.843674 0.019370 -0.005962 10 1 0 4.188329 0.943807 0.234303 11 1 0 4.226743 -0.681859 0.617969 12 1 0 2.273298 -2.110984 -0.089929 13 1 0 -0.201655 -2.118143 -0.080711 14 9 0 -2.389758 -1.006193 -0.717123 15 9 0 -2.415631 1.152582 -0.436500 16 9 0 -2.323594 -0.169907 1.280656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8452611 0.6302861 0.5684295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.3336286102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.47D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997742 0.067161 -0.000823 -0.000739 Ang= 7.70 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228527013 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000577154 0.000463138 0.001076331 2 6 0.001814940 -0.000100122 -0.003707054 3 6 -0.000044017 0.000006094 -0.000475472 4 6 -0.002790345 -0.000321004 0.001738995 5 6 0.006626670 0.001596566 0.001191683 6 6 -0.003334291 -0.000631768 -0.001787534 7 6 0.000077360 -0.000343367 0.003163359 8 1 -0.000716357 -0.000112169 -0.000943028 9 7 -0.001042008 -0.000021144 -0.000472547 10 1 -0.000098654 -0.000018359 -0.000658222 11 1 0.000167782 -0.000137423 -0.000119130 12 1 0.000261510 -0.000212016 0.000138172 13 1 -0.000026306 -0.000101904 0.000470663 14 9 -0.000544222 -0.000297264 -0.000061769 15 9 0.000660784 -0.000224889 0.000269787 16 9 -0.000435691 0.000455632 0.000175766 ------------------------------------------------------------------- Cartesian Forces: Max 0.006626670 RMS 0.001497143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003021443 RMS 0.000792909 Search for a local minimum. Step number 14 out of a maximum of 81 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 11 12 13 14 DE= -6.13D-05 DEPred=-6.35D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-01 DXNew= 5.7475D-01 2.2303D+00 Trust test= 9.66D-01 RLast= 7.43D-01 DXMaxT set to 5.75D-01 ITU= 1 -1 1 0 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00003 0.00502 0.00766 0.01577 0.01701 Eigenvalues --- 0.01764 0.01769 0.01780 0.01808 0.02593 Eigenvalues --- 0.03281 0.09465 0.11669 0.15317 0.15884 Eigenvalues --- 0.16009 0.16091 0.16500 0.21290 0.22602 Eigenvalues --- 0.23051 0.23496 0.24392 0.24952 0.25718 Eigenvalues --- 0.28122 0.30242 0.32083 0.32831 0.34025 Eigenvalues --- 0.34802 0.34841 0.36112 0.37079 0.37454 Eigenvalues --- 0.38794 0.39944 0.40874 0.43746 0.45903 Eigenvalues --- 0.46355 0.75372 Eigenvalue 1 is 3.05D-05 Eigenvector: D6 D2 D4 D5 D1 1 0.43439 0.42481 0.42129 0.38743 0.37785 D3 D12 D8 D11 D7 1 0.37433 -0.06055 0.05674 -0.05326 0.04862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.48792698D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: -0.06693 0.90001 -2.00000 1.35605 0.81087 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09163345 RMS(Int)= 0.03210362 Iteration 2 RMS(Cart)= 0.04831240 RMS(Int)= 0.00183791 Iteration 3 RMS(Cart)= 0.00196060 RMS(Int)= 0.00002249 Iteration 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.00002241 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80506 -0.00149 -0.00429 -0.00069 -0.00497 2.80008 R2 2.59198 -0.00052 0.00763 -0.00064 0.00699 2.59897 R3 2.56994 -0.00075 -0.00737 0.00142 -0.00595 2.56398 R4 2.60715 -0.00056 -0.00413 0.00080 -0.00333 2.60381 R5 2.63694 0.00061 -0.00040 0.00038 -0.00004 2.63690 R6 2.66010 0.00135 0.00525 0.00002 0.00525 2.66535 R7 2.61930 0.00124 0.00309 -0.00011 0.00298 2.62228 R8 2.04925 -0.00027 0.00066 -0.00021 0.00045 2.04970 R9 2.66289 -0.00264 -0.00867 0.00029 -0.00836 2.65453 R10 2.05784 0.00027 0.00098 0.00008 0.00107 2.05891 R11 2.65043 0.00302 0.00963 0.00094 0.01058 2.66100 R12 2.69792 -0.00129 -0.00323 0.00045 -0.00277 2.69515 R13 2.65027 -0.00119 -0.00314 -0.00053 -0.00367 2.64660 R14 2.05492 0.00111 0.00168 0.00058 0.00226 2.05718 R15 1.91888 -0.00014 -0.00020 0.00073 0.00054 1.91942 R16 1.91577 0.00016 0.00044 0.00054 0.00099 1.91676 A1 1.98182 0.00062 0.00204 0.00054 0.00258 1.98440 A2 1.98928 -0.00013 0.00275 -0.00025 0.00250 1.99178 A3 1.98932 -0.00005 -0.00366 0.00028 -0.00338 1.98594 A4 1.84465 -0.00029 -0.00536 0.00008 -0.00528 1.83936 A5 1.81365 -0.00002 -0.00443 0.00066 -0.00376 1.80989 A6 1.82762 -0.00019 0.00836 -0.00138 0.00698 1.83461 A7 2.06718 0.00210 -0.00205 0.00200 0.00007 2.06725 A8 2.12749 -0.00127 0.00728 -0.00173 0.00566 2.13316 A9 2.08739 -0.00083 -0.00430 -0.00044 -0.00468 2.08271 A10 2.07447 0.00020 0.00185 0.00003 0.00186 2.07633 A11 2.10191 0.00030 0.00400 -0.00002 0.00400 2.10591 A12 2.10670 -0.00050 -0.00578 -0.00001 -0.00577 2.10092 A13 2.08949 0.00030 0.00209 0.00026 0.00236 2.09185 A14 2.08442 -0.00015 -0.00266 -0.00003 -0.00268 2.08173 A15 2.10921 -0.00015 0.00061 -0.00024 0.00038 2.10959 A16 2.16355 0.00010 -0.00076 -0.00034 -0.00108 2.16247 A17 2.05101 0.00169 0.01002 0.00072 0.01074 2.06175 A18 2.06778 -0.00177 -0.00885 -0.00041 -0.00926 2.05852 A19 1.98728 -0.00038 -0.00154 -0.00029 -0.00182 1.98545 A20 2.16327 0.00063 0.00319 0.00076 0.00393 2.16720 A21 2.04146 -0.00076 -0.00482 -0.00051 -0.00531 2.03615 A22 2.07845 0.00012 0.00158 -0.00025 0.00135 2.07980 A23 1.89014 -0.00101 -0.00845 -0.00095 -0.00940 1.88073 A24 1.98425 -0.00015 -0.00049 -0.00029 -0.00078 1.98347 A25 1.93460 0.00042 0.00099 -0.00016 0.00083 1.93543 D1 -0.66498 -0.00008 -0.30641 0.02113 -0.28529 -0.95027 D2 2.52762 -0.00005 -0.34852 0.02493 -0.32358 2.20404 D3 -2.77879 -0.00008 -0.30295 0.02080 -0.28216 -3.06095 D4 0.41381 -0.00005 -0.34505 0.02459 -0.32045 0.09336 D5 1.40758 0.00032 -0.31345 0.02262 -0.29084 1.11674 D6 -1.68301 0.00034 -0.35556 0.02642 -0.32913 -2.01214 D7 -3.08342 -0.00012 -0.04571 0.00339 -0.04233 -3.12575 D8 0.07411 -0.00011 -0.05428 0.00364 -0.05064 0.02348 D9 0.00837 -0.00016 -0.00452 -0.00036 -0.00486 0.00350 D10 -3.11729 -0.00015 -0.01309 -0.00010 -0.01317 -3.13046 D11 3.06373 0.00021 0.04919 -0.00389 0.04531 3.10904 D12 -0.07451 0.00015 0.05594 -0.00410 0.05186 -0.02265 D13 -0.02628 0.00015 0.00668 -0.00013 0.00655 -0.01972 D14 3.11867 0.00010 0.01344 -0.00033 0.01310 3.13177 D15 0.02625 -0.00000 -0.00835 0.00084 -0.00751 0.01874 D16 -3.10298 -0.00008 -0.01450 0.00080 -0.01371 -3.11668 D17 -3.13132 -0.00001 0.00027 0.00059 0.00087 -3.13046 D18 0.02263 -0.00009 -0.00588 0.00054 -0.00533 0.01730 D19 -0.04756 0.00022 0.02080 -0.00091 0.01988 -0.02768 D20 3.13918 -0.00012 0.00765 -0.00001 0.00766 -3.13634 D21 3.08149 0.00030 0.02703 -0.00086 0.02616 3.10765 D22 -0.01496 -0.00004 0.01388 0.00004 0.01393 -0.00102 D23 0.02960 -0.00022 -0.01799 0.00042 -0.01757 0.01203 D24 3.12564 0.00020 -0.00445 -0.00046 -0.00489 3.12076 D25 -2.91974 0.00033 0.01502 -0.00432 0.01071 -2.90903 D26 -0.76137 0.00002 0.00971 -0.00543 0.00427 -0.75709 D27 0.26445 -0.00003 0.00251 -0.00346 -0.00095 0.26350 D28 2.42282 -0.00034 -0.00281 -0.00458 -0.00739 2.41543 D29 0.00734 0.00006 0.00427 0.00009 0.00437 0.01171 D30 -3.13767 0.00011 -0.00266 0.00030 -0.00234 -3.14001 Item Value Threshold Converged? Maximum Force 0.003021 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.557613 0.001800 NO RMS Displacement 0.137330 0.001200 NO Predicted change in Energy=-6.471438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001766 -0.029242 0.128056 2 6 0 -0.008747 0.013715 1.609156 3 6 0 1.214873 0.053344 2.278698 4 6 0 1.221318 0.074550 3.666174 5 6 0 0.007390 0.033179 4.371792 6 6 0 -1.258465 0.002022 3.755751 7 6 0 -1.205003 0.000548 2.356252 8 1 0 -2.134435 -0.021046 1.789892 9 7 0 0.056604 0.063391 5.796831 10 1 0 -0.862321 -0.194809 6.144083 11 1 0 0.773879 -0.535163 6.191881 12 1 0 2.173023 0.129157 4.193762 13 1 0 2.147623 0.074537 1.725524 14 9 0 0.716122 0.990883 -0.451142 15 9 0 -1.234926 0.033893 -0.434299 16 9 0 0.572453 -1.168627 -0.392161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481739 0.000000 3 C 2.472305 1.395387 0.000000 4 C 3.744995 2.397517 1.387653 0.000000 5 C 4.244204 2.762752 2.416498 1.404717 0.000000 6 C 3.839328 2.483909 2.881270 2.482460 1.408143 7 C 2.532493 1.410445 2.421695 2.758335 2.352311 8 H 2.703709 2.133641 3.385607 3.845862 3.355080 9 N 5.669832 4.188480 3.703910 2.428247 1.426209 10 H 6.079519 4.619268 4.395170 3.248714 1.987308 11 H 6.134130 4.681361 3.981685 2.636503 2.055053 12 H 4.613541 3.384322 2.142724 1.089528 2.175057 13 H 2.680027 2.160364 1.084653 2.150386 3.403680 14 F 1.375315 2.392722 2.929123 4.248198 4.967916 15 F 1.356802 2.383197 3.655441 4.780028 4.964056 16 F 1.377879 2.396037 3.006561 4.293786 4.945592 6 7 8 9 10 6 C 0.000000 7 C 1.400521 0.000000 8 H 2.152314 1.088610 0.000000 9 N 2.428823 3.665132 4.567641 0.000000 10 H 2.428951 3.808315 4.539543 1.015713 0.000000 11 H 3.217719 4.349139 5.300954 1.014305 1.671907 12 H 3.461665 3.847603 4.935113 2.655822 3.622433 13 H 3.965918 3.412242 4.283608 4.576901 5.353127 14 F 4.751293 3.543014 3.764560 6.350778 6.884355 15 F 4.190237 2.790910 2.399825 6.363639 6.592894 16 F 4.682718 3.475643 3.661358 6.331477 6.762351 11 12 13 14 15 11 H 0.000000 12 H 2.528123 0.000000 13 H 4.712457 2.468972 0.000000 14 F 6.816297 4.943709 2.761659 0.000000 15 F 6.947329 5.748229 4.013492 2.173178 0.000000 16 F 6.617511 5.027599 2.917397 2.165087 2.171278 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824453 0.016814 0.007414 2 6 0 -0.343208 0.039026 -0.023749 3 6 0 0.339764 -1.177778 -0.030109 4 6 0 1.727357 -1.169520 -0.039976 5 6 0 2.419508 0.052683 -0.020568 6 6 0 1.789649 1.312102 -0.023209 7 6 0 0.390842 1.243377 -0.031800 8 1 0 -0.185642 2.166806 -0.035941 9 7 0 3.845197 0.018394 -0.038162 10 1 0 4.180387 0.946683 0.201840 11 1 0 4.242952 -0.680756 0.579734 12 1 0 2.265587 -2.116388 -0.068644 13 1 0 -0.203150 -2.116766 -0.034517 14 9 0 -2.387399 -0.730320 -1.000738 15 9 0 -2.399496 1.241997 -0.088314 16 9 0 -2.347912 -0.537074 1.155346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8500430 0.6296295 0.5678328 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.3023932441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.43D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997639 -0.068664 0.000773 0.000819 Ang= -7.88 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228476264 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000305518 0.000015828 -0.000057260 2 6 -0.000060127 0.000153904 -0.000250365 3 6 -0.000107278 0.000001024 -0.000157643 4 6 -0.000280850 -0.000031343 0.000219778 5 6 0.000499956 0.000081303 0.000181258 6 6 -0.000124190 -0.000012763 0.000000889 7 6 -0.000119834 -0.000099833 0.000239470 8 1 0.000038007 0.000005170 -0.000015972 9 7 -0.000155622 -0.000191408 -0.000162103 10 1 0.000164478 0.000058914 -0.000111652 11 1 -0.000079847 0.000114915 -0.000054248 12 1 0.000017966 -0.000024313 0.000002941 13 1 0.000065868 0.000042340 0.000009138 14 9 0.000094702 -0.000089793 0.000065372 15 9 0.000310105 0.000010706 0.000155337 16 9 0.000042183 -0.000034651 -0.000064938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499956 RMS 0.000147795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345518 RMS 0.000100060 Search for a local minimum. Step number 15 out of a maximum of 81 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 3 5 4 6 7 8 9 10 11 12 13 14 15 DE= 5.07D-05 DEPred=-6.47D-07 R=-7.84D+01 Trust test=-7.84D+01 RLast= 7.58D-01 DXMaxT set to 2.87D-01 ITU= -1 1 -1 1 0 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00005 0.00366 0.00679 0.01506 0.01635 Eigenvalues --- 0.01732 0.01765 0.01770 0.01822 0.02165 Eigenvalues --- 0.03098 0.09467 0.10817 0.14356 0.15689 Eigenvalues --- 0.15941 0.16066 0.16130 0.18228 0.22061 Eigenvalues --- 0.22441 0.23498 0.23850 0.24930 0.25364 Eigenvalues --- 0.27950 0.29856 0.31840 0.31997 0.32906 Eigenvalues --- 0.34829 0.34849 0.35955 0.37167 0.37562 Eigenvalues --- 0.38689 0.39732 0.40889 0.42367 0.45119 Eigenvalues --- 0.46309 1.74427 Eigenvalue 1 is 5.48D-05 Eigenvector: D6 D2 D4 D5 D1 1 0.44790 0.42679 0.42205 0.37362 0.35251 D3 D11 D25 D8 D7 1 0.34777 -0.09317 -0.09250 0.08841 0.07485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.12921022D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 50 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.10686 0.66353 0.22961 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09540023 RMS(Int)= 0.04990949 Iteration 2 RMS(Cart)= 0.07532376 RMS(Int)= 0.00448895 Iteration 3 RMS(Cart)= 0.00478375 RMS(Int)= 0.00021305 Iteration 4 RMS(Cart)= 0.00001758 RMS(Int)= 0.00021273 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80008 -0.00010 0.00328 0.00528 0.00856 2.80864 R2 2.59897 -0.00004 -0.00471 -0.01039 -0.01510 2.58387 R3 2.56398 -0.00035 0.00441 0.00999 0.01440 2.57838 R4 2.60381 0.00007 0.00208 0.00952 0.01160 2.61541 R5 2.63690 -0.00004 -0.00004 0.00210 0.00210 2.63900 R6 2.66535 0.00017 -0.00359 0.00705 0.00351 2.66886 R7 2.62228 0.00009 -0.00196 0.00269 0.00070 2.62299 R8 2.04970 0.00005 -0.00042 -0.00115 -0.00157 2.04813 R9 2.65453 -0.00032 0.00572 0.00109 0.00676 2.66129 R10 2.05891 0.00002 -0.00072 0.00030 -0.00042 2.05849 R11 2.66100 0.00012 -0.00713 0.01081 0.00364 2.66464 R12 2.69515 -0.00033 0.00156 0.01913 0.02069 2.71583 R13 2.64660 -0.00001 0.00234 -0.00188 0.00048 2.64708 R14 2.05718 -0.00002 -0.00142 0.00243 0.00101 2.05818 R15 1.91942 -0.00020 -0.00047 0.00881 0.00833 1.92775 R16 1.91676 -0.00015 -0.00078 0.00578 0.00500 1.92176 A1 1.98440 -0.00011 -0.00139 0.00795 0.00648 1.99088 A2 1.99178 0.00001 -0.00214 0.00753 0.00539 1.99717 A3 1.98594 0.00007 0.00223 0.00842 0.01059 1.99653 A4 1.83936 0.00008 0.00330 -0.00698 -0.00370 1.83566 A5 1.80989 -0.00006 0.00306 0.00107 0.00402 1.81391 A6 1.83461 -0.00000 -0.00477 -0.02132 -0.02607 1.80853 A7 2.06725 -0.00022 0.00076 0.01787 0.01800 2.08525 A8 2.13316 0.00029 -0.00476 -0.00936 -0.01466 2.11850 A9 2.08271 -0.00008 0.00331 -0.00897 -0.00600 2.07671 A10 2.07633 0.00004 -0.00135 0.00285 0.00157 2.07789 A11 2.10591 0.00002 -0.00276 -0.00175 -0.00457 2.10134 A12 2.10092 -0.00006 0.00406 -0.00115 0.00286 2.10378 A13 2.09185 0.00002 -0.00164 0.00614 0.00448 2.09633 A14 2.08173 -0.00002 0.00183 -0.00104 0.00080 2.08254 A15 2.10959 -0.00000 -0.00022 -0.00508 -0.00528 2.10430 A16 2.16247 0.00004 0.00078 -0.00884 -0.00844 2.15403 A17 2.06175 0.00009 -0.00733 0.01073 0.00304 2.06479 A18 2.05852 -0.00014 0.00627 -0.00309 0.00282 2.06134 A19 1.98545 -0.00002 0.00121 0.00081 0.00208 1.98754 A20 2.16720 -0.00002 -0.00268 0.00737 0.00479 2.17198 A21 2.03615 -0.00003 0.00359 -0.00392 -0.00045 2.03570 A22 2.07980 0.00004 -0.00087 -0.00364 -0.00462 2.07518 A23 1.88073 -0.00007 0.00672 0.01467 0.02111 1.90184 A24 1.98347 0.00003 0.00086 0.01313 0.01372 1.99719 A25 1.93543 0.00004 -0.00027 0.00974 0.00899 1.94442 D1 -0.95027 0.00009 0.19054 0.13766 0.32807 -0.62220 D2 2.20404 0.00011 0.21537 0.17998 0.39541 2.59945 D3 -3.06095 0.00005 0.18886 0.13494 0.32368 -2.73727 D4 0.09336 0.00007 0.21369 0.17725 0.39102 0.48438 D5 1.11674 -0.00002 0.19519 0.15115 0.34629 1.46303 D6 -2.01214 0.00001 0.22002 0.19347 0.41363 -1.59851 D7 -3.12575 0.00001 0.02752 0.04036 0.06835 -3.05739 D8 0.02348 0.00003 0.03295 0.04750 0.08081 0.10429 D9 0.00350 -0.00000 0.00322 -0.00071 0.00256 0.00607 D10 -3.13046 0.00001 0.00865 0.00643 0.01502 -3.11544 D11 3.10904 -0.00001 -0.02956 -0.05374 -0.08267 3.02637 D12 -0.02265 -0.00002 -0.03419 -0.03109 -0.06475 -0.08741 D13 -0.01972 0.00001 -0.00443 -0.01125 -0.01582 -0.03555 D14 3.13177 0.00001 -0.00906 0.01141 0.00209 3.13386 D15 0.01874 -0.00001 0.00520 0.01891 0.02424 0.04298 D16 -3.11668 -0.00001 0.00915 0.01510 0.02427 -3.09241 D17 -3.13046 -0.00002 -0.00027 0.01178 0.01172 -3.11873 D18 0.01730 -0.00002 0.00368 0.00798 0.01176 0.02906 D19 -0.02768 0.00002 -0.01356 -0.02733 -0.04088 -0.06856 D20 -3.13634 0.00000 -0.00539 0.01685 0.01134 -3.12500 D21 3.10765 0.00001 -0.01756 -0.02345 -0.04089 3.06675 D22 -0.00102 0.00000 -0.00939 0.02073 0.01133 0.01031 D23 0.01203 -0.00001 0.01192 0.01525 0.02704 0.03907 D24 3.12076 0.00001 0.00345 -0.02861 -0.02508 3.09568 D25 -2.90903 0.00001 -0.00574 -0.07275 -0.07876 -2.98779 D26 -0.75709 0.00003 -0.00053 -0.04069 -0.04113 -0.79823 D27 0.26350 -0.00000 0.00206 -0.03111 -0.02913 0.23437 D28 2.41543 0.00001 0.00727 0.00095 0.00850 2.42393 D29 0.01171 -0.00000 -0.00294 0.00406 0.00122 0.01293 D30 -3.14001 -0.00000 0.00181 -0.01913 -0.01705 3.12612 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.712137 0.001800 NO RMS Displacement 0.166176 0.001200 NO Predicted change in Energy=-6.714923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000164 -0.042239 0.119243 2 6 0 0.002508 0.058030 1.602123 3 6 0 1.217891 0.163234 2.281820 4 6 0 1.216946 0.154536 3.669818 5 6 0 0.008931 -0.011146 4.374472 6 6 0 -1.251053 -0.094197 3.746914 7 6 0 -1.192075 -0.046620 2.348191 8 1 0 -2.118152 -0.119180 1.779552 9 7 0 0.050003 0.006644 5.810930 10 1 0 -0.863227 -0.269319 6.172188 11 1 0 0.794812 -0.553931 6.217384 12 1 0 2.157187 0.282745 4.204701 13 1 0 2.146124 0.269065 1.732409 14 9 0 0.977190 0.694356 -0.491025 15 9 0 -1.165235 0.351426 -0.471113 16 9 0 0.195606 -1.323071 -0.367356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486268 0.000000 3 C 2.490345 1.396500 0.000000 4 C 3.758439 2.399903 1.388025 0.000000 5 C 4.255352 2.773219 2.423053 1.408293 0.000000 6 C 3.837740 2.488919 2.882440 2.481700 1.410066 7 C 2.527779 1.412303 2.419996 2.755094 2.355735 8 H 2.692547 2.135435 3.385441 3.843294 3.357047 9 N 5.692116 4.209389 3.720632 2.442947 1.437156 10 H 6.118427 4.662848 4.433183 3.281559 2.014720 11 H 6.170950 4.722592 4.022684 2.677726 2.075705 12 H 4.631343 3.386230 2.143369 1.089308 2.174902 13 H 2.702658 2.157915 1.083822 2.151753 3.409781 14 F 1.367325 2.395033 2.833496 4.202559 5.010820 15 F 1.364422 2.397501 3.646004 4.781303 4.998981 16 F 1.384018 2.413208 3.205043 4.418736 4.923507 6 7 8 9 10 6 C 0.000000 7 C 1.400774 0.000000 8 H 2.150116 1.089144 0.000000 9 N 2.441942 3.679152 4.579164 0.000000 10 H 2.462322 3.844566 4.570845 1.020123 0.000000 11 H 3.240393 4.379011 5.326230 1.016951 1.682897 12 H 3.459445 3.843523 4.931675 2.663913 3.646736 13 H 3.966233 3.409167 4.282173 4.593139 5.390518 14 F 4.852526 3.649096 3.924093 6.406814 6.979556 15 F 4.242369 2.847391 2.488978 6.407788 6.679070 16 F 4.531023 3.305931 3.378171 6.321436 6.707991 11 12 13 14 15 11 H 0.000000 12 H 2.570405 0.000000 13 H 4.755877 2.472355 0.000000 14 F 6.825997 4.859183 2.547732 0.000000 15 F 7.028332 5.736414 3.978366 2.169789 0.000000 16 F 6.656532 5.227825 3.278480 2.167067 2.160230 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827702 0.006384 0.005396 2 6 0 -0.344176 0.016429 -0.084300 3 6 0 0.353249 -1.193378 -0.071042 4 6 0 1.740984 -1.171289 -0.053191 5 6 0 2.427348 0.057106 0.003707 6 6 0 1.781609 1.310015 -0.035422 7 6 0 0.384273 1.226368 -0.086635 8 1 0 -0.197807 2.146745 -0.104644 9 7 0 3.864336 0.035607 -0.000567 10 1 0 4.210579 0.975785 0.191350 11 1 0 4.276640 -0.647651 0.629792 12 1 0 2.289957 -2.111450 -0.089490 13 1 0 -0.182279 -2.135386 -0.093432 14 9 0 -2.418336 -1.043905 -0.640841 15 9 0 -2.431096 1.121223 -0.499277 16 9 0 -2.321784 -0.075885 1.295597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8522572 0.6240696 0.5636121 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 597.7984869318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.52D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996429 0.084408 -0.001509 -0.001236 Ang= 9.69 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228061912 A.U. after 17 cycles NFock= 17 Conv=0.26D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002949017 -0.001125341 -0.003265121 2 6 -0.000249163 -0.001775269 -0.000843158 3 6 -0.001026103 0.000443194 -0.001991045 4 6 -0.001927904 -0.001840268 0.003888811 5 6 0.000140911 0.004910879 0.003171277 6 6 0.000884755 -0.000280284 0.001264704 7 6 -0.000032980 -0.002710396 -0.000131839 8 1 -0.000093044 0.000784128 -0.000414630 9 7 -0.000682505 -0.001511855 -0.004558461 10 1 0.003879346 -0.000172672 -0.003449218 11 1 -0.002157350 0.000924073 -0.001766931 12 1 0.000364642 -0.000302896 -0.000271615 13 1 0.000400546 -0.000069995 0.000259902 14 9 0.001962578 0.000527188 0.001300331 15 9 0.000483099 0.000797237 0.003631402 16 9 0.001002188 0.001402276 0.003175590 ------------------------------------------------------------------- Cartesian Forces: Max 0.004910879 RMS 0.001986431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009749299 RMS 0.002050858 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 16 14 DE= 4.65D-04 DEPred=-6.71D-05 R=-6.93D+00 Trust test=-6.93D+00 RLast= 2.02D-01 DXMaxT set to 1.44D-01 ITU= -1 -1 1 -1 1 0 1 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00448 0.00876 0.01512 0.01669 Eigenvalues --- 0.01751 0.01768 0.01777 0.01802 0.02065 Eigenvalues --- 0.03279 0.09386 0.11247 0.13349 0.15705 Eigenvalues --- 0.15943 0.16042 0.16147 0.17999 0.22013 Eigenvalues --- 0.22895 0.23319 0.24125 0.24781 0.25184 Eigenvalues --- 0.28032 0.31154 0.31778 0.32823 0.34369 Eigenvalues --- 0.34664 0.34840 0.34988 0.37127 0.37297 Eigenvalues --- 0.37835 0.39237 0.40962 0.41835 0.44696 Eigenvalues --- 0.47521 0.58431 RFO step: Lambda=-4.73047855D-04 EMin= 1.29852448D-04 Quartic linear search produced a step of -0.90234. Iteration 1 RMS(Cart)= 0.04096215 RMS(Int)= 0.00177644 Iteration 2 RMS(Cart)= 0.00195628 RMS(Int)= 0.00079109 Iteration 3 RMS(Cart)= 0.00000656 RMS(Int)= 0.00079108 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80864 -0.00494 -0.00323 -0.01234 -0.01558 2.79306 R2 2.58387 0.00111 0.00732 -0.00523 0.00209 2.58596 R3 2.57838 -0.00175 -0.00762 0.00886 0.00124 2.57963 R4 2.61541 -0.00227 -0.00746 -0.00322 -0.01068 2.60473 R5 2.63900 -0.00144 -0.00186 0.00116 -0.00078 2.63822 R6 2.66886 -0.00101 -0.00791 0.00500 -0.00297 2.66590 R7 2.62299 -0.00057 -0.00333 0.00565 0.00232 2.62530 R8 2.04813 0.00020 0.00101 -0.00272 -0.00170 2.04642 R9 2.66129 -0.00390 0.00145 -0.01421 -0.01269 2.64859 R10 2.05849 0.00015 -0.00059 0.00129 0.00070 2.05919 R11 2.66464 -0.00149 -0.01283 0.01668 0.00393 2.66857 R12 2.71583 -0.00975 -0.01616 0.01211 -0.00405 2.71178 R13 2.64708 -0.00121 0.00288 -0.00726 -0.00438 2.64270 R14 2.05818 0.00024 -0.00295 0.00909 0.00615 2.06433 R15 1.92775 -0.00465 -0.00800 0.00781 -0.00019 1.92756 R16 1.92176 -0.00280 -0.00540 0.00807 0.00267 1.92443 A1 1.99088 -0.00187 -0.00817 0.00606 -0.00208 1.98880 A2 1.99717 -0.00376 -0.00712 -0.00561 -0.01276 1.98441 A3 1.99653 -0.00293 -0.00651 -0.00271 -0.00920 1.98734 A4 1.83566 0.00342 0.00811 -0.00343 0.00467 1.84033 A5 1.81391 0.00202 -0.00023 0.00780 0.00764 1.82154 A6 1.80853 0.00450 0.01723 -0.00174 0.01545 1.82399 A7 2.08525 -0.00126 -0.01630 0.03025 0.01401 2.09926 A8 2.11850 -0.00040 0.00812 -0.02601 -0.01787 2.10062 A9 2.07671 0.00169 0.00963 -0.00409 0.00544 2.08216 A10 2.07789 -0.00088 -0.00309 -0.00145 -0.00458 2.07331 A11 2.10134 0.00088 0.00052 0.00428 0.00480 2.10613 A12 2.10378 -0.00001 0.00263 -0.00272 -0.00008 2.10370 A13 2.09633 -0.00126 -0.00617 0.00340 -0.00266 2.09367 A14 2.08254 0.00023 0.00170 -0.00147 0.00017 2.08271 A15 2.10430 0.00103 0.00443 -0.00190 0.00248 2.10678 A16 2.15403 0.00296 0.00859 0.00254 0.01058 2.16462 A17 2.06479 -0.00170 -0.01244 0.01415 0.00089 2.06568 A18 2.06134 -0.00115 0.00581 -0.01344 -0.00846 2.05288 A19 1.98754 -0.00126 -0.00023 -0.00744 -0.00747 1.98007 A20 2.17198 -0.00121 -0.00786 0.00809 0.00015 2.17213 A21 2.03570 0.00025 0.00520 -0.01034 -0.00521 2.03049 A22 2.07518 0.00099 0.00295 0.00248 0.00537 2.08055 A23 1.90184 -0.00324 -0.01056 -0.04505 -0.05783 1.84401 A24 1.99719 -0.00094 -0.01168 -0.03101 -0.04465 1.95254 A25 1.94442 0.00080 -0.00886 -0.02711 -0.04036 1.90406 D1 -0.62220 0.00074 -0.03860 0.10546 0.06690 -0.55530 D2 2.59945 0.00031 -0.06482 0.10347 0.03866 2.63811 D3 -2.73727 0.00060 -0.03747 0.10974 0.07230 -2.66497 D4 0.48438 0.00017 -0.06368 0.10775 0.04406 0.52844 D5 1.46303 -0.00026 -0.05004 0.11853 0.06847 1.53150 D6 -1.59851 -0.00069 -0.07625 0.11653 0.04023 -1.55828 D7 -3.05739 -0.00062 -0.02348 -0.01223 -0.03606 -3.09346 D8 0.10429 -0.00064 -0.02723 -0.01857 -0.04616 0.05813 D9 0.00607 -0.00029 0.00207 -0.01134 -0.00920 -0.00314 D10 -3.11544 -0.00031 -0.00167 -0.01769 -0.01930 -3.13473 D11 3.02637 0.00097 0.03371 0.01429 0.04757 3.07394 D12 -0.08741 -0.00013 0.01164 0.00442 0.01573 -0.07168 D13 -0.03555 0.00067 0.00837 0.01076 0.01921 -0.01634 D14 3.13386 -0.00043 -0.01371 0.00089 -0.01263 3.12123 D15 0.04298 -0.00043 -0.01509 -0.00290 -0.01812 0.02485 D16 -3.09241 -0.00040 -0.00953 -0.00773 -0.01736 -3.10977 D17 -3.11873 -0.00040 -0.01136 0.00354 -0.00799 -3.12672 D18 0.02906 -0.00037 -0.00580 -0.00129 -0.00722 0.02184 D19 -0.06856 0.00074 0.01895 0.01948 0.03858 -0.02998 D20 -3.12500 -0.00081 -0.01714 -0.02571 -0.04316 3.11502 D21 3.06675 0.00071 0.01330 0.02437 0.03779 3.10454 D22 0.01031 -0.00085 -0.02280 -0.02081 -0.04395 -0.03364 D23 0.03907 -0.00039 -0.00855 -0.01953 -0.02806 0.01102 D24 3.09568 0.00114 0.02704 0.02683 0.05354 -3.13396 D25 -2.98779 0.00231 0.06140 0.01128 0.07069 -2.91709 D26 -0.79823 0.00007 0.03326 -0.08396 -0.04904 -0.84727 D27 0.23437 0.00063 0.02715 -0.03217 -0.00668 0.22769 D28 2.42393 -0.00161 -0.00100 -0.12741 -0.12641 2.29751 D29 0.01293 -0.00027 -0.00505 0.00454 -0.00075 0.01218 D30 3.12612 0.00084 0.01750 0.01443 0.03179 -3.12527 Item Value Threshold Converged? Maximum Force 0.009749 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.130638 0.001800 NO RMS Displacement 0.041804 0.001200 NO Predicted change in Energy=-2.676991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007670 -0.047664 0.135013 2 6 0 0.017208 0.036579 1.610425 3 6 0 1.230885 0.168998 2.287562 4 6 0 1.223566 0.187065 3.676676 5 6 0 0.015222 0.043442 4.372153 6 6 0 -1.244617 -0.089380 3.748191 7 6 0 -1.177735 -0.078614 2.351374 8 1 0 -2.100797 -0.159967 1.772871 9 7 0 0.051503 0.033831 5.806672 10 1 0 -0.868055 -0.293301 6.103057 11 1 0 0.762345 -0.601876 6.163949 12 1 0 2.162340 0.320053 4.213722 13 1 0 2.160771 0.265386 1.740993 14 9 0 0.991139 0.658339 -0.478616 15 9 0 -1.168567 0.406884 -0.420996 16 9 0 0.130083 -1.329442 -0.352795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478025 0.000000 3 C 2.492875 1.396088 0.000000 4 C 3.756916 2.397361 1.389251 0.000000 5 C 4.238181 2.761736 2.416427 1.401575 0.000000 6 C 3.819271 2.485580 2.885880 2.484645 1.412148 7 C 2.506445 1.410731 2.422154 2.755586 2.349806 8 H 2.660145 2.133299 3.387216 3.846596 3.357853 9 N 5.672553 4.196387 3.713939 2.435999 1.435010 10 H 6.034745 4.590887 4.379186 3.239283 1.972208 11 H 6.103125 4.658050 3.979969 2.649844 2.045767 12 H 4.634655 3.385130 2.144882 1.089679 2.170652 13 H 2.716488 2.159691 1.082921 2.152059 3.402300 14 F 1.368431 2.387305 2.819339 4.188386 4.986028 15 F 1.365079 2.381147 3.626326 4.749899 4.950527 16 F 1.378364 2.394366 3.229330 4.442087 4.921700 6 7 8 9 10 6 C 0.000000 7 C 1.398458 0.000000 8 H 2.154047 1.092396 0.000000 9 N 2.435662 3.669162 4.576189 0.000000 10 H 2.393486 3.770559 4.504214 1.020023 0.000000 11 H 3.182205 4.309691 5.260649 1.018365 1.660461 12 H 3.462904 3.844915 4.935840 2.659895 3.623408 13 H 3.968800 3.411235 4.282862 4.586107 5.339806 14 F 4.839792 3.640873 3.911380 6.385747 6.905117 15 F 4.199307 2.814574 2.450188 6.357010 6.568396 16 F 4.499515 3.253842 3.295899 6.309019 6.614219 11 12 13 14 15 11 H 0.000000 12 H 2.571638 0.000000 13 H 4.719140 2.473334 0.000000 14 F 6.764921 4.848112 2.539511 0.000000 15 F 6.935958 5.708160 3.972243 2.175059 0.000000 16 F 6.587644 5.263457 3.324322 2.169913 2.169325 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821887 0.005974 0.008209 2 6 0 -0.345320 0.000258 -0.057182 3 6 0 0.354725 -1.207629 -0.054691 4 6 0 1.743612 -1.176050 -0.058563 5 6 0 2.415809 0.053580 -0.034670 6 6 0 1.768108 1.308413 -0.041020 7 6 0 0.372934 1.214452 -0.059674 8 1 0 -0.222734 2.129893 -0.081499 9 7 0 3.850510 0.045550 -0.005972 10 1 0 4.126488 0.999652 0.226347 11 1 0 4.212220 -0.588197 0.704378 12 1 0 2.298759 -2.113285 -0.086887 13 1 0 -0.174106 -2.152635 -0.059140 14 9 0 -2.408860 -1.072457 -0.595986 15 9 0 -2.392501 1.102400 -0.571181 16 9 0 -2.323314 -0.006417 1.292072 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8422627 0.6304187 0.5686993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.2964156038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999609 0.027946 0.000033 -0.000449 Ang= 3.20 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999928 0.011968 0.000742 -0.000133 Ang= 1.37 deg. 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) = -624.228384598 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001147909 0.000700511 -0.002395629 2 6 0.000346644 0.000317083 0.002948347 3 6 -0.001933343 -0.000093549 -0.001726538 4 6 0.000555364 0.000700529 0.000647937 5 6 -0.002215742 -0.002517349 0.001263534 6 6 0.002558064 0.000927855 0.001119050 7 6 -0.002828800 0.000797684 -0.001046255 8 1 0.001406741 -0.000275700 0.001189339 9 7 -0.001103486 -0.003889337 -0.002024280 10 1 0.001882445 0.001686490 0.000369637 11 1 -0.000745514 0.002506686 -0.000170473 12 1 -0.000089798 -0.000079874 -0.000251123 13 1 0.000579978 0.000308760 -0.000340797 14 9 0.000620183 -0.000498671 0.000252300 15 9 0.002042348 -0.000985003 0.000636883 16 9 0.000072823 0.000393884 -0.000471932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003889337 RMS 0.001444800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003241618 RMS 0.001034559 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 16 17 14 DE= 1.42D-04 DEPred=-2.68D-04 R=-5.32D-01 Trust test=-5.32D-01 RLast= 3.43D-01 DXMaxT set to 7.18D-02 ITU= -1 -1 -1 1 -1 1 0 1 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61250. Iteration 1 RMS(Cart)= 0.03724160 RMS(Int)= 0.00091808 Iteration 2 RMS(Cart)= 0.00099596 RMS(Int)= 0.00010730 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00010730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79306 0.00197 0.00735 0.00000 0.00735 2.80041 R2 2.58596 0.00008 0.00369 0.00000 0.00369 2.58965 R3 2.57963 -0.00232 -0.00593 0.00000 -0.00593 2.57369 R4 2.60473 -0.00019 0.00148 0.00000 0.00148 2.60621 R5 2.63822 -0.00197 -0.00079 0.00000 -0.00078 2.63744 R6 2.66590 0.00115 -0.00355 0.00000 -0.00354 2.66235 R7 2.62530 0.00011 -0.00368 0.00000 -0.00368 2.62163 R8 2.04642 0.00070 0.00173 0.00000 0.00173 2.04815 R9 2.64859 0.00020 0.00876 0.00000 0.00875 2.65735 R10 2.05919 -0.00021 -0.00083 0.00000 -0.00083 2.05837 R11 2.66857 -0.00194 -0.01112 0.00000 -0.01112 2.65745 R12 2.71178 -0.00183 -0.00849 0.00000 -0.00849 2.70329 R13 2.64270 0.00081 0.00464 0.00000 0.00464 2.64734 R14 2.06433 -0.00180 -0.00576 0.00000 -0.00576 2.05857 R15 1.92756 -0.00213 -0.00532 0.00000 -0.00532 1.92225 R16 1.92443 -0.00214 -0.00530 0.00000 -0.00530 1.91913 A1 1.98880 -0.00086 -0.00427 0.00000 -0.00427 1.98453 A2 1.98441 0.00075 0.00298 0.00000 0.00298 1.98740 A3 1.98734 0.00083 0.00122 0.00000 0.00122 1.98856 A4 1.84033 0.00035 0.00264 0.00000 0.00264 1.84297 A5 1.82154 -0.00055 -0.00483 0.00000 -0.00483 1.81672 A6 1.82399 -0.00062 0.00223 0.00000 0.00223 1.82622 A7 2.09926 -0.00324 -0.01965 0.00000 -0.01965 2.07961 A8 2.10062 0.00306 0.01646 0.00000 0.01646 2.11708 A9 2.08216 0.00018 0.00321 0.00000 0.00321 2.08537 A10 2.07331 0.00031 0.00071 0.00000 0.00071 2.07402 A11 2.10613 -0.00014 -0.00259 0.00000 -0.00259 2.10355 A12 2.10370 -0.00017 0.00184 0.00000 0.00184 2.10553 A13 2.09367 -0.00005 -0.00256 0.00000 -0.00256 2.09110 A14 2.08271 -0.00015 0.00104 0.00000 0.00105 2.08376 A15 2.10678 0.00020 0.00149 0.00000 0.00149 2.10827 A16 2.16462 -0.00009 -0.00065 0.00000 -0.00061 2.16401 A17 2.06568 -0.00097 -0.00899 0.00000 -0.00893 2.05675 A18 2.05288 0.00105 0.00912 0.00000 0.00919 2.06207 A19 1.98007 0.00061 0.00441 0.00000 0.00440 1.98447 A20 2.17213 -0.00096 -0.00543 0.00000 -0.00542 2.16671 A21 2.03049 0.00077 0.00672 0.00000 0.00672 2.03721 A22 2.08055 0.00019 -0.00129 0.00000 -0.00129 2.07927 A23 1.84401 0.00201 0.02825 0.00000 0.02859 1.87259 A24 1.95254 0.00128 0.01942 0.00000 0.01972 1.97227 A25 1.90406 0.00010 0.01871 0.00000 0.01931 1.92337 D1 -0.55530 0.00058 -0.06718 0.00000 -0.06718 -0.62248 D2 2.63811 0.00058 -0.06768 0.00000 -0.06768 2.57044 D3 -2.66497 0.00019 -0.06972 0.00000 -0.06972 -2.73469 D4 0.52844 0.00019 -0.07021 0.00000 -0.07022 0.45823 D5 1.53150 -0.00018 -0.07590 0.00000 -0.07590 1.45560 D6 -1.55828 -0.00018 -0.07640 0.00000 -0.07640 -1.63468 D7 -3.09346 0.00010 0.00615 0.00000 0.00614 -3.08732 D8 0.05813 0.00019 0.00979 0.00000 0.00979 0.06792 D9 -0.00314 0.00019 0.00705 0.00000 0.00704 0.00390 D10 -3.13473 0.00027 0.01069 0.00000 0.01069 -3.12404 D11 3.07394 -0.00034 -0.00626 0.00000 -0.00626 3.06768 D12 -0.07168 0.00009 -0.00174 0.00000 -0.00174 -0.07341 D13 -0.01634 -0.00023 -0.00609 0.00000 -0.00609 -0.02243 D14 3.12123 0.00020 -0.00157 0.00000 -0.00156 3.11966 D15 0.02485 0.00008 0.00086 0.00000 0.00087 0.02572 D16 -3.10977 0.00012 0.00416 0.00000 0.00418 -3.10559 D17 -3.12672 -0.00001 -0.00282 0.00000 -0.00282 -3.12954 D18 0.02184 0.00003 0.00049 0.00000 0.00050 0.02234 D19 -0.02998 -0.00032 -0.01077 0.00000 -0.01078 -0.04076 D20 3.11502 0.00067 0.01480 0.00000 0.01485 3.12987 D21 3.10454 -0.00036 -0.01412 0.00000 -0.01414 3.09041 D22 -0.03364 0.00062 0.01144 0.00000 0.01149 -0.02215 D23 0.01102 0.00026 0.01138 0.00000 0.01137 0.02239 D24 -3.13396 -0.00072 -0.01444 0.00000 -0.01436 3.13486 D25 -2.91709 -0.00132 -0.00162 0.00000 -0.00137 -2.91846 D26 -0.84727 0.00071 0.05262 0.00000 0.05239 -0.79488 D27 0.22769 -0.00040 0.02252 0.00000 0.02275 0.25043 D28 2.29751 0.00164 0.07675 0.00000 0.07650 2.37401 D29 0.01218 0.00001 -0.00297 0.00000 -0.00294 0.00924 D30 -3.12527 -0.00043 -0.00759 0.00000 -0.00759 -3.13286 Item Value Threshold Converged? Maximum Force 0.003242 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.170206 0.001800 NO RMS Displacement 0.037217 0.001200 NO Predicted change in Energy=-9.551725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001141 -0.044961 0.131274 2 6 0 0.000567 0.036983 1.610918 3 6 0 1.217897 0.149654 2.284204 4 6 0 1.216700 0.160151 3.671469 5 6 0 0.003873 0.026871 4.370543 6 6 0 -1.254128 -0.073867 3.750170 7 6 0 -1.194711 -0.058133 2.350608 8 1 0 -2.120220 -0.123030 1.779735 9 7 0 0.053090 0.028537 5.800214 10 1 0 -0.854421 -0.286884 6.134352 11 1 0 0.789166 -0.563781 6.172652 12 1 0 2.157990 0.281671 4.205935 13 1 0 2.146084 0.240209 1.731963 14 9 0 0.970516 0.716439 -0.463789 15 9 0 -1.173792 0.345338 -0.440946 16 9 0 0.220152 -1.314865 -0.359053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481912 0.000000 3 C 2.481740 1.395672 0.000000 4 C 3.749424 2.395834 1.387304 0.000000 5 C 4.239880 2.759646 2.416969 1.406207 0.000000 6 C 3.829781 2.482528 2.882694 2.483133 1.406264 7 C 2.519965 1.408856 2.422449 2.758120 2.350312 8 H 2.685892 2.133504 3.387015 3.846282 3.353584 9 N 5.669676 4.189634 3.705910 2.429582 1.430519 10 H 6.068242 4.614905 4.394167 3.248874 1.986488 11 H 6.114900 4.668214 3.976534 2.638708 2.052596 12 H 4.622920 3.383557 2.143420 1.089241 2.175370 13 H 2.693344 2.158518 1.083837 2.152172 3.405390 14 F 1.370382 2.388905 2.816720 4.179763 4.978018 15 F 1.361939 2.384186 3.631103 4.760325 4.963742 16 F 1.379147 2.399270 3.182313 4.406119 4.920987 6 7 8 9 10 6 C 0.000000 7 C 1.400912 0.000000 8 H 2.152939 1.089346 0.000000 9 N 2.433513 3.669374 4.572800 0.000000 10 H 2.426822 3.805896 4.537817 1.017210 0.000000 11 H 3.206787 4.335835 5.287391 1.015558 1.667189 12 H 3.460733 3.846856 4.934907 2.652622 3.621694 13 H 3.966516 3.410666 4.282006 4.579967 5.353680 14 F 4.830225 3.634418 3.910340 6.368093 6.918997 15 F 4.212795 2.820637 2.458967 6.368491 6.613338 16 F 4.538645 3.305068 3.387068 6.306284 6.661514 11 12 13 14 15 11 H 0.000000 12 H 2.540953 0.000000 13 H 4.712466 2.474347 0.000000 14 F 6.761227 4.837916 2.535761 0.000000 15 F 6.958403 5.718244 3.969151 2.176302 0.000000 16 F 6.599324 5.209919 3.240342 2.167997 2.169345 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823118 0.009365 0.007685 2 6 0 -0.342780 0.021543 -0.059491 3 6 0 0.347854 -1.191274 -0.058490 4 6 0 1.735011 -1.171265 -0.055645 5 6 0 2.416371 0.058396 -0.022458 6 6 0 1.778231 1.311433 -0.038397 7 6 0 0.379838 1.230961 -0.062388 8 1 0 -0.203988 2.150382 -0.084401 9 7 0 3.846505 0.029567 -0.005985 10 1 0 4.165070 0.965866 0.231873 11 1 0 4.222255 -0.646465 0.652156 12 1 0 2.283263 -2.111878 -0.089002 13 1 0 -0.190952 -2.131588 -0.072655 14 9 0 -2.396866 -1.033574 -0.671313 15 9 0 -2.406636 1.135093 -0.489430 16 9 0 -2.324233 -0.106878 1.287301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8441893 0.6302783 0.5684910 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.3066403078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.40D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999942 0.010790 0.000022 -0.000180 Ang= 1.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.017158 -0.000011 0.000269 Ang= -1.97 deg. 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) = -624.228620834 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000806618 0.000503647 -0.000257962 2 6 0.001192133 0.000135040 -0.001145107 3 6 -0.000775509 -0.000040379 -0.000966112 4 6 -0.001518122 0.000054259 0.001335929 5 6 0.003115400 0.000011565 0.001252428 6 6 -0.000988684 -0.000080259 -0.000626006 7 6 -0.001054426 0.000132115 0.001533377 8 1 0.000130866 -0.000180550 -0.000112379 9 7 -0.000995355 -0.001414182 -0.001024211 10 1 0.000723662 0.000603085 -0.000361058 11 1 -0.000268205 0.000851008 -0.000182414 12 1 0.000123600 -0.000154625 -0.000012543 13 1 0.000203221 0.000061822 0.000156738 14 9 -0.000102605 -0.000376778 0.000080062 15 9 0.001240977 -0.000520001 0.000435195 16 9 -0.000220336 0.000414232 -0.000105941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115400 RMS 0.000840750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585094 RMS 0.000460827 Search for a local minimum. Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 16 17 14 18 ITU= 0 -1 -1 -1 1 -1 1 0 1 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00648 0.00903 0.01556 0.01707 Eigenvalues --- 0.01757 0.01768 0.01774 0.01822 0.03198 Eigenvalues --- 0.03383 0.09505 0.11338 0.15345 0.15546 Eigenvalues --- 0.15958 0.16054 0.16501 0.18832 0.22020 Eigenvalues --- 0.23057 0.23273 0.24014 0.24793 0.25234 Eigenvalues --- 0.28398 0.31107 0.31894 0.32907 0.34441 Eigenvalues --- 0.34814 0.34931 0.35371 0.37169 0.37276 Eigenvalues --- 0.37861 0.39271 0.40962 0.42690 0.44611 Eigenvalues --- 0.47786 0.59221 RFO step: Lambda=-1.70925926D-04 EMin= 8.19020371D-05 Quartic linear search produced a step of -0.00203. Iteration 1 RMS(Cart)= 0.08903710 RMS(Int)= 0.02060445 Iteration 2 RMS(Cart)= 0.03062284 RMS(Int)= 0.00074186 Iteration 3 RMS(Cart)= 0.00081221 RMS(Int)= 0.00004591 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00004591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80041 -0.00015 0.00001 -0.00025 -0.00024 2.80017 R2 2.58965 -0.00032 0.00000 -0.00686 -0.00686 2.58279 R3 2.57369 -0.00140 -0.00001 0.00658 0.00657 2.58026 R4 2.60621 -0.00038 0.00000 0.00094 0.00094 2.60716 R5 2.63744 -0.00040 -0.00000 -0.00083 -0.00081 2.63662 R6 2.66235 0.00126 -0.00000 0.00185 0.00186 2.66421 R7 2.62163 0.00079 -0.00000 0.00156 0.00156 2.62318 R8 2.04815 0.00010 0.00000 -0.00115 -0.00114 2.04701 R9 2.65735 -0.00157 0.00001 -0.00108 -0.00108 2.65626 R10 2.05837 0.00008 -0.00000 0.00001 0.00001 2.05838 R11 2.65745 0.00105 -0.00001 0.00215 0.00212 2.65958 R12 2.70329 -0.00159 -0.00001 0.00093 0.00092 2.70420 R13 2.64734 -0.00041 0.00001 -0.00172 -0.00171 2.64562 R14 2.05857 -0.00004 -0.00001 0.00158 0.00157 2.06014 R15 1.92225 -0.00095 -0.00001 0.00055 0.00054 1.92279 R16 1.91913 -0.00076 -0.00001 0.00040 0.00039 1.91952 A1 1.98453 0.00004 -0.00001 0.00184 0.00183 1.98635 A2 1.98740 0.00022 0.00000 -0.00248 -0.00248 1.98492 A3 1.98856 0.00032 0.00000 0.00213 0.00212 1.99068 A4 1.84297 -0.00003 0.00000 0.00158 0.00158 1.84456 A5 1.81672 -0.00025 -0.00001 0.00484 0.00482 1.82153 A6 1.82622 -0.00038 0.00000 -0.00805 -0.00805 1.81817 A7 2.07961 0.00001 -0.00003 0.01292 0.01277 2.09238 A8 2.11708 0.00044 0.00002 -0.01354 -0.01362 2.10346 A9 2.08537 -0.00044 0.00000 -0.00048 -0.00053 2.08484 A10 2.07402 0.00024 0.00000 -0.00052 -0.00049 2.07353 A11 2.10355 0.00013 -0.00000 -0.00088 -0.00090 2.10265 A12 2.10553 -0.00037 0.00000 0.00135 0.00134 2.10688 A13 2.09110 0.00016 -0.00000 0.00059 0.00059 2.09169 A14 2.08376 -0.00015 0.00000 0.00031 0.00031 2.08407 A15 2.10827 -0.00001 0.00000 -0.00090 -0.00090 2.10738 A16 2.16401 0.00004 -0.00000 -0.00006 -0.00008 2.16393 A17 2.05675 0.00064 -0.00001 0.00106 0.00105 2.05781 A18 2.06207 -0.00069 0.00001 -0.00098 -0.00097 2.06110 A19 1.98447 -0.00001 0.00001 -0.00093 -0.00092 1.98355 A20 2.16671 0.00001 -0.00001 0.00129 0.00131 2.16801 A21 2.03721 -0.00017 0.00001 -0.00121 -0.00122 2.03599 A22 2.07927 0.00015 -0.00000 -0.00007 -0.00009 2.07918 A23 1.87259 0.00003 0.00004 0.00199 0.00202 1.87461 A24 1.97227 0.00034 0.00002 0.00160 0.00162 1.97389 A25 1.92337 0.00025 0.00002 0.00194 0.00196 1.92533 D1 -0.62248 0.00017 -0.00009 0.24974 0.24965 -0.37283 D2 2.57044 0.00020 -0.00009 0.27475 0.27466 2.84509 D3 -2.73469 0.00001 -0.00009 0.24811 0.24803 -2.48666 D4 0.45823 0.00004 -0.00009 0.27313 0.27304 0.73127 D5 1.45560 0.00011 -0.00010 0.25913 0.25904 1.71464 D6 -1.63468 0.00014 -0.00010 0.28415 0.28405 -1.35062 D7 -3.08732 -0.00002 0.00001 0.02225 0.02243 -3.06488 D8 0.06792 0.00001 0.00001 0.02593 0.02608 0.09401 D9 0.00390 -0.00002 0.00001 -0.00270 -0.00271 0.00120 D10 -3.12404 0.00001 0.00001 0.00098 0.00094 -3.12310 D11 3.06768 -0.00001 -0.00001 -0.02429 -0.02412 3.04356 D12 -0.07341 0.00012 -0.00000 -0.02598 -0.02585 -0.09926 D13 -0.02243 -0.00000 -0.00001 0.00043 0.00040 -0.02203 D14 3.11966 0.00013 -0.00000 -0.00127 -0.00133 3.11833 D15 0.02572 0.00003 0.00000 0.00453 0.00457 0.03028 D16 -3.10559 -0.00001 0.00001 0.00507 0.00507 -3.10052 D17 -3.12954 -0.00001 -0.00000 0.00083 0.00089 -3.12865 D18 0.02234 -0.00004 0.00000 0.00137 0.00140 0.02373 D19 -0.04076 0.00001 -0.00001 -0.00433 -0.00437 -0.04512 D20 3.12987 0.00018 0.00002 -0.00472 -0.00472 3.12516 D21 3.09041 0.00004 -0.00002 -0.00487 -0.00487 3.08553 D22 -0.02215 0.00021 0.00001 -0.00525 -0.00522 -0.02737 D23 0.02239 -0.00003 0.00001 0.00195 0.00195 0.02434 D24 3.13486 -0.00019 -0.00002 0.00237 0.00233 3.13720 D25 -2.91846 -0.00028 -0.00000 -0.00708 -0.00709 -2.92555 D26 -0.79488 0.00026 0.00007 -0.00227 -0.00220 -0.79708 D27 0.25043 -0.00013 0.00003 -0.00746 -0.00743 0.24300 D28 2.37401 0.00041 0.00010 -0.00264 -0.00254 2.37147 D29 0.00924 0.00004 -0.00000 -0.00000 0.00003 0.00927 D30 -3.13286 -0.00010 -0.00001 0.00173 0.00179 -3.13107 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.533769 0.001800 NO RMS Displacement 0.117621 0.001200 NO Predicted change in Energy=-1.217528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000443 -0.052384 0.131808 2 6 0 0.008399 0.050370 1.610001 3 6 0 1.216510 0.215415 2.288180 4 6 0 1.209563 0.216531 3.676290 5 6 0 0.003473 0.016541 4.369945 6 6 0 -1.247389 -0.139712 3.744109 7 6 0 -1.183546 -0.108899 2.345901 8 1 0 -2.103622 -0.211879 1.770278 9 7 0 0.047469 0.005147 5.800227 10 1 0 -0.846800 -0.351502 6.129443 11 1 0 0.808867 -0.555734 6.170985 12 1 0 2.141101 0.383137 4.215679 13 1 0 2.139762 0.356257 1.739400 14 9 0 1.110972 0.474068 -0.464532 15 9 0 -1.064389 0.569752 -0.455833 16 9 0 -0.062306 -1.346777 -0.341631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481786 0.000000 3 C 2.490508 1.395242 0.000000 4 C 3.754967 2.395820 1.388128 0.000000 5 C 4.238699 2.760156 2.417593 1.405633 0.000000 6 C 3.822462 2.483456 2.883859 2.483570 1.407388 7 C 2.511003 1.409840 2.422557 2.757320 2.349789 8 H 2.670840 2.134267 3.387341 3.846246 3.354146 9 N 5.668913 4.190652 3.707471 2.430278 1.431003 10 H 6.064438 4.617166 4.397038 3.251038 1.988530 11 H 6.113919 4.670192 3.979575 2.642055 2.054240 12 H 4.631834 3.383594 2.144353 1.089248 2.174314 13 H 2.707732 2.157086 1.083231 2.153216 3.405716 14 F 1.366754 2.387232 2.766851 4.149994 4.980768 15 F 1.365415 2.385016 3.585759 4.729700 4.973380 16 F 1.379647 2.401226 3.315376 4.495027 4.905294 6 7 8 9 10 6 C 0.000000 7 C 1.400004 0.000000 8 H 2.152755 1.090177 0.000000 9 N 2.434186 3.668893 4.573268 0.000000 10 H 2.427991 3.806237 4.538878 1.017497 0.000000 11 H 3.207957 4.335971 5.288389 1.015764 1.668733 12 H 3.460868 3.845965 4.934744 2.652727 3.623498 13 H 3.967069 3.410072 4.281359 4.581624 5.356580 14 F 4.863255 3.674670 3.974735 6.371666 6.927838 15 F 4.263372 2.885217 2.578085 6.379129 6.652962 16 F 4.422069 3.164230 3.148829 6.289846 6.593997 11 12 13 14 15 11 H 0.000000 12 H 2.545496 0.000000 13 H 4.716138 2.476425 0.000000 14 F 6.721745 4.793100 2.435077 0.000000 15 F 6.977860 5.668599 3.889886 2.177482 0.000000 16 F 6.618071 5.349456 3.475646 2.169600 2.165710 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822554 0.002466 0.008897 2 6 0 -0.343366 0.004752 -0.078778 3 6 0 0.355372 -1.202892 -0.070969 4 6 0 1.743132 -1.172601 -0.060914 5 6 0 2.415627 0.061105 -0.021862 6 6 0 1.768652 1.310778 -0.043776 7 6 0 0.372033 1.219598 -0.077758 8 1 0 -0.218987 2.135208 -0.106721 9 7 0 3.846211 0.043365 0.007925 10 1 0 4.157486 0.983458 0.241660 11 1 0 4.222646 -0.627790 0.670966 12 1 0 2.298801 -2.108879 -0.093723 13 1 0 -0.177342 -2.145912 -0.088885 14 9 0 -2.395652 -1.180453 -0.365642 15 9 0 -2.419887 0.961228 -0.758128 16 9 0 -2.311067 0.232683 1.278457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8421019 0.6304130 0.5685708 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.2659502988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.29D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998183 0.060241 -0.000533 -0.001028 Ang= 6.91 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228700437 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000534297 -0.000073403 -0.000599111 2 6 0.002220936 -0.001897477 -0.000709345 3 6 -0.001152764 0.000336044 -0.001292177 4 6 -0.001652154 0.000253816 0.001740441 5 6 0.003104188 0.000075538 0.001617419 6 6 -0.001024510 0.000095781 -0.000888045 7 6 -0.001155063 0.000555695 0.001524401 8 1 0.000010712 -0.000368128 -0.000198239 9 7 -0.000944442 -0.001400772 -0.001415524 10 1 0.001007409 0.000567235 -0.000603073 11 1 -0.000525869 0.000949003 -0.000317526 12 1 0.000180837 -0.000220806 -0.000091509 13 1 0.000256245 -0.000248563 0.000306243 14 9 -0.000344376 0.000262974 -0.000207349 15 9 0.000664357 -0.000166528 0.000210734 16 9 -0.000111208 0.001279591 0.000922659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104188 RMS 0.001002704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349962 RMS 0.000578457 Search for a local minimum. Step number 19 out of a maximum of 81 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 17 18 19 DE= -7.96D-05 DEPred=-1.22D-04 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-01 DXNew= 1.2083D-01 1.9556D+00 Trust test= 6.54D-01 RLast= 6.52D-01 DXMaxT set to 1.21D-01 ITU= 1 0 -1 -1 -1 1 -1 1 0 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00036 0.00343 0.01137 0.01503 0.01688 Eigenvalues --- 0.01725 0.01766 0.01772 0.01813 0.02013 Eigenvalues --- 0.03342 0.09541 0.11421 0.15133 0.15791 Eigenvalues --- 0.15926 0.16051 0.16452 0.19052 0.22063 Eigenvalues --- 0.23114 0.23845 0.24703 0.24941 0.25197 Eigenvalues --- 0.27775 0.30913 0.31762 0.33130 0.34418 Eigenvalues --- 0.34823 0.34937 0.35536 0.37028 0.37191 Eigenvalues --- 0.38198 0.39333 0.40913 0.41509 0.44739 Eigenvalues --- 0.47779 0.56018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 RFO step: Lambda=-2.59251582D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95605 0.04395 Iteration 1 RMS(Cart)= 0.03709737 RMS(Int)= 0.00176495 Iteration 2 RMS(Cart)= 0.00158991 RMS(Int)= 0.00048845 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00048844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80017 -0.00041 0.00001 0.00487 0.00488 2.80505 R2 2.58279 -0.00009 0.00030 0.00341 0.00371 2.58650 R3 2.58026 -0.00068 -0.00029 -0.00435 -0.00464 2.57562 R4 2.60716 -0.00151 -0.00004 -0.00270 -0.00274 2.60442 R5 2.63662 -0.00073 0.00004 -0.00449 -0.00445 2.63218 R6 2.66421 0.00116 -0.00008 0.00710 0.00702 2.67123 R7 2.62318 0.00085 -0.00007 0.00275 0.00268 2.62586 R8 2.04701 0.00003 0.00005 0.00118 0.00123 2.04824 R9 2.65626 -0.00176 0.00005 -0.00147 -0.00142 2.65484 R10 2.05838 0.00008 -0.00000 0.00032 0.00032 2.05870 R11 2.65958 0.00100 -0.00009 0.00337 0.00328 2.66285 R12 2.70420 -0.00235 -0.00004 -0.01781 -0.01785 2.68635 R13 2.64562 -0.00081 0.00008 -0.00238 -0.00231 2.64332 R14 2.06014 0.00013 -0.00007 -0.00271 -0.00278 2.05736 R15 1.92279 -0.00128 -0.00002 -0.00770 -0.00772 1.91507 R16 1.91952 -0.00103 -0.00002 -0.00731 -0.00733 1.91219 A1 1.98635 0.00057 -0.00008 0.00221 0.00213 1.98848 A2 1.98492 0.00007 0.00011 0.00369 0.00380 1.98872 A3 1.99068 -0.00077 -0.00009 0.00005 -0.00004 1.99064 A4 1.84456 -0.00047 -0.00007 -0.00332 -0.00339 1.84116 A5 1.82153 0.00036 -0.00021 -0.00188 -0.00209 1.81944 A6 1.81817 0.00025 0.00035 -0.00166 -0.00131 1.81686 A7 2.09238 0.00075 -0.00056 -0.00277 -0.00347 2.08891 A8 2.10346 -0.00050 0.00060 0.00698 0.00745 2.11091 A9 2.08484 -0.00022 0.00002 -0.00244 -0.00248 2.08237 A10 2.07353 0.00010 0.00002 0.00271 0.00278 2.07630 A11 2.10265 0.00034 0.00004 0.00069 0.00071 2.10336 A12 2.10688 -0.00044 -0.00006 -0.00340 -0.00348 2.10340 A13 2.09169 0.00004 -0.00003 0.00077 0.00077 2.09246 A14 2.08407 -0.00017 -0.00001 -0.00239 -0.00242 2.08165 A15 2.10738 0.00014 0.00004 0.00166 0.00168 2.10906 A16 2.16393 0.00022 0.00000 -0.00306 -0.00313 2.16080 A17 2.05781 0.00052 -0.00005 0.00462 0.00445 2.06226 A18 2.06110 -0.00074 0.00004 -0.00220 -0.00228 2.05883 A19 1.98355 -0.00011 0.00004 0.00269 0.00279 1.98634 A20 2.16801 -0.00002 -0.00006 -0.00063 -0.00069 2.16733 A21 2.03599 -0.00014 0.00005 0.00043 0.00042 2.03641 A22 2.07918 0.00016 0.00000 0.00022 0.00016 2.07934 A23 1.87461 -0.00024 -0.00009 0.03913 0.03732 1.91193 A24 1.97389 0.00027 -0.00007 0.03670 0.03502 2.00891 A25 1.92533 0.00026 -0.00009 0.03728 0.03448 1.95981 D1 -0.37283 0.00003 -0.01097 0.01740 0.00645 -0.36637 D2 2.84509 -0.00036 -0.01207 -0.00950 -0.02159 2.82351 D3 -2.48666 0.00016 -0.01090 0.01725 0.00638 -2.48028 D4 0.73127 -0.00023 -0.01200 -0.00964 -0.02167 0.70960 D5 1.71464 0.00036 -0.01138 0.01662 0.00526 1.71990 D6 -1.35062 -0.00003 -0.01248 -0.01028 -0.02278 -1.37341 D7 -3.06488 -0.00042 -0.00099 -0.02570 -0.02660 -3.09148 D8 0.09401 -0.00043 -0.00115 -0.02618 -0.02725 0.06676 D9 0.00120 -0.00004 0.00012 0.00132 0.00142 0.00262 D10 -3.12310 -0.00005 -0.00004 0.00084 0.00077 -3.12233 D11 3.04356 0.00044 0.00106 0.02470 0.02581 3.06937 D12 -0.09926 0.00053 0.00114 0.04151 0.04269 -0.05657 D13 -0.02203 -0.00000 -0.00002 -0.00207 -0.00209 -0.02412 D14 3.11833 0.00010 0.00006 0.01474 0.01479 3.13313 D15 0.03028 0.00005 -0.00020 -0.00130 -0.00148 0.02880 D16 -3.10052 -0.00006 -0.00022 -0.00638 -0.00658 -3.10710 D17 -3.12865 0.00007 -0.00004 -0.00077 -0.00079 -3.12944 D18 0.02373 -0.00004 -0.00006 -0.00585 -0.00589 0.01784 D19 -0.04512 -0.00001 0.00019 0.00216 0.00236 -0.04277 D20 3.12516 0.00013 0.00021 0.02946 0.02967 -3.12836 D21 3.08553 0.00010 0.00021 0.00729 0.00751 3.09305 D22 -0.02737 0.00024 0.00023 0.03458 0.03483 0.00746 D23 0.02434 -0.00003 -0.00009 -0.00263 -0.00275 0.02159 D24 3.13720 -0.00016 -0.00010 -0.02987 -0.02991 3.10729 D25 -2.92555 -0.00010 0.00031 0.00014 -0.00055 -2.92610 D26 -0.79708 0.00023 0.00010 0.09772 0.09880 -0.69828 D27 0.24300 0.00003 0.00033 0.02582 0.02517 0.26817 D28 2.37147 0.00036 0.00011 0.12340 0.12452 2.49599 D29 0.00927 0.00005 -0.00000 0.00259 0.00261 0.01188 D30 -3.13107 -0.00005 -0.00008 -0.01461 -0.01465 3.13746 Item Value Threshold Converged? Maximum Force 0.002350 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.205641 0.001800 NO RMS Displacement 0.037108 0.001200 NO Predicted change in Energy=-1.340427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001073 -0.034581 0.123419 2 6 0 0.005876 0.029553 1.606394 3 6 0 1.211248 0.188412 2.286087 4 6 0 1.205583 0.186109 3.675618 5 6 0 0.000369 -0.009650 4.370474 6 6 0 -1.251517 -0.160931 3.741569 7 6 0 -1.189496 -0.126313 2.344590 8 1 0 -2.107490 -0.239058 1.770260 9 7 0 0.034253 0.011220 5.791473 10 1 0 -0.843400 -0.339935 6.156737 11 1 0 0.834293 -0.446913 6.208563 12 1 0 2.140646 0.342390 4.212333 13 1 0 2.136985 0.327290 1.739718 14 9 0 1.112698 0.511189 -0.459516 15 9 0 -1.059906 0.596618 -0.454136 16 9 0 -0.053596 -1.315067 -0.383333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484369 0.000000 3 C 2.488249 1.392889 0.000000 4 C 3.757348 2.396975 1.389544 0.000000 5 C 4.247128 2.764363 2.418703 1.404880 0.000000 6 C 3.830921 2.485215 2.881957 2.482362 1.409121 7 C 2.521800 1.413557 2.421992 2.757833 2.352358 8 H 2.683270 2.136661 3.385680 3.845465 3.355116 9 N 5.668336 4.185215 3.701951 2.424756 1.421556 10 H 6.099779 4.643642 4.413917 3.260522 2.002941 11 H 6.155750 4.700346 3.991435 2.637117 2.065237 12 H 4.630237 3.383197 2.144275 1.089417 2.174794 13 H 2.702868 2.155933 1.083880 2.152939 3.405809 14 F 1.368717 2.392700 2.766267 4.148932 4.983708 15 F 1.362959 2.388145 3.582400 4.728194 4.976806 16 F 1.378199 2.402198 3.314526 4.507121 4.930082 6 7 8 9 10 6 C 0.000000 7 C 1.398783 0.000000 8 H 2.150547 1.088706 0.000000 9 N 2.425891 3.660256 4.562878 0.000000 10 H 2.455940 3.833782 4.566102 1.013412 0.000000 11 H 3.243216 4.373648 5.328774 1.011887 1.681899 12 H 3.461462 3.846815 4.934416 2.653346 3.626403 13 H 3.965818 3.411319 4.282202 4.575816 5.370097 14 F 4.867276 3.683682 3.988030 6.363008 6.951657 15 F 4.267849 2.893491 2.596868 6.367692 6.680393 16 F 4.447681 3.185117 3.164528 6.316248 6.659369 11 12 13 14 15 11 H 0.000000 12 H 2.512865 0.000000 13 H 4.718789 2.472663 0.000000 14 F 6.742311 4.786580 2.433026 0.000000 15 F 7.004892 5.664282 3.886598 2.174289 0.000000 16 F 6.707842 5.355559 3.464583 2.168239 2.161530 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825518 0.003275 0.003802 2 6 0 -0.342304 0.010666 -0.054290 3 6 0 0.354298 -1.195505 -0.048242 4 6 0 1.743598 -1.170162 -0.042200 5 6 0 2.421217 0.059999 -0.007190 6 6 0 1.774812 1.311956 -0.026805 7 6 0 0.378985 1.226344 -0.057357 8 1 0 -0.208176 2.143053 -0.070312 9 7 0 3.842630 0.043491 -0.018718 10 1 0 4.194295 0.965240 0.213043 11 1 0 4.268079 -0.682186 0.543688 12 1 0 2.293599 -2.110132 -0.070226 13 1 0 -0.178887 -2.139044 -0.063792 14 9 0 -2.390701 -1.179390 -0.390228 15 9 0 -2.414033 0.962135 -0.765546 16 9 0 -2.339471 0.221610 1.263808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8513332 0.6287649 0.5670105 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.1020024572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.29D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001950 0.000850 0.000191 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228650304 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000314017 -0.000481449 0.000337408 2 6 0.000426826 0.000194394 -0.001697665 3 6 0.000413067 0.000316943 -0.000046585 4 6 -0.000888186 -0.000967418 0.000725406 5 6 0.001954665 0.002172624 0.000461927 6 6 -0.001616770 -0.000518815 -0.000929494 7 6 0.001511625 -0.001235757 0.000869513 8 1 -0.000860527 0.000310255 -0.000746785 9 7 0.000097540 0.002079870 -0.000228661 10 1 -0.000416805 -0.001050371 -0.000890708 11 1 0.000337623 -0.001115903 -0.000194292 12 1 0.000216705 -0.000061989 -0.000044347 13 1 -0.000156225 -0.000150076 0.000432687 14 9 -0.000446902 0.000014838 0.000778015 15 9 -0.000827829 0.000709655 0.000461959 16 9 -0.000058824 -0.000216802 0.000711620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172624 RMS 0.000859275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002284601 RMS 0.000734033 Search for a local minimum. Step number 20 out of a maximum of 81 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 17 19 20 DE= 5.01D-05 DEPred=-1.34D-04 R=-3.74D-01 Trust test=-3.74D-01 RLast= 1.99D-01 DXMaxT set to 6.04D-02 ITU= -1 1 0 -1 -1 -1 1 -1 1 0 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00032 0.00536 0.01227 0.01583 0.01706 Eigenvalues --- 0.01738 0.01767 0.01772 0.01847 0.02843 Eigenvalues --- 0.03481 0.09492 0.11367 0.15499 0.15923 Eigenvalues --- 0.15932 0.16042 0.16997 0.19427 0.22231 Eigenvalues --- 0.23052 0.23723 0.24562 0.24875 0.25233 Eigenvalues --- 0.27987 0.31316 0.31713 0.33127 0.34407 Eigenvalues --- 0.34824 0.34925 0.36733 0.36938 0.37183 Eigenvalues --- 0.38489 0.39444 0.41028 0.41827 0.44642 Eigenvalues --- 0.47777 0.53423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 RFO step: Lambda=-2.68488744D-04. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43407 0.39939 0.16654 Iteration 1 RMS(Cart)= 0.01766388 RMS(Int)= 0.00046381 Iteration 2 RMS(Cart)= 0.00044044 RMS(Int)= 0.00010829 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80505 -0.00228 -0.00272 -0.00157 -0.00429 2.80076 R2 2.58650 -0.00069 -0.00096 -0.00142 -0.00238 2.58412 R3 2.57562 0.00078 0.00153 0.00184 0.00337 2.57899 R4 2.60442 -0.00006 0.00139 -0.00181 -0.00042 2.60400 R5 2.63218 0.00041 0.00265 -0.00136 0.00128 2.63346 R6 2.67123 -0.00075 -0.00428 0.00208 -0.00221 2.66903 R7 2.62586 -0.00002 -0.00177 0.00174 -0.00004 2.62582 R8 2.04824 -0.00037 -0.00050 -0.00044 -0.00094 2.04730 R9 2.65484 -0.00106 0.00099 -0.00302 -0.00203 2.65281 R10 2.05870 0.00016 -0.00018 0.00026 0.00008 2.05878 R11 2.66285 0.00121 -0.00221 0.00366 0.00146 2.66431 R12 2.68635 -0.00131 0.00995 -0.00183 0.00812 2.69447 R13 2.64332 -0.00107 0.00159 -0.00228 -0.00069 2.64262 R14 2.05736 0.00109 0.00131 0.00131 0.00262 2.05998 R15 1.91507 0.00040 0.00428 -0.00003 0.00425 1.91932 R16 1.91219 0.00069 0.00408 0.00009 0.00418 1.91636 A1 1.98848 -0.00043 -0.00151 0.00118 -0.00033 1.98815 A2 1.98872 -0.00119 -0.00174 -0.00098 -0.00272 1.98600 A3 1.99064 -0.00079 -0.00033 -0.00091 -0.00124 1.98940 A4 1.84116 0.00078 0.00166 -0.00120 0.00046 1.84162 A5 1.81944 0.00092 0.00038 0.00248 0.00286 1.82230 A6 1.81686 0.00108 0.00208 -0.00046 0.00162 1.81848 A7 2.08891 0.00166 -0.00016 0.00668 0.00658 2.09549 A8 2.11091 -0.00201 -0.00195 -0.00581 -0.00770 2.10321 A9 2.08237 0.00035 0.00149 -0.00053 0.00098 2.08334 A10 2.07630 -0.00035 -0.00149 -0.00012 -0.00162 2.07468 A11 2.10336 0.00047 -0.00025 0.00144 0.00119 2.10455 A12 2.10340 -0.00012 0.00174 -0.00128 0.00047 2.10387 A13 2.09246 -0.00023 -0.00053 0.00056 0.00002 2.09249 A14 2.08165 -0.00003 0.00132 -0.00105 0.00027 2.08192 A15 2.10906 0.00026 -0.00080 0.00050 -0.00030 2.10876 A16 2.16080 0.00054 0.00179 0.00019 0.00198 2.16278 A17 2.06226 0.00046 -0.00269 0.00312 0.00043 2.06269 A18 2.05883 -0.00096 0.00145 -0.00310 -0.00165 2.05718 A19 1.98634 -0.00057 -0.00142 -0.00102 -0.00245 1.98389 A20 2.16733 0.00027 0.00017 0.00111 0.00127 2.16860 A21 2.03641 -0.00035 -0.00004 -0.00162 -0.00164 2.03478 A22 2.07934 0.00008 -0.00008 0.00052 0.00046 2.07980 A23 1.91193 -0.00188 -0.02146 -0.00263 -0.02373 1.88820 A24 2.00891 -0.00080 -0.02009 -0.00029 -0.02005 1.98886 A25 1.95981 0.00041 -0.01984 0.00059 -0.01865 1.94116 D1 -0.36637 -0.00017 -0.04523 0.05488 0.00964 -0.35673 D2 2.82351 -0.00017 -0.03352 0.04660 0.01308 2.83659 D3 -2.48028 0.00006 -0.04492 0.05634 0.01141 -2.46887 D4 0.70960 0.00005 -0.03321 0.04806 0.01486 0.72445 D5 1.71990 0.00013 -0.04612 0.05839 0.01226 1.73216 D6 -1.37341 0.00012 -0.03441 0.05011 0.01571 -1.35770 D7 -3.09148 -0.00007 0.01132 -0.00890 0.00240 -3.08908 D8 0.06676 -0.00016 0.01108 -0.01169 -0.00064 0.06612 D9 0.00262 -0.00013 -0.00035 -0.00091 -0.00125 0.00137 D10 -3.12233 -0.00022 -0.00059 -0.00370 -0.00428 -3.12661 D11 3.06937 0.00034 -0.01059 0.01079 0.00019 3.06956 D12 -0.05657 -0.00016 -0.01985 0.00976 -0.01010 -0.06667 D13 -0.02412 0.00030 0.00111 0.00234 0.00345 -0.02066 D14 3.13313 -0.00020 -0.00815 0.00131 -0.00684 3.12629 D15 0.02880 -0.00020 0.00008 -0.00284 -0.00277 0.02603 D16 -3.10710 -0.00016 0.00288 -0.00387 -0.00100 -3.10810 D17 -3.12944 -0.00010 0.00030 -0.00002 0.00027 -3.12917 D18 0.01784 -0.00007 0.00310 -0.00105 0.00204 0.01988 D19 -0.04277 0.00038 -0.00061 0.00564 0.00504 -0.03773 D20 -3.12836 -0.00038 -0.01601 0.00121 -0.01483 3.14000 D21 3.09305 0.00035 -0.00344 0.00668 0.00324 3.09629 D22 0.00746 -0.00041 -0.01884 0.00224 -0.01662 -0.00917 D23 0.02159 -0.00021 0.00123 -0.00412 -0.00288 0.01871 D24 3.10729 0.00059 0.01654 0.00049 0.01699 3.12427 D25 -2.92610 0.00127 0.00149 0.00703 0.00875 -2.91735 D26 -0.69828 -0.00045 -0.05555 0.00532 -0.05046 -0.74874 D27 0.26817 0.00050 -0.01301 0.00276 -0.01001 0.25816 D28 2.49599 -0.00121 -0.07005 0.00106 -0.06922 2.42677 D29 0.01188 -0.00012 -0.00148 0.00013 -0.00136 0.01052 D30 3.13746 0.00039 0.00799 0.00117 0.00916 -3.13657 Item Value Threshold Converged? Maximum Force 0.002285 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.092695 0.001800 NO RMS Displacement 0.017747 0.001200 NO Predicted change in Energy=-1.350422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001653 -0.041498 0.128053 2 6 0 0.011966 0.032689 1.608230 3 6 0 1.217151 0.199255 2.287801 4 6 0 1.209008 0.202256 3.677299 5 6 0 0.003743 0.007767 4.370249 6 6 0 -1.247913 -0.153693 3.741691 7 6 0 -1.182418 -0.126510 2.345074 8 1 0 -2.100390 -0.238576 1.767949 9 7 0 0.037640 0.015714 5.795676 10 1 0 -0.848778 -0.344990 6.135854 11 1 0 0.818450 -0.495966 6.191795 12 1 0 2.142525 0.363422 4.215346 13 1 0 2.143042 0.336875 1.742362 14 9 0 1.109615 0.491977 -0.463920 15 9 0 -1.062862 0.596876 -0.445393 16 9 0 -0.071504 -1.325266 -0.367816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482097 0.000000 3 C 2.491577 1.393568 0.000000 4 C 3.757959 2.396395 1.389525 0.000000 5 C 4.242486 2.762145 2.417771 1.403806 0.000000 6 C 3.824151 2.484692 2.883559 2.483407 1.409893 7 C 2.513287 1.412387 2.422258 2.757142 2.350818 8 H 2.670730 2.135684 3.386447 3.846046 3.355596 9 N 5.668047 4.187559 3.705417 2.427843 1.425851 10 H 6.074816 4.624165 4.401338 3.252454 1.992132 11 H 6.135803 4.683905 3.985406 2.638701 2.058039 12 H 4.633295 3.383152 2.144457 1.089460 2.173678 13 H 2.710881 2.156850 1.083382 2.152793 3.404512 14 F 1.367459 2.389473 2.769335 4.152530 4.982630 15 F 1.364744 2.385566 3.581467 4.723738 4.967404 16 F 1.377978 2.399118 3.322213 4.509544 4.922591 6 7 8 9 10 6 C 0.000000 7 C 1.398416 0.000000 8 H 2.151646 1.090094 0.000000 9 N 2.429032 3.662707 4.567101 0.000000 10 H 2.434731 3.811700 4.544936 1.015660 0.000000 11 H 3.223355 4.351693 5.306250 1.014096 1.674985 12 H 3.462200 3.846193 4.935026 2.654974 3.624651 13 H 3.966932 3.411256 4.282349 4.578778 5.358982 14 F 4.864360 3.677824 3.977321 6.368555 6.934899 15 F 4.257848 2.885184 2.583279 6.363944 6.651748 16 F 4.432220 3.167162 3.139868 6.308627 6.622901 11 12 13 14 15 11 H 0.000000 12 H 2.529441 0.000000 13 H 4.716526 2.473126 0.000000 14 F 6.734935 4.793637 2.441252 0.000000 15 F 6.984690 5.661404 3.889947 2.175087 0.000000 16 F 6.671451 5.362739 3.481348 2.169481 2.164125 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823888 0.002405 0.006112 2 6 0 -0.343136 0.002806 -0.057014 3 6 0 0.356120 -1.202620 -0.052504 4 6 0 1.745310 -1.172366 -0.048630 5 6 0 2.418150 0.059298 -0.017627 6 6 0 1.769227 1.310878 -0.033288 7 6 0 0.374036 1.219563 -0.059219 8 1 0 -0.217956 2.134719 -0.077660 9 7 0 3.843946 0.047821 -0.012670 10 1 0 4.167637 0.980783 0.224758 11 1 0 4.247924 -0.648796 0.603706 12 1 0 2.298858 -2.110294 -0.076910 13 1 0 -0.173960 -2.147385 -0.064721 14 9 0 -2.394523 -1.181064 -0.372994 15 9 0 -2.408460 0.956448 -0.775299 16 9 0 -2.330911 0.239777 1.265241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8472377 0.6298420 0.5679813 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.2717112998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.26D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.003012 -0.000137 -0.000118 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228805753 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000004328 -0.000042417 -0.000267719 2 6 0.000620153 -0.000245027 -0.000447785 3 6 -0.000351131 0.000111113 -0.000540686 4 6 -0.000629696 -0.000166926 0.000744674 5 6 0.001105795 0.000336842 0.000786644 6 6 -0.000513701 -0.000064936 -0.000375820 7 6 -0.000024393 -0.000164196 0.000498845 8 1 -0.000139856 -0.000027816 -0.000197261 9 7 -0.000189014 0.000215645 -0.000518792 10 1 0.000377004 -0.000116830 -0.000533344 11 1 -0.000234957 0.000026387 -0.000232732 12 1 0.000110474 -0.000076419 -0.000067925 13 1 0.000079053 -0.000056102 0.000171365 14 9 -0.000146396 -0.000022828 0.000279378 15 9 0.000019591 0.000020517 0.000317203 16 9 -0.000087254 0.000272993 0.000383953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105795 RMS 0.000359967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284755 RMS 0.000290728 Search for a local minimum. Step number 21 out of a maximum of 81 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 17 19 20 21 DE= -1.55D-04 DEPred=-1.35D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.0160D-01 3.1829D-01 Trust test= 1.15D+00 RLast= 1.06D-01 DXMaxT set to 1.02D-01 ITU= 1 -1 1 0 -1 -1 -1 1 -1 1 0 1 1 1 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00035 0.00543 0.01197 0.01530 0.01705 Eigenvalues --- 0.01737 0.01767 0.01772 0.01858 0.02726 Eigenvalues --- 0.03473 0.09519 0.11279 0.15142 0.15531 Eigenvalues --- 0.15940 0.16050 0.16486 0.18845 0.21993 Eigenvalues --- 0.23097 0.23684 0.24701 0.25120 0.25250 Eigenvalues --- 0.28053 0.31293 0.31634 0.33119 0.34189 Eigenvalues --- 0.34555 0.34863 0.34935 0.36917 0.37192 Eigenvalues --- 0.37424 0.39268 0.40936 0.42046 0.44027 Eigenvalues --- 0.47405 0.48745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 RFO step: Lambda=-6.78351125D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.89523 -0.38916 -0.71561 Iteration 1 RMS(Cart)= 0.08862223 RMS(Int)= 0.01054881 Iteration 2 RMS(Cart)= 0.01459428 RMS(Int)= 0.00032376 Iteration 3 RMS(Cart)= 0.00019968 RMS(Int)= 0.00027522 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00027522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80076 -0.00072 -0.00337 0.00182 -0.00155 2.79921 R2 2.58412 -0.00025 -0.00556 0.00027 -0.00529 2.57883 R3 2.57899 -0.00014 0.00632 -0.00001 0.00631 2.58530 R4 2.60400 -0.00039 -0.00318 -0.00172 -0.00491 2.59910 R5 2.63346 -0.00026 -0.00293 -0.00111 -0.00403 2.62943 R6 2.66903 0.00009 0.00467 -0.00172 0.00295 2.67198 R7 2.62582 0.00023 0.00400 -0.00033 0.00366 2.62948 R8 2.04730 -0.00003 -0.00135 0.00038 -0.00097 2.04633 R9 2.65281 -0.00073 -0.00641 0.00180 -0.00461 2.64820 R10 2.05878 0.00005 0.00052 -0.00033 0.00020 2.05898 R11 2.66431 0.00045 0.00805 -0.00328 0.00477 2.66908 R12 2.69447 -0.00128 -0.00283 0.00001 -0.00283 2.69164 R13 2.64262 -0.00043 -0.00516 0.00142 -0.00374 2.63889 R14 2.05998 0.00023 0.00330 -0.00110 0.00220 2.06218 R15 1.91932 -0.00047 0.00036 -0.00109 -0.00073 1.91859 R16 1.91636 -0.00029 0.00053 -0.00088 -0.00034 1.91602 A1 1.98815 -0.00013 0.00300 -0.00022 0.00277 1.99092 A2 1.98600 -0.00039 -0.00302 -0.00096 -0.00399 1.98200 A3 1.98940 -0.00030 -0.00100 -0.00079 -0.00182 1.98758 A4 1.84162 0.00029 -0.00170 0.00096 -0.00074 1.84089 A5 1.82230 0.00035 0.00686 0.00122 0.00806 1.83036 A6 1.81848 0.00031 -0.00397 0.00008 -0.00392 1.81456 A7 2.09549 0.00038 0.01846 -0.00265 0.01575 2.11123 A8 2.10321 -0.00048 -0.01692 0.00096 -0.01604 2.08717 A9 2.08334 0.00011 -0.00116 0.00200 0.00080 2.08415 A10 2.07468 -0.00006 -0.00054 -0.00065 -0.00117 2.07351 A11 2.10455 0.00022 0.00253 -0.00011 0.00241 2.10696 A12 2.10387 -0.00016 -0.00194 0.00074 -0.00121 2.10266 A13 2.09249 -0.00008 0.00132 -0.00084 0.00048 2.09297 A14 2.08192 -0.00007 -0.00192 0.00001 -0.00192 2.08000 A15 2.10876 0.00015 0.00062 0.00084 0.00145 2.11021 A16 2.16278 0.00021 0.00044 0.00047 0.00086 2.16364 A17 2.06269 0.00018 0.00653 -0.00307 0.00339 2.06608 A18 2.05718 -0.00039 -0.00650 0.00244 -0.00413 2.05305 A19 1.98389 -0.00016 -0.00248 0.00069 -0.00177 1.98211 A20 2.16860 -0.00002 0.00272 -0.00180 0.00092 2.16952 A21 2.03478 -0.00009 -0.00368 0.00167 -0.00204 2.03273 A22 2.07980 0.00010 0.00103 0.00011 0.00112 2.08092 A23 1.88820 -0.00068 -0.00478 -0.00324 -0.00891 1.87930 A24 1.98886 -0.00017 -0.00025 -0.00449 -0.00555 1.98331 A25 1.94116 0.00015 0.00220 -0.00521 -0.00456 1.93661 D1 -0.35673 0.00002 0.20506 0.02383 0.22889 -0.12784 D2 2.83659 -0.00005 0.19886 0.01684 0.21570 3.05229 D3 -2.46887 0.00004 0.20737 0.02347 0.23085 -2.23802 D4 0.72445 -0.00003 0.20117 0.01648 0.21766 0.94211 D5 1.73216 0.00015 0.21571 0.02469 0.24040 1.97256 D6 -1.35770 0.00007 0.20951 0.01771 0.22721 -1.13049 D7 -3.08908 -0.00010 -0.00854 -0.00550 -0.01414 -3.10322 D8 0.06612 -0.00011 -0.01271 -0.00422 -0.01702 0.04910 D9 0.00137 -0.00004 -0.00286 0.00138 -0.00147 -0.00011 D10 -3.12661 -0.00005 -0.00704 0.00266 -0.00436 -3.13097 D11 3.06956 0.00015 0.01163 0.00347 0.01500 3.08456 D12 -0.06667 0.00008 0.00847 0.00729 0.01567 -0.05100 D13 -0.02066 0.00007 0.00489 -0.00333 0.00156 -0.01910 D14 3.12629 -0.00000 0.00172 0.00049 0.00224 3.12853 D15 0.02603 -0.00003 -0.00391 0.00206 -0.00188 0.02416 D16 -3.10810 -0.00004 -0.00564 0.00206 -0.00357 -3.11168 D17 -3.12917 -0.00002 0.00030 0.00077 0.00103 -3.12814 D18 0.01988 -0.00003 -0.00143 0.00078 -0.00067 0.01921 D19 -0.03773 0.00008 0.00956 -0.00402 0.00555 -0.03217 D20 3.14000 -0.00002 -0.00025 0.00151 0.00127 3.14127 D21 3.09629 0.00010 0.01130 -0.00403 0.00727 3.10356 D22 -0.00917 -0.00000 0.00150 0.00150 0.00298 -0.00618 D23 0.01871 -0.00006 -0.00740 0.00215 -0.00524 0.01347 D24 3.12427 0.00005 0.00260 -0.00347 -0.00085 3.12343 D25 -2.91735 0.00034 0.01182 0.00810 0.01930 -2.89805 D26 -0.74874 -0.00010 0.00666 -0.00427 0.00298 -0.74576 D27 0.25816 0.00024 0.00247 0.01333 0.01520 0.27336 D28 2.42677 -0.00020 -0.00269 0.00095 -0.00112 2.42565 D29 0.01052 -0.00001 0.00018 0.00152 0.00168 0.01220 D30 -3.13657 0.00006 0.00341 -0.00238 0.00098 -3.13559 Item Value Threshold Converged? Maximum Force 0.001285 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.466283 0.001800 NO RMS Displacement 0.100724 0.001200 NO Predicted change in Energy=-2.607434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003664 -0.042076 0.129291 2 6 0 0.026277 0.021496 1.608902 3 6 0 1.218754 0.238899 2.292146 4 6 0 1.202854 0.244249 3.683508 5 6 0 0.004837 0.004116 4.369742 6 6 0 -1.237861 -0.214829 3.735169 7 6 0 -1.165259 -0.187536 2.340886 8 1 0 -2.074292 -0.340670 1.756887 9 7 0 0.026166 0.016854 5.793881 10 1 0 -0.842408 -0.396330 6.118900 11 1 0 0.826613 -0.460884 6.192719 12 1 0 2.127752 0.441843 4.224497 13 1 0 2.141850 0.411046 1.752826 14 9 0 1.180229 0.284148 -0.465918 15 9 0 -0.935974 0.785089 -0.434839 16 9 0 -0.318251 -1.285084 -0.368347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481279 0.000000 3 C 2.500239 1.391434 0.000000 4 C 3.764323 2.395401 1.391463 0.000000 5 C 4.240711 2.760978 2.417669 1.401365 0.000000 6 C 3.815160 2.484936 2.884985 2.484051 1.412415 7 C 2.502322 1.413949 2.422342 2.756272 2.349918 8 H 2.650609 2.136692 3.386230 3.846256 3.356883 9 N 5.664975 4.184982 3.705903 2.426927 1.424355 10 H 6.058416 4.611863 4.392715 3.244159 1.984373 11 H 6.134324 4.678099 3.982203 2.633421 2.052995 12 H 4.641964 3.381454 2.145097 1.089564 2.172435 13 H 2.728446 2.155948 1.082870 2.153386 3.403038 14 F 1.364661 2.388612 2.758705 4.149680 4.984333 15 F 1.368081 2.384508 3.518185 4.672032 4.957726 16 F 1.375382 2.394861 3.429742 4.590223 4.920966 6 7 8 9 10 6 C 0.000000 7 C 1.396439 0.000000 8 H 2.151524 1.091258 0.000000 9 N 2.426877 3.658476 4.564764 0.000000 10 H 2.423118 3.797529 4.532968 1.015273 0.000000 11 H 3.219029 4.344986 5.301539 1.013914 1.671899 12 H 3.463815 3.845522 4.935444 2.657113 3.621208 13 H 3.967852 3.411904 4.282633 4.578387 5.349790 14 F 4.872912 3.688082 3.990384 6.370902 6.921990 15 F 4.298831 2.950122 2.714179 6.349240 6.660031 16 F 4.339352 3.043349 2.914141 6.307671 6.568790 11 12 13 14 15 11 H 0.000000 12 H 2.526218 0.000000 13 H 4.711981 2.471903 0.000000 14 F 6.709514 4.787762 2.421496 0.000000 15 F 6.970201 5.586918 3.794573 2.174907 0.000000 16 F 6.711007 5.482647 3.664468 2.171969 2.161393 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823346 -0.003205 0.008108 2 6 0 -0.343031 -0.016151 -0.043714 3 6 0 0.362929 -1.215195 -0.041694 4 6 0 1.753787 -1.174295 -0.044759 5 6 0 2.416797 0.060068 -0.020444 6 6 0 1.758591 1.309706 -0.029759 7 6 0 0.366052 1.207135 -0.048671 8 1 0 -0.235163 2.117731 -0.062831 9 7 0 3.841143 0.063642 -0.023996 10 1 0 4.147698 0.998085 0.228230 11 1 0 4.250913 -0.630774 0.590737 12 1 0 2.312593 -2.109262 -0.071659 13 1 0 -0.158584 -2.164191 -0.047796 14 9 0 -2.395003 -1.237360 -0.103106 15 9 0 -2.398312 0.755300 -0.974608 16 9 0 -2.335144 0.519230 1.172925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8475548 0.6308202 0.5685957 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.5308750415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.13D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998677 0.051409 0.000312 -0.000654 Ang= 5.89 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228837094 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000219419 -0.000443426 0.000118745 2 6 -0.000628777 -0.001702483 -0.000073504 3 6 -0.000055778 0.000327348 0.000111668 4 6 0.000272242 0.000247978 -0.000383877 5 6 -0.000390974 0.000131946 -0.000087158 6 6 0.000148303 0.000160696 0.000092373 7 6 0.000015008 0.000352852 -0.000060971 8 1 0.000109174 -0.000189181 0.000119042 9 7 0.000061158 -0.000372169 -0.000116169 10 1 -0.000216328 0.000129553 0.000235614 11 1 0.000175600 0.000076829 0.000171510 12 1 0.000026374 -0.000089353 -0.000000160 13 1 0.000207208 -0.000137063 -0.000067322 14 9 0.000228898 0.000355161 -0.000145017 15 9 -0.000125921 0.000680025 -0.000542999 16 9 0.000393231 0.000471290 0.000628225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702483 RMS 0.000369357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956169 RMS 0.000281244 Search for a local minimum. Step number 22 out of a maximum of 81 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 19 20 21 22 DE= -3.13D-05 DEPred=-2.61D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 1.7088D-01 1.6750D+00 Trust test= 1.20D+00 RLast= 5.58D-01 DXMaxT set to 1.71D-01 ITU= 1 1 -1 1 0 -1 -1 -1 1 -1 1 0 1 1 1 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00036 0.00534 0.01010 0.01470 0.01706 Eigenvalues --- 0.01742 0.01767 0.01774 0.01855 0.02896 Eigenvalues --- 0.03439 0.09727 0.11348 0.15049 0.15477 Eigenvalues --- 0.15957 0.16050 0.16529 0.19858 0.22327 Eigenvalues --- 0.23239 0.23626 0.24677 0.25237 0.26229 Eigenvalues --- 0.28007 0.30310 0.31558 0.32269 0.34113 Eigenvalues --- 0.34625 0.34842 0.35322 0.36959 0.37210 Eigenvalues --- 0.37409 0.39461 0.40956 0.42068 0.44103 Eigenvalues --- 0.47156 0.48838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 RFO step: Lambda=-6.89510849D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68492 1.20505 -0.36025 -0.56987 0.04015 Iteration 1 RMS(Cart)= 0.03397754 RMS(Int)= 0.00090167 Iteration 2 RMS(Cart)= 0.00096686 RMS(Int)= 0.00010605 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00010605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79921 -0.00011 -0.00074 0.00082 0.00008 2.79929 R2 2.57883 0.00035 0.00179 0.00106 0.00285 2.58169 R3 2.58530 0.00072 -0.00171 -0.00022 -0.00193 2.58337 R4 2.59910 -0.00074 -0.00031 -0.00015 -0.00046 2.59864 R5 2.62943 0.00013 0.00009 0.00052 0.00062 2.63005 R6 2.67198 -0.00006 0.00075 -0.00127 -0.00050 2.67148 R7 2.62948 -0.00025 0.00017 -0.00088 -0.00071 2.62878 R8 2.04633 0.00019 0.00016 0.00042 0.00059 2.04691 R9 2.64820 0.00028 -0.00106 0.00164 0.00056 2.64876 R10 2.05898 0.00001 0.00018 -0.00015 0.00003 2.05901 R11 2.66908 -0.00009 0.00144 -0.00207 -0.00064 2.66843 R12 2.69164 0.00029 -0.00138 0.00118 -0.00020 2.69144 R13 2.63889 0.00015 -0.00059 0.00140 0.00081 2.63970 R14 2.06218 -0.00013 0.00011 -0.00087 -0.00076 2.06142 R15 1.91859 0.00021 -0.00010 0.00000 -0.00009 1.91849 R16 1.91602 0.00017 -0.00007 -0.00001 -0.00009 1.91593 A1 1.99092 -0.00014 -0.00011 -0.00143 -0.00154 1.98938 A2 1.98200 0.00059 0.00095 0.00119 0.00214 1.98414 A3 1.98758 -0.00063 -0.00063 -0.00000 -0.00064 1.98694 A4 1.84089 -0.00045 -0.00122 -0.00024 -0.00146 1.83942 A5 1.83036 0.00029 -0.00130 -0.00062 -0.00191 1.82845 A6 1.81456 0.00038 0.00231 0.00117 0.00348 1.81804 A7 2.11123 -0.00092 -0.00146 -0.00492 -0.00651 2.10472 A8 2.08717 0.00096 0.00269 0.00444 0.00700 2.09417 A9 2.08415 -0.00002 -0.00067 0.00056 -0.00017 2.08397 A10 2.07351 0.00010 0.00041 0.00012 0.00056 2.07407 A11 2.10696 -0.00002 0.00072 -0.00062 0.00008 2.10704 A12 2.10266 -0.00008 -0.00109 0.00049 -0.00063 2.10203 A13 2.09297 -0.00002 0.00025 -0.00045 -0.00020 2.09277 A14 2.08000 0.00000 -0.00045 0.00042 -0.00004 2.07996 A15 2.11021 0.00001 0.00020 0.00004 0.00024 2.11044 A16 2.16364 -0.00008 -0.00017 -0.00008 -0.00028 2.16336 A17 2.06608 -0.00005 0.00163 -0.00179 -0.00019 2.06589 A18 2.05305 0.00013 -0.00133 0.00180 0.00045 2.05350 A19 1.98211 0.00010 -0.00011 0.00076 0.00066 1.98277 A20 2.16952 -0.00007 0.00042 -0.00096 -0.00052 2.16901 A21 2.03273 0.00010 -0.00054 0.00112 0.00056 2.03329 A22 2.08092 -0.00003 0.00014 -0.00017 -0.00005 2.08087 A23 1.87930 0.00033 0.00138 0.00136 0.00241 1.88171 A24 1.98331 0.00021 0.00239 0.00013 0.00221 1.98552 A25 1.93661 -0.00003 0.00303 -0.00049 0.00196 1.93856 D1 -0.12784 0.00008 -0.07014 0.00200 -0.06814 -0.19598 D2 3.05229 -0.00019 -0.07878 -0.00055 -0.07934 2.97295 D3 -2.23802 0.00034 -0.06916 0.00250 -0.06665 -2.30467 D4 0.94211 0.00007 -0.07780 -0.00005 -0.07785 0.86426 D5 1.97256 -0.00014 -0.07245 0.00007 -0.07237 1.90019 D6 -1.13049 -0.00041 -0.08109 -0.00248 -0.08358 -1.21407 D7 -3.10322 -0.00028 -0.00840 -0.00172 -0.01017 -3.11340 D8 0.04910 -0.00031 -0.01069 -0.00076 -0.01150 0.03760 D9 -0.00011 0.00000 0.00022 0.00091 0.00112 0.00102 D10 -3.13097 -0.00002 -0.00207 0.00186 -0.00020 -3.13117 D11 3.08456 0.00028 0.01008 0.00134 0.01135 3.09591 D12 -0.05100 0.00029 0.00972 0.00295 0.01262 -0.03838 D13 -0.01910 0.00003 0.00146 -0.00104 0.00043 -0.01867 D14 3.12853 0.00004 0.00110 0.00057 0.00169 3.13022 D15 0.02416 -0.00003 -0.00284 0.00060 -0.00225 0.02190 D16 -3.11168 -0.00006 -0.00346 0.00086 -0.00259 -3.11426 D17 -3.12814 -0.00001 -0.00054 -0.00036 -0.00093 -3.12907 D18 0.01921 -0.00003 -0.00115 -0.00010 -0.00126 0.01795 D19 -0.03217 0.00003 0.00416 -0.00217 0.00199 -0.03018 D20 3.14127 0.00001 0.00231 0.00040 0.00271 -3.13920 D21 3.10356 0.00005 0.00477 -0.00244 0.00233 3.10589 D22 -0.00618 0.00003 0.00293 0.00014 0.00305 -0.00313 D23 0.01347 0.00000 -0.00244 0.00198 -0.00046 0.01301 D24 3.12343 0.00003 -0.00055 -0.00064 -0.00119 3.12224 D25 -2.89805 -0.00019 0.00170 -0.00362 -0.00215 -2.90020 D26 -0.74576 0.00016 0.00658 -0.00316 0.00363 -0.74213 D27 0.27336 -0.00021 -0.00007 -0.00118 -0.00146 0.27190 D28 2.42565 0.00014 0.00481 -0.00072 0.00432 2.42997 D29 0.01220 -0.00004 -0.00036 -0.00037 -0.00075 0.01145 D30 -3.13559 -0.00005 0.00001 -0.00202 -0.00204 -3.13763 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.153855 0.001800 NO RMS Displacement 0.034015 0.001200 NO Predicted change in Energy=-3.331772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003606 -0.037760 0.128525 2 6 0 0.021708 0.014342 1.608714 3 6 0 1.218157 0.218000 2.289918 4 6 0 1.205164 0.226618 3.680918 5 6 0 0.004682 0.005930 4.369976 6 6 0 -1.241453 -0.197900 3.737872 7 6 0 -1.171187 -0.176498 2.342937 8 1 0 -2.082773 -0.320957 1.761466 9 7 0 0.028442 0.024789 5.793901 10 1 0 -0.845294 -0.372744 6.124400 11 1 0 0.823923 -0.458673 6.195653 12 1 0 2.134116 0.411172 4.219597 13 1 0 2.143087 0.376048 1.748803 14 9 0 1.160796 0.365565 -0.461319 15 9 0 -0.981201 0.736503 -0.431544 16 9 0 -0.236941 -1.294106 -0.379568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481322 0.000000 3 C 2.495945 1.391764 0.000000 4 C 3.761718 2.395759 1.391088 0.000000 5 C 4.241685 2.761328 2.417465 1.401664 0.000000 6 C 3.819070 2.484740 2.884307 2.483827 1.412075 7 C 2.507213 1.413684 2.422273 2.756763 2.350497 8 H 2.658878 2.136491 3.386130 3.846383 3.356881 9 N 5.665812 4.185205 3.705489 2.426954 1.424247 10 H 6.063924 4.614429 4.394322 3.245646 1.985915 11 H 6.137753 4.680523 3.983475 2.634171 2.054289 12 H 4.637701 3.381783 2.144751 1.089581 2.172861 13 H 2.721182 2.156550 1.083180 2.152928 3.402985 14 F 1.366169 2.388706 2.755788 4.144805 4.980698 15 F 1.367060 2.385371 3.537284 4.685352 4.955835 16 F 1.375140 2.394201 3.395576 4.569445 4.930178 6 7 8 9 10 6 C 0.000000 7 C 1.396867 0.000000 8 H 2.151544 1.090855 0.000000 9 N 2.426825 3.659068 4.564789 0.000000 10 H 2.425496 3.800550 4.535332 1.015223 0.000000 11 H 3.220941 4.347816 5.303758 1.013868 1.672945 12 H 3.463740 3.846068 4.935643 2.657365 3.622111 13 H 3.967483 3.412143 4.282974 4.577982 5.351351 14 F 4.870472 3.687252 3.991593 6.366013 6.923958 15 F 4.280756 2.927014 2.672260 6.346816 6.650512 16 F 4.377674 3.087702 2.989673 6.318357 6.597016 11 12 13 14 15 11 H 0.000000 12 H 2.525477 0.000000 13 H 4.712900 2.471059 0.000000 14 F 6.716258 4.781256 2.418604 0.000000 15 F 6.971847 5.607509 3.826882 2.174082 0.000000 16 F 6.712445 5.448138 3.603320 2.171372 2.163330 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823740 -0.000641 0.006430 2 6 0 -0.343030 -0.008073 -0.035499 3 6 0 0.359510 -1.209507 -0.036012 4 6 0 1.750122 -1.173552 -0.041711 5 6 0 2.417444 0.058876 -0.020195 6 6 0 1.763158 1.310200 -0.027558 7 6 0 0.369770 1.212737 -0.042005 8 1 0 -0.227878 2.125246 -0.052399 9 7 0 3.841658 0.057479 -0.029798 10 1 0 4.154843 0.990615 0.218900 11 1 0 4.253625 -0.639900 0.580018 12 1 0 2.305534 -2.110571 -0.068138 13 1 0 -0.164933 -2.157250 -0.040806 14 9 0 -2.391297 -1.225934 -0.200820 15 9 0 -2.395192 0.825444 -0.920867 16 9 0 -2.343756 0.428186 1.205054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8482752 0.6305174 0.5684308 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.4849703925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.14D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999855 -0.017020 0.000292 0.000233 Ang= -1.95 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228859551 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000413954 -0.000122215 0.000067221 2 6 -0.000230767 0.000022700 -0.000069865 3 6 0.000135506 0.000102799 0.000225451 4 6 0.000189347 -0.000040284 -0.000219963 5 6 -0.000227539 0.000121742 0.000013639 6 6 0.000035524 -0.000039109 -0.000044293 7 6 0.000216447 -0.000046728 -0.000050085 8 1 -0.000068150 0.000008084 -0.000002883 9 7 0.000035425 -0.000131079 -0.000073859 10 1 -0.000128212 0.000047402 0.000115609 11 1 0.000097037 0.000017758 0.000075115 12 1 0.000000444 -0.000029759 0.000019456 13 1 -0.000036822 0.000009610 0.000018800 14 9 -0.000092458 -0.000058080 0.000058561 15 9 -0.000232421 0.000073291 -0.000118794 16 9 -0.000107313 0.000063867 -0.000014113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413954 RMS 0.000122636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256377 RMS 0.000070220 Search for a local minimum. Step number 23 out of a maximum of 81 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 19 20 21 22 23 DE= -2.25D-05 DEPred=-3.33D-05 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 2.8738D-01 5.5663D-01 Trust test= 6.74D-01 RLast= 1.86D-01 DXMaxT set to 2.87D-01 ITU= 1 1 1 -1 1 0 -1 -1 -1 1 -1 1 0 1 1 1 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00036 0.00528 0.01219 0.01482 0.01706 Eigenvalues --- 0.01758 0.01769 0.01774 0.01922 0.02894 Eigenvalues --- 0.03458 0.09954 0.11380 0.15205 0.15737 Eigenvalues --- 0.15953 0.16050 0.16688 0.20075 0.22408 Eigenvalues --- 0.23283 0.23960 0.24721 0.25033 0.26395 Eigenvalues --- 0.28053 0.30862 0.31626 0.32688 0.34253 Eigenvalues --- 0.34752 0.34881 0.35462 0.37059 0.37214 Eigenvalues --- 0.37475 0.39485 0.40961 0.42117 0.44305 Eigenvalues --- 0.47475 0.49798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 RFO step: Lambda=-9.17586578D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08545 -0.00470 0.37282 -0.16211 0.02854 RFO-DIIS coefs: -0.32000 Iteration 1 RMS(Cart)= 0.04419505 RMS(Int)= 0.00155071 Iteration 2 RMS(Cart)= 0.00164345 RMS(Int)= 0.00005821 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00005819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79929 0.00001 -0.00072 0.00044 -0.00028 2.79901 R2 2.58169 -0.00012 -0.00237 -0.00034 -0.00271 2.57897 R3 2.58337 0.00026 0.00262 0.00112 0.00374 2.58711 R4 2.59864 -0.00003 -0.00112 -0.00038 -0.00150 2.59714 R5 2.63005 0.00019 -0.00125 0.00053 -0.00072 2.62933 R6 2.67148 -0.00013 0.00184 -0.00094 0.00089 2.67237 R7 2.62878 -0.00010 0.00150 -0.00060 0.00089 2.62967 R8 2.04691 -0.00004 -0.00046 -0.00008 -0.00054 2.04637 R9 2.64876 0.00018 -0.00201 0.00127 -0.00073 2.64803 R10 2.05901 0.00000 0.00015 -0.00008 0.00007 2.05908 R11 2.66843 -0.00004 0.00263 -0.00117 0.00146 2.66989 R12 2.69144 0.00012 -0.00147 0.00040 -0.00107 2.69036 R13 2.63970 -0.00001 -0.00177 0.00041 -0.00136 2.63834 R14 2.06142 0.00006 0.00099 -0.00009 0.00090 2.06232 R15 1.91849 0.00013 -0.00022 0.00018 -0.00004 1.91846 R16 1.91593 0.00010 -0.00015 0.00009 -0.00006 1.91587 A1 1.98938 0.00002 0.00115 0.00047 0.00162 1.99100 A2 1.98414 0.00000 -0.00106 -0.00007 -0.00114 1.98300 A3 1.98694 0.00003 -0.00010 -0.00032 -0.00044 1.98650 A4 1.83942 0.00004 -0.00046 0.00030 -0.00016 1.83926 A5 1.82845 0.00002 0.00272 0.00026 0.00296 1.83141 A6 1.81804 -0.00012 -0.00224 -0.00066 -0.00292 1.81512 A7 2.10472 0.00010 0.00677 -0.00010 0.00668 2.11140 A8 2.09417 -0.00007 -0.00638 -0.00016 -0.00653 2.08764 A9 2.08397 -0.00003 -0.00040 0.00029 -0.00011 2.08387 A10 2.07407 0.00001 -0.00013 -0.00008 -0.00021 2.07386 A11 2.10704 -0.00001 0.00066 -0.00030 0.00036 2.10740 A12 2.10203 -0.00000 -0.00052 0.00038 -0.00014 2.10190 A13 2.09277 -0.00001 0.00045 -0.00025 0.00020 2.09297 A14 2.07996 0.00003 -0.00064 0.00035 -0.00030 2.07966 A15 2.11044 -0.00001 0.00020 -0.00010 0.00010 2.11055 A16 2.16336 -0.00004 0.00001 -0.00001 -0.00001 2.16335 A17 2.06589 -0.00002 0.00209 -0.00116 0.00092 2.06681 A18 2.05350 0.00006 -0.00202 0.00116 -0.00087 2.05263 A19 1.98277 0.00003 -0.00068 0.00025 -0.00043 1.98235 A20 2.16901 0.00005 0.00082 -0.00022 0.00060 2.16961 A21 2.03329 0.00001 -0.00113 0.00065 -0.00048 2.03281 A22 2.08087 -0.00006 0.00031 -0.00044 -0.00013 2.08074 A23 1.88171 0.00015 0.00025 0.00099 0.00106 1.88277 A24 1.98552 0.00007 0.00137 0.00023 0.00144 1.98696 A25 1.93856 -0.00001 0.00202 -0.00008 0.00163 1.94020 D1 -0.19598 0.00001 0.09880 0.00074 0.09954 -0.09644 D2 2.97295 0.00003 0.09817 -0.00050 0.09767 3.07062 D3 -2.30467 -0.00005 0.09935 0.00003 0.09938 -2.20529 D4 0.86426 -0.00004 0.09872 -0.00121 0.09751 0.96177 D5 1.90019 0.00008 0.10322 0.00120 0.10442 2.00460 D6 -1.21407 0.00010 0.10259 -0.00004 0.10255 -1.11152 D7 -3.11340 0.00003 -0.00150 0.00036 -0.00122 -3.11462 D8 0.03760 0.00001 -0.00224 -0.00035 -0.00266 0.03494 D9 0.00102 0.00001 -0.00104 0.00158 0.00055 0.00156 D10 -3.13117 -0.00001 -0.00179 0.00087 -0.00089 -3.13207 D11 3.09591 -0.00000 0.00207 0.00016 0.00215 3.09806 D12 -0.03838 -0.00002 0.00193 -0.00008 0.00179 -0.03659 D13 -0.01867 0.00001 0.00125 -0.00106 0.00020 -0.01847 D14 3.13022 -0.00000 0.00111 -0.00129 -0.00016 3.13007 D15 0.02190 -0.00004 -0.00057 -0.00107 -0.00165 0.02025 D16 -3.11426 -0.00002 -0.00126 -0.00032 -0.00158 -3.11584 D17 -3.12907 -0.00002 0.00018 -0.00037 -0.00022 -3.12929 D18 0.01795 -0.00000 -0.00051 0.00038 -0.00014 0.01781 D19 -0.03018 0.00004 0.00219 -0.00006 0.00215 -0.02803 D20 -3.13920 0.00002 0.00075 0.00030 0.00106 -3.13814 D21 3.10589 0.00002 0.00289 -0.00081 0.00207 3.10796 D22 -0.00313 0.00000 0.00144 -0.00046 0.00098 -0.00215 D23 0.01301 -0.00001 -0.00195 0.00059 -0.00134 0.01166 D24 3.12224 0.00001 -0.00044 0.00020 -0.00023 3.12201 D25 -2.90020 -0.00008 0.00292 -0.00115 0.00165 -2.89855 D26 -0.74213 0.00007 0.00576 -0.00035 0.00552 -0.73661 D27 0.27190 -0.00010 0.00152 -0.00079 0.00061 0.27251 D28 2.42997 0.00005 0.00436 -0.00000 0.00448 2.43445 D29 0.01145 -0.00001 0.00022 -0.00004 0.00017 0.01162 D30 -3.13763 0.00001 0.00036 0.00021 0.00053 -3.13710 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.201807 0.001800 NO RMS Displacement 0.044228 0.001200 NO Predicted change in Energy=-5.881703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004067 -0.038637 0.128365 2 6 0 0.027458 0.012289 1.608328 3 6 0 1.218218 0.237684 2.291874 4 6 0 1.202133 0.244336 3.683326 5 6 0 0.004653 0.002171 4.369600 6 6 0 -1.236753 -0.224987 3.734428 7 6 0 -1.163445 -0.201376 2.340407 8 1 0 -2.071231 -0.362280 1.756420 9 7 0 0.023794 0.020736 5.793030 10 1 0 -0.842697 -0.393727 6.121746 11 1 0 0.828641 -0.443947 6.198188 12 1 0 2.126790 0.444348 4.223945 13 1 0 2.141210 0.412537 1.753200 14 9 0 1.185876 0.269142 -0.464767 15 9 0 -0.919224 0.812584 -0.430365 16 9 0 -0.343733 -1.270538 -0.377476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481174 0.000000 3 C 2.500221 1.391384 0.000000 4 C 3.764669 2.395689 1.391561 0.000000 5 C 4.241440 2.761385 2.417675 1.401276 0.000000 6 C 3.815486 2.484921 2.884772 2.484158 1.412846 7 C 2.502752 1.414157 2.422281 2.756455 2.350215 8 H 2.651127 2.136991 3.386317 3.846539 3.357206 9 N 5.665044 4.184712 3.705646 2.426795 1.423679 10 H 6.062177 4.614429 4.394766 3.245665 1.986139 11 H 6.140068 4.681545 3.984430 2.633963 2.054681 12 H 4.641939 3.381616 2.145020 1.089617 2.172603 13 H 2.728710 2.156185 1.082893 2.153032 3.402768 14 F 1.364734 2.388646 2.757010 4.148199 4.983740 15 F 1.369040 2.385990 3.508526 4.663208 4.954794 16 F 1.374346 2.393083 3.440909 4.601593 4.927057 6 7 8 9 10 6 C 0.000000 7 C 1.396147 0.000000 8 H 2.151214 1.091333 0.000000 9 N 2.426355 3.657796 4.563996 0.000000 10 H 2.425498 3.799789 4.535014 1.015204 0.000000 11 H 3.222408 4.348531 5.305209 1.013836 1.673839 12 H 3.464255 3.845819 4.935860 2.657832 3.622412 13 H 3.967661 3.412102 4.283108 4.577902 5.351444 14 F 4.873041 3.689132 3.992632 6.369628 6.923629 15 F 4.303821 2.960563 2.736686 6.344048 6.662672 16 F 4.335714 3.033467 2.891832 6.314872 6.577054 11 12 13 14 15 11 H 0.000000 12 H 2.524262 0.000000 13 H 4.713208 2.470992 0.000000 14 F 6.710520 4.785398 2.419214 0.000000 15 F 6.969334 5.574621 3.780773 2.174387 0.000000 16 F 6.730310 5.497035 3.680687 2.172081 2.161801 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823635 -0.003172 0.007694 2 6 0 -0.343075 -0.015908 -0.033011 3 6 0 0.362945 -1.214858 -0.034580 4 6 0 1.753902 -1.174334 -0.040706 5 6 0 2.417243 0.059825 -0.020573 6 6 0 1.758673 1.309778 -0.026442 7 6 0 0.366345 1.207416 -0.039578 8 1 0 -0.234701 2.118271 -0.049276 9 7 0 3.840871 0.064138 -0.031873 10 1 0 4.151636 0.997891 0.217465 11 1 0 4.257656 -0.634205 0.573494 12 1 0 2.312116 -2.109748 -0.066464 13 1 0 -0.158119 -2.164139 -0.038519 14 9 0 -2.393604 -1.240214 -0.078097 15 9 0 -2.393697 0.729880 -0.998255 16 9 0 -2.342596 0.547054 1.155195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8483018 0.6306764 0.5684611 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.5088034155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.11D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999747 0.022512 -0.000009 -0.000258 Ang= 2.58 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228855721 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000120652 -0.000364976 0.000079181 2 6 -0.000668678 -0.000980099 0.000051277 3 6 0.000020601 0.000116020 0.000134393 4 6 0.000282642 0.000198354 -0.000388187 5 6 -0.000577632 -0.000078344 -0.000116856 6 6 0.000228703 0.000123199 0.000276470 7 6 0.000086717 0.000262605 -0.000213859 8 1 0.000119410 -0.000123591 0.000110861 9 7 0.000097365 -0.000055453 0.000060665 10 1 -0.000072298 0.000022361 0.000094681 11 1 0.000046453 -0.000004187 0.000057747 12 1 -0.000009686 -0.000032143 0.000002745 13 1 0.000141504 -0.000074155 -0.000102454 14 9 0.000231128 0.000286898 -0.000096693 15 9 -0.000042138 0.000442557 -0.000332547 16 9 0.000236562 0.000260952 0.000382575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980099 RMS 0.000263193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816776 RMS 0.000205770 Search for a local minimum. Step number 24 out of a maximum of 81 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 22 23 24 DE= 3.83D-06 DEPred=-5.88D-06 R=-6.51D-01 Trust test=-6.51D-01 RLast= 2.46D-01 DXMaxT set to 1.44D-01 ITU= -1 1 1 1 -1 1 0 -1 -1 -1 1 -1 1 0 1 1 1 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00029 0.00552 0.01257 0.01478 0.01713 Eigenvalues --- 0.01759 0.01771 0.01773 0.01929 0.03056 Eigenvalues --- 0.03462 0.10002 0.11368 0.15372 0.15617 Eigenvalues --- 0.15950 0.16051 0.16619 0.20354 0.22667 Eigenvalues --- 0.23281 0.23892 0.24765 0.25149 0.26741 Eigenvalues --- 0.28021 0.30625 0.31625 0.32402 0.34077 Eigenvalues --- 0.34660 0.34865 0.35130 0.36995 0.37252 Eigenvalues --- 0.37435 0.39552 0.40917 0.41950 0.44201 Eigenvalues --- 0.47437 0.48911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 RFO step: Lambda=-2.30960302D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 21 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34601 0.55737 0.09662 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01488184 RMS(Int)= 0.00016805 Iteration 2 RMS(Cart)= 0.00018383 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79901 -0.00006 0.00018 -0.00004 0.00013 2.79914 R2 2.57897 0.00031 0.00150 0.00004 0.00154 2.58051 R3 2.58711 0.00044 -0.00226 0.00177 -0.00050 2.58662 R4 2.59714 -0.00043 0.00102 -0.00171 -0.00068 2.59645 R5 2.62933 0.00005 0.00041 0.00020 0.00061 2.62994 R6 2.67237 -0.00013 -0.00054 -0.00020 -0.00073 2.67164 R7 2.62967 -0.00025 -0.00052 -0.00020 -0.00072 2.62895 R8 2.04637 0.00016 0.00030 0.00005 0.00035 2.04672 R9 2.64803 0.00031 0.00042 0.00037 0.00080 2.64882 R10 2.05908 -0.00001 -0.00005 0.00002 -0.00003 2.05905 R11 2.66989 -0.00023 -0.00089 -0.00004 -0.00093 2.66896 R12 2.69036 0.00021 0.00072 -0.00037 0.00035 2.69071 R13 2.63834 0.00024 0.00081 -0.00000 0.00081 2.63914 R14 2.06232 -0.00014 -0.00052 0.00004 -0.00048 2.06185 R15 1.91846 0.00008 0.00003 -0.00000 0.00003 1.91849 R16 1.91587 0.00006 0.00005 -0.00004 0.00001 1.91588 A1 1.99100 -0.00016 -0.00091 0.00006 -0.00085 1.99015 A2 1.98300 0.00037 0.00054 0.00066 0.00120 1.98420 A3 1.98650 -0.00036 0.00035 -0.00078 -0.00043 1.98607 A4 1.83926 -0.00029 0.00024 -0.00142 -0.00118 1.83808 A5 1.83141 0.00022 -0.00175 0.00136 -0.00039 1.83102 A6 1.81512 0.00025 0.00157 0.00013 0.00171 1.81683 A7 2.11140 -0.00082 -0.00374 -0.00043 -0.00417 2.10723 A8 2.08764 0.00080 0.00359 0.00073 0.00432 2.09195 A9 2.08387 0.00002 0.00009 -0.00011 -0.00002 2.08385 A10 2.07386 0.00004 0.00008 0.00015 0.00024 2.07410 A11 2.10740 -0.00005 -0.00024 0.00007 -0.00017 2.10723 A12 2.10190 0.00001 0.00015 -0.00022 -0.00007 2.10183 A13 2.09297 -0.00000 -0.00011 -0.00004 -0.00015 2.09282 A14 2.07966 0.00001 0.00020 -0.00002 0.00018 2.07984 A15 2.11055 -0.00001 -0.00009 0.00006 -0.00003 2.11052 A16 2.16335 -0.00004 0.00004 -0.00013 -0.00010 2.16325 A17 2.06681 -0.00011 -0.00058 -0.00002 -0.00060 2.06620 A18 2.05263 0.00014 0.00053 0.00017 0.00070 2.05333 A19 1.98235 0.00003 0.00022 0.00012 0.00033 1.98268 A20 2.16961 -0.00005 -0.00035 0.00006 -0.00028 2.16933 A21 2.03281 0.00007 0.00026 0.00023 0.00049 2.03330 A22 2.08074 -0.00002 0.00009 -0.00030 -0.00022 2.08052 A23 1.88277 0.00012 -0.00093 0.00191 0.00098 1.88375 A24 1.98696 0.00005 -0.00115 0.00175 0.00060 1.98756 A25 1.94020 -0.00003 -0.00126 0.00169 0.00044 1.94063 D1 -0.09644 0.00001 -0.05852 0.03004 -0.02848 -0.12492 D2 3.07062 -0.00014 -0.05621 0.02102 -0.03519 3.03544 D3 -2.20529 0.00023 -0.05856 0.03139 -0.02717 -2.23246 D4 0.96177 0.00008 -0.05625 0.02237 -0.03388 0.92790 D5 2.00460 -0.00010 -0.06129 0.03129 -0.03000 1.97460 D6 -1.11152 -0.00025 -0.05899 0.02228 -0.03671 -1.14823 D7 -3.11462 -0.00017 0.00178 -0.00818 -0.00638 -3.12099 D8 0.03494 -0.00017 0.00285 -0.00973 -0.00686 0.02808 D9 0.00156 -0.00001 -0.00046 0.00083 0.00036 0.00192 D10 -3.13207 -0.00001 0.00060 -0.00072 -0.00013 -3.13219 D11 3.09806 0.00015 -0.00250 0.00923 0.00675 3.10480 D12 -0.03659 0.00018 -0.00239 0.01053 0.00815 -0.02844 D13 -0.01847 0.00002 -0.00017 0.00036 0.00019 -0.01828 D14 3.13007 0.00004 -0.00006 0.00166 0.00160 3.13166 D15 0.02025 0.00001 0.00130 -0.00223 -0.00093 0.01932 D16 -3.11584 -0.00001 0.00128 -0.00241 -0.00113 -3.11697 D17 -3.12929 0.00000 0.00023 -0.00068 -0.00044 -3.12973 D18 0.01781 -0.00001 0.00021 -0.00087 -0.00065 0.01716 D19 -0.02803 -0.00000 -0.00160 0.00262 0.00102 -0.02701 D20 -3.13814 -0.00001 -0.00095 0.00192 0.00096 -3.13718 D21 3.10796 0.00002 -0.00158 0.00280 0.00123 3.10919 D22 -0.00215 0.00001 -0.00094 0.00210 0.00117 -0.00098 D23 0.01166 0.00000 0.00092 -0.00138 -0.00046 0.01121 D24 3.12201 0.00001 0.00027 -0.00069 -0.00042 3.12159 D25 -2.89855 -0.00005 -0.00087 -0.00098 -0.00185 -2.90040 D26 -0.73661 0.00003 -0.00396 0.00382 -0.00014 -0.73675 D27 0.27251 -0.00006 -0.00026 -0.00164 -0.00189 0.27062 D28 2.43445 0.00003 -0.00335 0.00317 -0.00018 2.43427 D29 0.01162 -0.00001 -0.00004 -0.00011 -0.00015 0.01147 D30 -3.13710 -0.00004 -0.00015 -0.00144 -0.00159 -3.13868 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.069558 0.001800 NO RMS Displacement 0.014890 0.001200 NO Predicted change in Energy=-1.160459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003705 -0.036335 0.127994 2 6 0 0.024612 0.007710 1.608311 3 6 0 1.217452 0.227649 2.290660 4 6 0 1.202920 0.236611 3.681738 5 6 0 0.004185 0.003165 4.369703 6 6 0 -1.238540 -0.218062 3.736115 7 6 0 -1.166563 -0.197749 2.341545 8 1 0 -2.075532 -0.356122 1.759178 9 7 0 0.025383 0.025177 5.793238 10 1 0 -0.843606 -0.381517 6.125097 11 1 0 0.827726 -0.443274 6.199037 12 1 0 2.129362 0.431306 4.221207 13 1 0 2.141085 0.396139 1.750685 14 9 0 1.179694 0.305950 -0.461184 15 9 0 -0.938397 0.794083 -0.429062 16 9 0 -0.308455 -1.274401 -0.384012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481244 0.000000 3 C 2.497607 1.391705 0.000000 4 C 3.762916 2.395809 1.391182 0.000000 5 C 4.241900 2.761471 2.417608 1.401698 0.000000 6 C 3.817903 2.484769 2.884423 2.484031 1.412353 7 C 2.505615 1.413769 2.422206 2.756671 2.350413 8 H 2.656218 2.136759 3.386298 3.846533 3.356956 9 N 5.665653 4.184963 3.705412 2.426877 1.423864 10 H 6.065463 4.615913 4.395674 3.246592 1.986993 11 H 6.141209 4.682216 3.984650 2.634352 2.055236 12 H 4.639295 3.381809 2.144776 1.089601 2.172955 13 H 2.724020 2.156527 1.083079 2.152805 3.402943 14 F 1.365548 2.388718 2.753217 4.143566 4.981060 15 F 1.368778 2.386767 3.516450 4.668478 4.954004 16 F 1.373984 2.392508 3.426138 4.593227 4.932314 6 7 8 9 10 6 C 0.000000 7 C 1.396574 0.000000 8 H 2.151255 1.091082 0.000000 9 N 2.426607 3.658499 4.564305 0.000000 10 H 2.426917 3.801755 4.536468 1.015220 0.000000 11 H 3.222757 4.349450 5.305550 1.013842 1.674106 12 H 3.464067 3.846032 4.935866 2.657622 3.622709 13 H 3.967499 3.412090 4.283204 4.577778 5.352440 14 F 4.872347 3.689705 3.995603 6.366244 6.924265 15 F 4.296885 2.951619 2.721110 6.343272 6.659431 16 F 4.353891 3.053554 2.925587 6.321295 6.591824 11 12 13 14 15 11 H 0.000000 12 H 2.524076 0.000000 13 H 4.713530 2.470801 0.000000 14 F 6.711465 4.779369 2.413455 0.000000 15 F 6.970075 5.582809 3.793793 2.173848 0.000000 16 F 6.731881 5.482740 3.653476 2.172109 2.162749 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823841 -0.001949 0.006996 2 6 0 -0.343037 -0.011050 -0.027920 3 6 0 0.360993 -1.211540 -0.030840 4 6 0 1.751640 -1.173851 -0.039050 5 6 0 2.417524 0.059446 -0.020742 6 6 0 1.761379 1.310123 -0.025306 7 6 0 0.368391 1.210651 -0.035706 8 1 0 -0.230437 2.122689 -0.042702 9 7 0 3.841312 0.060244 -0.035371 10 1 0 4.155898 0.993469 0.211203 11 1 0 4.258345 -0.638717 0.569122 12 1 0 2.308077 -2.110304 -0.064792 13 1 0 -0.162030 -2.159959 -0.033769 14 9 0 -2.390625 -1.237715 -0.120918 15 9 0 -2.392419 0.760226 -0.977566 16 9 0 -2.347770 0.508615 1.170033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8486402 0.6305104 0.5683691 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.4807057235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.11D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999974 -0.007228 0.000162 0.000102 Ang= -0.83 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228866833 A.U. after 14 cycles NFock= 14 Conv=0.72D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000135140 -0.000112989 0.000040651 2 6 -0.000160178 -0.000019938 0.000010445 3 6 0.000070703 0.000032813 0.000128362 4 6 0.000097408 0.000012668 -0.000141769 5 6 -0.000183182 -0.000048967 -0.000018988 6 6 0.000050354 0.000014845 0.000061152 7 6 0.000120079 0.000004428 -0.000090890 8 1 -0.000013201 0.000001090 0.000010057 9 7 0.000034888 0.000039694 0.000023513 10 1 -0.000017173 -0.000012574 0.000019444 11 1 0.000006292 -0.000012198 0.000010513 12 1 -0.000009160 -0.000006020 0.000014284 13 1 -0.000010012 -0.000000622 -0.000014749 14 9 -0.000013804 -0.000005590 0.000015272 15 9 -0.000100078 0.000088975 -0.000067990 16 9 -0.000008077 0.000024384 0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183182 RMS 0.000065466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150174 RMS 0.000032310 Search for a local minimum. Step number 25 out of a maximum of 81 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 19 20 21 22 23 24 25 DE= -1.11D-05 DEPred=-1.16D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 2.4165D-01 2.4104D-01 Trust test= 9.58D-01 RLast= 8.03D-02 DXMaxT set to 2.41D-01 ITU= 1 -1 1 1 1 -1 1 0 -1 -1 -1 1 -1 1 0 1 1 1 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00025 0.00535 0.01228 0.01486 0.01707 Eigenvalues --- 0.01759 0.01769 0.01771 0.01949 0.03193 Eigenvalues --- 0.03533 0.10022 0.11416 0.14989 0.15562 Eigenvalues --- 0.15959 0.16051 0.16641 0.19849 0.22231 Eigenvalues --- 0.23165 0.23778 0.24722 0.25105 0.25855 Eigenvalues --- 0.27954 0.29630 0.31704 0.31951 0.34338 Eigenvalues --- 0.34448 0.34848 0.34962 0.36789 0.37271 Eigenvalues --- 0.37536 0.39251 0.40943 0.41971 0.44015 Eigenvalues --- 0.47640 0.48122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.22532593D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29178 0.14458 -0.15436 -0.16983 -0.33794 RFO-DIIS coefs: 0.07678 0.11923 0.02975 Iteration 1 RMS(Cart)= 0.01296852 RMS(Int)= 0.00013385 Iteration 2 RMS(Cart)= 0.00014120 RMS(Int)= 0.00002369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79914 0.00001 0.00002 0.00008 0.00009 2.79924 R2 2.58051 -0.00002 -0.00034 -0.00007 -0.00040 2.58011 R3 2.58662 0.00015 0.00139 0.00026 0.00165 2.58826 R4 2.59645 -0.00002 -0.00106 -0.00009 -0.00115 2.59530 R5 2.62994 0.00007 -0.00002 0.00017 0.00015 2.63009 R6 2.67164 -0.00009 -0.00024 -0.00002 -0.00026 2.67137 R7 2.62895 -0.00008 -0.00004 -0.00010 -0.00015 2.62881 R8 2.04672 -0.00000 -0.00001 -0.00004 -0.00005 2.04667 R9 2.64882 0.00010 0.00026 0.00001 0.00027 2.64909 R10 2.05905 -0.00000 -0.00001 0.00000 -0.00001 2.05903 R11 2.66896 -0.00007 -0.00016 -0.00003 -0.00019 2.66877 R12 2.69071 0.00005 0.00006 0.00012 0.00018 2.69089 R13 2.63914 0.00005 0.00000 0.00008 0.00008 2.63922 R14 2.06185 0.00001 0.00006 0.00005 0.00012 2.06196 R15 1.91849 0.00003 0.00006 -0.00001 0.00005 1.91854 R16 1.91588 0.00002 0.00005 -0.00002 0.00003 1.91591 A1 1.99015 -0.00002 0.00004 0.00019 0.00022 1.99037 A2 1.98420 0.00001 0.00013 0.00004 0.00017 1.98437 A3 1.98607 0.00001 -0.00048 0.00012 -0.00036 1.98571 A4 1.83808 0.00000 -0.00055 -0.00030 -0.00086 1.83723 A5 1.83102 0.00000 0.00106 0.00000 0.00107 1.83209 A6 1.81683 -0.00002 -0.00017 -0.00009 -0.00026 1.81657 A7 2.10723 -0.00003 0.00028 0.00027 0.00056 2.10779 A8 2.09195 0.00003 -0.00038 -0.00010 -0.00048 2.09148 A9 2.08385 -0.00000 0.00015 -0.00017 -0.00001 2.08384 A10 2.07410 -0.00000 -0.00003 -0.00001 -0.00004 2.07407 A11 2.10723 -0.00002 0.00005 -0.00013 -0.00008 2.10715 A12 2.10183 0.00002 -0.00002 0.00014 0.00012 2.10195 A13 2.09282 0.00000 -0.00010 0.00011 0.00001 2.09282 A14 2.07984 0.00002 -0.00001 0.00013 0.00011 2.07995 A15 2.11052 -0.00002 0.00011 -0.00023 -0.00012 2.11040 A16 2.16325 -0.00001 0.00001 -0.00001 0.00000 2.16325 A17 2.06620 -0.00004 -0.00024 0.00001 -0.00022 2.06598 A18 2.05333 0.00005 0.00023 -0.00001 0.00022 2.05355 A19 1.98268 -0.00000 0.00006 -0.00012 -0.00006 1.98262 A20 2.16933 0.00002 -0.00008 0.00020 0.00011 2.16944 A21 2.03330 0.00001 0.00021 -0.00007 0.00014 2.03344 A22 2.08052 -0.00002 -0.00013 -0.00013 -0.00025 2.08027 A23 1.88375 0.00002 0.00017 0.00004 0.00028 1.88403 A24 1.98756 0.00000 0.00006 -0.00002 0.00011 1.98768 A25 1.94063 -0.00001 -0.00011 -0.00001 0.00001 1.94064 D1 -0.12492 0.00000 0.03102 -0.00015 0.03086 -0.09406 D2 3.03544 0.00000 0.02627 -0.00017 0.02610 3.06154 D3 -2.23246 0.00001 0.03163 0.00008 0.03171 -2.20075 D4 0.92790 0.00001 0.02688 0.00006 0.02694 0.95484 D5 1.97460 0.00001 0.03211 0.00008 0.03219 2.00679 D6 -1.14823 0.00001 0.02735 0.00007 0.02742 -1.12080 D7 -3.12099 0.00000 -0.00409 -0.00016 -0.00424 -3.12523 D8 0.02808 0.00000 -0.00489 -0.00011 -0.00498 0.02310 D9 0.00192 0.00000 0.00064 -0.00015 0.00050 0.00242 D10 -3.13219 -0.00000 -0.00015 -0.00009 -0.00024 -3.13243 D11 3.10480 0.00000 0.00462 0.00006 0.00470 3.10950 D12 -0.02844 -0.00000 0.00517 -0.00012 0.00506 -0.02338 D13 -0.01828 0.00000 -0.00004 0.00004 -0.00001 -0.01829 D14 3.13166 -0.00000 0.00050 -0.00014 0.00036 3.13202 D15 0.01932 -0.00001 -0.00113 0.00023 -0.00090 0.01842 D16 -3.11697 -0.00000 -0.00109 0.00011 -0.00099 -3.11796 D17 -3.12973 -0.00000 -0.00034 0.00017 -0.00016 -3.12989 D18 0.01716 0.00000 -0.00031 0.00006 -0.00025 0.01692 D19 -0.02701 0.00000 0.00106 -0.00021 0.00085 -0.02616 D20 -3.13718 0.00001 0.00072 0.00009 0.00081 -3.13637 D21 3.10919 -0.00000 0.00103 -0.00009 0.00094 3.11012 D22 -0.00098 0.00001 0.00068 0.00021 0.00090 -0.00008 D23 0.01121 0.00000 -0.00044 0.00010 -0.00034 0.01087 D24 3.12159 -0.00001 -0.00010 -0.00020 -0.00031 3.12128 D25 -2.90040 -0.00000 0.00005 -0.00022 -0.00012 -2.90052 D26 -0.73675 -0.00000 0.00046 -0.00022 0.00019 -0.73656 D27 0.27062 0.00000 -0.00026 0.00006 -0.00015 0.27047 D28 2.43427 0.00000 0.00015 0.00006 0.00016 2.43443 D29 0.01147 -0.00000 -0.00007 -0.00001 -0.00008 0.01139 D30 -3.13868 -0.00000 -0.00063 0.00017 -0.00045 -3.13913 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.056401 0.001800 NO RMS Displacement 0.012970 0.001200 NO Predicted change in Energy=-5.883463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003676 -0.035782 0.127761 2 6 0 0.025574 0.004105 1.608227 3 6 0 1.216935 0.231333 2.290937 4 6 0 1.201775 0.240995 3.681926 5 6 0 0.003789 0.002063 4.369600 6 6 0 -1.237308 -0.226536 3.735658 7 6 0 -1.164659 -0.207184 2.341066 8 1 0 -2.072546 -0.371532 1.758549 9 7 0 0.024397 0.026027 5.793206 10 1 0 -0.842534 -0.384681 6.125586 11 1 0 0.829126 -0.437493 6.199981 12 1 0 2.126981 0.440413 4.221780 13 1 0 2.139847 0.404155 1.751152 14 9 0 1.187001 0.280492 -0.460797 15 9 0 -0.918780 0.818464 -0.427925 16 9 0 -0.338301 -1.264507 -0.386458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481292 0.000000 3 C 2.498114 1.391786 0.000000 4 C 3.763218 2.395787 1.391105 0.000000 5 C 4.242014 2.761459 2.417670 1.401840 0.000000 6 C 3.817743 2.484759 2.884471 2.484069 1.412254 7 C 2.505191 1.413631 2.422149 2.756589 2.350320 8 H 2.655639 2.136775 3.386380 3.846524 3.356833 9 N 5.665852 4.185037 3.705426 2.426919 1.423957 10 H 6.066244 4.616416 4.396068 3.246867 1.987290 11 H 6.142213 4.682404 3.984764 2.634352 2.055404 12 H 4.639769 3.381854 2.144773 1.089594 2.173004 13 H 2.724635 2.156529 1.083051 2.152786 3.403041 14 F 1.365336 2.388758 2.752336 4.142938 4.980989 15 F 1.369649 2.387656 3.506881 4.660590 4.953169 16 F 1.373376 2.391767 3.438713 4.603273 4.933692 6 7 8 9 10 6 C 0.000000 7 C 1.396617 0.000000 8 H 2.151188 1.091144 0.000000 9 N 2.426766 3.658622 4.564393 0.000000 10 H 2.427470 3.802349 4.536972 1.015248 0.000000 11 H 3.222970 4.349649 5.305692 1.013856 1.674148 12 H 3.464040 3.845954 4.935867 2.657434 3.622607 13 H 3.967519 3.411963 4.283223 4.577806 5.352805 14 F 4.872842 3.690335 3.996909 6.366236 6.924010 15 F 4.304522 2.963059 2.743707 6.341925 6.663473 16 F 4.344818 3.039768 2.899321 6.323392 6.590528 11 12 13 14 15 11 H 0.000000 12 H 2.523574 0.000000 13 H 4.713643 2.470927 0.000000 14 F 6.708915 4.778668 2.411623 0.000000 15 F 6.968625 5.571296 3.778257 2.173663 0.000000 16 F 6.740031 5.497293 3.673558 2.172348 2.162740 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823915 -0.002319 0.007353 2 6 0 -0.342982 -0.011711 -0.023884 3 6 0 0.361460 -1.212049 -0.028207 4 6 0 1.752006 -1.173872 -0.038008 5 6 0 2.417550 0.059788 -0.020958 6 6 0 1.760997 1.310143 -0.024296 7 6 0 0.367993 1.210087 -0.032512 8 1 0 -0.231030 2.122083 -0.037993 9 7 0 3.841402 0.060777 -0.038221 10 1 0 4.156596 0.994021 0.207617 11 1 0 4.259757 -0.638201 0.565362 12 1 0 2.308851 -2.110070 -0.063915 13 1 0 -0.161332 -2.160566 -0.030302 14 9 0 -2.390097 -1.241148 -0.086896 15 9 0 -2.391106 0.731049 -1.000817 16 9 0 -2.350054 0.541975 1.153252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8488190 0.6304648 0.5683228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.4696910952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.10D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006513 0.000085 -0.000052 Ang= 0.75 deg. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.228867516 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000011175 -0.000039484 0.000025756 2 6 -0.000055456 0.000021824 -0.000013664 3 6 0.000018842 0.000000367 0.000033398 4 6 0.000006921 -0.000002898 -0.000040610 5 6 -0.000029132 -0.000028157 0.000012876 6 6 0.000005679 0.000000566 0.000027038 7 6 0.000021167 0.000013295 -0.000021438 8 1 0.000006284 -0.000001807 0.000003172 9 7 0.000006313 0.000031556 -0.000004344 10 1 0.000010697 -0.000010215 -0.000011592 11 1 -0.000009101 -0.000005756 -0.000004205 12 1 -0.000001926 0.000000988 0.000006201 13 1 0.000001418 0.000001663 -0.000010219 14 9 0.000025126 0.000004017 0.000005711 15 9 -0.000017287 0.000011988 -0.000000953 16 9 -0.000000722 0.000002052 -0.000007127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055456 RMS 0.000018167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035928 RMS 0.000011654 Search for a local minimum. Step number 26 out of a maximum of 81 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 22 23 24 25 26 DE= -6.83D-07 DEPred=-5.88D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.25D-02 DXMaxT set to 2.41D-01 ITU= 0 1 -1 1 1 1 -1 1 0 -1 -1 -1 1 -1 1 0 1 1 1 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00025 0.00535 0.01258 0.01485 0.01715 Eigenvalues --- 0.01761 0.01770 0.01771 0.01943 0.03187 Eigenvalues --- 0.03562 0.10024 0.11406 0.14809 0.15516 Eigenvalues --- 0.15967 0.16050 0.16655 0.19758 0.22056 Eigenvalues --- 0.23142 0.23636 0.24676 0.25256 0.25775 Eigenvalues --- 0.27920 0.29394 0.31745 0.31899 0.34370 Eigenvalues --- 0.34444 0.34837 0.34974 0.36748 0.37267 Eigenvalues --- 0.37541 0.39176 0.40938 0.41953 0.44063 Eigenvalues --- 0.47740 0.48156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.63677223D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.88477 0.17396 -0.09347 -0.02645 0.06898 RFO-DIIS coefs: -0.01219 0.00439 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00114122 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79924 -0.00002 0.00001 -0.00009 -0.00008 2.79916 R2 2.58011 0.00002 0.00003 0.00003 0.00005 2.58016 R3 2.58826 0.00002 -0.00020 0.00017 -0.00002 2.58824 R4 2.59530 0.00000 0.00014 -0.00004 0.00009 2.59540 R5 2.63009 0.00001 -0.00003 0.00010 0.00006 2.63016 R6 2.67137 -0.00002 0.00002 -0.00010 -0.00008 2.67129 R7 2.62881 -0.00003 0.00002 -0.00011 -0.00010 2.62871 R8 2.04667 0.00001 0.00001 0.00001 0.00001 2.04668 R9 2.64909 0.00001 -0.00002 0.00008 0.00006 2.64915 R10 2.05903 0.00000 -0.00000 0.00001 0.00000 2.05904 R11 2.66877 -0.00002 -0.00001 -0.00006 -0.00007 2.66870 R12 2.69089 -0.00002 -0.00001 0.00002 0.00001 2.69090 R13 2.63922 0.00002 0.00001 0.00005 0.00006 2.63928 R14 2.06196 -0.00001 -0.00002 0.00000 -0.00002 2.06195 R15 1.91854 -0.00001 -0.00002 0.00003 0.00001 1.91855 R16 1.91591 -0.00001 -0.00002 0.00003 0.00001 1.91592 A1 1.99037 -0.00003 -0.00002 -0.00009 -0.00011 1.99027 A2 1.98437 -0.00001 -0.00006 0.00000 -0.00006 1.98432 A3 1.98571 0.00002 0.00006 0.00005 0.00011 1.98583 A4 1.83723 0.00002 0.00012 0.00002 0.00013 1.83736 A5 1.83209 0.00000 -0.00008 0.00001 -0.00007 1.83202 A6 1.81657 -0.00000 -0.00002 0.00001 -0.00001 1.81656 A7 2.10779 -0.00004 -0.00005 -0.00012 -0.00017 2.10762 A8 2.09148 0.00003 0.00002 0.00012 0.00014 2.09161 A9 2.08384 0.00000 0.00002 0.00000 0.00002 2.08386 A10 2.07407 -0.00000 -0.00001 -0.00001 -0.00002 2.07404 A11 2.10715 -0.00001 -0.00000 -0.00005 -0.00005 2.10710 A12 2.10195 0.00001 0.00001 0.00006 0.00008 2.10203 A13 2.09282 0.00000 -0.00000 0.00001 0.00001 2.09283 A14 2.07995 0.00000 -0.00001 0.00006 0.00005 2.08000 A15 2.11040 -0.00001 0.00001 -0.00007 -0.00006 2.11034 A16 2.16325 0.00001 0.00001 0.00001 0.00002 2.16327 A17 2.06598 -0.00001 -0.00001 -0.00007 -0.00007 2.06591 A18 2.05355 0.00001 -0.00001 0.00006 0.00005 2.05360 A19 1.98262 -0.00001 -0.00000 -0.00002 -0.00003 1.98259 A20 2.16944 0.00000 -0.00002 0.00002 0.00000 2.16945 A21 2.03344 -0.00000 -0.00001 0.00002 0.00000 2.03344 A22 2.08027 -0.00000 0.00003 -0.00004 -0.00001 2.08026 A23 1.88403 -0.00002 -0.00012 -0.00005 -0.00017 1.88387 A24 1.98768 -0.00001 -0.00012 -0.00003 -0.00014 1.98753 A25 1.94064 -0.00000 -0.00011 -0.00008 -0.00018 1.94046 D1 -0.09406 -0.00000 -0.00277 -0.00002 -0.00280 -0.09685 D2 3.06154 0.00000 -0.00199 0.00000 -0.00198 3.05955 D3 -2.20075 0.00000 -0.00287 0.00002 -0.00285 -2.20361 D4 0.95484 0.00001 -0.00209 0.00005 -0.00204 0.95280 D5 2.00679 -0.00000 -0.00285 -0.00003 -0.00288 2.00391 D6 -1.12080 0.00000 -0.00206 -0.00001 -0.00207 -1.12287 D7 -3.12523 0.00001 0.00066 0.00019 0.00084 -3.12439 D8 0.02310 0.00001 0.00084 -0.00000 0.00083 0.02393 D9 0.00242 0.00000 -0.00013 0.00016 0.00003 0.00246 D10 -3.13243 0.00000 0.00005 -0.00003 0.00002 -3.13241 D11 3.10950 -0.00001 -0.00080 -0.00005 -0.00085 3.10865 D12 -0.02338 -0.00000 -0.00077 -0.00001 -0.00079 -0.02417 D13 -0.01829 -0.00000 -0.00002 -0.00003 -0.00005 -0.01834 D14 3.13202 0.00000 0.00000 0.00001 0.00001 3.13203 D15 0.01842 0.00000 0.00024 -0.00021 0.00004 0.01846 D16 -3.11796 0.00000 0.00024 -0.00013 0.00011 -3.11785 D17 -3.12989 0.00000 0.00006 -0.00002 0.00004 -3.12985 D18 0.01692 0.00000 0.00006 0.00006 0.00011 0.01703 D19 -0.02616 -0.00000 -0.00021 0.00012 -0.00010 -0.02626 D20 -3.13637 0.00000 -0.00016 0.00016 -0.00001 -3.13637 D21 3.11012 -0.00000 -0.00021 0.00004 -0.00017 3.10995 D22 -0.00008 0.00000 -0.00016 0.00008 -0.00008 -0.00016 D23 0.01087 0.00000 0.00006 0.00002 0.00008 0.01094 D24 3.12128 -0.00000 0.00001 -0.00003 -0.00001 3.12126 D25 -2.90052 0.00001 0.00009 0.00012 0.00022 -2.90030 D26 -0.73656 -0.00001 -0.00020 -0.00004 -0.00024 -0.73680 D27 0.27047 0.00001 0.00014 0.00016 0.00030 0.27077 D28 2.43443 -0.00001 -0.00015 0.00000 -0.00016 2.43427 D29 0.01139 0.00000 0.00006 -0.00006 -0.00001 0.01139 D30 -3.13913 -0.00000 0.00003 -0.00010 -0.00007 -3.13920 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004902 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-3.645470D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003621 -0.035959 0.127850 2 6 0 0.025342 0.004682 1.608259 3 6 0 1.216895 0.231253 2.290921 4 6 0 1.201826 0.240690 3.681861 5 6 0 0.003758 0.002153 4.369592 6 6 0 -1.237480 -0.225695 3.735742 7 6 0 -1.164911 -0.206130 2.341118 8 1 0 -2.072904 -0.369974 1.758642 9 7 0 0.024576 0.025888 5.793204 10 1 0 -0.842450 -0.384713 6.125482 11 1 0 0.829101 -0.438269 6.199670 12 1 0 2.127111 0.439683 4.221740 13 1 0 2.139821 0.403723 1.751033 14 9 0 1.186612 0.282351 -0.460572 15 9 0 -0.920348 0.816229 -0.428290 16 9 0 -0.335707 -1.265582 -0.386001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481249 0.000000 3 C 2.497987 1.391820 0.000000 4 C 3.763062 2.395755 1.391054 0.000000 5 C 4.241920 2.761419 2.417657 1.401871 0.000000 6 C 3.817760 2.484749 2.884488 2.484076 1.412216 7 C 2.505216 1.413587 2.422154 2.756572 2.350293 8 H 2.655745 2.136731 3.386381 3.846498 3.356794 9 N 5.665762 4.184999 3.705373 2.426896 1.423962 10 H 6.066041 4.616275 4.395927 3.246764 1.987179 11 H 6.141846 4.682231 3.984591 2.634249 2.055321 12 H 4.639633 3.381855 2.144761 1.089596 2.172997 13 H 2.724406 2.156535 1.083059 2.152791 3.403068 14 F 1.365363 2.388663 2.752134 4.142671 4.980777 15 F 1.369637 2.387565 3.507722 4.661353 4.953420 16 F 1.373425 2.391861 3.437586 4.602213 4.933361 6 7 8 9 10 6 C 0.000000 7 C 1.396648 0.000000 8 H 2.151203 1.091135 0.000000 9 N 2.426773 3.658635 4.564408 0.000000 10 H 2.427384 3.802273 4.536907 1.015252 0.000000 11 H 3.222869 4.349528 5.305566 1.013862 1.674054 12 H 3.464014 3.845936 4.935841 2.657325 3.622451 13 H 3.967543 3.411946 4.283190 4.577790 5.352698 14 F 4.872719 3.690223 3.996860 6.365989 6.923740 15 F 4.304108 2.962204 2.741922 6.342280 6.663352 16 F 4.345495 3.040920 2.901631 6.322995 6.590306 11 12 13 14 15 11 H 0.000000 12 H 2.523456 0.000000 13 H 4.713523 2.471002 0.000000 14 F 6.708646 4.778425 2.411335 0.000000 15 F 6.968801 5.572394 3.779451 2.173787 0.000000 16 F 6.738863 5.495878 3.671748 2.172352 2.162760 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823869 -0.002293 0.007379 2 6 0 -0.342992 -0.011541 -0.024559 3 6 0 0.361390 -1.211954 -0.028720 4 6 0 1.751889 -1.173836 -0.038174 5 6 0 2.417502 0.059818 -0.020900 6 6 0 1.761056 1.310185 -0.024456 7 6 0 0.368019 1.210186 -0.033036 8 1 0 -0.230954 2.122203 -0.038642 9 7 0 3.841363 0.060637 -0.037806 10 1 0 4.156448 0.993833 0.208370 11 1 0 4.259355 -0.638319 0.566065 12 1 0 2.308751 -2.110028 -0.064052 13 1 0 -0.161515 -2.160417 -0.030948 14 9 0 -2.389918 -1.241004 -0.089574 15 9 0 -2.391479 0.733518 -0.998756 16 9 0 -2.349669 0.539139 1.154846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8487221 0.6304889 0.5683419 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.4731636916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.10D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000552 -0.000017 0.000001 Ang= -0.06 deg. 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) = -624.228867551 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000412 -0.000014439 0.000006264 2 6 -0.000017126 0.000001398 -0.000001465 3 6 0.000009412 -0.000006530 0.000007877 4 6 -0.000002666 0.000005482 -0.000008579 5 6 -0.000001380 -0.000005761 -0.000000669 6 6 -0.000000852 -0.000000200 0.000011239 7 6 0.000006307 0.000002104 -0.000005505 8 1 0.000002177 -0.000000348 0.000001180 9 7 -0.000000820 0.000006463 0.000003785 10 1 0.000003021 -0.000001361 -0.000001878 11 1 -0.000003579 -0.000001468 -0.000001376 12 1 -0.000000946 -0.000000144 0.000002769 13 1 -0.000000967 -0.000000750 -0.000001628 14 9 -0.000000460 0.000003065 -0.000006780 15 9 0.000003430 0.000001802 -0.000005182 16 9 0.000004036 0.000010686 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017126 RMS 0.000005442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010526 RMS 0.000003505 Search for a local minimum. Step number 27 out of a maximum of 81 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 22 23 24 25 26 27 DE= -3.52D-08 DEPred=-3.65D-08 R= 9.67D-01 Trust test= 9.67D-01 RLast= 6.32D-03 DXMaxT set to 2.41D-01 ITU= 0 0 1 -1 1 1 1 -1 1 0 -1 -1 -1 1 -1 1 0 1 1 1 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00025 0.00539 0.01215 0.01495 0.01734 Eigenvalues --- 0.01761 0.01770 0.01792 0.02024 0.02987 Eigenvalues --- 0.03484 0.10030 0.11390 0.14426 0.15525 Eigenvalues --- 0.15907 0.16033 0.16595 0.19868 0.21640 Eigenvalues --- 0.23138 0.23741 0.24516 0.25083 0.26482 Eigenvalues --- 0.27899 0.29182 0.31687 0.31942 0.34293 Eigenvalues --- 0.34746 0.34821 0.36088 0.36856 0.37274 Eigenvalues --- 0.37683 0.39319 0.40964 0.41965 0.43950 Eigenvalues --- 0.47827 0.48546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.65300778D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92799 0.06795 0.02430 -0.04303 0.00098 RFO-DIIS coefs: 0.02478 -0.00297 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024980 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79916 0.00001 0.00001 0.00001 0.00002 2.79918 R2 2.58016 0.00000 0.00001 0.00000 0.00002 2.58018 R3 2.58824 0.00000 -0.00004 0.00003 -0.00001 2.58823 R4 2.59540 -0.00001 0.00001 -0.00003 -0.00001 2.59538 R5 2.63016 0.00001 -0.00000 0.00003 0.00003 2.63018 R6 2.67129 -0.00000 -0.00001 -0.00001 -0.00002 2.67127 R7 2.62871 -0.00000 -0.00000 -0.00002 -0.00002 2.62869 R8 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R9 2.64915 0.00000 0.00000 0.00000 0.00001 2.64916 R10 2.05904 0.00000 -0.00000 0.00000 0.00000 2.05904 R11 2.66870 -0.00000 -0.00002 -0.00000 -0.00002 2.66868 R12 2.69090 0.00000 0.00003 0.00000 0.00003 2.69093 R13 2.63928 0.00001 0.00001 0.00002 0.00003 2.63931 R14 2.06195 -0.00000 -0.00001 -0.00000 -0.00001 2.06194 R15 1.91855 -0.00000 0.00000 0.00000 0.00000 1.91855 R16 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A1 1.99027 0.00001 -0.00001 0.00002 0.00001 1.99028 A2 1.98432 0.00000 -0.00001 0.00000 -0.00000 1.98431 A3 1.98583 0.00001 0.00000 0.00003 0.00003 1.98586 A4 1.83736 -0.00001 0.00000 -0.00003 -0.00002 1.83734 A5 1.83202 -0.00001 -0.00001 -0.00002 -0.00003 1.83199 A6 1.81656 -0.00000 0.00002 -0.00001 0.00000 1.81656 A7 2.10762 -0.00001 -0.00004 -0.00001 -0.00004 2.10758 A8 2.09161 0.00001 0.00003 0.00002 0.00005 2.09166 A9 2.08386 -0.00000 0.00001 -0.00002 -0.00001 2.08385 A10 2.07404 -0.00000 -0.00000 -0.00000 -0.00000 2.07404 A11 2.10710 -0.00000 -0.00000 -0.00002 -0.00002 2.10708 A12 2.10203 0.00000 0.00001 0.00002 0.00002 2.10205 A13 2.09283 0.00000 -0.00000 0.00001 0.00001 2.09284 A14 2.08000 0.00000 0.00000 0.00002 0.00002 2.08002 A15 2.11034 -0.00000 0.00000 -0.00003 -0.00003 2.11031 A16 2.16327 0.00000 0.00001 -0.00000 0.00000 2.16327 A17 2.06591 0.00000 -0.00001 -0.00000 -0.00001 2.06589 A18 2.05360 -0.00000 0.00001 0.00000 0.00001 2.05361 A19 1.98259 -0.00000 -0.00000 -0.00001 -0.00001 1.98258 A20 2.16945 0.00000 -0.00001 0.00002 0.00001 2.16946 A21 2.03344 -0.00000 0.00000 -0.00000 -0.00000 2.03344 A22 2.08026 -0.00000 0.00000 -0.00001 -0.00001 2.08025 A23 1.88387 -0.00000 -0.00007 0.00001 -0.00006 1.88381 A24 1.98753 -0.00000 -0.00008 0.00001 -0.00006 1.98747 A25 1.94046 -0.00000 -0.00007 -0.00001 -0.00008 1.94039 D1 -0.09685 -0.00000 -0.00060 -0.00003 -0.00063 -0.09748 D2 3.05955 -0.00000 -0.00053 0.00001 -0.00052 3.05903 D3 -2.20361 0.00000 -0.00060 -0.00001 -0.00061 -2.20421 D4 0.95280 0.00000 -0.00053 0.00003 -0.00050 0.95230 D5 2.00391 -0.00000 -0.00062 -0.00002 -0.00064 2.00328 D6 -1.12287 -0.00000 -0.00054 0.00002 -0.00052 -1.12340 D7 -3.12439 -0.00000 0.00004 -0.00005 -0.00002 -3.12441 D8 0.02393 -0.00000 0.00008 0.00001 0.00009 0.02402 D9 0.00246 -0.00000 -0.00004 -0.00009 -0.00013 0.00233 D10 -3.13241 -0.00000 0.00001 -0.00003 -0.00002 -3.13243 D11 3.10865 0.00000 -0.00007 0.00003 -0.00005 3.10860 D12 -0.02417 0.00000 -0.00007 -0.00002 -0.00009 -0.02426 D13 -0.01834 0.00000 -0.00000 0.00006 0.00006 -0.01828 D14 3.13203 0.00000 0.00000 0.00001 0.00002 3.13205 D15 0.01846 0.00000 0.00006 0.00006 0.00012 0.01858 D16 -3.11785 0.00000 0.00006 0.00004 0.00009 -3.11776 D17 -3.12985 0.00000 0.00002 -0.00000 0.00001 -3.12983 D18 0.01703 -0.00000 0.00001 -0.00002 -0.00001 0.01702 D19 -0.02626 -0.00000 -0.00005 0.00000 -0.00005 -0.02631 D20 -3.13637 0.00000 -0.00006 0.00006 -0.00001 -3.13638 D21 3.10995 -0.00000 -0.00004 0.00002 -0.00002 3.10993 D22 -0.00016 0.00000 -0.00005 0.00007 0.00002 -0.00014 D23 0.01094 -0.00000 0.00001 -0.00003 -0.00002 0.01093 D24 3.12126 -0.00000 0.00002 -0.00008 -0.00006 3.12120 D25 -2.90030 0.00000 0.00001 -0.00002 -0.00000 -2.90031 D26 -0.73680 -0.00000 -0.00018 -0.00001 -0.00019 -0.73699 D27 0.27077 0.00000 0.00000 0.00003 0.00004 0.27081 D28 2.43427 -0.00000 -0.00019 0.00004 -0.00015 2.43412 D29 0.01139 0.00000 0.00002 -0.00000 0.00001 0.01140 D30 -3.13920 0.00000 0.00001 0.00005 0.00006 -3.13915 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-3.798670D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4812 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3654 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3696 -DE/DX = 0.0 ! ! R4 R(1,16) 1.3734 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3918 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4136 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3911 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0831 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4019 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0896 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4122 -DE/DX = 0.0 ! ! R12 R(5,9) 1.424 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0911 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0153 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0139 -DE/DX = 0.0 ! ! A1 A(2,1,14) 114.0339 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.6929 -DE/DX = 0.0 ! ! A3 A(2,1,16) 113.7795 -DE/DX = 0.0 ! ! A4 A(14,1,15) 105.2732 -DE/DX = 0.0 ! ! A5 A(14,1,16) 104.967 -DE/DX = 0.0 ! ! A6 A(15,1,16) 104.0812 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7577 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.8407 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3962 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.8339 -DE/DX = 0.0 ! ! A11 A(2,3,13) 120.7277 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.4372 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9104 -DE/DX = 0.0 ! ! A14 A(3,4,12) 119.1754 -DE/DX = 0.0 ! ! A15 A(5,4,12) 120.9135 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.9463 -DE/DX = 0.0 ! ! A17 A(4,5,9) 118.3678 -DE/DX = 0.0 ! ! A18 A(6,5,9) 117.6625 -DE/DX = 0.0 ! ! A19 A(5,6,7) 113.5941 -DE/DX = 0.0 ! ! A20 A(2,7,6) 124.3001 -DE/DX = 0.0 ! ! A21 A(2,7,8) 116.5077 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.1903 -DE/DX = 0.0 ! ! A23 A(5,9,10) 107.9375 -DE/DX = 0.0 ! ! A24 A(5,9,11) 113.8773 -DE/DX = 0.0 ! ! A25 A(10,9,11) 111.1804 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -5.5492 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 175.2994 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -126.2573 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 54.5913 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 114.8156 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -64.3358 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.0144 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 1.3711 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1407 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) -179.4738 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.1123 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.3848 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -1.0507 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.4522 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.0574 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) -178.6399 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) -179.327 -DE/DX = 0.0 ! ! D18 D(13,3,4,12) 0.9757 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -1.5047 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) -179.701 -DE/DX = 0.0 ! ! D21 D(12,4,5,6) 178.1873 -DE/DX = 0.0 ! ! D22 D(12,4,5,9) -0.0091 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.6271 -DE/DX = 0.0 ! ! D24 D(9,5,6,7) 178.8352 -DE/DX = 0.0 ! ! D25 D(4,5,9,10) -166.1752 -DE/DX = 0.0 ! ! D26 D(4,5,9,11) -42.2157 -DE/DX = 0.0 ! ! D27 D(6,5,9,10) 15.5141 -DE/DX = 0.0 ! ! D28 D(6,5,9,11) 139.4736 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.6524 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.8632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003621 -0.035959 0.127850 2 6 0 0.025342 0.004682 1.608259 3 6 0 1.216895 0.231253 2.290921 4 6 0 1.201826 0.240690 3.681861 5 6 0 0.003758 0.002153 4.369592 6 6 0 -1.237480 -0.225695 3.735742 7 6 0 -1.164911 -0.206130 2.341118 8 1 0 -2.072904 -0.369974 1.758642 9 7 0 0.024576 0.025888 5.793204 10 1 0 -0.842450 -0.384713 6.125482 11 1 0 0.829101 -0.438269 6.199670 12 1 0 2.127111 0.439683 4.221740 13 1 0 2.139821 0.403723 1.751033 14 9 0 1.186612 0.282351 -0.460572 15 9 0 -0.920348 0.816229 -0.428290 16 9 0 -0.335707 -1.265582 -0.386001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481249 0.000000 3 C 2.497987 1.391820 0.000000 4 C 3.763062 2.395755 1.391054 0.000000 5 C 4.241920 2.761419 2.417657 1.401871 0.000000 6 C 3.817760 2.484749 2.884488 2.484076 1.412216 7 C 2.505216 1.413587 2.422154 2.756572 2.350293 8 H 2.655745 2.136731 3.386381 3.846498 3.356794 9 N 5.665762 4.184999 3.705373 2.426896 1.423962 10 H 6.066041 4.616275 4.395927 3.246764 1.987179 11 H 6.141846 4.682231 3.984591 2.634249 2.055321 12 H 4.639633 3.381855 2.144761 1.089596 2.172997 13 H 2.724406 2.156535 1.083059 2.152791 3.403068 14 F 1.365363 2.388663 2.752134 4.142671 4.980777 15 F 1.369637 2.387565 3.507722 4.661353 4.953420 16 F 1.373425 2.391861 3.437586 4.602213 4.933361 6 7 8 9 10 6 C 0.000000 7 C 1.396648 0.000000 8 H 2.151203 1.091135 0.000000 9 N 2.426773 3.658635 4.564408 0.000000 10 H 2.427384 3.802273 4.536907 1.015252 0.000000 11 H 3.222869 4.349528 5.305566 1.013862 1.674054 12 H 3.464014 3.845936 4.935841 2.657325 3.622451 13 H 3.967543 3.411946 4.283190 4.577790 5.352698 14 F 4.872719 3.690223 3.996860 6.365989 6.923740 15 F 4.304108 2.962204 2.741922 6.342280 6.663352 16 F 4.345495 3.040920 2.901631 6.322995 6.590306 11 12 13 14 15 11 H 0.000000 12 H 2.523456 0.000000 13 H 4.713523 2.471002 0.000000 14 F 6.708646 4.778425 2.411335 0.000000 15 F 6.968801 5.572394 3.779451 2.173787 0.000000 16 F 6.738863 5.495878 3.671748 2.172352 2.162760 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823869 -0.002293 0.007379 2 6 0 -0.342992 -0.011541 -0.024559 3 6 0 0.361390 -1.211954 -0.028720 4 6 0 1.751889 -1.173836 -0.038174 5 6 0 2.417502 0.059818 -0.020900 6 6 0 1.761056 1.310185 -0.024456 7 6 0 0.368019 1.210186 -0.033036 8 1 0 -0.230954 2.122203 -0.038642 9 7 0 3.841363 0.060637 -0.037806 10 1 0 4.156448 0.993833 0.208370 11 1 0 4.259355 -0.638319 0.566065 12 1 0 2.308751 -2.110028 -0.064052 13 1 0 -0.161515 -2.160417 -0.030948 14 9 0 -2.389918 -1.241004 -0.089574 15 9 0 -2.391479 0.733518 -0.998756 16 9 0 -2.349669 0.539139 1.154846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8487221 0.6304889 0.5683419 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -24.57793 -24.57086 -24.56938 -14.16162 -10.28293 Alpha occ. eigenvalues -- -10.04210 -10.02761 -10.02700 -10.01583 -10.00618 Alpha occ. eigenvalues -- -9.95188 -1.17179 -1.08837 -1.08104 -0.75606 Alpha occ. eigenvalues -- -0.69382 -0.61459 -0.57285 -0.54402 -0.46731 Alpha occ. eigenvalues -- -0.46423 -0.45330 -0.43574 -0.39190 -0.35337 Alpha occ. eigenvalues -- -0.35066 -0.33747 -0.33359 -0.29851 -0.29561 Alpha occ. eigenvalues -- -0.28952 -0.27730 -0.26527 -0.26021 -0.23426 Alpha occ. eigenvalues -- -0.22209 -0.19252 -0.16086 -0.08902 -0.05682 Alpha occ. eigenvalues -- -0.01150 Alpha virt. eigenvalues -- 0.11380 0.12732 0.13575 0.14037 0.14788 Alpha virt. eigenvalues -- 0.15540 0.16079 0.16267 0.18265 0.18872 Alpha virt. eigenvalues -- 0.19330 0.19984 0.21375 0.21605 0.23647 Alpha virt. eigenvalues -- 0.24058 0.24582 0.24927 0.25599 0.25990 Alpha virt. eigenvalues -- 0.26807 0.27480 0.28272 0.28572 0.29121 Alpha virt. eigenvalues -- 0.29351 0.30663 0.30780 0.31401 0.32423 Alpha virt. eigenvalues -- 0.33100 0.33531 0.34345 0.34684 0.35128 Alpha virt. eigenvalues -- 0.35470 0.36301 0.36551 0.37112 0.37828 Alpha virt. eigenvalues -- 0.39050 0.39500 0.39811 0.40436 0.41541 Alpha virt. eigenvalues -- 0.42643 0.44383 0.45518 0.45878 0.46963 Alpha virt. eigenvalues -- 0.48113 0.49014 0.49616 0.50344 0.50941 Alpha virt. eigenvalues -- 0.53705 0.54656 0.55268 0.56528 0.57952 Alpha virt. eigenvalues -- 0.61808 0.63036 0.64194 0.64357 0.67183 Alpha virt. eigenvalues -- 0.68099 0.69452 0.70251 0.70921 0.71966 Alpha virt. eigenvalues -- 0.72639 0.73578 0.73882 0.75813 0.76924 Alpha virt. eigenvalues -- 0.77589 0.78768 0.79890 0.81606 0.82565 Alpha virt. eigenvalues -- 0.83851 0.84101 0.85250 0.86673 0.87348 Alpha virt. eigenvalues -- 0.88160 0.89079 0.90816 0.91814 0.93406 Alpha virt. eigenvalues -- 0.94256 0.95260 0.96000 0.97478 0.99016 Alpha virt. eigenvalues -- 0.99309 1.00683 1.02554 1.02931 1.04550 Alpha virt. eigenvalues -- 1.04858 1.06629 1.12110 1.15176 1.18319 Alpha virt. eigenvalues -- 1.20021 1.20468 1.25153 1.26245 1.29596 Alpha virt. eigenvalues -- 1.30668 1.33802 1.35407 1.37497 1.39065 Alpha virt. eigenvalues -- 1.39784 1.41455 1.43461 1.44444 1.46701 Alpha virt. eigenvalues -- 1.47423 1.48837 1.50041 1.50380 1.52480 Alpha virt. eigenvalues -- 1.53498 1.54958 1.55293 1.56843 1.57218 Alpha virt. eigenvalues -- 1.58401 1.60770 1.61249 1.62356 1.63694 Alpha virt. eigenvalues -- 1.64556 1.65915 1.67918 1.69976 1.78959 Alpha virt. eigenvalues -- 1.79481 1.81624 1.82055 1.83791 1.87033 Alpha virt. eigenvalues -- 1.90939 1.94096 1.98217 2.03421 2.04331 Alpha virt. eigenvalues -- 2.05512 2.07535 2.08169 2.10707 2.10833 Alpha virt. eigenvalues -- 2.13205 2.13607 2.18597 2.19914 2.26828 Alpha virt. eigenvalues -- 2.27823 2.29399 2.29660 2.32105 2.36365 Alpha virt. eigenvalues -- 2.42073 2.44138 2.45327 2.48934 2.60528 Alpha virt. eigenvalues -- 2.61705 2.67794 2.68607 2.69272 2.71284 Alpha virt. eigenvalues -- 2.74808 2.76512 2.77854 2.82059 2.83254 Alpha virt. eigenvalues -- 2.87157 2.89858 2.92528 2.95226 2.98519 Alpha virt. eigenvalues -- 2.99391 3.01455 3.04991 3.11051 3.12103 Alpha virt. eigenvalues -- 3.20564 3.23103 3.25831 3.29421 3.31019 Alpha virt. eigenvalues -- 3.31528 3.34367 3.36428 3.37596 3.42798 Alpha virt. eigenvalues -- 3.45880 3.47053 3.49368 3.51533 3.56247 Alpha virt. eigenvalues -- 3.57108 3.58299 3.59432 3.62187 3.62622 Alpha virt. eigenvalues -- 3.65902 3.66435 3.68182 3.70675 3.73361 Alpha virt. eigenvalues -- 3.75883 3.76372 3.77321 3.78853 3.80269 Alpha virt. eigenvalues -- 3.82326 3.84946 3.86386 3.89615 3.95171 Alpha virt. eigenvalues -- 3.95608 3.98712 4.02323 4.07361 4.10413 Alpha virt. eigenvalues -- 4.12388 4.15460 4.21011 4.23672 4.27522 Alpha virt. eigenvalues -- 4.32012 4.32592 4.37537 4.47091 4.60575 Alpha virt. eigenvalues -- 4.80094 4.89663 4.97091 5.00488 5.13830 Alpha virt. eigenvalues -- 5.16556 5.23072 5.30237 5.39187 5.47270 Alpha virt. eigenvalues -- 5.49151 6.45494 6.49066 6.51498 6.52768 Alpha virt. eigenvalues -- 6.55226 6.58802 6.63418 6.80746 6.88453 Alpha virt. eigenvalues -- 9.14361 9.16374 9.17654 9.26908 9.28216 Alpha virt. eigenvalues -- 9.28618 9.30130 9.37552 9.41139 9.58485 Alpha virt. eigenvalues -- 9.71224 9.72603 9.79313 9.89539 9.95197 Alpha virt. eigenvalues -- 23.80518 24.00100 24.16028 24.19519 24.23559 Alpha virt. eigenvalues -- 24.24057 24.32358 35.84098 66.95493 66.98320 Alpha virt. eigenvalues -- 67.02777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.389578 -0.814690 0.978737 0.376632 -0.193770 0.046802 2 C -0.814690 11.984195 -2.326907 -0.584206 -1.383878 0.016168 3 C 0.978737 -2.326907 16.448242 -2.913683 1.068081 -1.749297 4 C 0.376632 -0.584206 -2.913683 10.548143 -1.046824 -1.403197 5 C -0.193770 -1.383878 1.068081 -1.046824 7.633247 0.416764 6 C 0.046802 0.016168 -1.749297 -1.403197 0.416764 10.139867 7 C -1.254505 -1.295095 -5.001344 1.766373 -0.413146 -2.539219 8 H -0.022258 -0.047227 0.085453 -0.075441 0.044968 0.082308 9 N 0.016314 0.069948 -0.076570 -0.595973 0.062582 0.377364 10 H -0.000320 -0.008850 -0.008795 0.168803 -0.027131 -0.099745 11 H 0.001602 -0.002711 0.005769 -0.103682 0.049357 0.052829 12 H 0.001911 0.024996 -0.023340 0.312064 0.005548 0.056063 13 H -0.005105 -0.045998 0.387845 -0.027279 0.011001 -0.009075 14 F 0.073039 0.095502 -0.324543 0.040876 -0.000048 -0.015492 15 F 0.238032 -0.037145 0.023374 0.010336 -0.004610 0.043047 16 F 0.178323 0.141025 -0.006573 -0.006688 0.000101 -0.011114 7 8 9 10 11 12 1 C -1.254505 -0.022258 0.016314 -0.000320 0.001602 0.001911 2 C -1.295095 -0.047227 0.069948 -0.008850 -0.002711 0.024996 3 C -5.001344 0.085453 -0.076570 -0.008795 0.005769 -0.023340 4 C 1.766373 -0.075441 -0.595973 0.168803 -0.103682 0.312064 5 C -0.413146 0.044968 0.062582 -0.027131 0.049357 0.005548 6 C -2.539219 0.082308 0.377364 -0.099745 0.052829 0.056063 7 C 15.497233 0.184944 -0.259175 0.030405 0.008174 -0.067992 8 H 0.184944 0.682544 0.002452 -0.000393 0.000017 0.000247 9 N -0.259175 0.002452 7.176667 0.320366 0.302191 0.001413 10 H 0.030405 -0.000393 0.320366 0.455926 -0.037940 -0.000945 11 H 0.008174 0.000017 0.302191 -0.037940 0.545727 0.005104 12 H -0.067992 0.000247 0.001413 -0.000945 0.005104 0.662326 13 H 0.013064 -0.000522 -0.001306 0.000046 -0.000048 -0.007160 14 F 0.254104 0.000025 -0.000179 0.000001 0.000002 -0.000029 15 F -0.126107 0.002709 0.000100 -0.000000 0.000002 0.000022 16 F -0.134243 0.001229 -0.000194 0.000002 -0.000001 0.000026 13 14 15 16 1 C -0.005105 0.073039 0.238032 0.178323 2 C -0.045998 0.095502 -0.037145 0.141025 3 C 0.387845 -0.324543 0.023374 -0.006573 4 C -0.027279 0.040876 0.010336 -0.006688 5 C 0.011001 -0.000048 -0.004610 0.000101 6 C -0.009075 -0.015492 0.043047 -0.011114 7 C 0.013064 0.254104 -0.126107 -0.134243 8 H -0.000522 0.000025 0.002709 0.001229 9 N -0.001306 -0.000179 0.000100 -0.000194 10 H 0.000046 0.000001 -0.000000 0.000002 11 H -0.000048 0.000002 0.000002 -0.000001 12 H -0.007160 -0.000029 0.000022 0.000026 13 H 0.620441 0.006323 0.000219 0.000165 14 F 0.006323 9.256409 0.001949 -0.004896 15 F 0.000219 0.001949 9.189210 -0.023683 16 F 0.000165 -0.004896 -0.023683 9.180340 Mulliken charges: 1 1 C 0.989678 2 C 0.214873 3 C -0.566450 4 C -0.466252 5 C -0.222243 6 C 0.595927 7 C -0.663471 8 H 0.058945 9 N -0.395999 10 H 0.208572 11 H 0.173609 12 H 0.029743 13 H 0.057391 14 F -0.383046 15 F -0.317457 16 F -0.313820 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.989678 2 C 0.214873 3 C -0.509059 4 C -0.436509 5 C -0.222243 6 C 0.595927 7 C -0.604526 9 N -0.013818 14 F -0.383046 15 F -0.317457 16 F -0.313820 Electronic spatial extent (au): = 1909.6867 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1941 Y= -4.2383 Z= 1.0775 Tot= 5.4155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.8269 YY= -76.6909 ZZ= -71.2668 XY= -9.4337 XZ= 5.4790 YZ= -0.3578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2320 YY= 2.9040 ZZ= 8.3281 XY= -9.4337 XZ= 5.4790 YZ= -0.3578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.0415 YYY= -31.2972 ZZZ= 1.1204 XYY= -38.3485 XXY= -23.3795 XXZ= 24.4606 XZZ= -23.3464 YZZ= -5.1676 YYZ= 1.0143 XYZ= -1.5258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2020.6045 YYYY= -503.1515 ZZZZ= -159.7487 XXXY= -57.8359 XXXZ= 111.8159 YYYX= -77.9918 YYYZ= -0.1167 ZZZX= 5.5763 ZZZY= -0.8335 XXYY= -432.8301 XXZZ= -366.9947 YYZZ= -111.4899 XXYZ= -6.8445 YYXZ= 2.3114 ZZXY= -6.9658 N-N= 5.994731636916D+02 E-N=-2.681957554145D+03 KE= 6.221011842181D+02 B after Tr= 0.007614 0.071911 -0.066201 Rot= 0.990552 -0.007790 0.002637 -0.136890 Ang= -15.76 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,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 N,5,B8,6,A7,7,D6,0 H,9,B9,5,A8,6,D7,0 H,9,B10,5,A9,6,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,2,A11,7,D10,0 F,1,B13,2,A12,3,D11,0 F,1,B14,2,A13,3,D12,0 F,1,B15,2,A14,3,D13,0 Variables: B1=1.48124946 B2=1.39181988 B3=1.39105405 B4=1.40187057 B5=1.41221595 B6=1.41358674 B7=1.09113454 B8=1.4239616 B9=1.01525157 B10=1.01386247 B11=1.08959557 B12=1.0830587 B13=1.36536344 B14=1.36963673 B15=1.37342489 A1=120.75774159 A2=118.83388984 A3=119.91036388 A4=123.9463051 A5=119.3961975 A6=116.50774416 A7=117.66247565 A8=107.93752266 A9=113.87731745 A10=120.91350145 A11=120.7277314 A12=114.03393953 A13=113.69293282 A14=113.77951086 D1=-179.01443555 D2=1.05739522 D3=-1.50465024 D4=0.14067946 D5=179.45224891 D6=178.83522691 D7=15.51406685 D8=139.4736156 D9=178.18727481 D10=-179.47378973 D11=-5.5491707 D12=-126.25728093 D13=114.81560963 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C7H5F3N1(1-)\BESSELMAN \25-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H 5NF3(-1) para benzyne + NH2 anion\\-1,1\C,-0.003621203,-0.0359587552,0 .1278499856\C,0.0253416122,0.0046824629,1.6082585094\C,1.2168954341,0. 2312534113,2.2909206993\C,1.201826465,0.2406902363,3.6818611186\C,0.00 37584582,0.0021529134,4.3695922274\C,-1.2374801333,-0.2256952802,3.735 7422026\C,-1.1649113785,-0.2061299381,2.3411182662\H,-2.072904262,-0.3 699736206,1.7586418678\N,0.0245760341,0.0258879073,5.793203801\H,-0.84 24500377,-0.384712655,6.1254818731\H,0.8291014147,-0.4382689886,6.1996 695307\H,2.1271106446,0.4396826989,4.2217404488\H,2.1398209987,0.40372 31679,1.7510330008\F,1.1866121477,0.2823510863,-0.4605722713\F,-0.9203 483205,0.8162290857,-0.4282903391\F,-0.3357070033,-1.2655815478,-0.386 0009147\\Version=ES64L-G16RevC.01\State=1-A\HF=-624.2288676\RMSD=3.734 e-09\RMSF=5.442e-06\Dipole=1.6947833,-0.1191701,-1.2856822\Quadrupole= 2.6505153,5.9340498,-8.5845651,-0.9807995,7.4533186,-2.7825442\PG=C01 [X(C7H5F3N1)]\\@ The archive entry for this job was punched. I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 3 hours 11 minutes 34.7 seconds. Elapsed time: 0 days 3 hours 12 minutes 14.6 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 10:32:40 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" ------------------------------------ C7H5NF3(-1) para benzyne + NH2 anion ------------------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.003621203,-0.0359587552,0.1278499856 C,0,0.0253416122,0.0046824629,1.6082585094 C,0,1.2168954341,0.2312534113,2.2909206993 C,0,1.201826465,0.2406902363,3.6818611186 C,0,0.0037584582,0.0021529134,4.3695922274 C,0,-1.2374801333,-0.2256952802,3.7357422026 C,0,-1.1649113785,-0.2061299381,2.3411182662 H,0,-2.072904262,-0.3699736206,1.7586418678 N,0,0.0245760341,0.0258879073,5.793203801 H,0,-0.8424500377,-0.384712655,6.1254818731 H,0,0.8291014147,-0.4382689886,6.1996695307 H,0,2.1271106446,0.4396826989,4.2217404488 H,0,2.1398209987,0.4037231679,1.7510330008 F,0,1.1866121477,0.2823510863,-0.4605722713 F,0,-0.9203483205,0.8162290857,-0.4282903391 F,0,-0.3357070033,-1.2655815478,-0.3860009147 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4812 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.3654 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3696 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.3734 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3918 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4136 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3911 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0831 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4019 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4122 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.424 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3966 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0153 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0139 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 114.0339 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 113.6929 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 113.7795 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 105.2732 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 104.967 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 104.0812 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7577 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.8407 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.3962 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.8339 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 120.7277 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.4372 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.9104 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 119.1754 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 120.9135 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 123.9463 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 118.3678 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 117.6625 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 113.5941 calculate D2E/DX2 analytically ! ! A20 A(2,7,6) 124.3001 calculate D2E/DX2 analytically ! ! A21 A(2,7,8) 116.5077 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.1903 calculate D2E/DX2 analytically ! ! A23 A(5,9,10) 107.9375 calculate D2E/DX2 analytically ! ! A24 A(5,9,11) 113.8773 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 111.1804 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -5.5492 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) 175.2994 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -126.2573 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 54.5913 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 114.8156 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -64.3358 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.0144 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) 1.3711 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.1407 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,13) -179.4738 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 178.1123 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.3848 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -1.0507 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.4522 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 1.0574 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,12) -178.6399 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,5) -179.327 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,12) 0.9757 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -1.5047 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,9) -179.701 calculate D2E/DX2 analytically ! ! D21 D(12,4,5,6) 178.1873 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,9) -0.0091 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.6271 calculate D2E/DX2 analytically ! ! D24 D(9,5,6,7) 178.8352 calculate D2E/DX2 analytically ! ! D25 D(4,5,9,10) -166.1752 calculate D2E/DX2 analytically ! ! D26 D(4,5,9,11) -42.2157 calculate D2E/DX2 analytically ! ! D27 D(6,5,9,10) 15.5141 calculate D2E/DX2 analytically ! ! D28 D(6,5,9,11) 139.4736 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,2) 0.6524 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) -179.8632 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003621 -0.035959 0.127850 2 6 0 0.025342 0.004682 1.608259 3 6 0 1.216895 0.231253 2.290921 4 6 0 1.201826 0.240690 3.681861 5 6 0 0.003758 0.002153 4.369592 6 6 0 -1.237480 -0.225695 3.735742 7 6 0 -1.164911 -0.206130 2.341118 8 1 0 -2.072904 -0.369974 1.758642 9 7 0 0.024576 0.025888 5.793204 10 1 0 -0.842450 -0.384713 6.125482 11 1 0 0.829101 -0.438269 6.199670 12 1 0 2.127111 0.439683 4.221740 13 1 0 2.139821 0.403723 1.751033 14 9 0 1.186612 0.282351 -0.460572 15 9 0 -0.920348 0.816229 -0.428290 16 9 0 -0.335707 -1.265582 -0.386001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481249 0.000000 3 C 2.497987 1.391820 0.000000 4 C 3.763062 2.395755 1.391054 0.000000 5 C 4.241920 2.761419 2.417657 1.401871 0.000000 6 C 3.817760 2.484749 2.884488 2.484076 1.412216 7 C 2.505216 1.413587 2.422154 2.756572 2.350293 8 H 2.655745 2.136731 3.386381 3.846498 3.356794 9 N 5.665762 4.184999 3.705373 2.426896 1.423962 10 H 6.066041 4.616275 4.395927 3.246764 1.987179 11 H 6.141846 4.682231 3.984591 2.634249 2.055321 12 H 4.639633 3.381855 2.144761 1.089596 2.172997 13 H 2.724406 2.156535 1.083059 2.152791 3.403068 14 F 1.365363 2.388663 2.752134 4.142671 4.980777 15 F 1.369637 2.387565 3.507722 4.661353 4.953420 16 F 1.373425 2.391861 3.437586 4.602213 4.933361 6 7 8 9 10 6 C 0.000000 7 C 1.396648 0.000000 8 H 2.151203 1.091135 0.000000 9 N 2.426773 3.658635 4.564408 0.000000 10 H 2.427384 3.802273 4.536907 1.015252 0.000000 11 H 3.222869 4.349528 5.305566 1.013862 1.674054 12 H 3.464014 3.845936 4.935841 2.657325 3.622451 13 H 3.967543 3.411946 4.283190 4.577790 5.352698 14 F 4.872719 3.690223 3.996860 6.365989 6.923740 15 F 4.304108 2.962204 2.741922 6.342280 6.663352 16 F 4.345495 3.040920 2.901631 6.322995 6.590306 11 12 13 14 15 11 H 0.000000 12 H 2.523456 0.000000 13 H 4.713523 2.471002 0.000000 14 F 6.708646 4.778425 2.411335 0.000000 15 F 6.968801 5.572394 3.779451 2.173787 0.000000 16 F 6.738863 5.495878 3.671748 2.172352 2.162760 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823869 -0.002293 0.007379 2 6 0 -0.342992 -0.011541 -0.024559 3 6 0 0.361390 -1.211954 -0.028720 4 6 0 1.751889 -1.173836 -0.038174 5 6 0 2.417502 0.059818 -0.020900 6 6 0 1.761056 1.310185 -0.024456 7 6 0 0.368019 1.210186 -0.033036 8 1 0 -0.230954 2.122203 -0.038642 9 7 0 3.841363 0.060637 -0.037806 10 1 0 4.156448 0.993833 0.208370 11 1 0 4.259355 -0.638319 0.566065 12 1 0 2.308751 -2.110028 -0.064052 13 1 0 -0.161515 -2.160417 -0.030948 14 9 0 -2.389918 -1.241004 -0.089574 15 9 0 -2.391479 0.733518 -0.998756 16 9 0 -2.349669 0.539139 1.154846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8487221 0.6304889 0.5683419 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.4731636916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 2.10D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164710/Gau-484853.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -624.228867551 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 327 NOA= 41 NOB= 41 NVA= 286 NVB= 286 **** Warning!!: The largest alpha MO coefficient is 0.17092260D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.30D-14 1.96D-09 XBig12= 2.10D+02 8.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-14 1.96D-09 XBig12= 6.85D+01 2.28D+00. 48 vectors produced by pass 2 Test12= 2.30D-14 1.96D-09 XBig12= 1.05D+00 1.74D-01. 48 vectors produced by pass 3 Test12= 2.30D-14 1.96D-09 XBig12= 1.16D-02 1.31D-02. 48 vectors produced by pass 4 Test12= 2.30D-14 1.96D-09 XBig12= 6.82D-05 7.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-14 1.96D-09 XBig12= 1.79D-07 4.86D-05. 25 vectors produced by pass 6 Test12= 2.30D-14 1.96D-09 XBig12= 3.50D-10 2.33D-06. 3 vectors produced by pass 7 Test12= 2.30D-14 1.96D-09 XBig12= 5.66D-13 1.00D-07. 1 vectors produced by pass 8 Test12= 2.30D-14 1.96D-09 XBig12= 8.64D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.99D-15 Solved reduced A of dimension 317 with 51 vectors. Isotropic polarizability for W= 0.000000 119.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -24.57793 -24.57086 -24.56938 -14.16162 -10.28293 Alpha occ. eigenvalues -- -10.04210 -10.02761 -10.02700 -10.01583 -10.00618 Alpha occ. eigenvalues -- -9.95188 -1.17179 -1.08837 -1.08104 -0.75606 Alpha occ. eigenvalues -- -0.69382 -0.61459 -0.57285 -0.54402 -0.46731 Alpha occ. eigenvalues -- -0.46423 -0.45330 -0.43574 -0.39190 -0.35337 Alpha occ. eigenvalues -- -0.35066 -0.33747 -0.33359 -0.29851 -0.29561 Alpha occ. eigenvalues -- -0.28952 -0.27730 -0.26527 -0.26021 -0.23426 Alpha occ. eigenvalues -- -0.22209 -0.19252 -0.16086 -0.08902 -0.05682 Alpha occ. eigenvalues -- -0.01150 Alpha virt. eigenvalues -- 0.11380 0.12732 0.13575 0.14037 0.14788 Alpha virt. eigenvalues -- 0.15540 0.16079 0.16267 0.18265 0.18872 Alpha virt. eigenvalues -- 0.19330 0.19984 0.21375 0.21605 0.23647 Alpha virt. eigenvalues -- 0.24058 0.24582 0.24927 0.25599 0.25990 Alpha virt. eigenvalues -- 0.26807 0.27480 0.28272 0.28572 0.29121 Alpha virt. eigenvalues -- 0.29351 0.30663 0.30780 0.31401 0.32423 Alpha virt. eigenvalues -- 0.33100 0.33531 0.34345 0.34684 0.35128 Alpha virt. eigenvalues -- 0.35470 0.36301 0.36551 0.37112 0.37828 Alpha virt. eigenvalues -- 0.39050 0.39500 0.39811 0.40436 0.41541 Alpha virt. eigenvalues -- 0.42643 0.44383 0.45518 0.45878 0.46963 Alpha virt. eigenvalues -- 0.48113 0.49014 0.49616 0.50344 0.50941 Alpha virt. eigenvalues -- 0.53705 0.54656 0.55268 0.56528 0.57952 Alpha virt. eigenvalues -- 0.61808 0.63036 0.64194 0.64357 0.67183 Alpha virt. eigenvalues -- 0.68099 0.69452 0.70251 0.70921 0.71966 Alpha virt. eigenvalues -- 0.72639 0.73578 0.73882 0.75813 0.76924 Alpha virt. eigenvalues -- 0.77589 0.78768 0.79890 0.81606 0.82565 Alpha virt. eigenvalues -- 0.83851 0.84101 0.85250 0.86673 0.87348 Alpha virt. eigenvalues -- 0.88160 0.89079 0.90816 0.91814 0.93406 Alpha virt. eigenvalues -- 0.94256 0.95260 0.96000 0.97478 0.99016 Alpha virt. eigenvalues -- 0.99309 1.00683 1.02554 1.02931 1.04550 Alpha virt. eigenvalues -- 1.04858 1.06629 1.12110 1.15176 1.18319 Alpha virt. eigenvalues -- 1.20021 1.20468 1.25153 1.26245 1.29596 Alpha virt. eigenvalues -- 1.30668 1.33802 1.35407 1.37497 1.39065 Alpha virt. eigenvalues -- 1.39784 1.41455 1.43461 1.44444 1.46701 Alpha virt. eigenvalues -- 1.47423 1.48837 1.50041 1.50380 1.52480 Alpha virt. eigenvalues -- 1.53498 1.54958 1.55293 1.56843 1.57218 Alpha virt. eigenvalues -- 1.58401 1.60770 1.61249 1.62356 1.63694 Alpha virt. eigenvalues -- 1.64556 1.65915 1.67918 1.69976 1.78959 Alpha virt. eigenvalues -- 1.79481 1.81624 1.82055 1.83791 1.87033 Alpha virt. eigenvalues -- 1.90939 1.94096 1.98217 2.03421 2.04331 Alpha virt. eigenvalues -- 2.05512 2.07535 2.08169 2.10707 2.10833 Alpha virt. eigenvalues -- 2.13205 2.13607 2.18597 2.19914 2.26828 Alpha virt. eigenvalues -- 2.27823 2.29399 2.29660 2.32105 2.36365 Alpha virt. eigenvalues -- 2.42073 2.44138 2.45327 2.48934 2.60528 Alpha virt. eigenvalues -- 2.61705 2.67794 2.68607 2.69272 2.71284 Alpha virt. eigenvalues -- 2.74808 2.76512 2.77854 2.82059 2.83254 Alpha virt. eigenvalues -- 2.87157 2.89858 2.92528 2.95226 2.98519 Alpha virt. eigenvalues -- 2.99391 3.01455 3.04991 3.11051 3.12103 Alpha virt. eigenvalues -- 3.20564 3.23103 3.25831 3.29421 3.31019 Alpha virt. eigenvalues -- 3.31528 3.34367 3.36428 3.37596 3.42798 Alpha virt. eigenvalues -- 3.45880 3.47053 3.49368 3.51533 3.56247 Alpha virt. eigenvalues -- 3.57108 3.58299 3.59432 3.62187 3.62622 Alpha virt. eigenvalues -- 3.65902 3.66435 3.68182 3.70675 3.73361 Alpha virt. eigenvalues -- 3.75883 3.76372 3.77321 3.78853 3.80269 Alpha virt. eigenvalues -- 3.82326 3.84946 3.86386 3.89615 3.95171 Alpha virt. eigenvalues -- 3.95608 3.98712 4.02323 4.07361 4.10413 Alpha virt. eigenvalues -- 4.12388 4.15460 4.21011 4.23672 4.27522 Alpha virt. eigenvalues -- 4.32012 4.32592 4.37537 4.47091 4.60575 Alpha virt. eigenvalues -- 4.80094 4.89663 4.97091 5.00488 5.13830 Alpha virt. eigenvalues -- 5.16556 5.23072 5.30237 5.39187 5.47270 Alpha virt. eigenvalues -- 5.49151 6.45494 6.49066 6.51498 6.52768 Alpha virt. eigenvalues -- 6.55226 6.58802 6.63418 6.80746 6.88453 Alpha virt. eigenvalues -- 9.14361 9.16374 9.17654 9.26908 9.28216 Alpha virt. eigenvalues -- 9.28618 9.30130 9.37552 9.41139 9.58485 Alpha virt. eigenvalues -- 9.71224 9.72603 9.79313 9.89539 9.95197 Alpha virt. eigenvalues -- 23.80518 24.00100 24.16028 24.19519 24.23559 Alpha virt. eigenvalues -- 24.24057 24.32358 35.84098 66.95493 66.98320 Alpha virt. eigenvalues -- 67.02777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.389578 -0.814691 0.978737 0.376632 -0.193770 0.046802 2 C -0.814691 11.984196 -2.326907 -0.584206 -1.383878 0.016168 3 C 0.978737 -2.326907 16.448244 -2.913684 1.068081 -1.749297 4 C 0.376632 -0.584206 -2.913684 10.548143 -1.046824 -1.403197 5 C -0.193770 -1.383878 1.068081 -1.046824 7.633247 0.416764 6 C 0.046802 0.016168 -1.749297 -1.403197 0.416764 10.139868 7 C -1.254505 -1.295095 -5.001345 1.766373 -0.413146 -2.539219 8 H -0.022258 -0.047227 0.085454 -0.075441 0.044968 0.082308 9 N 0.016314 0.069948 -0.076570 -0.595973 0.062582 0.377364 10 H -0.000320 -0.008850 -0.008795 0.168803 -0.027131 -0.099745 11 H 0.001602 -0.002711 0.005769 -0.103682 0.049357 0.052829 12 H 0.001911 0.024996 -0.023340 0.312064 0.005548 0.056063 13 H -0.005105 -0.045998 0.387845 -0.027279 0.011001 -0.009075 14 F 0.073039 0.095502 -0.324543 0.040876 -0.000048 -0.015492 15 F 0.238032 -0.037145 0.023374 0.010336 -0.004610 0.043047 16 F 0.178323 0.141025 -0.006573 -0.006688 0.000101 -0.011114 7 8 9 10 11 12 1 C -1.254505 -0.022258 0.016314 -0.000320 0.001602 0.001911 2 C -1.295095 -0.047227 0.069948 -0.008850 -0.002711 0.024996 3 C -5.001345 0.085454 -0.076570 -0.008795 0.005769 -0.023340 4 C 1.766373 -0.075441 -0.595973 0.168803 -0.103682 0.312064 5 C -0.413146 0.044968 0.062582 -0.027131 0.049357 0.005548 6 C -2.539219 0.082308 0.377364 -0.099745 0.052829 0.056063 7 C 15.497234 0.184944 -0.259175 0.030405 0.008174 -0.067992 8 H 0.184944 0.682544 0.002452 -0.000393 0.000017 0.000247 9 N -0.259175 0.002452 7.176667 0.320366 0.302191 0.001413 10 H 0.030405 -0.000393 0.320366 0.455926 -0.037940 -0.000945 11 H 0.008174 0.000017 0.302191 -0.037940 0.545727 0.005104 12 H -0.067992 0.000247 0.001413 -0.000945 0.005104 0.662326 13 H 0.013064 -0.000522 -0.001306 0.000046 -0.000048 -0.007160 14 F 0.254104 0.000025 -0.000179 0.000001 0.000002 -0.000029 15 F -0.126107 0.002709 0.000100 -0.000000 0.000002 0.000022 16 F -0.134243 0.001229 -0.000194 0.000002 -0.000001 0.000026 13 14 15 16 1 C -0.005105 0.073039 0.238032 0.178323 2 C -0.045998 0.095502 -0.037145 0.141025 3 C 0.387845 -0.324543 0.023374 -0.006573 4 C -0.027279 0.040876 0.010336 -0.006688 5 C 0.011001 -0.000048 -0.004610 0.000101 6 C -0.009075 -0.015492 0.043047 -0.011114 7 C 0.013064 0.254104 -0.126107 -0.134243 8 H -0.000522 0.000025 0.002709 0.001229 9 N -0.001306 -0.000179 0.000100 -0.000194 10 H 0.000046 0.000001 -0.000000 0.000002 11 H -0.000048 0.000002 0.000002 -0.000001 12 H -0.007160 -0.000029 0.000022 0.000026 13 H 0.620441 0.006323 0.000219 0.000165 14 F 0.006323 9.256409 0.001949 -0.004896 15 F 0.000219 0.001949 9.189210 -0.023683 16 F 0.000165 -0.004896 -0.023683 9.180340 Mulliken charges: 1 1 C 0.989678 2 C 0.214873 3 C -0.566450 4 C -0.466252 5 C -0.222243 6 C 0.595927 7 C -0.663471 8 H 0.058945 9 N -0.395999 10 H 0.208572 11 H 0.173609 12 H 0.029744 13 H 0.057391 14 F -0.383046 15 F -0.317457 16 F -0.313820 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.989678 2 C 0.214873 3 C -0.509059 4 C -0.436509 5 C -0.222243 6 C 0.595927 7 C -0.604526 9 N -0.013818 14 F -0.383046 15 F -0.317457 16 F -0.313820 APT charges: 1 1 C 1.927984 2 C -0.387636 3 C -0.002356 4 C -0.137171 5 C 0.479697 6 C -0.593439 7 C 0.141794 8 H -0.035320 9 N -0.660066 10 H 0.145126 11 H 0.115535 12 H -0.056245 13 H 0.021873 14 F -0.630899 15 F -0.655259 16 F -0.673617 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.927984 2 C -0.387636 3 C 0.019517 4 C -0.193416 5 C 0.479697 6 C -0.593439 7 C 0.106474 9 N -0.399406 14 F -0.630899 15 F -0.655259 16 F -0.673617 Electronic spatial extent (au): = 1909.6867 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1941 Y= -4.2383 Z= 1.0775 Tot= 5.4155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.8269 YY= -76.6909 ZZ= -71.2668 XY= -9.4337 XZ= 5.4790 YZ= -0.3578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2320 YY= 2.9040 ZZ= 8.3281 XY= -9.4337 XZ= 5.4790 YZ= -0.3578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.0415 YYY= -31.2972 ZZZ= 1.1204 XYY= -38.3485 XXY= -23.3795 XXZ= 24.4606 XZZ= -23.3464 YZZ= -5.1676 YYZ= 1.0143 XYZ= -1.5258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2020.6045 YYYY= -503.1515 ZZZZ= -159.7487 XXXY= -57.8359 XXXZ= 111.8159 YYYX= -77.9918 YYYZ= -0.1167 ZZZX= 5.5763 ZZZY= -0.8335 XXYY= -432.8301 XXZZ= -366.9947 YYZZ= -111.4899 XXYZ= -6.8445 YYXZ= 2.3114 ZZXY= -6.9658 N-N= 5.994731636916D+02 E-N=-2.681957554002D+03 KE= 6.221011841097D+02 Exact polarizability: 156.613 5.746 124.185 1.211 0.125 76.661 Approx polarizability: 226.941 -1.445 190.738 1.800 -0.602 115.192 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5550 -1.4148 -0.0012 -0.0011 0.0009 1.9615 Low frequencies --- 14.1439 82.4627 178.7684 Diagonal vibrational polarizability: 54.4776778 67.0910718 466.0984144 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 -- 13.8962 82.4626 178.7684 Red. masses -- 6.6660 5.9377 7.6924 Frc consts -- 0.0008 0.0238 0.1448 IR Inten -- 3.5909 1.1862 0.4659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.06 0.00 2 6 0.00 -0.00 0.05 -0.00 -0.00 -0.19 0.00 0.25 0.01 3 6 0.00 -0.00 -0.20 -0.00 -0.00 -0.23 -0.09 0.20 0.00 4 6 0.00 0.00 -0.22 -0.00 0.00 -0.15 -0.10 0.05 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.03 -0.01 6 6 -0.00 0.00 0.26 -0.00 -0.00 -0.08 0.15 0.04 -0.01 7 6 -0.00 -0.00 0.27 -0.00 0.00 -0.20 0.12 0.19 -0.01 8 1 -0.00 0.00 0.47 -0.00 0.00 -0.26 0.22 0.26 -0.01 9 7 -0.00 0.01 -0.04 0.00 -0.00 0.36 0.03 -0.26 0.01 10 1 0.00 -0.04 0.14 -0.06 0.00 0.42 0.21 -0.32 0.03 11 1 0.02 -0.11 -0.19 -0.16 0.02 0.50 -0.10 -0.35 -0.01 12 1 0.00 0.01 -0.41 0.00 0.00 -0.17 -0.20 -0.01 -0.00 13 1 0.00 -0.00 -0.37 -0.00 0.00 -0.27 -0.17 0.25 0.01 14 9 0.00 -0.02 0.22 -0.01 -0.00 0.11 0.31 -0.09 0.00 15 9 0.02 -0.19 -0.15 -0.16 -0.03 0.07 -0.21 -0.10 0.01 16 9 -0.02 0.22 -0.11 0.18 0.03 0.06 -0.18 -0.09 -0.00 4 5 6 A A A Frequencies -- 203.9299 310.9101 329.5534 Red. masses -- 6.5306 7.3880 1.1960 Frc consts -- 0.1600 0.4208 0.0765 IR Inten -- 7.0802 2.8931 63.1499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 -0.14 0.01 -0.00 0.01 0.01 -0.01 2 6 -0.00 0.01 -0.25 -0.01 -0.02 -0.01 -0.00 0.01 0.01 3 6 -0.01 0.00 -0.01 0.13 0.02 -0.02 -0.03 -0.01 -0.01 4 6 -0.01 -0.00 0.27 0.17 0.01 0.00 -0.03 -0.03 0.01 5 6 -0.00 -0.00 0.15 0.25 -0.03 0.02 -0.03 -0.03 0.01 6 6 -0.00 0.01 0.25 0.16 -0.09 0.01 -0.01 -0.03 0.01 7 6 0.00 0.00 0.04 0.13 -0.07 0.01 -0.01 -0.00 0.05 8 1 0.00 0.01 0.14 0.21 -0.01 0.02 -0.00 0.00 0.08 9 7 -0.02 0.01 -0.19 0.30 0.06 -0.01 -0.00 -0.00 -0.02 10 1 0.07 -0.05 -0.09 0.16 0.18 -0.27 -0.15 0.19 -0.56 11 1 0.18 -0.15 -0.51 0.34 0.34 0.29 -0.02 0.50 0.59 12 1 -0.01 -0.01 0.48 0.10 -0.04 -0.02 -0.03 -0.03 -0.05 13 1 -0.01 0.01 0.01 0.20 -0.02 -0.05 -0.05 0.00 -0.06 14 9 -0.01 -0.00 -0.03 -0.24 0.04 -0.00 0.06 -0.00 -0.02 15 9 -0.24 -0.02 -0.02 -0.25 -0.00 0.03 -0.02 0.00 -0.00 16 9 0.27 0.01 -0.02 -0.22 0.01 -0.03 0.03 0.02 -0.00 7 8 9 A A A Frequencies -- 362.5574 392.5575 409.3444 Red. masses -- 5.2733 4.5434 4.4560 Frc consts -- 0.4084 0.4125 0.4399 IR Inten -- 9.3398 16.1467 2.5327 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 6 -0.00 -0.06 -0.03 -0.00 0.03 -0.14 0.00 -0.01 0.13 3 6 -0.02 -0.10 -0.01 -0.02 0.03 0.01 0.02 -0.01 0.31 4 6 0.01 -0.16 -0.01 -0.02 0.00 -0.08 0.01 0.01 -0.24 5 6 -0.00 -0.14 0.02 -0.01 -0.01 0.16 0.00 0.01 -0.07 6 6 -0.02 -0.16 0.02 0.01 -0.00 0.30 -0.01 -0.00 0.18 7 6 0.01 -0.10 -0.06 0.00 0.03 -0.28 -0.01 -0.01 -0.07 8 1 0.03 -0.09 -0.12 0.02 0.04 -0.65 -0.02 -0.02 -0.36 9 7 -0.04 0.25 0.01 0.00 -0.02 -0.09 0.01 -0.01 0.02 10 1 -0.31 0.24 0.37 0.01 0.06 -0.37 -0.02 -0.02 0.13 11 1 0.30 0.02 -0.50 0.13 0.17 0.06 -0.09 -0.02 0.07 12 1 -0.03 -0.19 0.03 -0.03 0.01 -0.30 0.02 0.02 -0.49 13 1 -0.04 -0.09 0.02 -0.03 0.04 0.08 0.03 -0.02 0.57 14 9 0.25 -0.01 0.01 -0.02 -0.01 0.14 0.01 0.01 -0.14 15 9 -0.09 0.12 0.08 0.13 0.05 -0.01 -0.12 -0.07 -0.00 16 9 -0.13 0.12 -0.05 -0.10 -0.09 0.01 0.11 0.08 -0.00 10 11 12 A A A Frequencies -- 427.6251 500.6917 558.6963 Red. masses -- 4.4525 3.6910 12.4269 Frc consts -- 0.4797 0.5452 2.2854 IR Inten -- 3.8479 20.4713 1.7606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.00 0.09 0.02 0.24 -0.00 2 6 -0.00 0.15 0.03 0.00 -0.00 0.16 0.03 -0.13 0.00 3 6 -0.11 0.12 0.03 0.00 -0.00 -0.14 0.06 -0.21 -0.01 4 6 -0.08 -0.12 -0.02 -0.00 0.00 0.04 0.06 0.01 0.01 5 6 0.02 -0.17 -0.03 -0.00 0.00 0.26 -0.03 0.09 0.00 6 6 0.08 -0.13 -0.02 0.00 0.01 -0.07 -0.03 0.05 0.00 7 6 0.10 0.12 0.02 0.00 0.00 -0.09 -0.01 -0.20 0.00 8 1 0.23 0.21 0.03 -0.00 -0.00 -0.44 -0.14 -0.27 0.01 9 7 -0.01 0.20 0.03 -0.03 -0.00 -0.04 -0.03 -0.02 -0.01 10 1 -0.37 0.27 0.22 0.14 -0.01 -0.26 0.09 -0.06 -0.01 11 1 0.28 0.16 -0.22 0.23 -0.07 -0.30 -0.13 -0.05 0.03 12 1 -0.26 -0.22 0.02 0.01 0.02 -0.33 0.22 0.11 -0.01 13 1 -0.26 0.20 0.06 -0.00 0.00 -0.51 0.17 -0.27 -0.02 14 9 -0.10 0.05 -0.01 -0.00 0.02 -0.16 0.17 0.45 0.07 15 9 0.06 -0.12 -0.11 0.00 -0.14 0.04 -0.13 -0.10 -0.35 16 9 0.08 -0.12 0.09 -0.00 0.11 0.08 -0.09 -0.21 0.29 13 14 15 A A A Frequencies -- 577.1952 594.3867 641.7335 Red. masses -- 4.9503 8.2253 7.6970 Frc consts -- 0.9717 1.7121 1.8676 IR Inten -- 17.3210 51.8811 1.9375 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.11 -0.14 0.02 -0.01 0.04 -0.01 -0.00 2 6 0.02 -0.00 0.23 -0.26 0.01 0.06 0.07 0.12 0.01 3 6 0.01 -0.01 0.08 -0.12 0.14 -0.00 0.33 0.19 -0.01 4 6 0.01 -0.01 -0.05 -0.07 0.14 0.01 0.32 -0.21 0.02 5 6 -0.01 -0.00 0.19 0.17 0.00 0.04 -0.03 -0.11 -0.01 6 6 0.02 0.02 -0.15 -0.22 -0.22 -0.04 -0.29 -0.20 0.00 7 6 0.03 0.01 0.07 -0.26 -0.10 0.01 -0.27 0.24 0.00 8 1 0.02 -0.00 -0.28 -0.16 -0.04 -0.11 -0.20 0.28 -0.03 9 7 -0.06 0.01 0.01 0.37 -0.02 -0.03 -0.07 -0.09 -0.00 10 1 0.10 0.01 -0.22 0.36 -0.08 0.27 0.02 -0.11 -0.03 11 1 0.18 -0.07 -0.27 0.23 -0.07 0.03 -0.14 -0.12 0.02 12 1 0.02 0.01 -0.61 -0.30 -0.01 -0.08 0.26 -0.24 -0.01 13 1 -0.00 -0.00 -0.32 0.01 0.08 -0.11 0.20 0.26 -0.04 14 9 -0.02 -0.03 0.15 0.12 -0.09 0.01 -0.01 0.09 0.01 15 9 -0.11 0.17 -0.08 0.07 0.09 -0.14 -0.03 -0.01 0.01 16 9 0.10 -0.15 -0.16 0.11 0.02 0.11 -0.03 -0.02 -0.02 16 17 18 A A A Frequencies -- 714.2336 731.8917 775.8147 Red. masses -- 2.8943 5.7821 1.6439 Frc consts -- 0.8699 1.8249 0.5830 IR Inten -- 115.7432 4.6824 51.7886 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 0.12 0.00 -0.01 0.01 -0.00 0.02 2 6 0.04 0.01 0.17 -0.01 -0.00 -0.20 -0.02 -0.00 0.13 3 6 -0.05 -0.03 -0.08 -0.10 0.01 0.10 -0.00 0.03 -0.11 4 6 -0.05 0.00 0.11 -0.10 0.06 -0.12 -0.01 0.03 -0.06 5 6 -0.03 0.01 -0.09 0.04 0.01 0.15 0.03 0.00 -0.05 6 6 -0.02 0.00 0.09 -0.09 -0.04 -0.12 -0.01 -0.02 0.05 7 6 -0.03 0.01 -0.08 -0.09 -0.03 0.10 -0.00 -0.03 -0.04 8 1 -0.06 -0.02 -0.32 -0.12 -0.05 0.32 0.01 -0.02 -0.10 9 7 0.11 0.01 -0.09 0.10 0.00 0.04 -0.04 -0.00 0.06 10 1 -0.22 -0.04 0.59 0.31 0.01 -0.28 0.17 0.03 -0.41 11 1 -0.31 0.09 0.34 0.37 -0.06 -0.23 0.21 -0.05 -0.19 12 1 -0.04 0.01 0.07 -0.17 0.01 -0.17 -0.04 -0.01 0.72 13 1 -0.10 -0.00 -0.34 -0.11 0.02 0.33 0.03 0.01 0.37 14 9 -0.00 0.10 0.02 0.02 0.22 0.01 0.00 0.02 0.00 15 9 -0.02 -0.04 0.08 0.04 -0.15 0.20 -0.01 0.00 0.00 16 9 0.02 -0.06 -0.13 -0.01 -0.08 -0.18 0.02 -0.02 -0.04 19 20 21 A A A Frequencies -- 809.1441 839.8947 898.4346 Red. masses -- 2.6781 2.7359 1.4885 Frc consts -- 1.0331 1.1371 0.7079 IR Inten -- 82.9280 79.4327 8.2118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.01 2 6 0.06 0.00 0.01 0.04 -0.01 0.02 0.00 0.00 0.04 3 6 -0.03 -0.11 -0.06 -0.08 -0.13 0.04 0.01 0.01 0.09 4 6 0.00 -0.11 -0.13 -0.02 -0.15 0.05 0.00 0.01 -0.10 5 6 -0.05 -0.01 0.18 0.02 -0.00 -0.13 -0.01 -0.00 0.07 6 6 -0.00 0.11 -0.07 -0.03 0.16 0.05 0.00 -0.01 0.00 7 6 -0.04 0.11 0.05 -0.08 0.14 -0.06 0.00 -0.01 -0.13 8 1 -0.13 0.06 -0.10 -0.20 0.07 0.17 0.00 -0.00 0.71 9 7 0.12 -0.01 -0.09 0.11 0.01 0.10 -0.00 -0.01 -0.03 10 1 -0.10 -0.03 0.37 0.40 0.02 -0.40 -0.08 -0.01 0.09 11 1 -0.04 0.10 0.19 0.39 -0.10 -0.25 -0.01 0.04 0.04 12 1 0.08 -0.08 0.47 -0.01 -0.15 -0.14 0.01 0.00 0.42 13 1 -0.14 -0.05 0.61 -0.23 -0.05 -0.36 0.02 0.01 -0.52 14 9 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 15 9 -0.02 0.03 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.00 16 9 -0.01 0.01 0.03 -0.01 0.01 0.02 0.00 -0.00 -0.00 22 23 24 A A A Frequencies -- 916.3076 997.0507 1026.4150 Red. masses -- 1.3363 6.1094 11.3253 Frc consts -- 0.6611 3.5783 7.0298 IR Inten -- 14.0832 46.2511 260.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 -0.21 -0.02 0.03 -0.06 0.09 0.85 2 6 -0.00 0.00 0.05 -0.24 -0.03 -0.01 -0.02 0.01 -0.17 3 6 -0.00 0.00 -0.09 0.05 0.24 0.00 -0.01 -0.06 0.05 4 6 0.00 -0.00 0.07 0.11 -0.28 -0.01 0.02 0.01 -0.00 5 6 -0.00 -0.00 0.02 0.01 -0.04 0.01 -0.01 0.01 -0.00 6 6 0.00 0.00 0.01 0.10 0.35 -0.00 0.01 -0.03 -0.00 7 6 -0.00 -0.00 -0.11 -0.01 -0.21 0.01 0.00 0.04 0.02 8 1 -0.00 0.00 0.64 -0.17 -0.30 -0.06 0.07 0.09 -0.08 9 7 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 10 1 -0.01 -0.00 0.03 -0.08 -0.00 0.07 0.02 -0.01 -0.01 11 1 -0.00 0.00 0.00 -0.03 0.04 0.06 -0.01 -0.01 -0.01 12 1 0.01 0.02 -0.49 -0.27 -0.50 -0.00 0.15 0.09 0.05 13 1 0.00 0.00 0.57 -0.05 0.29 -0.02 0.02 -0.08 -0.26 14 9 0.00 -0.00 -0.00 0.06 0.07 0.00 -0.01 -0.03 -0.07 15 9 -0.01 0.01 -0.01 0.05 -0.03 0.04 -0.05 0.06 -0.16 16 9 0.01 -0.01 -0.02 0.05 -0.02 -0.06 0.09 -0.08 -0.22 25 26 27 A A A Frequencies -- 1048.6239 1055.4275 1098.4186 Red. masses -- 4.2841 3.4968 1.9445 Frc consts -- 2.7755 2.2950 1.3823 IR Inten -- 173.7134 154.9322 28.6249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.42 -0.04 0.24 -0.14 0.07 -0.04 -0.18 0.00 2 6 0.07 0.09 0.01 0.19 0.00 -0.02 -0.05 0.03 0.00 3 6 -0.02 -0.00 -0.00 0.03 0.17 0.00 -0.05 -0.04 0.00 4 6 0.04 -0.11 -0.01 -0.09 -0.03 -0.00 0.03 -0.08 -0.01 5 6 -0.04 0.12 0.01 -0.01 0.03 0.00 -0.00 0.10 0.02 6 6 -0.07 -0.06 0.00 -0.06 0.03 0.00 0.01 -0.08 0.00 7 6 0.04 -0.14 0.00 0.01 -0.17 0.00 0.06 0.02 -0.01 8 1 0.04 -0.13 0.02 -0.29 -0.37 0.01 0.28 0.16 0.04 9 7 0.01 0.06 -0.01 0.03 0.02 -0.00 -0.01 0.08 -0.02 10 1 0.54 -0.11 -0.10 0.14 -0.02 -0.01 0.61 -0.12 -0.10 11 1 -0.38 -0.10 0.07 -0.08 -0.01 0.04 -0.57 -0.12 0.13 12 1 0.11 -0.07 0.03 -0.49 -0.26 -0.01 0.07 -0.06 0.04 13 1 -0.40 0.21 0.02 -0.30 0.36 -0.01 -0.21 0.04 0.00 14 9 -0.06 -0.13 -0.00 -0.04 -0.02 -0.01 0.03 0.05 0.00 15 9 0.03 -0.06 0.04 -0.07 0.06 -0.07 0.00 0.02 -0.01 16 9 0.01 -0.04 -0.02 -0.05 0.03 0.04 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1155.6906 1221.5690 1278.7215 Red. masses -- 1.2627 3.9576 2.7467 Frc consts -- 0.9936 3.4795 2.6462 IR Inten -- 41.8015 175.9629 409.4128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.00 0.09 0.03 0.00 0.26 0.04 0.00 2 6 0.02 0.02 -0.00 -0.03 -0.07 0.00 -0.20 -0.07 0.00 3 6 -0.06 0.03 0.00 -0.15 -0.04 -0.00 -0.05 0.03 0.00 4 6 0.06 0.01 0.00 0.13 0.06 -0.01 0.06 -0.04 -0.00 5 6 -0.06 -0.01 -0.01 0.40 -0.06 0.03 -0.03 -0.00 -0.00 6 6 -0.03 -0.00 0.00 0.00 0.05 -0.00 -0.13 0.08 0.00 7 6 0.03 -0.06 0.00 -0.08 0.06 -0.00 0.08 -0.02 -0.00 8 1 0.01 -0.07 -0.01 -0.25 -0.05 -0.00 0.78 0.42 -0.00 9 7 0.02 -0.03 0.01 -0.16 -0.00 -0.03 0.03 -0.02 -0.00 10 1 -0.15 0.03 0.02 -0.23 0.02 0.03 -0.08 0.01 0.04 11 1 0.25 0.04 -0.06 -0.43 -0.04 0.10 0.11 0.04 0.02 12 1 0.63 0.35 0.01 -0.01 -0.06 0.01 0.09 -0.02 0.00 13 1 -0.52 0.29 -0.00 -0.61 0.20 0.00 0.16 -0.08 -0.01 14 9 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.03 -0.03 -0.00 15 9 -0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.01 16 9 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1308.5329 1343.0326 1392.4718 Red. masses -- 3.2180 2.1907 3.2200 Frc consts -- 3.2464 2.3282 3.6785 IR Inten -- 92.7567 6.9238 32.6208 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 2 6 -0.17 0.12 0.00 -0.01 0.08 -0.00 0.04 0.30 -0.00 3 6 0.02 0.01 0.00 0.11 -0.10 -0.00 -0.12 -0.06 0.00 4 6 -0.06 -0.07 -0.00 -0.04 -0.04 0.00 0.03 -0.09 -0.00 5 6 -0.02 0.00 0.00 0.04 0.20 -0.01 0.13 0.09 0.00 6 6 0.26 -0.05 0.00 0.08 -0.04 -0.00 -0.16 0.02 -0.00 7 6 -0.18 -0.03 0.00 -0.13 -0.06 0.00 0.09 -0.10 0.00 8 1 -0.45 -0.21 -0.00 0.45 0.30 -0.01 -0.15 -0.26 0.00 9 7 -0.01 0.04 -0.00 -0.03 -0.06 0.01 -0.03 -0.05 -0.00 10 1 0.15 -0.02 -0.02 -0.41 0.07 0.07 -0.28 0.03 0.06 11 1 -0.11 -0.02 0.01 0.31 0.08 -0.07 0.13 0.05 -0.02 12 1 0.58 0.31 0.01 -0.27 -0.18 -0.01 0.16 -0.04 -0.00 13 1 0.26 -0.13 0.00 -0.41 0.18 0.01 0.60 -0.47 -0.00 14 9 -0.03 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 15 9 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 9 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 1453.9142 1552.8035 1595.0252 Red. masses -- 2.4544 4.6311 2.3949 Frc consts -- 3.0569 6.5791 3.5898 IR Inten -- 3.7219 36.9344 20.0899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 0.03 -0.03 -0.00 0.02 -0.01 0.00 2 6 0.14 0.05 -0.00 0.02 0.19 -0.00 -0.13 0.12 0.00 3 6 0.04 0.02 -0.00 -0.12 -0.12 0.00 0.18 -0.13 -0.00 4 6 -0.14 -0.00 -0.00 0.32 0.21 0.00 -0.06 0.06 -0.00 5 6 0.09 -0.17 0.01 -0.19 -0.18 -0.01 -0.01 -0.10 0.02 6 6 -0.02 0.12 -0.00 0.10 0.04 0.00 -0.08 0.05 -0.00 7 6 -0.14 -0.11 0.00 -0.13 -0.12 0.00 0.09 -0.00 -0.00 8 1 0.64 0.37 -0.01 0.19 0.07 -0.01 -0.16 -0.16 0.01 9 7 -0.01 0.05 -0.00 0.00 0.02 0.00 0.08 0.02 0.02 10 1 0.19 -0.02 -0.04 0.29 -0.10 0.02 -0.32 0.25 -0.32 11 1 -0.25 -0.06 0.03 0.04 0.06 0.03 -0.47 -0.41 -0.13 12 1 0.34 0.28 0.00 -0.61 -0.34 -0.01 -0.10 0.04 0.00 13 1 0.17 -0.03 0.00 -0.12 -0.14 0.00 -0.35 0.15 0.01 14 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 15 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 9 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1607.5289 3060.7478 3083.0551 Red. masses -- 1.5000 1.0856 1.0871 Frc consts -- 2.2838 5.9919 6.0880 IR Inten -- 122.2389 65.9965 79.2571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.07 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.10 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.06 0.02 0.00 0.00 -0.00 -0.00 0.04 -0.07 -0.00 5 6 0.04 -0.06 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.06 0.01 0.00 0.04 -0.07 0.00 -0.00 0.00 -0.00 8 1 -0.10 -0.08 -0.00 -0.53 0.84 -0.01 0.02 -0.03 0.00 9 7 -0.08 0.00 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.52 -0.30 0.36 -0.00 -0.00 -0.00 0.00 0.01 0.00 11 1 0.41 0.45 0.19 -0.00 0.00 -0.00 -0.00 -0.01 0.00 12 1 -0.03 0.05 -0.01 -0.02 0.03 0.00 -0.51 0.85 0.02 13 1 -0.18 0.09 0.00 0.00 0.00 0.00 -0.06 -0.11 -0.00 14 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 41 42 A A A Frequencies -- 3173.7791 3471.4021 3574.6440 Red. masses -- 1.0906 1.0470 1.0953 Frc consts -- 6.4726 7.4339 8.2464 IR Inten -- 22.0983 15.4865 2.2900 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 -0.04 -0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.04 -0.01 -0.04 0.01 -0.08 0.02 10 1 -0.00 0.00 0.00 0.24 0.69 0.15 0.22 0.60 0.17 11 1 -0.00 -0.00 -0.00 0.27 -0.48 0.38 -0.31 0.52 -0.44 12 1 -0.06 0.10 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 13 1 0.48 0.87 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 9 and mass 18.99840 Atom 15 has atomic number 9 and mass 18.99840 Atom 16 has atomic number 9 and mass 18.99840 Molecular mass: 160.03741 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 633.526595 2862.447432 3175.449722 X 0.999972 -0.005948 0.004628 Y 0.005951 0.999982 -0.000670 Z -0.004624 0.000698 0.999989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13672 0.03026 0.02728 Rotational constants (GHZ): 2.84872 0.63049 0.56834 Zero-point vibrational energy 279740.0 (Joules/Mol) 66.85948 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.99 118.65 257.21 293.41 447.33 (Kelvin) 474.15 521.64 564.80 588.96 615.26 720.38 803.84 830.46 855.19 923.31 1027.62 1053.03 1116.22 1164.18 1208.42 1292.65 1318.36 1434.53 1476.78 1508.74 1518.52 1580.38 1662.78 1757.57 1839.80 1882.69 1932.32 2003.46 2091.86 2234.14 2294.89 2312.88 4403.73 4435.83 4566.36 4994.57 5143.12 Zero-point correction= 0.106547 (Hartree/Particle) Thermal correction to Energy= 0.115922 Thermal correction to Enthalpy= 0.116866 Thermal correction to Gibbs Free Energy= 0.070319 Sum of electronic and zero-point Energies= -624.122320 Sum of electronic and thermal Energies= -624.112946 Sum of electronic and thermal Enthalpies= -624.112002 Sum of electronic and thermal Free Energies= -624.158549 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.742 35.561 97.966 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.120 Rotational 0.889 2.981 30.133 Vibrational 70.965 29.600 26.714 Vibration 1 0.593 1.986 7.357 Vibration 2 0.600 1.961 3.831 Vibration 3 0.629 1.868 2.341 Vibration 4 0.640 1.834 2.097 Vibration 5 0.700 1.653 1.357 Vibration 6 0.712 1.616 1.262 Vibration 7 0.736 1.549 1.111 Vibration 8 0.760 1.486 0.990 Vibration 9 0.774 1.450 0.929 Vibration 10 0.789 1.410 0.866 Vibration 11 0.856 1.248 0.656 Vibration 12 0.914 1.121 0.526 Vibration 13 0.934 1.081 0.491 Vibration 14 0.952 1.044 0.459 Q Log10(Q) Ln(Q) Total Bot 0.452472D-32 -32.344408 -74.475753 Total V=0 0.461243D+17 16.663930 38.370116 Vib (Bot) 0.661921D-46 -46.179194 -106.331524 Vib (Bot) 1 0.149095D+02 1.173462 2.701997 Vib (Bot) 2 0.249645D+01 0.397323 0.914870 Vib (Bot) 3 0.112400D+01 0.050766 0.116893 Vib (Bot) 4 0.976281D+00 -0.010425 -0.024005 Vib (Bot) 5 0.607869D+00 -0.216190 -0.497795 Vib (Bot) 6 0.567123D+00 -0.246323 -0.567179 Vib (Bot) 7 0.504686D+00 -0.296979 -0.683820 Vib (Bot) 8 0.456498D+00 -0.340561 -0.784171 Vib (Bot) 9 0.432420D+00 -0.364094 -0.838358 Vib (Bot) 10 0.408210D+00 -0.389116 -0.895974 Vib (Bot) 11 0.328050D+00 -0.484060 -1.114589 Vib (Bot) 12 0.278540D+00 -0.555112 -1.278193 Vib (Bot) 13 0.264745D+00 -0.577172 -1.328987 Vib (Bot) 14 0.252665D+00 -0.597454 -1.375690 Vib (V=0) 0.674752D+03 2.829144 6.514345 Vib (V=0) 1 0.154179D+02 1.188024 2.735526 Vib (V=0) 2 0.304603D+01 0.483734 1.113839 Vib (V=0) 3 0.173019D+01 0.238095 0.548233 Vib (V=0) 4 0.159687D+01 0.203270 0.468046 Vib (V=0) 5 0.128709D+01 0.109608 0.252381 Vib (V=0) 6 0.125606D+01 0.099011 0.227981 Vib (V=0) 7 0.121043D+01 0.082939 0.190974 Vib (V=0) 8 0.117705D+01 0.070793 0.163007 Vib (V=0) 9 0.116105D+01 0.064851 0.149325 Vib (V=0) 10 0.114547D+01 0.058985 0.135818 Vib (V=0) 11 0.109801D+01 0.040607 0.093500 Vib (V=0) 12 0.107235D+01 0.030337 0.069853 Vib (V=0) 13 0.106576D+01 0.027661 0.063693 Vib (V=0) 14 0.106021D+01 0.025394 0.058471 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.795767D+08 7.900786 18.192232 Rotational 0.859012D+06 5.933999 13.663539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000416 -0.000014440 0.000006261 2 6 -0.000017141 0.000001394 -0.000001473 3 6 0.000009419 -0.000006530 0.000007889 4 6 -0.000002671 0.000005485 -0.000008572 5 6 -0.000001385 -0.000005763 -0.000000657 6 6 -0.000000842 -0.000000196 0.000011235 7 6 0.000006308 0.000002104 -0.000005502 8 1 0.000002176 -0.000000348 0.000001179 9 7 -0.000000818 0.000006456 0.000003775 10 1 0.000003025 -0.000001358 -0.000001878 11 1 -0.000003584 -0.000001465 -0.000001379 12 1 -0.000000947 -0.000000145 0.000002767 13 1 -0.000000961 -0.000000750 -0.000001631 14 9 -0.000000459 0.000003064 -0.000006781 15 9 0.000003428 0.000001804 -0.000005183 16 9 0.000004035 0.000010687 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017141 RMS 0.000005443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010526 RMS 0.000003505 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 --- 0.00023 0.00570 0.01087 0.01351 0.01691 Eigenvalues --- 0.02016 0.02421 0.02901 0.03007 0.03051 Eigenvalues --- 0.03603 0.11036 0.11624 0.11857 0.12326 Eigenvalues --- 0.12681 0.13104 0.14529 0.18467 0.18889 Eigenvalues --- 0.19302 0.19460 0.20963 0.23157 0.23360 Eigenvalues --- 0.26381 0.28646 0.30109 0.30197 0.31383 Eigenvalues --- 0.32896 0.33903 0.35580 0.38919 0.39090 Eigenvalues --- 0.40858 0.43621 0.44356 0.44693 0.45179 Eigenvalues --- 0.48376 0.49495 Angle between quadratic step and forces= 84.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044497 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79916 0.00001 0.00000 0.00001 0.00001 2.79917 R2 2.58016 0.00000 0.00000 0.00002 0.00002 2.58019 R3 2.58824 0.00000 0.00000 -0.00002 -0.00002 2.58822 R4 2.59540 -0.00001 0.00000 -0.00001 -0.00001 2.59539 R5 2.63016 0.00001 0.00000 0.00003 0.00003 2.63019 R6 2.67129 -0.00000 0.00000 -0.00002 -0.00002 2.67127 R7 2.62871 -0.00000 0.00000 -0.00002 -0.00002 2.62869 R8 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R9 2.64915 0.00000 0.00000 0.00001 0.00001 2.64916 R10 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R11 2.66870 -0.00000 0.00000 -0.00002 -0.00002 2.66868 R12 2.69090 0.00000 0.00000 0.00003 0.00003 2.69093 R13 2.63928 0.00001 0.00000 0.00004 0.00004 2.63932 R14 2.06195 -0.00000 0.00000 -0.00001 -0.00001 2.06194 R15 1.91855 -0.00000 0.00000 0.00000 0.00000 1.91855 R16 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A1 1.99027 0.00001 0.00000 0.00001 0.00001 1.99028 A2 1.98432 0.00000 0.00000 -0.00001 -0.00001 1.98431 A3 1.98583 0.00001 0.00000 0.00005 0.00005 1.98587 A4 1.83736 -0.00001 0.00000 -0.00002 -0.00002 1.83735 A5 1.83202 -0.00001 0.00000 -0.00004 -0.00004 1.83198 A6 1.81656 -0.00000 0.00000 0.00001 0.00001 1.81657 A7 2.10762 -0.00001 0.00000 -0.00006 -0.00006 2.10756 A8 2.09161 0.00001 0.00000 0.00007 0.00007 2.09168 A9 2.08386 -0.00000 0.00000 -0.00001 -0.00001 2.08385 A10 2.07404 -0.00000 0.00000 -0.00001 -0.00001 2.07404 A11 2.10710 -0.00000 0.00000 -0.00002 -0.00002 2.10708 A12 2.10203 0.00000 0.00000 0.00003 0.00003 2.10205 A13 2.09283 0.00000 0.00000 0.00001 0.00001 2.09284 A14 2.08000 0.00000 0.00000 0.00002 0.00002 2.08003 A15 2.11034 -0.00000 0.00000 -0.00003 -0.00003 2.11030 A16 2.16327 0.00000 0.00000 0.00000 0.00000 2.16327 A17 2.06591 0.00000 0.00000 -0.00001 -0.00001 2.06590 A18 2.05360 -0.00000 0.00000 0.00001 0.00001 2.05361 A19 1.98259 -0.00000 0.00000 -0.00001 -0.00001 1.98258 A20 2.16945 0.00000 0.00000 0.00001 0.00001 2.16946 A21 2.03344 -0.00000 0.00000 -0.00000 -0.00000 2.03344 A22 2.08026 -0.00000 0.00000 -0.00001 -0.00001 2.08025 A23 1.88387 -0.00000 0.00000 -0.00006 -0.00006 1.88381 A24 1.98753 -0.00000 0.00000 -0.00006 -0.00006 1.98748 A25 1.94046 -0.00000 0.00000 -0.00007 -0.00007 1.94039 D1 -0.09685 -0.00000 0.00000 -0.00110 -0.00110 -0.09795 D2 3.05955 -0.00000 0.00000 -0.00094 -0.00094 3.05861 D3 -2.20361 0.00000 0.00000 -0.00107 -0.00107 -2.20468 D4 0.95280 0.00000 0.00000 -0.00092 -0.00092 0.95188 D5 2.00391 -0.00000 0.00000 -0.00111 -0.00111 2.00280 D6 -1.12287 -0.00000 0.00000 -0.00095 -0.00095 -1.12383 D7 -3.12439 -0.00000 0.00000 0.00004 0.00004 -3.12435 D8 0.02393 -0.00000 0.00000 0.00013 0.00013 0.02406 D9 0.00246 -0.00000 0.00000 -0.00011 -0.00011 0.00234 D10 -3.13241 -0.00000 0.00000 -0.00002 -0.00002 -3.13243 D11 3.10865 0.00000 0.00000 -0.00010 -0.00010 3.10855 D12 -0.02417 0.00000 0.00000 -0.00011 -0.00011 -0.02428 D13 -0.01834 0.00000 0.00000 0.00005 0.00005 -0.01828 D14 3.13203 0.00000 0.00000 0.00004 0.00004 3.13207 D15 0.01846 0.00000 0.00000 0.00010 0.00010 0.01856 D16 -3.11785 0.00000 0.00000 0.00007 0.00007 -3.11778 D17 -3.12985 0.00000 0.00000 0.00001 0.00001 -3.12984 D18 0.01703 -0.00000 0.00000 -0.00002 -0.00002 0.01701 D19 -0.02626 -0.00000 0.00000 -0.00003 -0.00003 -0.02629 D20 -3.13637 0.00000 0.00000 0.00001 0.00001 -3.13637 D21 3.10995 -0.00000 0.00000 0.00000 0.00000 3.10995 D22 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 D23 0.01094 -0.00000 0.00000 -0.00003 -0.00003 0.01091 D24 3.12126 -0.00000 0.00000 -0.00007 -0.00007 3.12120 D25 -2.90030 0.00000 0.00000 -0.00001 -0.00001 -2.90031 D26 -0.73680 -0.00000 0.00000 -0.00019 -0.00019 -0.73699 D27 0.27077 0.00000 0.00000 0.00003 0.00003 0.27080 D28 2.43427 -0.00000 0.00000 -0.00015 -0.00015 2.43412 D29 0.01139 0.00000 0.00000 0.00002 0.00002 0.01141 D30 -3.13920 0.00000 0.00000 0.00003 0.00003 -3.13917 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-3.666450D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4813 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3654 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3696 -DE/DX = 0.0 ! ! R4 R(1,16) 1.3734 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3918 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4136 -DE/DX = 0.0 ! ! R7 R(3,4) 1.391 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0831 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4019 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0896 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4122 -DE/DX = 0.0 ! ! R12 R(5,9) 1.424 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0911 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0153 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0139 -DE/DX = 0.0 ! ! A1 A(2,1,14) 114.0344 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.6925 -DE/DX = 0.0 ! ! A3 A(2,1,16) 113.7821 -DE/DX = 0.0 ! ! A4 A(14,1,15) 105.2723 -DE/DX = 0.0 ! ! A5 A(14,1,16) 104.9647 -DE/DX = 0.0 ! ! A6 A(15,1,16) 104.0816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7544 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.8445 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3957 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.8335 -DE/DX = 0.0 ! ! A11 A(2,3,13) 120.7266 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.4387 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9111 -DE/DX = 0.0 ! ! A14 A(3,4,12) 119.1767 -DE/DX = 0.0 ! ! A15 A(5,4,12) 120.9115 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.9465 -DE/DX = 0.0 ! ! A17 A(4,5,9) 118.3671 -DE/DX = 0.0 ! ! A18 A(6,5,9) 117.663 -DE/DX = 0.0 ! ! A19 A(5,6,7) 113.5933 -DE/DX = 0.0 ! ! A20 A(2,7,6) 124.3009 -DE/DX = 0.0 ! ! A21 A(2,7,8) 116.5077 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.1895 -DE/DX = 0.0 ! ! A23 A(5,9,10) 107.9343 -DE/DX = 0.0 ! ! A24 A(5,9,11) 113.874 -DE/DX = 0.0 ! ! A25 A(10,9,11) 111.1762 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -5.6119 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 175.2455 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -126.3187 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 54.5387 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 114.7521 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -64.3904 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.0123 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 1.3788 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1341 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) -179.4748 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.1067 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.3911 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -1.0476 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.4547 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.0634 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) -178.6356 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) -179.3266 -DE/DX = 0.0 ! ! D18 D(13,3,4,12) 0.9744 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -1.5064 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) -179.7006 -DE/DX = 0.0 ! ! D21 D(12,4,5,6) 178.1873 -DE/DX = 0.0 ! ! D22 D(12,4,5,9) -0.007 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.6253 -DE/DX = 0.0 ! ! D24 D(9,5,6,7) 178.8313 -DE/DX = 0.0 ! ! D25 D(4,5,9,10) -166.1758 -DE/DX = 0.0 ! ! D26 D(4,5,9,11) -42.2264 -DE/DX = 0.0 ! ! D27 D(6,5,9,10) 15.5155 -DE/DX = 0.0 ! ! D28 D(6,5,9,11) 139.4649 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.6535 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.8614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.213060D+01 0.541545D+01 0.180640D+02 x 0.169478D+01 0.430771D+01 0.143690D+02 y -0.119170D+00 -0.302901D+00 -0.101037D+01 z -0.128568D+01 -0.326788D+01 -0.109005D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.119153D+03 0.176567D+02 0.196457D+02 aniso 0.703895D+02 0.104307D+02 0.116057D+02 xx 0.122380D+03 0.181348D+02 0.201777D+02 yx 0.857631D+01 0.127088D+01 0.141404D+01 yy 0.782656D+02 0.115978D+02 0.129043D+02 zx -0.487799D+01 -0.722844D+00 -0.804272D+00 zy -0.198790D+01 -0.294577D+00 -0.327761D+00 zz 0.156814D+03 0.232374D+02 0.258551D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.18615309 0.08152291 -0.14743350 6 2.44673585 0.15982864 -1.79634434 6 4.84793472 -0.25781698 -0.80763345 6 6.92202173 -0.12780627 -2.41741069 6 6.57268840 0.45759698 -4.97734674 6 4.18795581 0.88541609 -6.09626957 6 2.17563318 0.69730180 -4.39892494 1 0.25271854 0.99236209 -5.08226799 7 8.73769046 0.56221232 -6.57194723 1 8.22374267 1.41720479 -8.21074853 1 10.24473187 1.43840715 -5.77704633 1 8.80252993 -0.49456761 -1.66321624 1 5.10127164 -0.68856035 1.17710765 9 0.67998526 -0.64342693 2.27904924 9 -1.65388984 -1.53645032 -0.98132931 9 -1.03064330 2.36373989 0.06930892 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.213060D+01 0.541545D+01 0.180640D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.213060D+01 0.541545D+01 0.180640D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.119153D+03 0.176567D+02 0.196457D+02 aniso 0.703895D+02 0.104307D+02 0.116057D+02 xx 0.139636D+03 0.206919D+02 0.230228D+02 yx -0.917170D+00 -0.135911D+00 -0.151221D+00 yy 0.792574D+02 0.117447D+02 0.130678D+02 zx -0.177436D+02 -0.262934D+01 -0.292553D+01 zy -0.119099D+02 -0.176487D+01 -0.196368D+01 zz 0.138566D+03 0.205334D+02 0.228465D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C7H5F3N1(1-)\BESSELMAN \25-Sep-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C7H5NF3(-1) para benzyne + NH2 anion\\-1,1\C,-0.0 03621203,-0.0359587552,0.1278499856\C,0.0253416122,0.0046824629,1.6082 585094\C,1.2168954341,0.2312534113,2.2909206993\C,1.201826465,0.240690 2363,3.6818611186\C,0.0037584582,0.0021529134,4.3695922274\C,-1.237480 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THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 52 minutes 14.3 seconds. Elapsed time: 0 days 0 hours 52 minutes 24.9 seconds. File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 11:25:05 2024.