Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/164708/Gau-484757.inp" -scrdir="/scratch/webmo-1704971/164708/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 484758. 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) meta 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 N 6 B7 7 A6 2 D5 0 H 8 B8 6 A7 7 D6 0 H 8 B9 6 A8 7 D7 0 H 5 B10 6 A9 7 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 4 A11 5 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 1.52 B8 1.07 B9 1.07 B10 1.09 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 165. D7 15. D8 180. D9 180. D10 180. D11 180. D12 -60. D13 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 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(5,11) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,8) 1.52 estimate D2E/DX2 ! ! R15 R(8,9) 1.07 estimate D2E/DX2 ! ! R16 R(8,10) 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(4,5,11) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,8) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A23 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A24 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A25 A(9,8,10) 113.5481 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 120.0 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(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D19 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,8) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,6,7) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,8) 0.0 estimate D2E/DX2 ! ! D25 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D26 D(8,6,7,2) 180.0 estimate D2E/DX2 ! ! D27 D(5,6,8,9) -15.0 estimate D2E/DX2 ! ! D28 D(5,6,8,10) -165.0 estimate D2E/DX2 ! ! D29 D(7,6,8,9) 165.0 estimate D2E/DX2 ! ! D30 D(7,6,8,10) 15.0 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 7 0 -2.550012 0.000000 4.436750 9 1 0 -2.565799 -0.239834 5.479405 10 1 0 -3.460872 -0.239834 3.929095 11 1 0 0.000000 0.000000 5.479000 12 1 0 2.177621 0.000000 4.221750 13 1 0 2.177621 0.000000 1.707250 14 9 0 -1.404785 0.000000 -0.496667 15 9 0 0.702393 1.216580 -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 N 5.117354 3.859238 4.369000 3.859238 2.550459 9 H 6.055141 4.707416 4.990781 4.212235 2.798183 10 H 5.241463 4.212235 4.990781 4.707416 3.499524 11 H 5.479000 3.939000 3.454536 2.184034 1.090000 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 3.810236 4.937486 5.083617 15 F 1.490000 2.474153 3.052679 4.379465 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 N 1.520000 2.550459 0.000000 9 H 2.254263 3.499524 1.070000 0.000000 10 H 2.254263 2.798183 1.070000 1.790145 0.000000 11 H 2.184034 3.454536 2.754786 2.576984 3.799653 12 H 3.454536 3.939000 4.732519 4.913171 5.651174 13 H 3.939000 3.454536 5.459000 6.065205 6.065205 14 F 4.176924 2.754238 5.064597 6.092529 4.885936 15 F 4.758755 3.575596 6.032976 6.965318 6.248302 16 F 4.758755 3.575596 6.032976 6.881028 6.154199 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 F 6.138568 5.924280 4.206053 0.000000 15 F 6.138568 5.091151 2.917810 2.433160 0.000000 16 F 6.138568 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 1.792994 -0.236746 0.001073 2 6 0 0.306742 0.166542 -0.002598 3 6 0 -0.057639 1.543596 0.009638 4 6 0 -1.432422 1.916637 0.006243 5 6 0 -2.442825 0.912624 -0.009388 6 6 0 -2.078445 -0.464430 -0.021624 7 6 0 -0.703661 -0.837471 -0.018229 8 7 0 -3.156586 -1.535753 -0.038303 9 1 0 -4.168246 -1.280407 0.198851 10 1 0 -2.906403 -2.550182 0.192437 11 1 0 -3.494783 1.198068 -0.011986 12 1 0 -1.711239 2.970332 0.015606 13 1 0 0.715502 2.311847 0.021599 14 9 0 1.904507 -1.722495 -0.013610 15 9 0 2.462633 0.323533 -1.206309 16 9 0 2.449839 0.298529 1.226689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8867614 0.6945996 0.5725018 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 576.1020398484 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= 2.50D-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 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -624.165443607 A.U. after 18 cycles NFock= 18 Conv=0.43D-08 -V/T= 2.0058 ********************************************************************** 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 -- -24.56725 -24.56716 -24.55578 -14.17525 -10.29320 Alpha occ. eigenvalues -- -10.06156 -10.03705 -10.03346 -10.03041 -10.03030 Alpha occ. eigenvalues -- -9.96629 -1.09669 -1.05216 -1.04225 -0.71795 Alpha occ. eigenvalues -- -0.67472 -0.61229 -0.55895 -0.53452 -0.44589 Alpha occ. eigenvalues -- -0.43745 -0.41268 -0.40111 -0.38075 -0.33494 Alpha occ. eigenvalues -- -0.32806 -0.30783 -0.30581 -0.30017 -0.28725 Alpha occ. eigenvalues -- -0.28363 -0.26805 -0.26206 -0.25849 -0.23070 Alpha occ. eigenvalues -- -0.21121 -0.20334 -0.14851 -0.09479 -0.05237 Alpha occ. eigenvalues -- -0.00741 Alpha virt. eigenvalues -- 0.10928 0.11859 0.12118 0.12868 0.14240 Alpha virt. eigenvalues -- 0.14872 0.15996 0.16930 0.17773 0.17979 Alpha virt. eigenvalues -- 0.18224 0.19065 0.19422 0.20652 0.21032 Alpha virt. eigenvalues -- 0.22626 0.23251 0.23686 0.24182 0.24459 Alpha virt. eigenvalues -- 0.25470 0.25932 0.27214 0.27465 0.27754 Alpha virt. eigenvalues -- 0.28035 0.29172 0.30138 0.30616 0.31237 Alpha virt. eigenvalues -- 0.32019 0.32757 0.33153 0.33721 0.33918 Alpha virt. eigenvalues -- 0.34378 0.34941 0.35883 0.36855 0.37631 Alpha virt. eigenvalues -- 0.38261 0.38476 0.39175 0.40158 0.40576 Alpha virt. eigenvalues -- 0.41334 0.42207 0.46009 0.46473 0.46874 Alpha virt. eigenvalues -- 0.47731 0.48303 0.48992 0.49278 0.50678 Alpha virt. eigenvalues -- 0.52004 0.53835 0.54077 0.55722 0.57080 Alpha virt. eigenvalues -- 0.59514 0.63076 0.63928 0.64963 0.65647 Alpha virt. eigenvalues -- 0.67992 0.68316 0.69369 0.70583 0.70682 Alpha virt. eigenvalues -- 0.72770 0.73166 0.74692 0.75995 0.76151 Alpha virt. eigenvalues -- 0.77002 0.77879 0.79411 0.79983 0.80696 Alpha virt. eigenvalues -- 0.81209 0.82958 0.83888 0.85020 0.85470 Alpha virt. eigenvalues -- 0.87848 0.88799 0.90976 0.91653 0.92067 Alpha virt. eigenvalues -- 0.92749 0.93682 0.95927 0.97061 0.97708 Alpha virt. eigenvalues -- 0.98055 0.98677 1.00092 1.01472 1.03201 Alpha virt. eigenvalues -- 1.04746 1.07070 1.12494 1.15601 1.17009 Alpha virt. eigenvalues -- 1.20197 1.21713 1.23165 1.25701 1.30985 Alpha virt. eigenvalues -- 1.32319 1.32464 1.33403 1.33819 1.36282 Alpha virt. eigenvalues -- 1.40628 1.41202 1.43341 1.44122 1.44871 Alpha virt. eigenvalues -- 1.45710 1.46863 1.49153 1.50058 1.50900 Alpha virt. eigenvalues -- 1.52036 1.53194 1.54086 1.54699 1.55572 Alpha virt. eigenvalues -- 1.58066 1.60634 1.61441 1.62166 1.64579 Alpha virt. eigenvalues -- 1.65648 1.65745 1.66553 1.68923 1.70354 Alpha virt. eigenvalues -- 1.73284 1.76923 1.79147 1.81633 1.86128 Alpha virt. eigenvalues -- 1.87772 1.90791 1.91526 1.93060 1.98527 Alpha virt. eigenvalues -- 2.01155 2.02522 2.04402 2.07313 2.11911 Alpha virt. eigenvalues -- 2.13512 2.14165 2.16691 2.16960 2.19922 Alpha virt. eigenvalues -- 2.21516 2.23285 2.27255 2.27918 2.33787 Alpha virt. eigenvalues -- 2.34679 2.36848 2.39086 2.40464 2.44188 Alpha virt. eigenvalues -- 2.55041 2.56956 2.58306 2.61929 2.62940 Alpha virt. eigenvalues -- 2.69616 2.72566 2.75282 2.75731 2.81994 Alpha virt. eigenvalues -- 2.82606 2.83662 2.89840 2.92380 2.96312 Alpha virt. eigenvalues -- 2.97628 2.98785 2.99351 3.01746 3.06775 Alpha virt. eigenvalues -- 3.08992 3.15685 3.21795 3.24041 3.25587 Alpha virt. eigenvalues -- 3.29954 3.30899 3.34647 3.35164 3.40416 Alpha virt. eigenvalues -- 3.40855 3.45711 3.47488 3.48612 3.51624 Alpha virt. eigenvalues -- 3.53011 3.53080 3.56092 3.59038 3.59693 Alpha virt. eigenvalues -- 3.60953 3.62247 3.68253 3.69353 3.70766 Alpha virt. eigenvalues -- 3.72278 3.74690 3.77722 3.78058 3.80142 Alpha virt. eigenvalues -- 3.80329 3.81771 3.84200 3.90117 3.90748 Alpha virt. eigenvalues -- 3.91263 3.93102 3.99323 4.03810 4.04766 Alpha virt. eigenvalues -- 4.05937 4.09371 4.13046 4.15262 4.18559 Alpha virt. eigenvalues -- 4.20627 4.21100 4.31990 4.45221 4.56191 Alpha virt. eigenvalues -- 4.69117 4.77239 4.88765 4.90085 5.09359 Alpha virt. eigenvalues -- 5.09821 5.12910 5.27031 5.31072 5.38893 Alpha virt. eigenvalues -- 5.49749 6.46418 6.49337 6.49546 6.52097 Alpha virt. eigenvalues -- 6.55186 6.56528 6.62623 6.65029 6.71724 Alpha virt. eigenvalues -- 9.15118 9.15846 9.18305 9.19186 9.22070 Alpha virt. eigenvalues -- 9.23544 9.27850 9.32610 9.35870 9.43234 Alpha virt. eigenvalues -- 9.61751 9.62533 9.66829 9.79830 9.82751 Alpha virt. eigenvalues -- 23.69423 23.78908 24.06909 24.10134 24.13939 Alpha virt. eigenvalues -- 24.19117 24.23661 35.72631 66.93360 66.96888 Alpha virt. eigenvalues -- 66.98649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.820097 -1.285197 -1.334725 -0.440635 -0.026535 0.148242 2 C -1.285197 12.466791 -1.165947 0.281986 -1.693148 0.283343 3 C -1.334725 -1.165947 13.564334 -0.547445 0.619013 -1.318567 4 C -0.440635 0.281986 -0.547445 7.170010 -0.285405 0.896477 5 C -0.026535 -1.693148 0.619013 -0.285405 8.288470 -1.657983 6 C 0.148242 0.283343 -1.318567 0.896477 -1.657983 9.941810 7 C 1.578369 -2.905622 -3.861709 -1.147894 1.197701 -3.039502 8 N 0.041970 0.159611 -0.115267 0.073837 -0.524360 0.644044 9 H 0.000782 -0.007502 -0.003157 -0.001885 -0.058844 -0.006785 10 H -0.004641 -0.018001 0.012379 -0.003778 0.106929 -0.032199 11 H 0.003816 0.016531 -0.003417 -0.032923 0.302805 0.042397 12 H 0.000692 0.006687 -0.003170 0.369654 -0.060745 0.007882 13 H 0.044956 -0.056742 0.356013 -0.077119 0.008412 0.020626 14 F 0.188819 -0.005648 0.214075 0.002870 -0.000171 0.048554 15 F 0.191065 0.074483 -0.117485 0.031164 -0.000827 0.009333 16 F 0.194200 0.075704 -0.103279 0.031998 -0.003053 0.001905 7 8 9 10 11 12 1 C 1.578369 0.041970 0.000782 -0.004641 0.003816 0.000692 2 C -2.905622 0.159611 -0.007502 -0.018001 0.016531 0.006687 3 C -3.861709 -0.115267 -0.003157 0.012379 -0.003417 -0.003170 4 C -1.147894 0.073837 -0.001885 -0.003778 -0.032923 0.369654 5 C 1.197701 -0.524360 -0.058844 0.106929 0.302805 -0.060745 6 C -3.039502 0.644044 -0.006785 -0.032199 0.042397 0.007882 7 C 15.213420 -0.673824 0.107314 -0.002590 -0.034283 -0.000119 8 N -0.673824 7.290898 0.272806 0.301320 0.002827 -0.001170 9 H 0.107314 0.272806 0.547976 -0.032799 0.004608 -0.000037 10 H -0.002590 0.301320 -0.032799 0.468796 -0.000676 0.000019 11 H -0.034283 0.002827 0.004608 -0.000676 0.672358 -0.005631 12 H -0.000119 -0.001170 -0.000037 0.000019 -0.005631 0.644884 13 H 0.007867 0.001449 -0.000011 -0.000014 -0.000326 -0.005400 14 F -0.280195 0.000448 -0.000003 -0.000076 0.000002 0.000018 15 F -0.018175 0.000058 -0.000001 0.000003 -0.000002 0.000018 16 F -0.029159 0.000294 -0.000000 -0.000005 -0.000003 0.000016 13 14 15 16 1 C 0.044956 0.188819 0.191065 0.194200 2 C -0.056742 -0.005648 0.074483 0.075704 3 C 0.356013 0.214075 -0.117485 -0.103279 4 C -0.077119 0.002870 0.031164 0.031998 5 C 0.008412 -0.000171 -0.000827 -0.003053 6 C 0.020626 0.048554 0.009333 0.001905 7 C 0.007867 -0.280195 -0.018175 -0.029159 8 N 0.001449 0.000448 0.000058 0.000294 9 H -0.000011 -0.000003 -0.000001 -0.000000 10 H -0.000014 -0.000076 0.000003 -0.000005 11 H -0.000326 0.000002 -0.000002 -0.000003 12 H -0.005400 0.000018 0.000018 0.000016 13 H 0.640027 -0.000030 0.002081 0.002127 14 F -0.000030 9.127680 -0.004619 -0.004625 15 F 0.002081 -0.004619 9.137648 -0.014683 16 F 0.002127 -0.004625 -0.014683 9.139136 Mulliken charges: 1 1 C 0.878725 2 C -0.227328 3 C -0.191647 4 C -0.320910 5 C -0.212260 6 C 0.010423 7 C -0.111599 8 N -0.474942 9 H 0.177538 10 H 0.205331 11 H 0.031916 12 H 0.046403 13 H 0.056083 14 F -0.287098 15 F -0.290061 16 F -0.290574 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.878725 2 C -0.227328 3 C -0.135564 4 C -0.274507 5 C -0.180344 6 C 0.010423 7 C -0.111599 8 N -0.092073 14 F -0.287098 15 F -0.290061 16 F -0.290574 Electronic spatial extent (au): = 1926.8529 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4172 Y= 2.5859 Z= 0.6442 Tot= 2.6974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.1593 YY= -75.0797 ZZ= -73.6888 XY= 0.3267 XZ= -2.4736 YZ= -1.4194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1834 YY= 0.8962 ZZ= 2.2871 XY= 0.3267 XZ= -2.4736 YZ= -1.4194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.5270 YYY= -1.0738 ZZZ= 0.3575 XYY= 16.0039 XXY= -2.7929 XXZ= 9.4494 XZZ= 20.9925 YZZ= -3.7746 YYZ= 3.3349 XYZ= 5.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1650.3125 YYYY= -651.5227 ZZZZ= -182.3936 XXXY= 0.8607 XXXZ= -37.0850 YYYX= 17.1992 YYYZ= -7.6206 ZZZX= -1.9907 ZZZY= -1.1769 XXYY= -391.6310 XXZZ= -350.1181 YYZZ= -154.9668 XXYZ= -17.8162 YYXZ= -10.6210 ZZXY= -8.9903 N-N= 5.761020398484D+02 E-N=-2.634636472188D+03 KE= 6.205834641959D+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 -0.021741306 0.000150187 0.015112319 2 6 -0.012912524 0.000965833 0.027338138 3 6 -0.003115623 -0.000049539 0.009063995 4 6 -0.018658709 0.000652925 -0.020780511 5 6 -0.010640665 0.000549071 -0.013585626 6 6 -0.001892532 -0.007302041 0.000644959 7 6 -0.009223219 -0.000950725 -0.003060150 8 7 0.003411939 -0.005745618 0.003324683 9 1 0.005671774 0.005620820 -0.044672104 10 1 0.045375243 0.006568254 0.013226107 11 1 0.003376328 -0.000055998 0.000502679 12 1 -0.003463226 0.000016704 -0.002224881 13 1 0.000721144 -0.000308064 0.003318025 14 9 0.086415158 0.000002518 0.005391672 15 9 -0.031682903 -0.061721937 0.003224467 16 9 -0.031640879 0.061607611 0.003176229 ------------------------------------------------------------------- Cartesian Forces: Max 0.086415158 RMS 0.022591759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083270343 RMS 0.022874948 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 0.01048 0.01200 0.01201 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 0.22068 0.23475 Eigenvalues --- 0.24896 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 0.38679 0.38998 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-9.17474524D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.05739132 RMS(Int)= 0.00208403 Iteration 2 RMS(Cart)= 0.00281232 RMS(Int)= 0.00050460 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00050454 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02690 0.00000 -0.04499 -0.04499 2.86519 R2 2.81569 -0.08327 0.00000 -0.12314 -0.12314 2.69255 R3 2.81569 -0.06641 0.00000 -0.09820 -0.09820 2.71749 R4 2.81569 -0.06628 0.00000 -0.09801 -0.09801 2.71768 R5 2.69191 -0.01439 0.00000 -0.01765 -0.01765 2.67426 R6 2.69191 -0.02756 0.00000 -0.03401 -0.03395 2.65796 R7 2.69191 -0.03634 0.00000 -0.04488 -0.04494 2.64697 R8 2.05980 -0.00103 0.00000 -0.00148 -0.00148 2.05832 R9 2.69191 -0.02549 0.00000 -0.03161 -0.03167 2.66025 R10 2.05980 -0.00411 0.00000 -0.00589 -0.00589 2.05391 R11 2.69191 -0.02499 0.00000 -0.03105 -0.03105 2.66087 R12 2.05980 0.00050 0.00000 0.00072 0.00072 2.06052 R13 2.69191 -0.02722 0.00000 -0.03374 -0.03367 2.65824 R14 2.87238 -0.06122 0.00000 -0.09760 -0.09760 2.77479 R15 2.02201 -0.04487 0.00000 -0.06095 -0.06095 1.96105 R16 2.02201 -0.04637 0.00000 -0.06299 -0.06299 1.95902 A1 1.91063 0.03771 0.00000 0.07236 0.07034 1.98097 A2 1.91063 0.02608 0.00000 0.04670 0.04533 1.95596 A3 1.91063 0.02609 0.00000 0.04672 0.04534 1.95598 A4 1.91063 -0.02907 0.00000 -0.05082 -0.05264 1.85799 A5 1.91063 -0.02909 0.00000 -0.05085 -0.05267 1.85797 A6 1.91063 -0.03172 0.00000 -0.06411 -0.06475 1.84589 A7 2.09440 -0.02020 0.00000 -0.03759 -0.03761 2.05679 A8 2.09440 -0.00042 0.00000 -0.00109 -0.00111 2.09328 A9 2.09440 0.02062 0.00000 0.03868 0.03872 2.13312 A10 2.09440 -0.00531 0.00000 -0.01003 -0.01012 2.08428 A11 2.09440 0.00598 0.00000 0.01336 0.01340 2.10779 A12 2.09440 -0.00068 0.00000 -0.00332 -0.00328 2.09111 A13 2.09440 -0.00253 0.00000 -0.00479 -0.00493 2.08946 A14 2.09440 0.00106 0.00000 0.00189 0.00196 2.09636 A15 2.09440 0.00147 0.00000 0.00290 0.00297 2.09736 A16 2.09440 -0.00376 0.00000 -0.00764 -0.00771 2.08669 A17 2.09440 -0.00160 0.00000 -0.00489 -0.00485 2.08954 A18 2.09440 0.00536 0.00000 0.01253 0.01256 2.10695 A19 2.09440 0.02123 0.00000 0.03913 0.03919 2.13358 A20 2.09440 -0.00928 0.00000 -0.01711 -0.01714 2.07725 A21 2.09440 -0.01195 0.00000 -0.02202 -0.02205 2.07234 A22 2.09440 -0.03026 0.00000 -0.05534 -0.05516 2.03924 A23 2.09440 -0.00243 0.00000 -0.01095 -0.01173 2.08267 A24 2.09440 -0.01337 0.00000 -0.03834 -0.03912 2.05527 A25 1.98179 0.00999 0.00000 0.01949 0.01857 2.00036 D1 3.14159 -0.00004 0.00000 -0.00025 -0.00025 3.14135 D2 -0.00000 0.00006 0.00000 0.00037 0.00037 0.00037 D3 -1.04720 0.00341 0.00000 0.01042 0.01087 -1.03633 D4 2.09440 0.00351 0.00000 0.01104 0.01148 2.10588 D5 1.04720 -0.00349 0.00000 -0.01090 -0.01134 1.03586 D6 -2.09440 -0.00339 0.00000 -0.01027 -0.01072 -2.10512 D7 3.14159 -0.00009 0.00000 -0.00055 -0.00056 3.14103 D8 0.00000 -0.00010 0.00000 -0.00055 -0.00056 -0.00056 D9 0.00000 -0.00020 0.00000 -0.00118 -0.00120 -0.00120 D10 3.14159 -0.00020 0.00000 -0.00117 -0.00119 3.14040 D11 3.14159 0.00006 0.00000 0.00030 0.00028 -3.14132 D12 -0.00000 0.00017 0.00000 0.00093 0.00092 0.00092 D13 -0.00000 0.00014 0.00000 0.00081 0.00080 0.00080 D14 3.14159 0.00010 0.00000 0.00063 0.00063 -3.14096 D15 3.14159 0.00014 0.00000 0.00081 0.00079 -3.14080 D16 0.00000 0.00011 0.00000 0.00063 0.00062 0.00062 D17 0.00000 -0.00004 0.00000 -0.00020 -0.00019 -0.00019 D18 3.14159 0.00016 0.00000 0.00093 0.00094 -3.14065 D19 3.14159 -0.00001 0.00000 -0.00002 -0.00002 3.14157 D20 -0.00000 0.00019 0.00000 0.00111 0.00111 0.00111 D21 -0.00000 0.00001 0.00000 -0.00005 -0.00007 -0.00007 D22 3.14159 0.00083 0.00000 0.00493 0.00498 -3.13661 D23 3.14159 -0.00019 0.00000 -0.00118 -0.00121 3.14038 D24 -0.00000 0.00063 0.00000 0.00380 0.00384 0.00384 D25 0.00000 -0.00007 0.00000 -0.00032 -0.00029 -0.00029 D26 3.14159 -0.00089 0.00000 -0.00529 -0.00532 3.13628 D27 -0.26180 -0.00582 0.00000 -0.03575 -0.03548 -0.29728 D28 -2.87979 0.00381 0.00000 0.02281 0.02265 -2.85715 D29 2.87979 -0.00500 0.00000 -0.03077 -0.03061 2.84918 D30 0.26180 0.00463 0.00000 0.02778 0.02751 0.28931 Item Value Threshold Converged? Maximum Force 0.083270 0.000450 NO RMS Force 0.022875 0.000300 NO Maximum Displacement 0.193196 0.001800 NO RMS Displacement 0.057510 0.001200 NO Predicted change in Energy=-4.390733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016160 -0.000307 0.065018 2 6 0 -0.046061 0.000310 1.580914 3 6 0 1.191959 -0.002360 2.266460 4 6 0 1.202845 -0.001192 3.667134 5 6 0 -0.014290 0.001636 4.374463 6 6 0 -1.230273 0.003494 3.664500 7 6 0 -1.278540 0.002707 2.258648 8 7 0 -2.492774 0.012829 4.414212 9 1 0 -2.489294 -0.247203 5.418843 10 1 0 -3.358637 -0.243308 3.904943 11 1 0 -0.005900 0.003435 5.464811 12 1 0 2.147251 -0.002623 4.205100 13 1 0 2.132789 -0.005298 1.717624 14 9 0 -1.311346 0.002209 -0.528823 15 9 0 0.675905 1.144701 -0.462187 16 9 0 0.671085 -1.148698 -0.461409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516192 0.000000 3 C 2.511156 1.415158 0.000000 4 C 3.802790 2.431477 1.400717 0.000000 5 C 4.309446 2.793730 2.428730 1.407743 0.000000 6 C 3.798731 2.396601 2.796741 2.433124 1.408071 7 C 2.530934 1.406533 2.470517 2.853265 2.464752 8 N 5.004926 3.743546 4.265012 3.770401 2.478828 9 H 5.902610 4.556353 4.852741 4.094007 2.697831 10 H 5.096688 4.053840 4.842583 4.574089 3.386015 11 H 5.399804 3.884105 3.415311 2.166271 1.090381 12 H 4.671256 3.420084 2.161228 1.086882 2.168171 13 H 2.710925 2.183142 1.089216 2.159954 3.415961 14 F 1.424837 2.460070 3.752355 4.891546 5.071940 15 F 1.438034 2.450536 3.004593 4.317642 5.017585 16 F 1.438135 2.450633 3.004441 4.317917 5.017835 6 7 8 9 10 6 C 0.000000 7 C 1.406681 0.000000 8 N 1.468354 2.474050 0.000000 9 H 2.173869 3.393408 1.037745 0.000000 10 H 2.156074 2.664135 1.036667 1.745756 0.000000 11 H 2.177202 3.449506 2.699701 2.496433 3.706064 12 H 3.420520 3.940146 4.644761 4.799015 5.519314 13 H 3.885948 3.453974 5.354227 5.926314 5.915807 14 F 4.194107 2.787664 5.082271 6.068320 4.889782 15 F 4.686728 3.539343 5.924603 6.822199 6.105401 16 F 4.686772 3.539136 5.927126 6.736324 6.010276 11 12 13 14 15 11 H 0.000000 12 H 2.494588 0.000000 13 H 4.314565 2.487519 0.000000 14 F 6.134153 5.862759 4.112013 0.000000 15 F 6.074262 5.026408 2.862969 2.293228 0.000000 16 F 6.075014 5.026814 2.862190 2.293287 2.293405 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 1.736325 -0.218658 0.000727 2 6 0 0.262418 0.136904 -0.002986 3 6 0 -0.086753 1.508251 0.009601 4 6 0 -1.438858 1.874045 0.005920 5 6 0 -2.431717 0.876176 -0.009232 6 6 0 -2.053341 -0.480056 -0.020761 7 6 0 -0.705706 -0.883317 -0.017791 8 7 0 -3.098675 -1.511002 -0.042910 9 1 0 -4.070637 -1.254982 0.215270 10 1 0 -2.826697 -2.479807 0.206336 11 1 0 -3.484274 1.160852 -0.012988 12 1 0 -1.719731 2.923970 0.014887 13 1 0 0.682723 2.279058 0.022068 14 9 0 1.982291 -1.622042 -0.012393 15 9 0 2.426491 0.326510 -1.136991 16 9 0 2.415121 0.303071 1.156265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0196303 0.7120078 0.5877444 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 588.2990751572 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= 2.35D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 0.000165 -0.000036 -0.005890 Ang= 0.68 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) = -624.211022688 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0047 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 -0.015424694 0.000111102 -0.013499631 2 6 -0.007296189 0.000744791 0.013192403 3 6 0.002655291 0.000061705 0.002427142 4 6 -0.008013045 0.000515813 -0.010369930 5 6 -0.005090878 0.000691747 -0.005335492 6 6 -0.008877463 -0.005797381 0.010932089 7 6 -0.006901251 -0.000866978 -0.009593009 8 7 0.004946221 -0.000003485 0.001681727 9 1 0.003079864 0.001952133 -0.023950822 10 1 0.024462244 0.003047873 0.005451945 11 1 0.001504038 -0.000074127 0.000124193 12 1 -0.001219015 -0.000023233 -0.000690730 13 1 -0.000185763 -0.000204159 0.001585761 14 9 0.055279735 -0.000116104 0.013885859 15 9 -0.019566478 -0.037388961 0.007134359 16 9 -0.019352617 0.037349266 0.007024135 ------------------------------------------------------------------- Cartesian Forces: Max 0.055279735 RMS 0.014007311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056037233 RMS 0.012895758 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= -4.56D-02 DEPred=-4.39D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1957D-01 Trust test= 1.04D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.01068 0.01223 0.01528 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.10074 0.10461 0.15845 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.22062 0.23074 Eigenvalues --- 0.24051 0.24983 0.25000 0.25000 0.25000 Eigenvalues --- 0.26144 0.27818 0.28798 0.31061 0.33450 Eigenvalues --- 0.33515 0.34812 0.34813 0.34825 0.37225 Eigenvalues --- 0.37368 0.38575 0.39056 0.41726 0.41790 Eigenvalues --- 0.41790 0.45287 RFO step: Lambda=-5.81396327D-03 EMin= 2.29952768D-03 Quartic linear search produced a step of 0.93516. Iteration 1 RMS(Cart)= 0.06547519 RMS(Int)= 0.00204816 Iteration 2 RMS(Cart)= 0.00241345 RMS(Int)= 0.00101988 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00101986 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00101986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86519 -0.01452 -0.04207 -0.00220 -0.04427 2.82092 R2 2.69255 -0.05604 -0.11516 -0.07322 -0.18837 2.50418 R3 2.71749 -0.04180 -0.09183 -0.04200 -0.13383 2.58366 R4 2.71768 -0.04164 -0.09166 -0.04148 -0.13313 2.58455 R5 2.67426 -0.00475 -0.01651 0.01124 -0.00520 2.66906 R6 2.65796 -0.01178 -0.03175 0.01004 -0.02156 2.63641 R7 2.64697 -0.01635 -0.04203 0.00894 -0.03318 2.61379 R8 2.05832 -0.00096 -0.00139 -0.00232 -0.00371 2.05461 R9 2.66025 -0.00971 -0.02961 0.01450 -0.01527 2.64498 R10 2.05391 -0.00140 -0.00551 0.00393 -0.00158 2.05233 R11 2.66087 -0.01011 -0.02903 0.01193 -0.01717 2.64370 R12 2.06052 0.00014 0.00067 -0.00068 -0.00000 2.06052 R13 2.65824 -0.00540 -0.03149 0.03865 0.00724 2.66548 R14 2.77479 -0.03649 -0.09127 -0.02763 -0.11890 2.65589 R15 1.96105 -0.02367 -0.05700 -0.00346 -0.06046 1.90059 R16 1.95902 -0.02386 -0.05891 -0.00055 -0.05945 1.89956 A1 1.98097 0.01467 0.06578 -0.03531 0.02838 2.00935 A2 1.95596 0.00976 0.04239 -0.02525 0.01580 1.97176 A3 1.95598 0.00982 0.04240 -0.02484 0.01623 1.97220 A4 1.85799 -0.01202 -0.04923 0.03268 -0.01836 1.83963 A5 1.85797 -0.01206 -0.04925 0.03252 -0.01855 1.83942 A6 1.84589 -0.01392 -0.06055 0.02941 -0.03162 1.81427 A7 2.05679 -0.01183 -0.03517 -0.00726 -0.04254 2.01425 A8 2.09328 -0.00057 -0.00104 -0.00230 -0.00345 2.08983 A9 2.13312 0.01240 0.03621 0.00956 0.04599 2.17910 A10 2.08428 -0.00340 -0.00946 -0.00618 -0.01568 2.06860 A11 2.10779 0.00302 0.01253 -0.00365 0.00890 2.11669 A12 2.09111 0.00039 -0.00307 0.00982 0.00677 2.09789 A13 2.08946 -0.00085 -0.00461 0.00318 -0.00170 2.08777 A14 2.09636 0.00043 0.00184 -0.00022 0.00175 2.09810 A15 2.09736 0.00042 0.00278 -0.00296 -0.00005 2.09731 A16 2.08669 -0.00105 -0.00721 0.00867 0.00121 2.08790 A17 2.08954 -0.00103 -0.00454 0.00063 -0.00379 2.08575 A18 2.10695 0.00207 0.01174 -0.00930 0.00257 2.10952 A19 2.13358 0.00944 0.03665 -0.01365 0.02298 2.15656 A20 2.07725 -0.00338 -0.01603 0.01157 -0.00448 2.07277 A21 2.07234 -0.00607 -0.02062 0.00204 -0.01860 2.05374 A22 2.03924 -0.01654 -0.05158 -0.00159 -0.05280 1.98644 A23 2.08267 -0.00181 -0.01097 -0.00855 -0.02314 2.05953 A24 2.05527 -0.01016 -0.03658 -0.03359 -0.07390 1.98137 A25 2.00036 0.00657 0.01736 0.00620 0.01878 2.01913 D1 3.14135 -0.00003 -0.00023 -0.00091 -0.00111 3.14024 D2 0.00037 0.00005 0.00035 0.00004 0.00036 0.00073 D3 -1.03633 0.00216 0.01016 -0.00260 0.00807 -1.02826 D4 2.10588 0.00224 0.01074 -0.00166 0.00954 2.11542 D5 1.03586 -0.00223 -0.01060 0.00068 -0.01038 1.02548 D6 -2.10512 -0.00215 -0.01003 0.00163 -0.00891 -2.11402 D7 3.14103 -0.00001 -0.00053 0.00534 0.00480 -3.13735 D8 -0.00056 -0.00005 -0.00052 0.00213 0.00163 0.00107 D9 -0.00120 -0.00010 -0.00112 0.00436 0.00322 0.00203 D10 3.14040 -0.00014 -0.00111 0.00116 0.00005 3.14045 D11 -3.14132 -0.00001 0.00026 -0.00390 -0.00370 3.13817 D12 0.00092 0.00008 0.00086 -0.00290 -0.00204 -0.00112 D13 0.00080 0.00006 0.00075 -0.00251 -0.00172 -0.00092 D14 -3.14096 0.00003 0.00059 -0.00326 -0.00261 3.13961 D15 -3.14080 0.00010 0.00074 0.00067 0.00142 -3.13938 D16 0.00062 0.00007 0.00058 -0.00008 0.00053 0.00115 D17 -0.00019 -0.00004 -0.00018 -0.00059 -0.00071 -0.00090 D18 -3.14065 0.00013 0.00088 0.00122 0.00213 -3.13852 D19 3.14157 -0.00001 -0.00002 0.00016 0.00019 -3.14143 D20 0.00111 0.00016 0.00104 0.00197 0.00303 0.00414 D21 -0.00007 0.00003 -0.00006 0.00206 0.00193 0.00186 D22 -3.13661 0.00073 0.00465 0.00893 0.01370 -3.12292 D23 3.14038 -0.00014 -0.00113 0.00023 -0.00096 3.13943 D24 0.00384 0.00056 0.00359 0.00711 0.01081 0.01465 D25 -0.00029 -0.00005 -0.00027 -0.00032 -0.00056 -0.00084 D26 3.13628 -0.00074 -0.00497 -0.00715 -0.01217 3.12411 D27 -0.29728 -0.00490 -0.03318 -0.10220 -0.13386 -0.43114 D28 -2.85715 0.00280 0.02118 -0.03877 -0.01883 -2.87598 D29 2.84918 -0.00428 -0.02863 -0.09552 -0.12291 2.72627 D30 0.28931 0.00342 0.02573 -0.03209 -0.00788 0.28143 Item Value Threshold Converged? Maximum Force 0.056037 0.000450 NO RMS Force 0.012896 0.000300 NO Maximum Displacement 0.210321 0.001800 NO RMS Displacement 0.065983 0.001200 NO Predicted change in Energy=-2.274730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034501 -0.005460 0.118152 2 6 0 -0.092484 0.002167 1.609771 3 6 0 1.158798 -0.000029 2.264893 4 6 0 1.180219 0.001565 3.647886 5 6 0 -0.025671 0.006394 4.358423 6 6 0 -1.238870 0.010648 3.661791 7 6 0 -1.329832 0.008197 2.254216 8 7 0 -2.438608 0.038468 4.393299 9 1 0 -2.426478 -0.317240 5.333966 10 1 0 -3.247340 -0.202053 3.846909 11 1 0 -0.006582 0.010561 5.448628 12 1 0 2.127085 -0.001912 4.179798 13 1 0 2.089885 -0.005853 1.703500 14 9 0 -1.211483 -0.004985 -0.490737 15 9 0 0.640326 1.067112 -0.395137 16 9 0 0.634096 -1.087248 -0.385108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492764 0.000000 3 C 2.456112 1.412408 0.000000 4 C 3.732910 2.402850 1.383160 0.000000 5 C 4.240297 2.749468 2.405385 1.399663 0.000000 6 C 3.742744 2.350544 2.774932 2.419145 1.398987 7 C 2.498166 1.395125 2.488666 2.871013 2.475586 8 N 4.904950 3.640556 4.180063 3.694985 2.413403 9 H 5.746605 4.406719 4.730119 3.994091 2.611569 10 H 4.925911 3.872932 4.685897 4.436704 3.268677 11 H 5.330573 3.839828 3.390338 2.156676 1.090380 12 H 4.601025 3.395813 2.145797 1.086047 2.160170 13 H 2.650725 2.184396 1.087253 2.146668 3.394753 14 F 1.325154 2.379988 3.634797 4.780008 4.992057 15 F 1.367212 2.385534 2.912621 4.215793 4.915792 16 F 1.367683 2.386270 2.912020 4.212933 4.912477 6 7 8 9 10 6 C 0.000000 7 C 1.410513 0.000000 8 N 1.405436 2.409560 0.000000 9 H 2.077039 3.285331 1.005748 0.000000 10 H 2.028167 2.501542 1.005206 1.702475 0.000000 11 H 2.170558 3.457639 2.651274 2.444687 3.621218 12 H 3.405604 3.957050 4.570861 4.708128 5.388442 13 H 3.862096 3.463806 5.267280 5.802997 5.754882 14 F 4.152647 2.747534 5.036023 5.958261 4.795698 15 F 4.594144 3.467260 5.785072 6.644120 5.892340 16 F 4.592468 3.467426 5.791538 6.532061 5.810256 11 12 13 14 15 11 H 0.000000 12 H 2.482462 0.000000 13 H 4.292020 2.476581 0.000000 14 F 6.060371 5.741075 3.964052 0.000000 15 F 5.973641 4.927808 2.767083 2.141899 0.000000 16 F 5.970605 4.923955 2.766048 2.142104 2.154392 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 1.699846 -0.221400 0.001222 2 6 0 0.242047 0.099725 -0.005508 3 6 0 -0.075381 1.475964 0.004671 4 6 0 -1.408011 1.846408 0.004356 5 6 0 -2.400381 0.859428 -0.007049 6 6 0 -2.033160 -0.490450 -0.019093 7 6 0 -0.694332 -0.934395 -0.018356 8 7 0 -3.044248 -1.466039 -0.053436 9 1 0 -3.951525 -1.218562 0.303122 10 1 0 -2.720282 -2.388069 0.181819 11 1 0 -3.450326 1.153595 -0.010194 12 1 0 -1.683210 2.896966 0.013904 13 1 0 0.703203 2.234784 0.015562 14 9 0 1.991330 -1.514074 -0.006756 15 9 0 2.367842 0.308086 -1.067747 16 9 0 2.355061 0.291751 1.086545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1666608 0.7413815 0.6115334 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 604.0089503805 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-1704971/164708/Gau-484758.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000591 -0.000014 -0.001611 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) = -624.228203008 A.U. after 14 cycles NFock= 14 Conv=0.22D-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 -0.000798843 0.000042976 0.004502573 2 6 -0.000720246 0.000649805 0.008373530 3 6 0.000991620 -0.000067973 0.000031116 4 6 0.000072393 0.000018100 -0.000098592 5 6 -0.000071269 0.000488901 -0.001384715 6 6 0.005609087 -0.002701667 0.001441897 7 6 -0.000669343 -0.000765907 -0.004211278 8 7 -0.002103855 0.009004209 0.004097020 9 1 0.000004087 -0.003789446 0.001576838 10 1 -0.001810291 -0.002803182 -0.003278695 11 1 0.000346057 0.000091064 0.000211917 12 1 -0.000226314 -0.000014003 0.000336161 13 1 -0.000219705 -0.000090617 0.000360672 14 9 -0.013928062 -0.000012147 -0.006711634 15 9 0.006812469 0.008139376 -0.002674796 16 9 0.006712215 -0.008189490 -0.002572016 ------------------------------------------------------------------- Cartesian Forces: Max 0.013928062 RMS 0.004015272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015454810 RMS 0.003018186 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= -1.72D-02 DEPred=-2.27D-02 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 8.4853D-01 1.1553D+00 Trust test= 7.55D-01 RLast= 3.85D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.01094 0.01238 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.02314 0.09582 0.10188 0.15828 0.16000 Eigenvalues --- 0.16000 0.16001 0.16022 0.22068 0.23453 Eigenvalues --- 0.24490 0.24977 0.24999 0.25000 0.25011 Eigenvalues --- 0.27429 0.28567 0.30898 0.33450 0.33487 Eigenvalues --- 0.34799 0.34813 0.34820 0.36372 0.37216 Eigenvalues --- 0.37948 0.38584 0.39578 0.41739 0.41790 Eigenvalues --- 0.41823 0.47909 RFO step: Lambda=-2.93661610D-03 EMin= 2.30779477D-03 Quartic linear search produced a step of -0.11405. Iteration 1 RMS(Cart)= 0.04235113 RMS(Int)= 0.01632113 Iteration 2 RMS(Cart)= 0.01748149 RMS(Int)= 0.00168426 Iteration 3 RMS(Cart)= 0.00072294 RMS(Int)= 0.00149843 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00149843 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00149843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82092 0.00740 0.00505 0.01567 0.02072 2.84163 R2 2.50418 0.01545 0.02148 0.01615 0.03763 2.54181 R3 2.58366 0.01075 0.01526 0.01037 0.02563 2.60929 R4 2.58455 0.01071 0.01518 0.01032 0.02551 2.61005 R5 2.66906 0.00110 0.00059 0.00109 0.00166 2.67073 R6 2.63641 -0.00114 0.00246 -0.00562 -0.00318 2.63323 R7 2.61379 -0.00027 0.00378 -0.00553 -0.00176 2.61204 R8 2.05461 -0.00037 0.00042 -0.00136 -0.00094 2.05367 R9 2.64498 -0.00074 0.00174 -0.00432 -0.00257 2.64241 R10 2.05233 -0.00003 0.00018 -0.00050 -0.00032 2.05201 R11 2.64370 -0.00058 0.00196 -0.00400 -0.00203 2.64168 R12 2.06052 0.00022 0.00000 0.00058 0.00058 2.06110 R13 2.66548 0.00326 -0.00083 0.00625 0.00543 2.67092 R14 2.65589 0.00463 0.01356 -0.00354 0.01002 2.66591 R15 1.90059 0.00282 0.00690 -0.00178 0.00512 1.90570 R16 1.89956 0.00391 0.00678 0.00079 0.00757 1.90713 A1 2.00935 0.00096 -0.00324 0.01539 0.01219 2.02154 A2 1.97176 -0.00230 -0.00180 -0.00616 -0.00802 1.96374 A3 1.97220 -0.00234 -0.00185 -0.00636 -0.00827 1.96393 A4 1.83963 0.00179 0.00209 0.00533 0.00746 1.84708 A5 1.83942 0.00177 0.00212 0.00506 0.00720 1.84662 A6 1.81427 0.00052 0.00361 -0.01484 -0.01138 1.80289 A7 2.01425 -0.00078 0.00485 -0.00952 -0.00467 2.00957 A8 2.08983 0.00024 0.00039 0.00032 0.00072 2.09055 A9 2.17910 0.00054 -0.00524 0.00919 0.00391 2.18302 A10 2.06860 0.00022 0.00179 -0.00179 -0.00001 2.06859 A11 2.11669 0.00009 -0.00102 0.00285 0.00184 2.11854 A12 2.09789 -0.00031 -0.00077 -0.00107 -0.00183 2.09606 A13 2.08777 -0.00008 0.00019 -0.00129 -0.00108 2.08668 A14 2.09810 0.00045 -0.00020 0.00294 0.00274 2.10084 A15 2.09731 -0.00037 0.00001 -0.00165 -0.00165 2.09566 A16 2.08790 0.00024 -0.00014 0.00038 0.00028 2.08818 A17 2.08575 -0.00047 0.00043 -0.00327 -0.00285 2.08290 A18 2.10952 0.00023 -0.00029 0.00288 0.00256 2.11209 A19 2.15656 0.00029 -0.00262 0.00595 0.00328 2.15984 A20 2.07277 0.00140 0.00051 0.00311 0.00352 2.07629 A21 2.05374 -0.00170 0.00212 -0.00941 -0.00739 2.04635 A22 1.98644 -0.00122 0.00602 -0.01242 -0.00639 1.98005 A23 2.05953 -0.00078 0.00264 -0.04255 -0.04499 2.01454 A24 1.98137 -0.00320 0.00843 -0.06517 -0.06214 1.91924 A25 2.01913 0.00062 -0.00214 -0.03845 -0.04890 1.97023 D1 3.14024 -0.00006 0.00013 -0.00315 -0.00303 3.13721 D2 0.00073 0.00003 -0.00004 0.00402 0.00398 0.00471 D3 -1.02826 0.00126 -0.00092 0.01109 0.01011 -1.01816 D4 2.11542 0.00135 -0.00109 0.01827 0.01711 2.13253 D5 1.02548 -0.00132 0.00118 -0.01687 -0.01562 1.00986 D6 -2.11402 -0.00123 0.00102 -0.00970 -0.00861 -2.12263 D7 -3.13735 -0.00003 -0.00055 0.00098 0.00042 -3.13693 D8 0.00107 -0.00002 -0.00019 0.00088 0.00068 0.00176 D9 0.00203 -0.00013 -0.00037 -0.00663 -0.00702 -0.00499 D10 3.14045 -0.00012 -0.00001 -0.00673 -0.00675 3.13370 D11 3.13817 0.00006 0.00042 -0.00124 -0.00083 3.13734 D12 -0.00112 0.00017 0.00023 0.00669 0.00693 0.00581 D13 -0.00092 -0.00001 0.00020 0.00050 0.00067 -0.00025 D14 3.13961 0.00005 0.00030 0.00259 0.00289 -3.14069 D15 -3.13938 -0.00002 -0.00016 0.00059 0.00041 -3.13897 D16 0.00115 0.00004 -0.00006 0.00269 0.00262 0.00377 D17 -0.00090 0.00009 0.00008 0.00474 0.00482 0.00392 D18 -3.13852 0.00014 -0.00024 0.00818 0.00795 -3.13056 D19 -3.14143 0.00004 -0.00002 0.00264 0.00261 -3.13882 D20 0.00414 0.00008 -0.00035 0.00609 0.00574 0.00988 D21 0.00186 -0.00006 -0.00022 -0.00455 -0.00478 -0.00291 D22 -3.12292 0.00021 -0.00156 0.02130 0.01980 -3.10312 D23 3.13943 -0.00010 0.00011 -0.00806 -0.00797 3.13145 D24 0.01465 0.00016 -0.00123 0.01779 0.01660 0.03125 D25 -0.00084 -0.00007 0.00006 -0.00101 -0.00094 -0.00179 D26 3.12411 -0.00031 0.00139 -0.02648 -0.02503 3.09908 D27 -0.43114 -0.00274 0.01527 -0.31974 -0.30148 -0.73263 D28 -2.87598 0.00153 0.00215 -0.10924 -0.11004 -2.98602 D29 2.72627 -0.00251 0.01402 -0.29556 -0.27860 2.44767 D30 0.28143 0.00176 0.00090 -0.08506 -0.08716 0.19428 Item Value Threshold Converged? Maximum Force 0.015455 0.000450 NO RMS Force 0.003018 0.000300 NO Maximum Displacement 0.341408 0.001800 NO RMS Displacement 0.057377 0.001200 NO Predicted change in Energy=-1.389652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051103 -0.015284 0.122209 2 6 0 -0.103695 0.002182 1.624914 3 6 0 1.153912 0.002234 2.269749 4 6 0 1.187095 0.012161 3.651545 5 6 0 -0.012308 0.022111 4.370283 6 6 0 -1.229925 0.017136 3.683587 7 6 0 -1.336580 0.005763 2.274274 8 7 0 -2.430752 0.074773 4.421746 9 1 0 -2.456873 -0.497905 5.251409 10 1 0 -3.218557 -0.082951 3.811016 11 1 0 0.018012 0.040412 5.460395 12 1 0 2.136877 0.013335 4.177888 13 1 0 2.080794 -0.008005 1.702450 14 9 0 -1.240594 -0.020845 -0.505714 15 9 0 0.642856 1.060533 -0.395073 16 9 0 0.639399 -1.105318 -0.370429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503726 0.000000 3 C 2.462578 1.413289 0.000000 4 C 3.740333 2.402804 1.382230 0.000000 5 C 4.248415 2.746962 2.402646 1.398303 0.000000 6 C 3.751544 2.346647 2.771613 2.417237 1.397915 7 C 2.506846 1.393444 2.490498 2.875039 2.479358 8 N 4.914962 3.639056 4.181647 3.699452 2.419565 9 H 5.685889 4.351895 4.709374 4.012260 2.650037 10 H 4.862576 3.806397 4.636944 4.409563 3.256356 11 H 5.338923 3.837601 3.387027 2.153948 1.090687 12 H 4.608319 3.396757 2.146471 1.085875 2.157798 13 H 2.653713 2.185888 1.086758 2.144312 3.391064 14 F 1.345068 2.415087 3.665704 4.814308 5.028506 15 F 1.380776 2.399540 2.912465 4.215494 4.920993 16 F 1.381180 2.400029 2.908940 4.210107 4.916316 6 7 8 9 10 6 C 0.000000 7 C 1.413389 0.000000 8 N 1.410739 2.411143 0.000000 9 H 2.056388 3.220570 1.008456 0.000000 10 H 1.995223 2.431314 1.009210 1.681392 0.000000 11 H 2.171390 3.462295 2.660153 2.541361 3.634700 12 H 3.402897 3.960897 4.574547 4.745140 5.368850 13 H 3.858289 3.464912 5.268346 5.781481 5.703928 14 F 4.189487 2.781771 5.070057 5.903505 4.748721 15 F 4.607760 3.486563 5.798321 6.627201 5.823165 16 F 4.603186 3.483310 5.812347 6.446775 5.780445 11 12 13 14 15 11 H 0.000000 12 H 2.476923 0.000000 13 H 4.287140 2.476165 0.000000 14 F 6.097728 5.774478 3.988454 0.000000 15 F 5.976419 4.923484 2.758449 2.174627 0.000000 16 F 5.974724 4.917419 2.752915 2.174570 2.165994 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 1.700451 -0.226846 0.001649 2 6 0 0.231435 0.094268 -0.006784 3 6 0 -0.081986 1.472334 0.002584 4 6 0 -1.412586 1.846580 0.001316 5 6 0 -2.405917 0.862491 -0.009398 6 6 0 -2.042015 -0.487220 -0.013927 7 6 0 -0.702935 -0.939470 -0.011701 8 7 0 -3.054747 -1.467609 -0.072213 9 1 0 -3.862235 -1.290824 0.505449 10 1 0 -2.657293 -2.382962 0.078332 11 1 0 -3.454666 1.161810 -0.020849 12 1 0 -1.687416 2.897083 0.007498 13 1 0 0.697157 2.229872 0.013340 14 9 0 2.014376 -1.534763 -0.001810 15 9 0 2.368151 0.323615 -1.074320 16 9 0 2.354029 0.313976 1.091606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1433140 0.7378408 0.6081964 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 601.6285161386 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= 2.33D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000325 -0.000105 -0.001315 Ang= 0.16 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) = -624.229725149 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 0.000235386 0.000091092 -0.000389424 2 6 -0.000209717 -0.000024819 -0.000231618 3 6 0.000246211 0.000026552 -0.001259511 4 6 0.000406133 -0.000809499 0.000062883 5 6 -0.001254912 -0.000245082 -0.000310190 6 6 0.006258660 -0.000304617 -0.002352411 7 6 0.000258507 0.000482902 -0.001474964 8 7 -0.003858620 0.005809605 0.005774693 9 1 -0.000601833 -0.002518526 0.002016581 10 1 -0.001778634 -0.002925655 -0.002370580 11 1 -0.000321835 0.000436600 -0.000318018 12 1 0.000008664 -0.000027652 0.000061435 13 1 -0.000287932 0.000021326 -0.000043091 14 9 0.003871861 0.000044961 0.001529896 15 9 -0.001502822 0.000142310 -0.000325989 16 9 -0.001469115 -0.000199496 -0.000369691 ------------------------------------------------------------------- Cartesian Forces: Max 0.006258660 RMS 0.001960178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008161963 RMS 0.001401493 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= -1.52D-03 DEPred=-1.39D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 1.4270D+00 1.3517D+00 Trust test= 1.10D+00 RLast= 4.51D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00316 0.01095 0.01263 0.01696 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01784 Eigenvalues --- 0.01924 0.09423 0.10872 0.15295 0.15999 Eigenvalues --- 0.16001 0.16004 0.16052 0.22069 0.23449 Eigenvalues --- 0.24585 0.24957 0.24988 0.25000 0.25039 Eigenvalues --- 0.26390 0.28624 0.31052 0.33450 0.33550 Eigenvalues --- 0.34805 0.34810 0.34827 0.37202 0.37432 Eigenvalues --- 0.38452 0.38925 0.41305 0.41535 0.41787 Eigenvalues --- 0.45979 0.51494 RFO step: Lambda=-1.22418567D-03 EMin= 2.36812917D-03 Quartic linear search produced a step of 0.00404. Iteration 1 RMS(Cart)= 0.04148122 RMS(Int)= 0.00388084 Iteration 2 RMS(Cart)= 0.00349412 RMS(Int)= 0.00100114 Iteration 3 RMS(Cart)= 0.00001346 RMS(Int)= 0.00100104 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00100104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84163 -0.00041 0.00008 0.00852 0.00860 2.85023 R2 2.54181 -0.00414 0.00015 0.00584 0.00599 2.54780 R3 2.60929 -0.00052 0.00010 0.01072 0.01082 2.62011 R4 2.61005 -0.00045 0.00010 0.01089 0.01099 2.62104 R5 2.67073 -0.00071 0.00001 -0.00095 -0.00095 2.66978 R6 2.63323 0.00062 -0.00001 -0.00022 -0.00023 2.63300 R7 2.61204 0.00063 -0.00001 0.00042 0.00041 2.61244 R8 2.05367 -0.00022 -0.00000 -0.00110 -0.00110 2.05257 R9 2.64241 0.00099 -0.00001 0.00086 0.00084 2.64325 R10 2.05201 0.00004 -0.00000 -0.00010 -0.00010 2.05191 R11 2.64168 -0.00121 -0.00001 -0.00411 -0.00412 2.63756 R12 2.06110 -0.00032 0.00000 -0.00062 -0.00062 2.06048 R13 2.67092 0.00186 0.00002 0.00682 0.00685 2.67776 R14 2.66591 0.00816 0.00004 0.03130 0.03134 2.69725 R15 1.90570 0.00310 0.00002 0.01057 0.01059 1.91629 R16 1.90713 0.00328 0.00003 0.01222 0.01225 1.91938 A1 2.02154 -0.00021 0.00005 0.00219 0.00224 2.02378 A2 1.96374 0.00091 -0.00003 0.00167 0.00163 1.96537 A3 1.96393 0.00097 -0.00003 0.00192 0.00189 1.96582 A4 1.84708 -0.00118 0.00003 -0.00465 -0.00462 1.84246 A5 1.84662 -0.00117 0.00003 -0.00451 -0.00448 1.84213 A6 1.80289 0.00057 -0.00005 0.00288 0.00283 1.80572 A7 2.00957 -0.00042 -0.00002 -0.00422 -0.00423 2.00534 A8 2.09055 0.00025 0.00000 0.00131 0.00132 2.09187 A9 2.18302 0.00017 0.00002 0.00286 0.00286 2.18587 A10 2.06859 -0.00040 -0.00000 -0.00190 -0.00193 2.06666 A11 2.11854 0.00001 0.00001 0.00076 0.00078 2.11932 A12 2.09606 0.00039 -0.00001 0.00115 0.00115 2.09721 A13 2.08668 0.00026 -0.00000 0.00038 0.00034 2.08702 A14 2.10084 -0.00008 0.00001 0.00118 0.00119 2.10203 A15 2.09566 -0.00018 -0.00001 -0.00157 -0.00158 2.09408 A16 2.08818 0.00047 0.00000 0.00191 0.00188 2.09006 A17 2.08290 0.00009 -0.00001 -0.00034 -0.00035 2.08255 A18 2.11209 -0.00056 0.00001 -0.00153 -0.00151 2.11057 A19 2.15984 -0.00088 0.00001 -0.00147 -0.00150 2.15835 A20 2.07629 -0.00012 0.00001 0.00143 0.00142 2.07771 A21 2.04635 0.00101 -0.00003 0.00055 0.00050 2.04685 A22 1.98005 0.00039 -0.00003 -0.00189 -0.00193 1.97812 A23 2.01454 -0.00000 -0.00018 -0.03514 -0.03807 1.97646 A24 1.91924 -0.00226 -0.00025 -0.05849 -0.06184 1.85740 A25 1.97023 -0.00046 -0.00020 -0.04792 -0.05384 1.91639 D1 3.13721 0.00003 -0.00001 0.00157 0.00157 3.13878 D2 0.00471 0.00004 0.00002 0.00647 0.00648 0.01120 D3 -1.01816 -0.00099 0.00004 -0.00165 -0.00161 -1.01977 D4 2.13253 -0.00098 0.00007 0.00324 0.00331 2.13584 D5 1.00986 0.00098 -0.00006 0.00440 0.00434 1.01421 D6 -2.12263 0.00100 -0.00003 0.00930 0.00926 -2.11337 D7 -3.13693 -0.00011 0.00000 -0.00485 -0.00485 3.14140 D8 0.00176 -0.00005 0.00000 -0.00222 -0.00221 -0.00046 D9 -0.00499 -0.00013 -0.00003 -0.01005 -0.01009 -0.01507 D10 3.13370 -0.00007 -0.00003 -0.00742 -0.00745 3.12625 D11 3.13734 0.00012 -0.00000 0.00706 0.00705 -3.13880 D12 0.00581 0.00015 0.00003 0.01252 0.01255 0.01836 D13 -0.00025 -0.00011 0.00000 -0.00588 -0.00587 -0.00612 D14 -3.14069 0.00006 0.00001 0.00389 0.00392 -3.13677 D15 -3.13897 -0.00017 0.00000 -0.00847 -0.00848 3.13574 D16 0.00377 0.00001 0.00001 0.00129 0.00131 0.00508 D17 0.00392 0.00031 0.00002 0.01774 0.01777 0.02170 D18 -3.13056 0.00015 0.00003 0.01089 0.01093 -3.11963 D19 -3.13882 0.00014 0.00001 0.00801 0.00803 -3.13079 D20 0.00988 -0.00002 0.00002 0.00116 0.00119 0.01107 D21 -0.00291 -0.00030 -0.00002 -0.01521 -0.01522 -0.01814 D22 -3.10312 -0.00069 0.00008 -0.03034 -0.03025 -3.13338 D23 3.13145 -0.00013 -0.00003 -0.00824 -0.00826 3.12319 D24 0.03125 -0.00052 0.00007 -0.02337 -0.02329 0.00795 D25 -0.00179 0.00008 -0.00000 0.00030 0.00031 -0.00148 D26 3.09908 0.00043 -0.00010 0.01521 0.01511 3.11419 D27 -0.73263 -0.00059 -0.00122 0.03894 0.04003 -0.69260 D28 -2.98602 0.00210 -0.00044 0.18910 0.18636 -2.79966 D29 2.44767 -0.00090 -0.00113 0.02484 0.02601 2.47368 D30 0.19428 0.00179 -0.00035 0.17500 0.17233 0.36661 Item Value Threshold Converged? Maximum Force 0.008162 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.273764 0.001800 NO RMS Displacement 0.041776 0.001200 NO Predicted change in Energy=-6.156300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047842 -0.004781 0.118334 2 6 0 -0.107047 0.011638 1.625360 3 6 0 1.149719 -0.012703 2.270277 4 6 0 1.180179 0.000515 3.652323 5 6 0 -0.020220 0.044677 4.368977 6 6 0 -1.236199 0.048658 3.683806 7 6 0 -1.341684 0.031314 2.270833 8 7 0 -2.451762 0.104226 4.429842 9 1 0 -2.431132 -0.461442 5.271216 10 1 0 -3.184583 -0.227821 3.809879 11 1 0 0.009197 0.075817 5.458493 12 1 0 2.128067 -0.012892 4.181797 13 1 0 2.076299 -0.041420 1.704237 14 9 0 -1.235722 0.014532 -0.519093 15 9 0 0.669175 1.063439 -0.398564 16 9 0 0.622113 -1.113426 -0.377470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508278 0.000000 3 C 2.462737 1.412789 0.000000 4 C 3.741276 2.401178 1.382445 0.000000 5 C 4.251021 2.745190 2.403454 1.398750 0.000000 6 C 3.758675 2.348097 2.773885 2.417063 1.395737 7 C 2.511688 1.393323 2.491792 2.875632 2.479649 8 N 4.937592 3.656690 4.200959 3.715681 2.433033 9 H 5.695683 4.349419 4.693559 3.984444 2.623489 10 H 4.849370 3.781626 4.604652 4.373569 3.224909 11 H 5.341072 3.835433 3.387233 2.153862 1.090358 12 H 4.609379 3.395836 2.147340 1.085824 2.157194 13 H 2.651114 2.185414 1.086175 2.144721 3.391702 14 F 1.348237 2.423343 3.670375 4.820527 5.037021 15 F 1.386503 2.409372 2.917485 4.219078 4.923676 16 F 1.386995 2.410139 2.915566 4.218001 4.927733 6 7 8 9 10 6 C 0.000000 7 C 1.417012 0.000000 8 N 1.427322 2.428768 0.000000 9 H 2.051326 3.229862 1.014059 0.000000 10 H 1.971936 2.414973 1.015694 1.660654 0.000000 11 H 2.168240 3.462375 2.667442 2.505779 3.606986 12 H 3.401481 3.961428 4.588037 4.708963 5.329988 13 H 3.859981 3.465390 5.287104 5.763393 5.669687 14 F 4.203038 2.791987 5.096936 5.931546 4.753608 15 F 4.618006 3.497786 5.828708 6.639546 5.850623 16 F 4.614946 3.490048 5.834521 6.454072 5.727925 11 12 13 14 15 11 H 0.000000 12 H 2.475366 0.000000 13 H 4.287318 2.478264 0.000000 14 F 6.106154 5.780501 3.989462 0.000000 15 F 5.976294 4.926109 2.760884 2.177926 0.000000 16 F 5.987356 4.926051 2.756330 2.178049 2.177475 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 1.702853 -0.226373 -0.000120 2 6 0 0.228804 0.093042 -0.007603 3 6 0 -0.081285 1.471171 0.016411 4 6 0 -1.411889 1.846162 0.011113 5 6 0 -2.406146 0.862979 -0.025005 6 6 0 -2.046755 -0.485689 -0.029025 7 6 0 -0.704935 -0.941047 -0.019538 8 7 0 -3.073324 -1.476228 -0.076329 9 1 0 -3.879173 -1.244952 0.494141 10 1 0 -2.654125 -2.340212 0.254485 11 1 0 -3.453891 1.163795 -0.049919 12 1 0 -1.687489 2.896342 0.024524 13 1 0 0.698592 2.226859 0.038844 14 9 0 2.022943 -1.535922 -0.019286 15 9 0 2.375710 0.336848 -1.073635 16 9 0 2.357511 0.300219 1.103456 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1377725 0.7333111 0.6054657 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 600.3170411697 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= 2.34D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001812 0.000104 0.000357 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) = -624.229877607 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 -0.000302165 -0.000000655 -0.002919364 2 6 0.000278497 -0.000473737 -0.003274744 3 6 -0.000322137 0.000155470 -0.000002110 4 6 0.000810983 0.000887629 -0.000091868 5 6 -0.001374141 0.000097724 -0.000066887 6 6 0.003727775 0.000182744 -0.001791072 7 6 -0.000361602 -0.000182835 0.002114068 8 7 -0.001856299 -0.002069654 -0.001291068 9 1 0.000699655 -0.000300125 0.000700100 10 1 -0.001838035 0.002044144 0.000503011 11 1 -0.000108833 -0.000092194 0.000001721 12 1 0.000092404 -0.000057081 -0.000052132 13 1 -0.000036507 -0.000178660 -0.000181222 14 9 0.006066546 -0.000067491 0.003456711 15 9 -0.002831601 -0.003671150 0.001553208 16 9 -0.002644539 0.003725873 0.001341649 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066546 RMS 0.001817805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006980026 RMS 0.001426171 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 4 5 DE= -1.52D-04 DEPred=-6.16D-04 R= 2.48D-01 Trust test= 2.48D-01 RLast= 2.83D-01 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00315 0.01100 0.01255 0.01756 Eigenvalues --- 0.01765 0.01765 0.01765 0.01771 0.01826 Eigenvalues --- 0.03088 0.09406 0.10782 0.15135 0.16000 Eigenvalues --- 0.16000 0.16044 0.16693 0.22074 0.23446 Eigenvalues --- 0.24664 0.24948 0.24999 0.25026 0.25088 Eigenvalues --- 0.25817 0.28575 0.30197 0.33449 0.33572 Eigenvalues --- 0.34804 0.34815 0.34826 0.36946 0.37219 Eigenvalues --- 0.38441 0.38926 0.41286 0.41646 0.41829 Eigenvalues --- 0.45660 0.60199 RFO step: Lambda=-2.59676430D-04 EMin= 2.36586821D-03 Quartic linear search produced a step of -0.42591. Iteration 1 RMS(Cart)= 0.03085019 RMS(Int)= 0.00166419 Iteration 2 RMS(Cart)= 0.00159734 RMS(Int)= 0.00035621 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00035621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85023 -0.00342 -0.00366 -0.00214 -0.00580 2.84443 R2 2.54780 -0.00698 -0.00255 -0.00819 -0.01074 2.53705 R3 2.62011 -0.00487 -0.00461 -0.00220 -0.00681 2.61330 R4 2.62104 -0.00474 -0.00468 -0.00190 -0.00658 2.61446 R5 2.66978 -0.00034 0.00040 -0.00089 -0.00048 2.66930 R6 2.63300 0.00021 0.00010 0.00036 0.00046 2.63346 R7 2.61244 0.00006 -0.00017 0.00060 0.00043 2.61287 R8 2.05257 0.00007 0.00047 -0.00042 0.00005 2.05263 R9 2.64325 0.00082 -0.00036 0.00169 0.00133 2.64458 R10 2.05191 0.00006 0.00004 0.00007 0.00011 2.05202 R11 2.63756 -0.00068 0.00175 -0.00279 -0.00104 2.63652 R12 2.06048 -0.00000 0.00026 -0.00036 -0.00009 2.06039 R13 2.67776 -0.00212 -0.00292 0.00073 -0.00219 2.67558 R14 2.69725 0.00249 -0.01335 0.02069 0.00734 2.70459 R15 1.91629 0.00076 -0.00451 0.00659 0.00208 1.91838 R16 1.91938 0.00035 -0.00522 0.00679 0.00157 1.92095 A1 2.02378 -0.00072 -0.00095 -0.00223 -0.00319 2.02060 A2 1.96537 0.00053 -0.00069 0.00230 0.00160 1.96697 A3 1.96582 0.00074 -0.00080 0.00297 0.00217 1.96799 A4 1.84246 -0.00020 0.00197 -0.00350 -0.00153 1.84093 A5 1.84213 -0.00026 0.00191 -0.00337 -0.00146 1.84068 A6 1.80572 -0.00011 -0.00120 0.00389 0.00268 1.80840 A7 2.00534 0.00030 0.00180 -0.00098 0.00082 2.00616 A8 2.09187 -0.00040 -0.00056 -0.00013 -0.00069 2.09118 A9 2.18587 0.00010 -0.00122 0.00114 -0.00008 2.18580 A10 2.06666 -0.00020 0.00082 -0.00104 -0.00021 2.06644 A11 2.11932 -0.00008 -0.00033 -0.00033 -0.00066 2.11865 A12 2.09721 0.00028 -0.00049 0.00137 0.00087 2.09809 A13 2.08702 -0.00045 -0.00014 -0.00045 -0.00059 2.08643 A14 2.10203 0.00013 -0.00051 0.00056 0.00005 2.10209 A15 2.09408 0.00032 0.00067 -0.00009 0.00057 2.09466 A16 2.09006 0.00004 -0.00080 0.00118 0.00038 2.09044 A17 2.08255 0.00009 0.00015 0.00030 0.00045 2.08300 A18 2.11057 -0.00013 0.00064 -0.00148 -0.00084 2.10973 A19 2.15835 0.00040 0.00064 -0.00064 0.00001 2.15836 A20 2.07771 -0.00003 -0.00060 0.00068 0.00009 2.07780 A21 2.04685 -0.00037 -0.00021 0.00008 -0.00012 2.04673 A22 1.97812 0.00011 0.00082 -0.00021 0.00062 1.97873 A23 1.97646 -0.00105 0.01622 -0.01118 0.00608 1.98254 A24 1.85740 0.00371 0.02634 -0.00676 0.02072 1.87812 A25 1.91639 0.00016 0.02293 -0.01168 0.01327 1.92966 D1 3.13878 0.00011 -0.00067 0.00921 0.00854 -3.13587 D2 0.01120 0.00000 -0.00276 0.00680 0.00404 0.01523 D3 -1.01977 -0.00030 0.00069 0.00458 0.00526 -1.01451 D4 2.13584 -0.00041 -0.00141 0.00217 0.00076 2.13660 D5 1.01421 0.00042 -0.00185 0.01310 0.01125 1.02546 D6 -2.11337 0.00031 -0.00394 0.01069 0.00675 -2.10662 D7 3.14140 -0.00001 0.00207 -0.00437 -0.00231 3.13909 D8 -0.00046 -0.00008 0.00094 -0.00456 -0.00362 -0.00408 D9 -0.01507 0.00010 0.00430 -0.00183 0.00247 -0.01261 D10 3.12625 0.00004 0.00317 -0.00201 0.00116 3.12741 D11 -3.13880 -0.00012 -0.00300 0.00132 -0.00168 -3.14048 D12 0.01836 -0.00025 -0.00534 -0.00133 -0.00668 0.01168 D13 -0.00612 0.00021 0.00250 0.00228 0.00478 -0.00134 D14 -3.13677 -0.00006 -0.00167 0.00039 -0.00129 -3.13806 D15 3.13574 0.00027 0.00361 0.00247 0.00607 -3.14138 D16 0.00508 0.00000 -0.00056 0.00057 0.00001 0.00509 D17 0.02170 -0.00033 -0.00757 0.00045 -0.00712 0.01458 D18 -3.11963 -0.00016 -0.00466 0.00126 -0.00340 -3.12303 D19 -3.13079 -0.00007 -0.00342 0.00234 -0.00109 -3.13187 D20 0.01107 0.00011 -0.00051 0.00315 0.00264 0.01371 D21 -0.01814 0.00016 0.00648 -0.00398 0.00251 -0.01563 D22 -3.13338 0.00030 0.01289 -0.00965 0.00324 -3.13014 D23 3.12319 -0.00001 0.00352 -0.00480 -0.00128 3.12191 D24 0.00795 0.00012 0.00992 -0.01047 -0.00055 0.00741 D25 -0.00148 0.00012 -0.00013 0.00426 0.00412 0.00264 D26 3.11419 -0.00001 -0.00644 0.00984 0.00341 3.11760 D27 -0.69260 0.00021 -0.01705 -0.06839 -0.08623 -0.77883 D28 -2.79966 -0.00186 -0.07937 -0.04262 -0.12121 -2.92087 D29 2.47368 0.00032 -0.01108 -0.07368 -0.08555 2.38813 D30 0.36661 -0.00175 -0.07340 -0.04792 -0.12052 0.24609 Item Value Threshold Converged? Maximum Force 0.006980 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.177934 0.001800 NO RMS Displacement 0.030890 0.001200 NO Predicted change in Energy=-3.491573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049137 -0.012196 0.123567 2 6 0 -0.103391 0.006484 1.627680 3 6 0 1.154899 -0.006575 2.269387 4 6 0 1.188440 0.012262 3.651524 5 6 0 -0.011740 0.045058 4.370522 6 6 0 -1.228582 0.040771 3.688006 7 6 0 -1.336648 0.022887 2.276396 8 7 0 -2.446388 0.088939 4.438327 9 1 0 -2.455523 -0.535651 5.238550 10 1 0 -3.208037 -0.133662 3.802982 11 1 0 0.018697 0.077475 5.459925 12 1 0 2.137617 0.006332 4.178942 13 1 0 2.079860 -0.032262 1.700508 14 9 0 -1.236029 0.006778 -0.503627 15 9 0 0.661009 1.053625 -0.398092 16 9 0 0.613511 -1.119932 -0.374348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505207 0.000000 3 C 2.460544 1.412533 0.000000 4 C 3.738806 2.401000 1.382672 0.000000 5 C 4.247506 2.744644 2.403847 1.399452 0.000000 6 C 3.754880 2.347802 2.774113 2.417465 1.395188 7 C 2.508702 1.393565 2.491731 2.875266 2.478152 8 N 4.937023 3.660078 4.205079 3.719799 2.435987 9 H 5.676948 4.343364 4.704359 4.012147 2.657587 10 H 4.850927 3.793469 4.626367 4.401504 3.251209 11 H 5.337542 3.834846 3.387854 2.154731 1.090310 12 H 4.607418 3.395740 2.147627 1.085883 2.158226 13 H 2.649486 2.184809 1.086203 2.145478 3.392602 14 F 1.342552 2.413574 3.661464 4.810754 5.025702 15 F 1.382899 2.405112 2.912627 4.214499 4.920313 16 F 1.383511 2.406425 2.919247 4.221381 4.925641 6 7 8 9 10 6 C 0.000000 7 C 1.415854 0.000000 8 N 1.431207 2.431015 0.000000 9 H 2.059571 3.215307 1.015161 0.000000 10 H 1.990450 2.420139 1.016526 1.669948 0.000000 11 H 2.167198 3.460462 2.668415 2.558651 3.633435 12 H 3.401984 3.961120 4.592081 4.744834 5.360687 13 H 3.860216 3.465143 5.291244 5.774152 5.691444 14 F 4.191778 2.781890 5.088677 5.895251 4.738715 15 F 4.614393 3.493700 5.829021 6.634026 5.833369 16 F 4.609041 3.483619 5.829768 6.423782 5.746916 11 12 13 14 15 11 H 0.000000 12 H 2.477055 0.000000 13 H 4.288782 2.479407 0.000000 14 F 6.094530 5.771303 3.981816 0.000000 15 F 5.973424 4.922035 2.756159 2.169281 0.000000 16 F 5.985510 4.931918 2.763736 2.169560 2.174206 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 1.700951 -0.226255 0.000745 2 6 0 0.230575 0.095607 -0.006255 3 6 0 -0.077643 1.473950 0.014312 4 6 0 -1.408033 1.850487 0.006372 5 6 0 -2.403340 0.867147 -0.023156 6 6 0 -2.045159 -0.481276 -0.026617 7 6 0 -0.704779 -0.937324 -0.020007 8 7 0 -3.075298 -1.473833 -0.071305 9 1 0 -3.848157 -1.285936 0.559516 10 1 0 -2.647956 -2.370493 0.144808 11 1 0 -3.451086 1.167876 -0.046975 12 1 0 -1.682550 2.901030 0.018307 13 1 0 0.703721 2.228122 0.037366 14 9 0 2.012842 -1.531813 -0.025484 15 9 0 2.375367 0.335828 -1.067728 16 9 0 2.355978 0.287343 1.105851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1385312 0.7350483 0.6065329 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 600.8764521170 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= 2.32D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001178 -0.000024 0.000496 Ang= -0.15 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) = -624.230206807 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000297046 0.000032813 -0.001657407 2 6 0.000919859 0.000118454 -0.001887077 3 6 -0.000601749 -0.000042030 0.000254454 4 6 0.000260351 -0.000044422 0.000074549 5 6 -0.000960464 0.000105799 0.000511566 6 6 -0.000264054 -0.000922270 -0.001590769 7 6 -0.000359800 0.000331750 0.001680496 8 7 -0.000018638 0.000049697 0.000055206 9 1 0.000234477 0.000343116 -0.000806010 10 1 0.001034467 -0.000061767 0.000644023 11 1 -0.000088703 0.000143340 -0.000105996 12 1 -0.000007088 0.000022921 -0.000002916 13 1 0.000031897 -0.000059923 -0.000118110 14 9 0.001547133 -0.000020240 0.001231565 15 9 -0.000744000 -0.001688067 0.000888231 16 9 -0.000686641 0.001690826 0.000828195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887077 RMS 0.000790123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018288 RMS 0.000573285 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 4 5 6 DE= -3.29D-04 DEPred=-3.49D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.2732D+00 6.3991D-01 Trust test= 9.43D-01 RLast= 2.13D-01 DXMaxT set to 1.35D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00439 0.01101 0.01260 0.01744 Eigenvalues --- 0.01764 0.01765 0.01765 0.01770 0.01848 Eigenvalues --- 0.03143 0.09447 0.10855 0.15259 0.16000 Eigenvalues --- 0.16000 0.16030 0.16695 0.22049 0.23481 Eigenvalues --- 0.24480 0.24882 0.25000 0.25024 0.25188 Eigenvalues --- 0.28013 0.28948 0.30739 0.33449 0.33889 Eigenvalues --- 0.34810 0.34817 0.34825 0.37156 0.37356 Eigenvalues --- 0.38806 0.39813 0.41518 0.41757 0.41836 Eigenvalues --- 0.45563 0.53123 RFO step: Lambda=-6.91541606D-05 EMin= 2.35344773D-03 Quartic linear search produced a step of -0.02070. Iteration 1 RMS(Cart)= 0.00534170 RMS(Int)= 0.00002087 Iteration 2 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84443 -0.00130 0.00012 -0.00319 -0.00307 2.84136 R2 2.53705 -0.00194 0.00022 -0.00434 -0.00411 2.53294 R3 2.61330 -0.00202 0.00014 -0.00457 -0.00443 2.60887 R4 2.61446 -0.00198 0.00014 -0.00443 -0.00430 2.61016 R5 2.66930 -0.00021 0.00001 -0.00022 -0.00021 2.66909 R6 2.63346 0.00046 -0.00001 0.00095 0.00094 2.63440 R7 2.61287 0.00015 -0.00001 0.00047 0.00046 2.61333 R8 2.05263 0.00009 -0.00000 0.00014 0.00014 2.05277 R9 2.64458 0.00009 -0.00003 0.00043 0.00040 2.64498 R10 2.05202 -0.00001 -0.00000 0.00003 0.00002 2.05205 R11 2.63652 -0.00070 0.00002 -0.00181 -0.00179 2.63473 R12 2.06039 -0.00010 0.00000 -0.00025 -0.00025 2.06014 R13 2.67558 -0.00137 0.00005 -0.00253 -0.00248 2.67309 R14 2.70459 -0.00111 -0.00015 -0.00067 -0.00082 2.70377 R15 1.91838 -0.00085 -0.00004 -0.00106 -0.00110 1.91727 R16 1.92095 -0.00116 -0.00003 -0.00167 -0.00171 1.91925 A1 2.02060 -0.00043 0.00007 -0.00151 -0.00145 2.01915 A2 1.96697 -0.00012 -0.00003 -0.00146 -0.00149 1.96548 A3 1.96799 -0.00011 -0.00004 -0.00138 -0.00143 1.96656 A4 1.84093 0.00044 0.00003 0.00293 0.00296 1.84390 A5 1.84068 0.00042 0.00003 0.00276 0.00280 1.84347 A6 1.80840 -0.00012 -0.00006 -0.00086 -0.00092 1.80748 A7 2.00616 0.00042 -0.00002 0.00140 0.00139 2.00755 A8 2.09118 -0.00005 0.00001 -0.00029 -0.00027 2.09091 A9 2.18580 -0.00038 0.00000 -0.00113 -0.00113 2.18467 A10 2.06644 0.00016 0.00000 0.00092 0.00092 2.06736 A11 2.11865 -0.00017 0.00001 -0.00111 -0.00109 2.11756 A12 2.09809 0.00001 -0.00002 0.00019 0.00018 2.09826 A13 2.08643 -0.00022 0.00001 -0.00086 -0.00086 2.08558 A14 2.10209 0.00011 -0.00000 0.00060 0.00060 2.10269 A15 2.09466 0.00011 -0.00001 0.00026 0.00025 2.09491 A16 2.09044 -0.00022 -0.00001 -0.00072 -0.00073 2.08972 A17 2.08300 0.00020 -0.00001 0.00092 0.00092 2.08392 A18 2.10973 0.00002 0.00002 -0.00021 -0.00019 2.10954 A19 2.15836 0.00069 -0.00000 0.00208 0.00206 2.16041 A20 2.07780 -0.00112 -0.00000 -0.00348 -0.00351 2.07429 A21 2.04673 0.00043 0.00000 0.00109 0.00106 2.04779 A22 1.97873 -0.00003 -0.00001 -0.00040 -0.00041 1.97832 A23 1.98254 -0.00052 -0.00013 -0.00524 -0.00538 1.97716 A24 1.87812 -0.00033 -0.00043 -0.00291 -0.00335 1.87477 A25 1.92966 0.00010 -0.00027 -0.00232 -0.00261 1.92704 D1 -3.13587 -0.00001 -0.00018 0.00639 0.00622 -3.12966 D2 0.01523 0.00002 -0.00008 0.00798 0.00789 0.02313 D3 -1.01451 0.00016 -0.00011 0.00800 0.00789 -1.00662 D4 2.13660 0.00019 -0.00002 0.00958 0.00956 2.14616 D5 1.02546 -0.00015 -0.00023 0.00496 0.00473 1.03019 D6 -2.10662 -0.00012 -0.00014 0.00654 0.00641 -2.10022 D7 3.13909 -0.00006 0.00005 -0.00346 -0.00341 3.13568 D8 -0.00408 -0.00001 0.00007 -0.00080 -0.00072 -0.00480 D9 -0.01261 -0.00008 -0.00005 -0.00514 -0.00518 -0.01779 D10 3.12741 -0.00004 -0.00002 -0.00247 -0.00249 3.12491 D11 -3.14048 -0.00004 0.00003 -0.00322 -0.00319 3.13952 D12 0.01168 -0.00001 0.00014 -0.00148 -0.00135 0.01033 D13 -0.00134 0.00006 -0.00010 0.00445 0.00435 0.00301 D14 -3.13806 0.00008 0.00003 0.00474 0.00476 -3.13329 D15 -3.14138 0.00002 -0.00013 0.00182 0.00169 -3.13968 D16 0.00509 0.00003 -0.00000 0.00211 0.00211 0.00720 D17 0.01458 0.00005 0.00015 0.00266 0.00281 0.01738 D18 -3.12303 0.00006 0.00007 0.00344 0.00350 -3.11953 D19 -3.13187 0.00004 0.00002 0.00238 0.00240 -3.12948 D20 0.01371 0.00004 -0.00005 0.00315 0.00309 0.01679 D21 -0.01563 -0.00017 -0.00005 -0.01006 -0.01012 -0.02575 D22 -3.13014 0.00001 -0.00007 0.00394 0.00387 -3.12627 D23 3.12191 -0.00017 0.00003 -0.01084 -0.01082 3.11109 D24 0.00741 0.00001 0.00001 0.00316 0.00316 0.01057 D25 0.00264 0.00014 -0.00009 0.00912 0.00905 0.01169 D26 3.11760 -0.00006 -0.00007 -0.00471 -0.00481 3.11279 D27 -0.77883 -0.00023 0.00178 -0.01154 -0.00974 -0.78857 D28 -2.92087 0.00024 0.00251 -0.00303 -0.00053 -2.92140 D29 2.38813 -0.00006 0.00177 0.00155 0.00332 2.39145 D30 0.24609 0.00040 0.00249 0.01006 0.01254 0.25862 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.020278 0.001800 NO RMS Displacement 0.005338 0.001200 NO Predicted change in Energy=-3.472725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049923 -0.011038 0.123773 2 6 0 -0.103539 0.006751 1.626293 3 6 0 1.153977 -0.008441 2.269220 4 6 0 1.187491 0.013640 3.651553 5 6 0 -0.013533 0.046420 4.369554 6 6 0 -1.228488 0.035407 3.685690 7 6 0 -1.337167 0.022453 2.275391 8 7 0 -2.444492 0.088590 4.437764 9 1 0 -2.449957 -0.537463 5.236135 10 1 0 -3.204340 -0.139427 3.803628 11 1 0 0.014944 0.084737 5.458686 12 1 0 2.136373 0.010654 4.179553 13 1 0 2.078910 -0.035743 1.700228 14 9 0 -1.235797 0.017509 -0.500319 15 9 0 0.669093 1.047510 -0.394323 16 9 0 0.605007 -1.121229 -0.372574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503582 0.000000 3 C 2.460147 1.412420 0.000000 4 C 3.738587 2.401767 1.382915 0.000000 5 C 4.246326 2.745024 2.403641 1.399664 0.000000 6 C 3.752123 2.346796 2.772084 2.416319 1.394241 7 C 2.507505 1.394064 2.491343 2.875378 2.477518 8 N 4.935019 3.659390 4.202497 3.716860 2.432281 9 H 5.672172 4.339678 4.697956 4.005702 2.651046 10 H 4.848522 3.791718 4.622391 4.397129 3.245930 11 H 5.336168 3.835018 3.388034 2.155378 1.090178 12 H 4.607572 3.396522 2.148218 1.085896 2.158582 13 H 2.649103 2.184113 1.086277 2.145865 3.392693 14 F 1.340375 2.409275 3.658147 4.807326 5.020999 15 F 1.380554 2.400631 2.905960 4.207937 4.915555 16 F 1.381237 2.402049 2.918688 4.221470 4.922781 6 7 8 9 10 6 C 0.000000 7 C 1.414539 0.000000 8 N 1.430772 2.430308 0.000000 9 H 2.055248 3.212135 1.014578 0.000000 10 H 1.987075 2.418274 1.015623 1.667214 0.000000 11 H 2.166119 3.459111 2.662916 2.551941 3.626743 12 H 3.401001 3.961244 4.588799 4.738272 5.356031 13 H 3.858238 3.464647 5.288736 5.767581 5.687510 14 F 4.186054 2.777566 5.084355 5.889744 4.735372 15 F 4.612123 3.493307 5.827779 6.628927 5.833961 16 F 4.600980 3.477322 5.822581 6.413361 5.737222 11 12 13 14 15 11 H 0.000000 12 H 2.478332 0.000000 13 H 4.289578 2.480426 0.000000 14 F 6.089222 5.768257 3.979010 0.000000 15 F 5.967626 4.914095 2.747392 2.168120 0.000000 16 F 5.983822 4.934380 2.765353 2.168318 2.169794 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 1.701037 -0.227120 0.000093 2 6 0 0.232413 0.095154 -0.006326 3 6 0 -0.076994 1.473070 0.017017 4 6 0 -1.407551 1.849822 0.005609 5 6 0 -2.402220 0.865560 -0.024754 6 6 0 -2.042391 -0.481446 -0.022098 7 6 0 -0.703529 -0.937916 -0.020224 8 7 0 -3.073928 -1.471641 -0.072642 9 1 0 -3.844247 -1.280894 0.559491 10 1 0 -2.647456 -2.366450 0.148560 11 1 0 -3.450185 1.164498 -0.054657 12 1 0 -1.682594 2.900266 0.015075 13 1 0 0.704574 2.227065 0.042336 14 9 0 2.009952 -1.530904 -0.036277 15 9 0 2.374675 0.344890 -1.060542 16 9 0 2.352352 0.278709 1.108128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1423433 0.7362955 0.6074290 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 601.3607686497 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= 2.32D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001344 0.000079 0.000032 Ang= -0.15 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) = -624.230241122 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 0.000323234 0.000048002 -0.000009046 2 6 0.000447035 -0.000222441 -0.000587243 3 6 -0.000438267 0.000152209 0.000200514 4 6 0.000052685 -0.000172950 0.000096980 5 6 0.000203738 -0.000193889 0.000336109 6 6 -0.000356806 0.000814649 -0.001077026 7 6 -0.000103639 -0.000159034 0.000932300 8 7 -0.000012229 -0.000351008 0.000102722 9 1 -0.000025587 0.000052839 -0.000133615 10 1 0.000107346 -0.000043632 0.000210854 11 1 -0.000028964 0.000058167 -0.000049032 12 1 0.000005647 -0.000004936 -0.000055916 13 1 0.000062164 0.000002531 -0.000037261 14 9 0.000313791 0.000018878 0.000089409 15 9 -0.000267570 -0.000152279 -0.000028901 16 9 -0.000282576 0.000152896 0.000009152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077026 RMS 0.000308920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594613 RMS 0.000157296 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 4 5 6 7 DE= -3.43D-05 DEPred=-3.47D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 2.2732D+00 1.0602D-01 Trust test= 9.88D-01 RLast= 3.53D-02 DXMaxT set to 1.35D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00226 0.00448 0.01101 0.01616 0.01730 Eigenvalues --- 0.01764 0.01765 0.01766 0.01789 0.01900 Eigenvalues --- 0.03104 0.09463 0.11298 0.15335 0.15930 Eigenvalues --- 0.16000 0.16017 0.16442 0.21317 0.22348 Eigenvalues --- 0.24503 0.24833 0.25002 0.25024 0.25167 Eigenvalues --- 0.28466 0.28722 0.30983 0.33450 0.33952 Eigenvalues --- 0.34794 0.34813 0.34829 0.37121 0.37353 Eigenvalues --- 0.38594 0.38943 0.41028 0.41817 0.42017 Eigenvalues --- 0.46324 0.47591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.10008654D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07520 -0.07520 Iteration 1 RMS(Cart)= 0.00769834 RMS(Int)= 0.00004190 Iteration 2 RMS(Cart)= 0.00004794 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84136 -0.00006 -0.00023 -0.00072 -0.00095 2.84040 R2 2.53294 -0.00032 -0.00031 -0.00142 -0.00172 2.53122 R3 2.60887 -0.00025 -0.00033 -0.00146 -0.00179 2.60708 R4 2.61016 -0.00026 -0.00032 -0.00146 -0.00179 2.60837 R5 2.66909 -0.00015 -0.00002 -0.00035 -0.00037 2.66872 R6 2.63440 0.00040 0.00007 0.00116 0.00123 2.63563 R7 2.61333 0.00002 0.00003 0.00021 0.00024 2.61357 R8 2.05277 0.00007 0.00001 0.00023 0.00024 2.05301 R9 2.64498 -0.00006 0.00003 0.00001 0.00004 2.64502 R10 2.05205 -0.00002 0.00000 -0.00005 -0.00005 2.05200 R11 2.63473 0.00026 -0.00013 0.00011 -0.00002 2.63472 R12 2.06014 -0.00005 -0.00002 -0.00018 -0.00020 2.05994 R13 2.67309 -0.00059 -0.00019 -0.00201 -0.00219 2.67090 R14 2.70377 0.00002 -0.00006 0.00038 0.00032 2.70409 R15 1.91727 -0.00014 -0.00008 -0.00041 -0.00049 1.91678 R16 1.91925 -0.00020 -0.00013 -0.00070 -0.00083 1.91842 A1 2.01915 -0.00003 -0.00011 -0.00094 -0.00104 2.01810 A2 1.96548 0.00021 -0.00011 0.00049 0.00037 1.96585 A3 1.96656 0.00013 -0.00011 0.00018 0.00007 1.96663 A4 1.84390 -0.00019 0.00022 -0.00013 0.00009 1.84399 A5 1.84347 -0.00015 0.00021 -0.00008 0.00013 1.84360 A6 1.80748 0.00000 -0.00007 0.00060 0.00053 1.80801 A7 2.00755 0.00021 0.00010 0.00120 0.00130 2.00885 A8 2.09091 0.00007 -0.00002 0.00018 0.00016 2.09107 A9 2.18467 -0.00027 -0.00008 -0.00136 -0.00145 2.18322 A10 2.06736 0.00018 0.00007 0.00111 0.00118 2.06854 A11 2.11756 -0.00009 -0.00008 -0.00072 -0.00080 2.11676 A12 2.09826 -0.00009 0.00001 -0.00039 -0.00038 2.09789 A13 2.08558 -0.00005 -0.00006 -0.00046 -0.00053 2.08505 A14 2.10269 -0.00003 0.00005 -0.00002 0.00002 2.10271 A15 2.09491 0.00008 0.00002 0.00048 0.00050 2.09541 A16 2.08972 -0.00008 -0.00005 -0.00057 -0.00061 2.08910 A17 2.08392 0.00007 0.00007 0.00058 0.00065 2.08456 A18 2.10954 0.00001 -0.00001 -0.00001 -0.00003 2.10951 A19 2.16041 0.00008 0.00015 0.00101 0.00114 2.16156 A20 2.07429 -0.00035 -0.00026 -0.00189 -0.00220 2.07209 A21 2.04779 0.00028 0.00008 0.00145 0.00149 2.04928 A22 1.97832 0.00014 -0.00003 0.00033 0.00031 1.97863 A23 1.97716 -0.00003 -0.00040 -0.00176 -0.00217 1.97499 A24 1.87477 0.00011 -0.00025 0.00010 -0.00016 1.87461 A25 1.92704 -0.00009 -0.00020 -0.00146 -0.00167 1.92538 D1 -3.12966 0.00003 0.00047 0.01161 0.01208 -3.11758 D2 0.02313 0.00000 0.00059 0.00984 0.01043 0.03356 D3 -1.00662 -0.00008 0.00059 0.01110 0.01169 -0.99493 D4 2.14616 -0.00011 0.00072 0.00933 0.01004 2.15620 D5 1.03019 0.00016 0.00036 0.01231 0.01266 1.04285 D6 -2.10022 0.00013 0.00048 0.01054 0.01102 -2.08920 D7 3.13568 0.00001 -0.00026 -0.00035 -0.00061 3.13507 D8 -0.00480 -0.00003 -0.00005 -0.00220 -0.00225 -0.00705 D9 -0.01779 0.00004 -0.00039 0.00154 0.00115 -0.01664 D10 3.12491 0.00000 -0.00019 -0.00031 -0.00050 3.12442 D11 3.13952 0.00006 -0.00024 0.00374 0.00351 -3.14016 D12 0.01033 0.00003 -0.00010 0.00176 0.00167 0.01200 D13 0.00301 -0.00006 0.00033 -0.00254 -0.00221 0.00080 D14 -3.13329 -0.00003 0.00036 -0.00169 -0.00134 -3.13463 D15 -3.13968 -0.00003 0.00013 -0.00071 -0.00059 -3.14027 D16 0.00720 -0.00000 0.00016 0.00013 0.00029 0.00749 D17 0.01738 0.00002 0.00021 0.00019 0.00041 0.01779 D18 -3.11953 -0.00000 0.00026 0.00006 0.00033 -3.11921 D19 -3.12948 -0.00001 0.00018 -0.00065 -0.00047 -3.12994 D20 0.01679 -0.00002 0.00023 -0.00078 -0.00055 0.01625 D21 -0.02575 0.00005 -0.00076 0.00347 0.00271 -0.02305 D22 -3.12627 -0.00022 0.00029 -0.01363 -0.01333 -3.13960 D23 3.11109 0.00007 -0.00081 0.00361 0.00279 3.11388 D24 0.01057 -0.00020 0.00024 -0.01349 -0.01325 -0.00268 D25 0.01169 -0.00007 0.00068 -0.00428 -0.00360 0.00809 D26 3.11279 0.00018 -0.00036 0.01251 0.01216 3.12495 D27 -0.78857 0.00012 -0.00073 0.00417 0.00343 -0.78514 D28 -2.92140 0.00018 -0.00004 0.00707 0.00703 -2.91437 D29 2.39145 -0.00013 0.00025 -0.01182 -0.01157 2.37988 D30 0.25862 -0.00007 0.00094 -0.00892 -0.00797 0.25065 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027471 0.001800 NO RMS Displacement 0.007702 0.001200 NO Predicted change in Energy=-1.052077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049838 -0.011121 0.123636 2 6 0 -0.103319 0.007319 1.625649 3 6 0 1.153234 -0.007678 2.270032 4 6 0 1.186701 0.015740 3.652472 5 6 0 -0.014686 0.052365 4.369724 6 6 0 -1.228830 0.043255 3.684410 7 6 0 -1.337353 0.025421 2.275314 8 7 0 -2.444354 0.083734 4.438369 9 1 0 -2.443116 -0.548668 5.231405 10 1 0 -3.202810 -0.147415 3.804404 11 1 0 0.012530 0.092055 5.458732 12 1 0 2.135509 0.011660 4.180547 13 1 0 2.078470 -0.037413 1.701414 14 9 0 -1.235077 0.031861 -0.498874 15 9 0 0.681030 1.037986 -0.394553 16 9 0 0.590469 -1.128766 -0.372431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503077 0.000000 3 C 2.460570 1.412225 0.000000 4 C 3.739309 2.402548 1.383044 0.000000 5 C 4.246707 2.745876 2.403403 1.399686 0.000000 6 C 3.751278 2.346607 2.770792 2.415899 1.394232 7 C 2.507738 1.394716 2.490812 2.875328 2.477241 8 N 4.935547 3.660284 4.201509 3.715753 2.430840 9 H 5.666219 4.334195 4.690004 3.998395 2.645942 10 H 4.848490 3.791801 4.620491 4.395169 3.244015 11 H 5.336458 3.835770 3.388062 2.155708 1.090072 12 H 4.608122 3.397040 2.148327 1.085871 2.158885 13 H 2.649485 2.183563 1.086404 2.145858 3.392527 14 F 1.339462 2.407296 3.656833 4.806136 5.019264 15 F 1.379606 2.399727 2.901103 4.204652 4.914651 16 F 1.380292 2.400907 2.925090 4.226729 4.924359 6 7 8 9 10 6 C 0.000000 7 C 1.413381 0.000000 8 N 1.430940 2.430567 0.000000 9 H 2.053791 3.207922 1.014318 0.000000 10 H 1.986793 2.418246 1.015183 1.665674 0.000000 11 H 2.166004 3.458435 2.660355 2.548019 3.623887 12 H 3.400872 3.961171 4.587681 4.730970 5.353918 13 H 3.857074 3.464269 5.287867 5.759076 5.685647 14 F 4.183304 2.776080 5.083444 5.884935 4.735220 15 F 4.612482 3.496762 5.834017 6.627907 5.841286 16 F 4.597983 3.472636 5.815850 6.398604 5.726951 11 12 13 14 15 11 H 0.000000 12 H 2.479367 0.000000 13 H 4.289792 2.480275 0.000000 14 F 6.087135 5.766996 3.978148 0.000000 15 F 5.966793 4.909215 2.739051 2.166711 0.000000 16 F 5.985556 4.941390 2.775974 2.166948 2.168756 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 1.701484 -0.226459 -0.000131 2 6 0 0.233320 0.095560 -0.006238 3 6 0 -0.077983 1.472817 0.018906 4 6 0 -1.408740 1.849328 0.007152 5 6 0 -2.402630 0.864409 -0.028047 6 6 0 -2.040960 -0.482097 -0.029266 7 6 0 -0.703105 -0.937901 -0.023603 8 7 0 -3.073947 -1.471553 -0.068065 9 1 0 -3.837194 -1.276679 0.570933 10 1 0 -2.647029 -2.365209 0.154904 11 1 0 -3.450864 1.161949 -0.058544 12 1 0 -1.684054 2.899648 0.019240 13 1 0 0.703185 2.227296 0.047407 14 9 0 2.009149 -1.529043 -0.052805 15 9 0 2.377743 0.358520 -1.050743 16 9 0 2.349249 0.263847 1.115758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1440229 0.7364281 0.6076147 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 601.5058618927 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= 2.32D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.002181 0.000159 -0.000081 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) = -624.230245576 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 0.000257021 -0.000078026 0.000492479 2 6 0.000128816 0.000355838 0.000224729 3 6 -0.000181997 -0.000098171 -0.000052354 4 6 -0.000124703 0.000062298 0.000100586 5 6 0.000525716 0.000166913 0.000088594 6 6 -0.000368399 -0.000780391 -0.000317196 7 6 0.000107157 0.000145575 0.000118416 8 7 -0.000000144 0.000285482 0.000163877 9 1 -0.000021793 0.000004494 0.000062458 10 1 -0.000165347 -0.000046294 -0.000083805 11 1 -0.000007636 0.000031145 -0.000005498 12 1 0.000008944 0.000003735 -0.000052270 13 1 0.000051408 -0.000013977 0.000014079 14 9 -0.000435261 0.000040654 -0.000340600 15 9 0.000119830 0.000314371 -0.000182758 16 9 0.000106388 -0.000393647 -0.000230736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780391 RMS 0.000233496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544920 RMS 0.000138071 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 4 5 6 7 8 DE= -4.45D-06 DEPred=-1.05D-05 R= 4.23D-01 Trust test= 4.23D-01 RLast= 4.04D-02 DXMaxT set to 1.35D+00 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00193 0.00469 0.01103 0.01619 0.01752 Eigenvalues --- 0.01764 0.01765 0.01766 0.01797 0.02865 Eigenvalues --- 0.03113 0.09480 0.11064 0.15337 0.15522 Eigenvalues --- 0.16000 0.16044 0.16269 0.20316 0.22215 Eigenvalues --- 0.24326 0.24860 0.25021 0.25026 0.25120 Eigenvalues --- 0.28574 0.29251 0.31083 0.33453 0.34081 Eigenvalues --- 0.34761 0.34814 0.34834 0.37196 0.37297 Eigenvalues --- 0.38487 0.38965 0.40502 0.41848 0.41884 Eigenvalues --- 0.45840 0.51640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-8.93415899D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88507 0.45450 -0.33957 Iteration 1 RMS(Cart)= 0.00189927 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84040 0.00026 -0.00093 0.00142 0.00049 2.84089 R2 2.53122 0.00054 -0.00120 0.00206 0.00086 2.53208 R3 2.60708 0.00037 -0.00130 0.00198 0.00068 2.60775 R4 2.60837 0.00045 -0.00125 0.00202 0.00076 2.60914 R5 2.66872 -0.00014 -0.00003 -0.00011 -0.00014 2.66858 R6 2.63563 0.00008 0.00018 -0.00015 0.00003 2.63566 R7 2.61357 -0.00001 0.00013 -0.00017 -0.00004 2.61353 R8 2.05301 0.00004 0.00002 0.00002 0.00004 2.05305 R9 2.64502 -0.00013 0.00013 -0.00028 -0.00015 2.64487 R10 2.05200 -0.00002 0.00001 -0.00004 -0.00002 2.05198 R11 2.63472 0.00042 -0.00061 0.00119 0.00059 2.63530 R12 2.05994 -0.00000 -0.00006 0.00007 0.00001 2.05995 R13 2.67090 -0.00005 -0.00059 0.00067 0.00008 2.67098 R14 2.70409 0.00024 -0.00032 0.00054 0.00022 2.70431 R15 1.91678 0.00005 -0.00032 0.00039 0.00008 1.91686 R16 1.91842 0.00019 -0.00048 0.00074 0.00025 1.91867 A1 2.01810 0.00009 -0.00037 0.00054 0.00017 2.01827 A2 1.96585 0.00004 -0.00055 0.00081 0.00026 1.96611 A3 1.96663 0.00011 -0.00049 0.00088 0.00039 1.96702 A4 1.84399 -0.00013 0.00100 -0.00159 -0.00059 1.84340 A5 1.84360 -0.00014 0.00093 -0.00146 -0.00053 1.84307 A6 1.80801 0.00001 -0.00037 0.00060 0.00023 1.80824 A7 2.00885 -0.00001 0.00032 -0.00040 -0.00008 2.00877 A8 2.09107 0.00003 -0.00011 0.00019 0.00008 2.09114 A9 2.18322 -0.00002 -0.00022 0.00020 -0.00002 2.18321 A10 2.06854 0.00005 0.00018 -0.00020 -0.00002 2.06851 A11 2.11676 0.00002 -0.00028 0.00044 0.00017 2.11693 A12 2.09789 -0.00006 0.00010 -0.00025 -0.00014 2.09774 A13 2.08505 0.00004 -0.00023 0.00035 0.00011 2.08517 A14 2.10271 -0.00007 0.00020 -0.00042 -0.00022 2.10249 A15 2.09541 0.00003 0.00003 0.00008 0.00010 2.09551 A16 2.08910 -0.00000 -0.00018 0.00024 0.00006 2.08916 A17 2.08456 0.00001 0.00024 -0.00029 -0.00005 2.08451 A18 2.10951 -0.00001 -0.00006 0.00005 -0.00001 2.10951 A19 2.16156 -0.00016 0.00057 -0.00099 -0.00042 2.16113 A20 2.07209 0.00002 -0.00094 0.00109 0.00016 2.07226 A21 2.04928 0.00014 0.00019 -0.00010 0.00010 2.04938 A22 1.97863 0.00009 -0.00018 0.00042 0.00024 1.97887 A23 1.97499 0.00006 -0.00158 0.00225 0.00066 1.97565 A24 1.87461 0.00006 -0.00112 0.00176 0.00063 1.87524 A25 1.92538 -0.00003 -0.00070 0.00101 0.00030 1.92568 D1 -3.11758 0.00000 0.00072 0.00107 0.00179 -3.11579 D2 0.03356 0.00006 0.00148 0.00238 0.00386 0.03742 D3 -0.99493 -0.00008 0.00133 -0.00000 0.00133 -0.99360 D4 2.15620 -0.00001 0.00209 0.00131 0.00340 2.15961 D5 1.04285 0.00004 0.00015 0.00191 0.00206 1.04491 D6 -2.08920 0.00010 0.00091 0.00323 0.00413 -2.08507 D7 3.13507 0.00000 -0.00109 0.00172 0.00063 3.13570 D8 -0.00705 0.00004 0.00001 0.00146 0.00147 -0.00558 D9 -0.01664 -0.00006 -0.00189 0.00033 -0.00156 -0.01821 D10 3.12442 -0.00003 -0.00079 0.00007 -0.00072 3.12369 D11 -3.14016 -0.00008 -0.00148 -0.00088 -0.00237 3.14066 D12 0.01200 -0.00001 -0.00065 0.00058 -0.00007 0.01193 D13 0.00080 0.00005 0.00173 -0.00056 0.00117 0.00197 D14 -3.13463 0.00005 0.00177 -0.00056 0.00121 -3.13342 D15 -3.14027 0.00002 0.00064 -0.00030 0.00034 -3.13993 D16 0.00749 0.00002 0.00068 -0.00030 0.00038 0.00787 D17 0.01779 0.00003 0.00091 -0.00013 0.00077 0.01856 D18 -3.11921 0.00004 0.00115 -0.00035 0.00080 -3.11841 D19 -3.12994 0.00002 0.00087 -0.00014 0.00073 -3.12921 D20 0.01625 0.00004 0.00111 -0.00036 0.00076 0.01700 D21 -0.02305 -0.00010 -0.00375 0.00116 -0.00259 -0.02563 D22 -3.13960 0.00014 0.00284 0.00126 0.00410 -3.13550 D23 3.11388 -0.00011 -0.00400 0.00138 -0.00261 3.11127 D24 -0.00268 0.00013 0.00260 0.00148 0.00407 0.00140 D25 0.00809 0.00009 0.00349 -0.00133 0.00216 0.01025 D26 3.12495 -0.00015 -0.00303 -0.00140 -0.00444 3.12051 D27 -0.78514 -0.00008 -0.00370 0.00437 0.00068 -0.78446 D28 -2.91437 -0.00012 -0.00099 0.00043 -0.00056 -2.91493 D29 2.37988 0.00015 0.00246 0.00447 0.00694 2.38682 D30 0.25065 0.00011 0.00517 0.00053 0.00570 0.25635 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.006993 0.001800 NO RMS Displacement 0.001898 0.001200 NO Predicted change in Energy=-4.149892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049339 -0.010862 0.123295 2 6 0 -0.103042 0.008074 1.625552 3 6 0 1.153399 -0.007030 2.269987 4 6 0 1.186735 0.016051 3.652415 5 6 0 -0.014597 0.051023 4.369683 6 6 0 -1.229074 0.039699 3.684362 7 6 0 -1.337149 0.024181 2.275164 8 7 0 -2.444739 0.083658 4.438120 9 1 0 -2.444200 -0.544968 5.234204 10 1 0 -3.203815 -0.149128 3.805282 11 1 0 0.012676 0.091201 5.458679 12 1 0 2.135614 0.013010 4.180344 13 1 0 2.078808 -0.035808 1.701556 14 9 0 -1.234683 0.034384 -0.499832 15 9 0 0.683393 1.037103 -0.395526 16 9 0 0.588574 -1.130255 -0.373036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503336 0.000000 3 C 2.460667 1.412151 0.000000 4 C 3.739424 2.402449 1.383022 0.000000 5 C 4.246981 2.745892 2.403395 1.399606 0.000000 6 C 3.751737 2.346837 2.771068 2.416137 1.394542 7 C 2.508031 1.394731 2.490749 2.875218 2.477272 8 N 4.936050 3.660573 4.201859 3.716115 2.431325 9 H 5.669393 4.336963 4.692406 4.000062 2.646804 10 H 4.850450 3.793511 4.621973 4.396315 3.244953 11 H 5.336720 3.835774 3.388016 2.155610 1.090078 12 H 4.608062 3.396847 2.148164 1.085859 2.158866 13 H 2.649630 2.183614 1.086427 2.145771 3.392460 14 F 1.339917 2.408020 3.657397 4.806741 5.020066 15 F 1.379964 2.400445 2.901048 4.204964 4.915970 16 F 1.380696 2.401766 2.926813 4.228010 4.924695 6 7 8 9 10 6 C 0.000000 7 C 1.413422 0.000000 8 N 1.431057 2.430776 0.000000 9 H 2.054356 3.210204 1.014358 0.000000 10 H 1.987430 2.419864 1.015317 1.665990 0.000000 11 H 2.166286 3.458509 2.660918 2.547811 3.624540 12 H 3.401152 3.961050 4.588145 4.732511 5.355041 13 H 3.857370 3.464301 5.288245 5.761636 5.687232 14 F 4.184201 2.776906 5.084293 5.888782 4.737633 15 F 4.614957 3.498740 5.835957 6.631639 5.845025 16 F 4.597295 3.471901 5.815651 6.401674 5.727405 11 12 13 14 15 11 H 0.000000 12 H 2.479339 0.000000 13 H 4.289639 2.479919 0.000000 14 F 6.087938 5.767444 3.978726 0.000000 15 F 5.967939 4.908798 2.737896 2.166873 0.000000 16 F 5.986026 4.943041 2.778946 2.167195 2.169548 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 1.701579 -0.226241 -0.000297 2 6 0 0.233148 0.095755 -0.007155 3 6 0 -0.078120 1.472936 0.018425 4 6 0 -1.408859 1.849432 0.006802 5 6 0 -2.402817 0.864656 -0.027269 6 6 0 -2.041323 -0.482218 -0.026584 7 6 0 -0.703313 -0.937716 -0.023052 8 7 0 -3.074250 -1.471739 -0.069403 9 1 0 -3.840785 -1.276882 0.565717 10 1 0 -2.648697 -2.365827 0.155050 11 1 0 -3.450995 1.162351 -0.058417 12 1 0 -1.683934 2.899810 0.018093 13 1 0 0.702962 2.227557 0.046379 14 9 0 2.009700 -1.529078 -0.055550 15 9 0 2.379222 0.360629 -1.049433 16 9 0 2.348791 0.261287 1.117626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1435108 0.7361468 0.6074209 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 601.4142799040 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= 2.32D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000362 0.000059 0.000014 Ang= -0.04 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) = -624.230250107 A.U. after 10 cycles NFock= 10 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 0.000083724 -0.000014812 0.000169567 2 6 0.000130814 0.000073838 0.000085080 3 6 -0.000131486 -0.000000430 -0.000084800 4 6 -0.000098058 0.000008172 0.000103254 5 6 0.000277534 0.000012245 0.000054552 6 6 -0.000205015 -0.000089238 -0.000263233 7 6 0.000027688 -0.000012468 0.000133628 8 7 0.000037262 0.000036356 0.000043201 9 1 -0.000006118 -0.000012538 0.000027223 10 1 -0.000056366 -0.000005696 -0.000026250 11 1 -0.000008442 0.000013413 -0.000003160 12 1 0.000006931 -0.000000780 -0.000030424 13 1 0.000032219 0.000004973 0.000008158 14 9 -0.000185358 0.000024726 -0.000122483 15 9 0.000064894 0.000058125 -0.000041442 16 9 0.000029778 -0.000095885 -0.000052873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277534 RMS 0.000092731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221949 RMS 0.000050487 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 4 5 6 7 8 9 DE= -4.53D-06 DEPred=-4.15D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 2.2732D+00 4.5195D-02 Trust test= 1.09D+00 RLast= 1.51D-02 DXMaxT set to 1.35D+00 ITU= 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00146 0.00459 0.01095 0.01679 0.01755 Eigenvalues --- 0.01763 0.01764 0.01765 0.01814 0.03113 Eigenvalues --- 0.03307 0.09487 0.11569 0.15329 0.15797 Eigenvalues --- 0.16000 0.16001 0.16412 0.20952 0.22241 Eigenvalues --- 0.24326 0.24872 0.25014 0.25027 0.25114 Eigenvalues --- 0.28566 0.28938 0.31523 0.33455 0.34433 Eigenvalues --- 0.34775 0.34814 0.34832 0.37223 0.37359 Eigenvalues --- 0.38216 0.38912 0.40412 0.41608 0.42035 Eigenvalues --- 0.44763 0.48663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-3.59439747D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22384 -0.56061 -0.03790 -0.62534 Iteration 1 RMS(Cart)= 0.00943034 RMS(Int)= 0.00007613 Iteration 2 RMS(Cart)= 0.00008045 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84089 0.00005 -0.00196 0.00187 -0.00008 2.84081 R2 2.53208 0.00022 -0.00267 0.00332 0.00065 2.53273 R3 2.60775 0.00009 -0.00313 0.00318 0.00005 2.60780 R4 2.60914 0.00011 -0.00294 0.00307 0.00013 2.60927 R5 2.66858 -0.00011 -0.00055 -0.00003 -0.00058 2.66800 R6 2.63566 0.00003 0.00144 -0.00116 0.00028 2.63594 R7 2.61353 0.00002 0.00040 -0.00023 0.00017 2.61370 R8 2.05305 0.00002 0.00030 -0.00015 0.00015 2.05320 R9 2.64487 -0.00011 0.00009 -0.00050 -0.00041 2.64446 R10 2.05198 -0.00001 -0.00004 -0.00000 -0.00005 2.05193 R11 2.63530 0.00020 -0.00041 0.00122 0.00081 2.63611 R12 2.05995 -0.00000 -0.00027 0.00022 -0.00005 2.05990 R13 2.67098 -0.00012 -0.00291 0.00208 -0.00084 2.67014 R14 2.70431 0.00005 -0.00003 0.00049 0.00046 2.70476 R15 1.91686 0.00003 -0.00092 0.00106 0.00014 1.91700 R16 1.91867 0.00006 -0.00131 0.00152 0.00021 1.91888 A1 2.01827 0.00003 -0.00140 0.00146 0.00007 2.01834 A2 1.96611 0.00000 -0.00037 0.00045 0.00008 1.96619 A3 1.96702 0.00001 -0.00037 0.00049 0.00012 1.96714 A4 1.84340 -0.00002 0.00119 -0.00125 -0.00006 1.84334 A5 1.84307 -0.00003 0.00119 -0.00133 -0.00014 1.84293 A6 1.80824 -0.00001 0.00005 -0.00015 -0.00010 1.80814 A7 2.00877 -0.00000 0.00163 -0.00147 0.00016 2.00893 A8 2.09114 -0.00001 0.00003 -0.00006 -0.00004 2.09111 A9 2.18321 0.00001 -0.00168 0.00154 -0.00015 2.18306 A10 2.06851 0.00002 0.00133 -0.00116 0.00016 2.06867 A11 2.11693 0.00002 -0.00101 0.00116 0.00015 2.11708 A12 2.09774 -0.00003 -0.00031 0.00000 -0.00031 2.09743 A13 2.08517 0.00001 -0.00074 0.00073 -0.00002 2.08514 A14 2.10249 -0.00003 0.00012 -0.00049 -0.00037 2.10212 A15 2.09551 0.00003 0.00062 -0.00023 0.00039 2.09590 A16 2.08916 -0.00002 -0.00079 0.00065 -0.00015 2.08900 A17 2.08451 0.00002 0.00094 -0.00070 0.00024 2.08475 A18 2.10951 -0.00000 -0.00015 0.00005 -0.00009 2.10942 A19 2.16113 -0.00004 0.00153 -0.00157 -0.00006 2.16108 A20 2.07226 -0.00003 -0.00345 0.00284 -0.00061 2.07165 A21 2.04938 0.00006 0.00178 -0.00116 0.00061 2.04999 A22 1.97887 0.00002 0.00024 -0.00006 0.00017 1.97904 A23 1.97565 0.00001 -0.00399 0.00365 -0.00036 1.97529 A24 1.87524 0.00003 -0.00143 0.00151 0.00006 1.87530 A25 1.92568 -0.00001 -0.00237 0.00198 -0.00043 1.92525 D1 -3.11579 0.00002 0.01409 0.00516 0.01926 -3.09653 D2 0.03742 0.00003 0.01658 0.00475 0.02134 0.05876 D3 -0.99360 0.00002 0.01431 0.00498 0.01929 -0.97431 D4 2.15961 0.00003 0.01681 0.00457 0.02137 2.18098 D5 1.04491 0.00001 0.01388 0.00542 0.01930 1.06421 D6 -2.08507 0.00003 0.01637 0.00501 0.02138 -2.06369 D7 3.13570 0.00001 -0.00176 0.00251 0.00075 3.13645 D8 -0.00558 0.00001 -0.00015 0.00170 0.00156 -0.00402 D9 -0.01821 -0.00001 -0.00439 0.00293 -0.00146 -0.01967 D10 3.12369 -0.00000 -0.00278 0.00213 -0.00065 3.12304 D11 3.14066 -0.00002 -0.00256 0.00068 -0.00188 3.13878 D12 0.01193 0.00000 0.00017 0.00025 0.00043 0.01235 D13 0.00197 0.00001 0.00269 -0.00185 0.00083 0.00280 D14 -3.13342 0.00001 0.00358 -0.00254 0.00103 -3.13239 D15 -3.13993 0.00000 0.00109 -0.00106 0.00003 -3.13990 D16 0.00787 0.00000 0.00198 -0.00175 0.00023 0.00810 D17 0.01856 0.00000 0.00297 -0.00226 0.00071 0.01927 D18 -3.11841 0.00001 0.00338 -0.00237 0.00101 -3.11740 D19 -3.12921 0.00000 0.00208 -0.00157 0.00051 -3.12870 D20 0.01700 0.00001 0.00249 -0.00168 0.00081 0.01781 D21 -0.02563 -0.00001 -0.00770 0.00586 -0.00184 -0.02747 D22 -3.13550 0.00001 -0.00141 0.00156 0.00015 -3.13535 D23 3.11127 -0.00002 -0.00811 0.00597 -0.00214 3.10913 D24 0.00140 0.00001 -0.00182 0.00167 -0.00015 0.00125 D25 0.01025 0.00001 0.00592 -0.00468 0.00124 0.01150 D26 3.12051 -0.00002 -0.00037 -0.00037 -0.00075 3.11976 D27 -0.78446 -0.00001 -0.00299 0.00190 -0.00108 -0.78554 D28 -2.91493 -0.00002 0.00364 -0.00399 -0.00035 -2.91528 D29 2.38682 0.00002 0.00290 -0.00211 0.00080 2.38761 D30 0.25635 0.00000 0.00953 -0.00799 0.00152 0.25787 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.039845 0.001800 NO RMS Displacement 0.009431 0.001200 NO Predicted change in Energy=-1.714398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049135 -0.011034 0.123291 2 6 0 -0.102877 0.009423 1.625482 3 6 0 1.153195 -0.003588 2.270006 4 6 0 1.186474 0.020080 3.652514 5 6 0 -0.014769 0.052560 4.369625 6 6 0 -1.229470 0.037330 3.683910 7 6 0 -1.337175 0.022315 2.275121 8 7 0 -2.445113 0.079013 4.438291 9 1 0 -2.442651 -0.549619 5.234463 10 1 0 -3.204031 -0.156103 3.805948 11 1 0 0.012121 0.094158 5.458550 12 1 0 2.135528 0.019584 4.180085 13 1 0 2.078914 -0.030485 1.701838 14 9 0 -1.233564 0.055469 -0.500410 15 9 0 0.702634 1.023245 -0.395822 16 9 0 0.568479 -1.142015 -0.372641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503292 0.000000 3 C 2.460496 1.411843 0.000000 4 C 3.739401 2.402374 1.383111 0.000000 5 C 4.246950 2.745896 2.403267 1.399388 0.000000 6 C 3.751472 2.346725 2.770902 2.416210 1.394969 7 C 2.508094 1.394879 2.490510 2.875069 2.477220 8 N 4.936400 3.660984 4.201917 3.716092 2.431458 9 H 5.669486 4.337258 4.692149 3.999708 2.646729 10 H 4.851431 3.794599 4.622532 4.396716 3.245407 11 H 5.336648 3.835729 3.387982 2.155541 1.090051 12 H 4.607740 3.396551 2.148003 1.085834 2.158886 13 H 2.649676 2.183492 1.086505 2.145727 3.392270 14 F 1.340261 2.408317 3.657228 4.806726 5.020231 15 F 1.379988 2.400490 2.892063 4.198746 4.915931 16 F 1.380766 2.401880 2.936238 4.234886 4.925066 6 7 8 9 10 6 C 0.000000 7 C 1.412980 0.000000 8 N 1.431298 2.431058 0.000000 9 H 2.054393 3.210434 1.014433 0.000000 10 H 1.987762 2.420829 1.015428 1.665896 0.000000 11 H 2.166593 3.458320 2.660669 2.547659 3.624550 12 H 3.401429 3.960879 4.588297 4.732380 5.355533 13 H 3.857281 3.464261 5.288382 5.761379 5.687932 14 F 4.184362 2.777663 5.085192 5.892096 4.740488 15 F 4.620526 3.506653 5.845385 6.638284 5.857282 16 F 4.591197 3.463789 5.806696 6.391984 5.715283 11 12 13 14 15 11 H 0.000000 12 H 2.479696 0.000000 13 H 4.289529 2.479399 0.000000 14 F 6.087893 5.767071 3.978668 0.000000 15 F 5.967720 4.898923 2.721153 2.167116 0.000000 16 F 5.986690 4.953006 2.796494 2.167408 2.169536 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 1.701563 -0.226109 -0.000924 2 6 0 0.233200 0.095972 -0.008656 3 6 0 -0.078160 1.472790 0.018304 4 6 0 -1.408966 1.849383 0.006896 5 6 0 -2.402802 0.864798 -0.027310 6 6 0 -2.041056 -0.482449 -0.026114 7 6 0 -0.703389 -0.937591 -0.024083 8 7 0 -3.074635 -1.471623 -0.069294 9 1 0 -3.840836 -1.276444 0.566249 10 1 0 -2.649599 -2.366057 0.155264 11 1 0 -3.450990 1.162274 -0.059245 12 1 0 -1.683591 2.899852 0.018285 13 1 0 0.702785 2.227661 0.046396 14 9 0 2.010232 -1.527898 -0.080716 15 9 0 2.384488 0.381628 -1.034672 16 9 0 2.343317 0.238860 1.129770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1434583 0.7360856 0.6073755 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 601.3950135142 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= 2.32D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003353 0.000297 0.000007 Ang= -0.39 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) = -624.230253724 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.000010137 -0.000040993 -0.000020863 2 6 -0.000019662 0.000090459 0.000077981 3 6 0.000063531 0.000009761 -0.000066794 4 6 -0.000041177 -0.000031348 0.000047451 5 6 0.000006126 -0.000013201 -0.000041318 6 6 -0.000001865 0.000118857 0.000110216 7 6 -0.000017749 -0.000093337 -0.000066063 8 7 0.000030362 -0.000092953 -0.000047759 9 1 -0.000004533 0.000014425 -0.000004595 10 1 0.000011737 0.000031088 0.000005849 11 1 -0.000003042 -0.000007455 0.000007311 12 1 0.000005199 0.000000513 0.000007367 13 1 -0.000019749 0.000028856 0.000018792 14 9 0.000005630 0.000027240 -0.000000316 15 9 0.000014714 0.000018533 -0.000007423 16 9 -0.000019384 -0.000060446 -0.000019833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118857 RMS 0.000043969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057788 RMS 0.000022844 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 4 5 6 7 8 9 10 DE= -3.62D-06 DEPred=-1.71D-06 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 2.2732D+00 1.5051D-01 Trust test= 2.11D+00 RLast= 5.02D-02 DXMaxT set to 1.35D+00 ITU= 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00005 0.00461 0.01134 0.01728 0.01751 Eigenvalues --- 0.01763 0.01764 0.01769 0.01870 0.03099 Eigenvalues --- 0.04193 0.09483 0.11962 0.15322 0.15990 Eigenvalues --- 0.16003 0.16152 0.16758 0.21865 0.22693 Eigenvalues --- 0.24577 0.24933 0.25008 0.25026 0.26131 Eigenvalues --- 0.28526 0.29481 0.32248 0.33461 0.34688 Eigenvalues --- 0.34815 0.34823 0.34976 0.37213 0.37369 Eigenvalues --- 0.39034 0.39179 0.41488 0.41782 0.44112 Eigenvalues --- 0.47530 0.87620 Eigenvalue 1 is 5.43D-05 Eigenvector: D6 D2 D4 D5 D1 1 0.43213 0.42991 0.42815 0.38220 0.37999 D3 D11 D8 D23 D21 1 0.37822 -0.04291 0.03835 -0.03620 -0.03270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-3.68670859D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. Use linear search instead of GDIIS. RFO step: Lambda=-4.48227510D-06 EMin= 1.00000000D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04663195 RMS(Int)= 0.00185747 Iteration 2 RMS(Cart)= 0.00197811 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84081 0.00005 -0.00017 0.00001 -0.00016 2.84065 R2 2.53273 -0.00000 0.00130 0.00103 0.00233 2.53505 R3 2.60780 0.00002 0.00009 -0.00011 -0.00002 2.60778 R4 2.60927 0.00005 0.00026 0.00029 0.00055 2.60982 R5 2.66800 0.00002 -0.00116 -0.00125 -0.00241 2.66559 R6 2.63594 -0.00002 0.00056 0.00086 0.00143 2.63737 R7 2.61370 0.00005 0.00034 0.00062 0.00096 2.61466 R8 2.05320 -0.00003 0.00030 0.00023 0.00052 2.05372 R9 2.64446 -0.00002 -0.00082 -0.00098 -0.00180 2.64266 R10 2.05193 0.00001 -0.00009 -0.00007 -0.00017 2.05176 R11 2.63611 -0.00003 0.00161 0.00168 0.00329 2.63940 R12 2.05990 0.00001 -0.00010 -0.00013 -0.00023 2.05967 R13 2.67014 0.00004 -0.00167 -0.00208 -0.00376 2.66639 R14 2.70476 -0.00006 0.00091 0.00077 0.00168 2.70644 R15 1.91700 -0.00001 0.00028 0.00006 0.00034 1.91734 R16 1.91888 -0.00002 0.00042 0.00017 0.00059 1.91947 A1 2.01834 -0.00001 0.00013 -0.00029 -0.00015 2.01818 A2 1.96619 0.00000 0.00016 0.00037 0.00053 1.96672 A3 1.96714 0.00001 0.00024 0.00061 0.00084 1.96798 A4 1.84334 -0.00001 -0.00012 -0.00053 -0.00065 1.84269 A5 1.84293 -0.00001 -0.00028 -0.00061 -0.00089 1.84205 A6 1.80814 0.00002 -0.00020 0.00041 0.00021 1.80835 A7 2.00893 0.00003 0.00032 0.00080 0.00108 2.01001 A8 2.09111 -0.00004 -0.00007 -0.00035 -0.00046 2.09065 A9 2.18306 0.00001 -0.00030 -0.00059 -0.00091 2.18215 A10 2.06867 -0.00003 0.00032 0.00041 0.00074 2.06941 A11 2.11708 0.00002 0.00030 0.00032 0.00062 2.11770 A12 2.09743 0.00001 -0.00062 -0.00074 -0.00137 2.09606 A13 2.08514 0.00001 -0.00005 -0.00005 -0.00010 2.08504 A14 2.10212 -0.00000 -0.00073 -0.00083 -0.00156 2.10056 A15 2.09590 -0.00001 0.00078 0.00087 0.00165 2.09755 A16 2.08900 0.00001 -0.00030 -0.00041 -0.00073 2.08828 A17 2.08475 -0.00000 0.00048 0.00070 0.00118 2.08594 A18 2.10942 -0.00001 -0.00018 -0.00028 -0.00046 2.10896 A19 2.16108 0.00000 -0.00011 0.00002 -0.00010 2.16098 A20 2.07165 0.00003 -0.00122 -0.00163 -0.00286 2.06879 A21 2.04999 -0.00003 0.00123 0.00154 0.00276 2.05275 A22 1.97904 -0.00001 0.00035 0.00049 0.00084 1.97988 A23 1.97529 0.00002 -0.00072 -0.00082 -0.00154 1.97374 A24 1.87530 0.00000 0.00012 0.00024 0.00035 1.87565 A25 1.92525 0.00001 -0.00085 -0.00090 -0.00175 1.92350 D1 -3.09653 0.00002 0.03851 0.05484 0.09335 -3.00318 D2 0.05876 0.00004 0.04268 0.06493 0.10761 0.16638 D3 -0.97431 0.00000 0.03858 0.05420 0.09278 -0.88153 D4 2.18098 0.00002 0.04275 0.06429 0.10705 2.28803 D5 1.06421 0.00003 0.03859 0.05539 0.09399 1.15819 D6 -2.06369 0.00006 0.04276 0.06549 0.10825 -1.95544 D7 3.13645 0.00003 0.00149 0.00635 0.00785 -3.13889 D8 -0.00402 0.00003 0.00312 0.00824 0.01136 0.00733 D9 -0.01967 0.00001 -0.00292 -0.00435 -0.00727 -0.02694 D10 3.12304 0.00001 -0.00130 -0.00246 -0.00376 3.11929 D11 3.13878 -0.00002 -0.00375 -0.00839 -0.01214 3.12665 D12 0.01235 0.00001 0.00085 0.00277 0.00361 0.01596 D13 0.00280 -0.00001 0.00166 0.00149 0.00315 0.00596 D14 -3.13239 -0.00001 0.00206 0.00255 0.00460 -3.12778 D15 -3.13990 -0.00001 0.00006 -0.00037 -0.00031 -3.14021 D16 0.00810 -0.00000 0.00046 0.00068 0.00114 0.00924 D17 0.01927 -0.00000 0.00142 0.00248 0.00390 0.02317 D18 -3.11740 -0.00000 0.00201 0.00264 0.00465 -3.11275 D19 -3.12870 -0.00000 0.00102 0.00142 0.00244 -3.12626 D20 0.01781 -0.00001 0.00161 0.00158 0.00319 0.02100 D21 -0.02747 0.00002 -0.00369 -0.00417 -0.00786 -0.03533 D22 -3.13535 -0.00002 0.00030 -0.00175 -0.00146 -3.13681 D23 3.10913 0.00002 -0.00429 -0.00432 -0.00861 3.10052 D24 0.00125 -0.00002 -0.00030 -0.00190 -0.00221 -0.00096 D25 0.01150 -0.00002 0.00248 0.00154 0.00403 0.01552 D26 3.11976 0.00002 -0.00150 -0.00091 -0.00242 3.11735 D27 -0.78554 0.00002 -0.00216 -0.00296 -0.00513 -0.79067 D28 -2.91528 -0.00001 -0.00071 -0.00147 -0.00218 -2.91747 D29 2.38761 -0.00001 0.00159 -0.00067 0.00092 2.38854 D30 0.25787 -0.00004 0.00304 0.00082 0.00386 0.26173 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.194907 0.001800 NO RMS Displacement 0.046701 0.001200 NO Predicted change in Energy=-1.605744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048260 -0.012364 0.123228 2 6 0 -0.101891 0.019033 1.625152 3 6 0 1.152466 0.015240 2.270349 4 6 0 1.185224 0.039753 3.653362 5 6 0 -0.015690 0.060164 4.369606 6 6 0 -1.230953 0.027447 3.681957 7 6 0 -1.336988 0.015135 2.275009 8 7 0 -2.446347 0.055342 4.439058 9 1 0 -2.434602 -0.575314 5.233777 10 1 0 -3.204103 -0.189063 3.808344 11 1 0 0.009111 0.106820 5.458255 12 1 0 2.134867 0.050503 4.179579 13 1 0 2.079546 -0.002071 1.703497 14 9 0 -1.222321 0.157649 -0.503090 15 9 0 0.793161 0.948433 -0.399470 16 9 0 0.465339 -1.196373 -0.368363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503209 0.000000 3 C 2.460209 1.410569 0.000000 4 C 3.739792 2.402234 1.383619 0.000000 5 C 4.247122 2.746115 2.402808 1.398433 0.000000 6 C 3.750320 2.346338 2.770104 2.416378 1.396709 7 C 2.508334 1.395634 2.489459 2.874373 2.476933 8 N 4.937793 3.662767 4.201948 3.715625 2.431654 9 H 5.668267 4.337852 4.690172 3.997394 2.646083 10 H 4.854961 3.799125 4.624593 4.398018 3.247015 11 H 5.336666 3.835714 3.387978 2.155314 1.089931 12 H 4.606949 3.395463 2.147444 1.085744 2.158957 13 H 2.650455 2.182945 1.086783 2.145585 3.391463 14 F 1.341491 2.409148 3.654019 4.804817 5.020819 15 F 1.379976 2.400833 2.850944 4.171914 4.918064 16 F 1.381059 2.402720 2.983781 4.268550 4.925305 6 7 8 9 10 6 C 0.000000 7 C 1.410992 0.000000 8 N 1.432188 2.432160 0.000000 9 H 2.054320 3.210559 1.014614 0.000000 10 H 1.989012 2.424650 1.015741 1.665287 0.000000 11 H 2.167786 3.457376 2.659076 2.547044 3.624155 12 H 3.402485 3.960103 4.588558 4.731070 5.357220 13 H 3.856758 3.464048 5.288695 5.759254 5.690544 14 F 4.187081 2.784114 5.092498 5.909187 4.757744 15 F 4.647936 3.544209 5.890958 6.668863 5.914196 16 F 4.558535 3.421045 5.758125 6.338718 5.650164 11 12 13 14 15 11 H 0.000000 12 H 2.481334 0.000000 13 H 4.289145 2.477258 0.000000 14 F 6.087417 5.762775 3.974527 0.000000 15 F 5.969589 4.855321 2.642105 2.167543 0.000000 16 F 5.987983 5.002580 2.885243 2.167884 2.169938 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 1.701703 -0.224881 -0.003828 2 6 0 0.233572 0.097603 -0.019036 3 6 0 -0.078891 1.472682 0.016015 4 6 0 -1.410304 1.849081 0.007971 5 6 0 -2.403159 0.864893 -0.027085 6 6 0 -2.039615 -0.483672 -0.025377 7 6 0 -0.703348 -0.936722 -0.031200 8 7 0 -3.075694 -1.471554 -0.067723 9 1 0 -3.838426 -1.275840 0.572103 10 1 0 -2.652011 -2.367448 0.154979 11 1 0 -3.451609 1.160807 -0.060789 12 1 0 -1.683512 2.899804 0.021322 13 1 0 0.701070 2.228955 0.044471 14 9 0 2.014822 -1.513974 -0.203313 15 9 0 2.411356 0.480250 -0.954363 16 9 0 2.313222 0.124913 1.184033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1432218 0.7358182 0.6072074 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 601.3239484287 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= 2.36D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999863 -0.016507 0.001579 -0.000060 Ang= -1.90 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) = -624.230272840 A.U. after 13 cycles NFock= 13 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 -0.000291082 -0.000074516 -0.000682683 2 6 -0.000412954 -0.000135209 0.000145915 3 6 0.000869983 0.000111592 0.000053511 4 6 0.000178016 -0.000092979 -0.000191431 5 6 -0.001004448 -0.000147980 -0.000459723 6 6 0.000793583 0.000888092 0.001633698 7 6 -0.000189263 -0.000355912 -0.001073944 8 7 -0.000006663 -0.000458736 -0.000384946 9 1 -0.000000330 0.000070218 -0.000060021 10 1 0.000207821 0.000143451 0.000063291 11 1 0.000027344 -0.000110441 0.000052904 12 1 -0.000008270 0.000008379 0.000157264 13 1 -0.000254182 0.000109158 0.000073556 14 9 0.000432218 -0.000001053 0.000376014 15 9 -0.000139594 -0.000183824 0.000120907 16 9 -0.000202180 0.000229759 0.000175687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633698 RMS 0.000441098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883523 RMS 0.000230696 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 4 5 6 7 8 9 10 11 DE= -1.91D-05 DEPred=-1.61D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 2.2732D+00 7.4525D-01 Trust test= 1.19D+00 RLast= 2.48D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- -0.51920 0.00000 0.00436 0.01162 0.01706 Eigenvalues --- 0.01753 0.01764 0.01765 0.01778 0.01846 Eigenvalues --- 0.03134 0.05421 0.09517 0.13002 0.15335 Eigenvalues --- 0.15992 0.16013 0.16396 0.16812 0.21706 Eigenvalues --- 0.22568 0.24684 0.24986 0.25024 0.25705 Eigenvalues --- 0.27664 0.28887 0.31161 0.32201 0.33564 Eigenvalues --- 0.34807 0.34818 0.34963 0.35089 0.37236 Eigenvalues --- 0.37384 0.39078 0.39811 0.41473 0.42215 Eigenvalues --- 0.45153 0.47354 Eigenvalue 2 is 1.61D-06 Eigenvector: D6 D4 D2 D5 D3 1 -0.43257 -0.43204 -0.43196 -0.37668 -0.37615 D1 D11 D8 D23 D21 1 -0.37607 0.04992 -0.04556 0.03838 0.03436 Use linear search instead of GDIIS. RFO step: Lambda=-5.19209865D-01 EMin=-5.19203494D-01 I= 1 Eig= -5.19D-01 Dot1= 1.09D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.09D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.25D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16465217 RMS(Int)= 0.01257977 Iteration 2 RMS(Cart)= 0.01664450 RMS(Int)= 0.00145333 Iteration 3 RMS(Cart)= 0.00012808 RMS(Int)= 0.00145053 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00145053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84065 0.00000 0.00000 -0.00641 -0.00641 2.83424 R2 2.53505 -0.00055 0.00000 -0.20948 -0.20948 2.32557 R3 2.60778 -0.00026 0.00000 -0.11392 -0.11392 2.49386 R4 2.60982 -0.00033 0.00000 -0.14525 -0.14525 2.46457 R5 2.66559 0.00056 0.00000 0.15203 0.15215 2.81774 R6 2.63737 -0.00028 0.00000 -0.02392 -0.02374 2.61363 R7 2.61466 0.00011 0.00000 0.01636 0.01625 2.63091 R8 2.05372 -0.00026 0.00000 -0.06548 -0.06548 1.98824 R9 2.64266 0.00032 0.00000 0.10288 0.10272 2.74537 R10 2.05176 0.00007 0.00000 0.01655 0.01655 2.06831 R11 2.63940 -0.00088 0.00000 -0.22946 -0.22953 2.40987 R12 2.05967 0.00005 0.00000 0.00693 0.00693 2.06660 R13 2.66639 0.00072 0.00000 0.13945 0.13948 2.80587 R14 2.70644 -0.00038 0.00000 -0.08523 -0.08523 2.62121 R15 1.91734 -0.00009 0.00000 -0.04527 -0.04527 1.87208 R16 1.91947 -0.00023 0.00000 -0.08668 -0.08668 1.83279 A1 2.01818 -0.00022 0.00000 -0.09338 -0.09383 1.92435 A2 1.96672 0.00003 0.00000 0.04668 0.04611 2.01283 A3 1.96798 -0.00005 0.00000 0.00389 0.00232 1.97030 A4 1.84269 0.00008 0.00000 -0.00092 -0.00043 1.84226 A5 1.84205 0.00011 0.00000 0.01486 0.01350 1.85555 A6 1.80835 0.00008 0.00000 0.04056 0.03912 1.84747 A7 2.01001 0.00037 0.00000 0.16273 0.16248 2.17249 A8 2.09065 -0.00049 0.00000 -0.15873 -0.15900 1.93165 A9 2.18215 0.00012 0.00000 -0.00338 -0.00312 2.17903 A10 2.06941 -0.00023 0.00000 -0.03859 -0.03856 2.03085 A11 2.11770 0.00005 0.00000 -0.01486 -0.01496 2.10275 A12 2.09606 0.00019 0.00000 0.05353 0.05345 2.14952 A13 2.08504 0.00002 0.00000 -0.00284 -0.00306 2.08198 A14 2.10056 0.00014 0.00000 0.05290 0.05301 2.15357 A15 2.09755 -0.00016 0.00000 -0.05009 -0.05000 2.04756 A16 2.08828 0.00013 0.00000 0.03041 0.03021 2.11849 A17 2.08594 -0.00009 0.00000 -0.02321 -0.02314 2.06280 A18 2.10896 -0.00004 0.00000 -0.00715 -0.00707 2.10189 A19 2.16098 0.00010 0.00000 0.03813 0.03546 2.19644 A20 2.06879 0.00033 0.00000 0.06296 0.06027 2.12906 A21 2.05275 -0.00042 0.00000 -0.09663 -0.09868 1.95408 A22 1.97988 -0.00014 0.00000 -0.02168 -0.02127 1.95861 A23 1.97374 0.00005 0.00000 0.00772 0.00774 1.98148 A24 1.87565 -0.00010 0.00000 -0.01697 -0.01696 1.85869 A25 1.92350 0.00007 0.00000 0.01235 0.01238 1.93589 D1 -3.00318 0.00006 0.00000 0.02173 0.02236 -2.98082 D2 0.16638 0.00005 0.00000 -0.00145 -0.00064 0.16574 D3 -0.88153 0.00003 0.00000 -0.01459 -0.01539 -0.89692 D4 2.28803 0.00001 0.00000 -0.03776 -0.03839 2.24963 D5 1.15819 0.00013 0.00000 0.07184 0.07175 1.22994 D6 -1.95544 0.00011 0.00000 0.04866 0.04875 -1.90669 D7 -3.13889 0.00009 0.00000 0.02258 0.02008 -3.11881 D8 0.00733 0.00005 0.00000 0.00418 0.00264 0.00997 D9 -0.02694 0.00009 0.00000 0.04452 0.04406 0.01712 D10 3.11929 0.00006 0.00000 0.02612 0.02662 -3.13728 D11 3.12665 0.00003 0.00000 0.03136 0.02703 -3.12950 D12 0.01596 0.00001 0.00000 0.00331 0.00111 0.01707 D13 0.00596 -0.00007 0.00000 -0.03615 -0.03652 -0.03056 D14 -3.12778 -0.00006 0.00000 -0.03112 -0.03132 3.12408 D15 -3.14021 -0.00004 0.00000 -0.01817 -0.01876 3.12422 D16 0.00924 -0.00003 0.00000 -0.01313 -0.01356 -0.00432 D17 0.02317 -0.00004 0.00000 -0.01525 -0.01540 0.00777 D18 -3.11275 -0.00006 0.00000 -0.02458 -0.02534 -3.13810 D19 -3.12626 -0.00005 0.00000 -0.01980 -0.01983 3.13709 D20 0.02100 -0.00006 0.00000 -0.02913 -0.02977 -0.00877 D21 -0.03533 0.00015 0.00000 0.06641 0.06803 0.03270 D22 -3.13681 -0.00009 0.00000 -0.06633 -0.07074 3.07564 D23 3.10052 0.00016 0.00000 0.07581 0.07814 -3.10453 D24 -0.00096 -0.00008 0.00000 -0.05693 -0.06063 -0.06159 D25 0.01552 -0.00012 0.00000 -0.05850 -0.05920 -0.04367 D26 3.11735 0.00013 0.00000 0.07649 0.07078 -3.09506 D27 -0.79067 0.00010 0.00000 0.05944 0.05767 -0.73300 D28 -2.91747 0.00006 0.00000 0.05082 0.04908 -2.86839 D29 2.38854 -0.00013 0.00000 -0.06788 -0.06614 2.32240 D30 0.26173 -0.00018 0.00000 -0.07650 -0.07473 0.18701 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.562644 0.001800 NO RMS Displacement 0.163084 0.001200 NO Predicted change in Energy=-9.437588D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139718 -0.027053 0.117540 2 6 0 0.000489 0.014946 1.610196 3 6 0 1.303215 0.032093 2.335410 4 6 0 1.236463 0.043309 3.725983 5 6 0 -0.062918 0.076552 4.374906 6 6 0 -1.143358 0.087211 3.697565 7 6 0 -1.242185 0.029029 2.217198 8 7 0 -2.390540 0.041312 4.302903 9 1 0 -2.440957 -0.599496 5.056713 10 1 0 -3.025661 -0.191133 3.607745 11 1 0 -0.094325 0.088273 5.467991 12 1 0 2.120333 0.040242 4.371503 13 1 0 2.210591 0.023625 1.802889 14 9 0 -1.313701 0.151775 -0.205352 15 9 0 0.551064 0.884937 -0.540248 16 9 0 0.209767 -1.175290 -0.392692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499815 0.000000 3 C 2.646602 1.491081 0.000000 4 C 3.862602 2.450508 1.392220 0.000000 5 C 4.259319 2.766123 2.455166 1.452790 0.000000 6 C 3.719802 2.381327 2.800754 2.380396 1.275247 7 C 2.372160 1.383072 2.548146 2.901781 2.459396 8 N 4.752698 3.601165 4.185086 3.672600 2.329002 9 H 5.478944 4.268100 4.671534 3.963264 2.564561 10 H 4.531790 3.631839 4.517504 4.270205 3.072139 11 H 5.351887 3.859656 3.430647 2.192626 1.093599 12 H 4.817527 3.481263 2.193952 1.094501 2.183557 13 H 2.892563 2.218503 1.052132 2.155831 3.433208 14 F 1.230640 2.245447 3.649390 4.687270 4.748566 15 F 1.319693 2.384204 3.092326 4.402140 5.018884 16 F 1.304195 2.339235 3.177411 4.416172 4.936745 6 7 8 9 10 6 C 0.000000 7 C 1.484802 0.000000 8 N 1.387085 2.380974 0.000000 9 H 2.000654 3.145623 0.990659 0.000000 10 H 1.904891 2.272197 0.969873 1.614976 0.000000 11 H 2.057883 3.448007 2.575314 2.479690 3.483004 12 H 3.332879 3.993455 4.511395 4.656625 5.207506 13 H 3.852637 3.477548 5.236486 5.710740 5.542740 14 F 3.907166 2.426711 4.636394 5.433640 4.193817 15 F 4.633195 3.398798 5.728949 6.517799 5.581822 16 F 4.489438 3.220260 5.503665 6.087191 5.238326 11 12 13 14 15 11 H 0.000000 12 H 2.471701 0.000000 13 H 4.330103 2.570253 0.000000 14 F 5.803252 5.722991 4.058335 0.000000 15 F 6.095091 5.225076 2.997695 2.031510 0.000000 16 F 6.003055 5.274973 3.203321 2.029077 2.093512 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 1.715333 -0.174572 0.001977 2 6 0 0.274279 0.240881 -0.012486 3 6 0 -0.196598 1.655428 0.013140 4 6 0 -1.575422 1.847849 0.022866 5 6 0 -2.454654 0.692570 -0.030790 6 6 0 -1.989862 -0.494014 -0.078144 7 6 0 -0.553014 -0.866968 -0.046319 8 7 0 -2.815668 -1.608183 -0.052154 9 1 0 -3.558312 -1.534934 0.599399 10 1 0 -2.247893 -2.367039 0.153811 11 1 0 -3.534626 0.864596 -0.025548 12 1 0 -2.045532 2.835641 0.057434 13 1 0 0.495196 2.447855 0.034584 14 9 0 1.812560 -1.382919 -0.209960 15 9 0 2.479407 0.406179 -0.903842 16 9 0 2.294752 0.043864 1.149794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1674391 0.7712273 0.6282236 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 613.1561834041 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-1704971/164708/Gau-484758.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999858 -0.004224 0.001037 -0.016251 Ang= -1.93 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) = -624.176597020 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0018 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 0.055763159 0.001528339 0.070332232 2 6 0.017685231 0.006796683 0.027778709 3 6 -0.056221095 -0.001728324 0.009568746 4 6 -0.013179177 0.002138871 -0.006085617 5 6 0.118758517 0.001148043 0.050519631 6 6 -0.083196366 -0.010773164 -0.096074980 7 6 0.015686598 0.004572575 0.038314455 8 7 0.003069872 0.022453742 0.030149610 9 1 -0.001859872 -0.011655795 0.017875523 10 1 -0.031890769 -0.009201871 -0.029547978 11 1 0.003083864 0.000233313 0.000056618 12 1 -0.001908812 0.000182525 -0.007482213 13 1 0.022349688 -0.000681881 -0.010011172 14 9 -0.122862506 0.019351553 -0.043701219 15 9 0.044334123 0.040797171 -0.024094484 16 9 0.030387545 -0.065161779 -0.027597860 ------------------------------------------------------------------- Cartesian Forces: Max 0.122862506 RMS 0.040662911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131484258 RMS 0.027678282 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 11 ITU= 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00433 0.01169 0.01706 0.01753 Eigenvalues --- 0.01765 0.01765 0.01775 0.01847 0.03162 Eigenvalues --- 0.05495 0.10565 0.12600 0.15315 0.15662 Eigenvalues --- 0.16008 0.16085 0.16809 0.21102 0.22139 Eigenvalues --- 0.23562 0.24889 0.25011 0.25182 0.25999 Eigenvalues --- 0.28918 0.29289 0.32240 0.33475 0.34287 Eigenvalues --- 0.34803 0.34824 0.34942 0.36504 0.37263 Eigenvalues --- 0.37822 0.39378 0.40419 0.41670 0.43570 Eigenvalues --- 0.46302 0.63310 RFO step: Lambda=-1.56967359D-04 EMin= 3.36302593D-06 Quartic linear search produced a step of -0.98827. Iteration 1 RMS(Cart)= 0.16325285 RMS(Int)= 0.05657639 Iteration 2 RMS(Cart)= 0.08619099 RMS(Int)= 0.00678068 Iteration 3 RMS(Cart)= 0.00733095 RMS(Int)= 0.00091720 Iteration 4 RMS(Cart)= 0.00005963 RMS(Int)= 0.00091639 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83424 0.02433 0.00634 0.00057 0.00691 2.84115 R2 2.32557 0.13148 0.20702 0.00194 0.20896 2.53453 R3 2.49386 0.06341 0.11258 -0.00336 0.10922 2.60308 R4 2.46457 0.07631 0.14355 -0.00302 0.14053 2.60510 R5 2.81774 -0.03165 -0.15036 0.00051 -0.14987 2.66786 R6 2.61363 0.00917 0.02346 0.00148 0.02504 2.63866 R7 2.63091 -0.02146 -0.01606 0.00397 -0.01218 2.61874 R8 1.98824 0.02435 0.06471 -0.00213 0.06258 2.05082 R9 2.74537 -0.02549 -0.10151 -0.00102 -0.10261 2.64276 R10 2.06831 -0.00595 -0.01635 0.00037 -0.01598 2.05232 R11 2.40987 0.11308 0.22684 0.00016 0.22698 2.63685 R12 2.06660 -0.00003 -0.00685 -0.00002 -0.00687 2.05973 R13 2.80587 -0.02084 -0.13784 -0.00191 -0.13965 2.66622 R14 2.62121 0.03560 0.08423 0.00036 0.08459 2.70580 R15 1.87208 0.02124 0.04474 -0.00025 0.04448 1.91656 R16 1.83279 0.04427 0.08566 -0.00098 0.08468 1.91747 A1 1.92435 0.02457 0.09273 -0.00341 0.08931 2.01366 A2 2.01283 -0.02094 -0.04557 0.00315 -0.04232 1.97051 A3 1.97030 -0.00758 -0.00229 0.00229 0.00018 1.97048 A4 1.84226 0.00338 0.00042 -0.00150 -0.00116 1.84111 A5 1.85555 0.00099 -0.01334 -0.00181 -0.01510 1.84045 A6 1.84747 0.00093 -0.03866 0.00081 -0.03759 1.80988 A7 2.17249 -0.04393 -0.16058 0.01147 -0.14974 2.02275 A8 1.93165 0.04088 0.15713 -0.01159 0.14442 2.07608 A9 2.17903 0.00304 0.00309 -0.00013 0.00225 2.18128 A10 2.03085 0.01996 0.03811 -0.00135 0.03650 2.06734 A11 2.10275 -0.00732 0.01478 0.00286 0.01764 2.12039 A12 2.14952 -0.01264 -0.05282 -0.00135 -0.05421 2.09530 A13 2.08198 0.00325 0.00302 0.00072 0.00357 2.08555 A14 2.15357 -0.00671 -0.05239 -0.00288 -0.05517 2.09840 A15 2.04756 0.00346 0.04941 0.00211 0.05161 2.09917 A16 2.11849 -0.01026 -0.02986 0.00000 -0.02995 2.08854 A17 2.06280 0.00195 0.02286 0.00180 0.02470 2.08750 A18 2.10189 0.00831 0.00699 -0.00180 0.00522 2.10711 A19 2.19644 -0.02080 -0.03505 0.00073 -0.03537 2.16107 A20 2.12906 0.00357 -0.05956 -0.00144 -0.06225 2.06681 A21 1.95408 0.01754 0.09752 0.00311 0.09924 2.05332 A22 1.95861 0.00490 0.02102 0.00080 0.02219 1.98080 A23 1.98148 0.00222 -0.00764 -0.00192 -0.00956 1.97192 A24 1.85869 0.00605 0.01676 -0.00063 0.01613 1.87482 A25 1.93589 -0.00120 -0.01224 -0.00327 -0.01551 1.92038 D1 -2.98082 0.00150 -0.02210 0.35773 0.33543 -2.64538 D2 0.16574 0.00261 0.00063 0.40971 0.41044 0.57617 D3 -0.89692 0.00991 0.01521 0.35539 0.37059 -0.52633 D4 2.24963 0.01102 0.03794 0.40737 0.44559 2.69522 D5 1.22994 -0.01161 -0.07091 0.36086 0.28973 1.51966 D6 -1.90669 -0.01050 -0.04817 0.41284 0.36473 -1.54196 D7 -3.11881 0.00051 -0.01984 0.03688 0.01376 -3.10505 D8 0.00997 0.00080 -0.00260 0.05013 0.04516 0.05513 D9 0.01712 -0.00069 -0.04354 -0.02241 -0.06599 -0.04887 D10 -3.13728 -0.00040 -0.02630 -0.00916 -0.03459 3.11131 D11 -3.12950 -0.00129 -0.02672 -0.04165 -0.07340 3.08028 D12 0.01707 -0.00001 -0.00110 0.01053 0.00942 0.02650 D13 -0.03056 0.00112 0.03609 0.01178 0.04715 0.01659 D14 3.12408 0.00071 0.03095 0.01538 0.04608 -3.11302 D15 3.12422 0.00077 0.01854 -0.00189 0.01565 3.13988 D16 -0.00432 0.00036 0.01340 0.00171 0.01458 0.01027 D17 0.00777 -0.00018 0.01522 0.00998 0.02549 0.03326 D18 -3.13810 0.00025 0.02504 0.01270 0.03804 -3.10006 D19 3.13709 0.00013 0.01960 0.00656 0.02577 -3.12032 D20 -0.00877 0.00056 0.02942 0.00928 0.03832 0.02955 D21 0.03270 -0.00204 -0.06724 -0.02415 -0.09051 -0.05781 D22 3.07564 0.00319 0.06991 0.00878 0.07763 -3.12992 D23 -3.10453 -0.00247 -0.07723 -0.02694 -0.10325 3.07541 D24 -0.06159 0.00277 0.05992 0.00599 0.06490 0.00330 D25 -0.04367 0.00236 0.05850 0.01352 0.07116 0.02748 D26 -3.09506 -0.00199 -0.06995 -0.01638 -0.08803 3.10009 D27 -0.73300 0.00118 -0.05699 -0.01556 -0.07271 -0.80571 D28 -2.86839 -0.00296 -0.04850 -0.00980 -0.05847 -2.92686 D29 2.32240 0.00384 0.06536 0.01312 0.07864 2.40104 D30 0.18701 -0.00030 0.07385 0.01888 0.09289 0.27990 Item Value Threshold Converged? Maximum Force 0.131484 0.000450 NO RMS Force 0.027678 0.000300 NO Maximum Displacement 0.956991 0.001800 NO RMS Displacement 0.224203 0.001200 NO Predicted change in Energy=-4.616458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052381 -0.013371 0.123219 2 6 0 -0.093040 0.056496 1.624516 3 6 0 1.159840 0.089527 2.274364 4 6 0 1.184621 0.109573 3.659773 5 6 0 -0.019362 0.076496 4.370480 6 6 0 -1.227462 -0.016477 3.678470 7 6 0 -1.328588 -0.013789 2.271196 8 7 0 -2.444855 -0.033701 4.432027 9 1 0 -2.411033 -0.665513 5.224662 10 1 0 -3.189481 -0.308653 3.799953 11 1 0 -0.003808 0.131484 5.458943 12 1 0 2.131543 0.161892 4.189008 13 1 0 2.088677 0.116489 1.713740 14 9 0 -1.103381 0.532562 -0.506238 15 9 0 1.057482 0.602266 -0.412208 16 9 0 0.029787 -1.304948 -0.351654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503472 0.000000 3 C 2.471334 1.411773 0.000000 4 C 3.748667 2.403644 1.385775 0.000000 5 C 4.248340 2.747025 2.405076 1.398491 0.000000 6 C 3.744414 2.347545 2.771636 2.415447 1.395359 7 C 2.498502 1.396321 2.490574 2.873949 2.475726 8 N 4.928506 3.663507 4.202918 3.713489 2.428775 9 H 5.658025 4.342285 4.693131 3.997295 2.645806 10 H 4.842207 3.801817 4.626291 4.396287 3.243993 11 H 5.337911 3.836198 3.390779 2.156353 1.089962 12 H 4.618537 3.396543 2.148327 1.086043 2.160236 13 H 2.670346 2.184365 1.085248 2.145788 3.391710 14 F 1.341217 2.405731 3.612506 4.771742 5.016520 15 F 1.377493 2.402043 2.736977 4.103649 4.930531 16 F 1.378560 2.402887 3.180810 4.407500 4.920301 6 7 8 9 10 6 C 0.000000 7 C 1.410905 0.000000 8 N 1.431848 2.432209 0.000000 9 H 2.052510 3.212381 1.014200 0.000000 10 H 1.987371 2.426308 1.014684 1.662265 0.000000 11 H 2.165481 3.455124 2.653405 2.546532 3.618630 12 H 3.402262 3.959972 4.587018 4.732037 5.355939 13 H 3.856763 3.464885 5.288152 5.760685 5.691396 14 F 4.222395 2.839605 5.148462 5.999045 4.858265 15 F 4.726252 3.643282 6.011441 6.738854 6.050518 16 F 4.413925 3.223603 5.533853 6.120603 5.347162 11 12 13 14 15 11 H 0.000000 12 H 2.484630 0.000000 13 H 4.290136 2.476056 0.000000 14 F 6.078924 5.713797 3.910327 0.000000 15 F 5.984846 4.745390 2.412259 2.164031 0.000000 16 F 5.985609 5.214079 3.244282 2.164350 2.167323 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 1.702478 -0.216353 -0.012687 2 6 0 0.236556 0.114628 -0.056876 3 6 0 -0.087683 1.487336 0.003498 4 6 0 -1.425125 1.850054 0.011082 5 6 0 -2.408290 0.855990 -0.020567 6 6 0 -2.032086 -0.487697 -0.019026 7 6 0 -0.692142 -0.928075 -0.054647 8 7 0 -3.060115 -1.483231 -0.066556 9 1 0 -3.818984 -1.300049 0.580873 10 1 0 -2.628402 -2.376150 0.147691 11 1 0 -3.460117 1.139820 -0.054011 12 1 0 -1.707179 2.898658 0.030134 13 1 0 0.682756 2.251318 0.026241 14 9 0 2.054878 -1.349753 -0.637251 15 9 0 2.491301 0.768585 -0.565083 16 9 0 2.186099 -0.339530 1.272368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1383716 0.7375807 0.6078247 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 601.5288335276 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= 2.60D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998045 -0.062186 0.006022 -0.001505 Ang= -7.17 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998448 -0.053293 0.006407 0.014831 Ang= -6.38 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) = -624.230430583 A.U. after 15 cycles NFock= 15 Conv=0.42D-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 0.002096787 -0.002195528 0.000730539 2 6 0.002687317 -0.002292144 0.001080927 3 6 -0.000684372 0.001136275 0.001149618 4 6 -0.000234180 -0.000085043 -0.000581966 5 6 0.001105644 -0.000761773 -0.000299048 6 6 -0.000609883 0.004415694 -0.000253133 7 6 -0.000319824 -0.001130385 -0.000965936 8 7 0.000154682 -0.001164014 0.000005890 9 1 -0.000003124 -0.000241598 0.000456927 10 1 -0.000635564 0.000095893 -0.000552183 11 1 0.000211418 -0.000486742 0.000042358 12 1 -0.000252681 -0.000002111 0.000195892 13 1 -0.000216214 -0.000005327 -0.000057910 14 9 -0.002667212 0.001611922 -0.000941978 15 9 0.000021749 0.000724958 -0.000451870 16 9 -0.000654543 0.000379922 0.000441873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415694 RMS 0.001171838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003234102 RMS 0.000789251 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 Update second derivatives using D2CorX and points 11 13 DE= -1.58D-04 DEPred=-4.62D-03 R= 3.42D-02 Trust test= 3.42D-02 RLast= 9.48D-01 DXMaxT set to 6.76D-01 ITU= -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00279 0.00449 0.01354 0.01748 Eigenvalues --- 0.01764 0.01765 0.01768 0.01873 0.02590 Eigenvalues --- 0.03211 0.09563 0.10436 0.13909 0.15337 Eigenvalues --- 0.16000 0.16059 0.16681 0.17834 0.22013 Eigenvalues --- 0.23160 0.24924 0.25019 0.25125 0.27648 Eigenvalues --- 0.28885 0.29193 0.32234 0.33369 0.34313 Eigenvalues --- 0.34817 0.34835 0.34964 0.37250 0.37564 Eigenvalues --- 0.39115 0.40247 0.41653 0.42299 0.45872 Eigenvalues --- 0.50527 0.74287 RFO step: Lambda=-7.93170196D-04 EMin= 1.86534650D-05 Quartic linear search produced a step of 0.01621. Iteration 1 RMS(Cart)= 0.10346978 RMS(Int)= 0.00542940 Iteration 2 RMS(Cart)= 0.00709551 RMS(Int)= 0.00110668 Iteration 3 RMS(Cart)= 0.00002838 RMS(Int)= 0.00110647 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84115 0.00016 0.00001 0.01303 0.01304 2.85419 R2 2.53453 0.00319 -0.00001 -0.03298 -0.03298 2.50155 R3 2.60308 0.00052 -0.00008 -0.02145 -0.02153 2.58156 R4 2.60510 -0.00055 -0.00008 -0.02663 -0.02671 2.57839 R5 2.66786 -0.00063 0.00004 0.07147 0.07160 2.73946 R6 2.63866 -0.00022 0.00002 -0.02178 -0.02159 2.61707 R7 2.61874 -0.00060 0.00007 -0.00228 -0.00231 2.61642 R8 2.05082 -0.00016 -0.00005 -0.02568 -0.02572 2.02510 R9 2.64276 -0.00045 0.00000 0.04217 0.04201 2.68478 R10 2.05232 -0.00012 0.00001 0.00671 0.00672 2.05905 R11 2.63685 0.00069 -0.00004 -0.06842 -0.06851 2.56834 R12 2.05973 0.00002 0.00000 0.00640 0.00640 2.06613 R13 2.66622 -0.00040 -0.00000 0.08902 0.08906 2.75529 R14 2.70580 0.00038 -0.00001 -0.04480 -0.04481 2.66100 R15 1.91656 0.00051 -0.00001 -0.01446 -0.01447 1.90209 R16 1.91747 0.00078 -0.00003 -0.02260 -0.02263 1.89484 A1 2.01366 -0.00141 -0.00007 -0.01742 -0.01753 1.99613 A2 1.97051 0.00086 0.00006 0.00274 0.00277 1.97328 A3 1.97048 -0.00018 0.00004 -0.00136 -0.00134 1.96914 A4 1.84111 -0.00009 -0.00003 0.00029 0.00022 1.84133 A5 1.84045 0.00043 -0.00003 0.01041 0.01036 1.85082 A6 1.80988 0.00057 0.00002 0.00834 0.00836 1.81823 A7 2.02275 0.00287 0.00021 0.05055 0.05058 2.07333 A8 2.07608 -0.00323 -0.00024 -0.07043 -0.07072 2.00535 A9 2.18128 0.00041 -0.00001 0.01615 0.01527 2.19655 A10 2.06734 -0.00013 -0.00003 -0.02385 -0.02454 2.04280 A11 2.12039 -0.00010 0.00004 -0.00335 -0.00300 2.11739 A12 2.09530 0.00023 -0.00001 0.02739 0.02768 2.12298 A13 2.08555 0.00009 0.00001 0.00887 0.00804 2.09359 A14 2.09840 0.00026 -0.00003 0.02490 0.02530 2.12370 A15 2.09917 -0.00035 0.00003 -0.03378 -0.03333 2.06584 A16 2.08854 0.00014 0.00000 0.01542 0.01464 2.10318 A17 2.08750 -0.00026 0.00003 -0.01980 -0.01942 2.06808 A18 2.10711 0.00012 -0.00003 0.00447 0.00480 2.11191 A19 2.16107 -0.00045 0.00000 0.00310 -0.00045 2.16062 A20 2.06681 0.00080 -0.00003 0.06415 0.06127 2.12808 A21 2.05332 -0.00028 0.00001 -0.05880 -0.06120 1.99211 A22 1.98080 -0.00003 0.00001 -0.01311 -0.01376 1.96704 A23 1.97192 0.00015 -0.00003 0.03180 0.03144 2.00335 A24 1.87482 0.00008 -0.00001 -0.00279 -0.00317 1.87165 A25 1.92038 0.00010 -0.00005 0.03219 0.03151 1.95189 D1 -2.64538 0.00033 0.00580 0.10082 0.10710 -2.53829 D2 0.57617 -0.00029 0.00664 0.14822 0.15437 0.73055 D3 -0.52633 -0.00020 0.00576 0.08976 0.09602 -0.43032 D4 2.69522 -0.00082 0.00660 0.13717 0.14329 2.83851 D5 1.51966 0.00100 0.00586 0.10146 0.10780 1.62746 D6 -1.54196 0.00037 0.00670 0.14886 0.15507 -1.38689 D7 -3.10505 -0.00005 0.00055 0.12583 0.12716 -2.97789 D8 0.05513 -0.00031 0.00077 0.11321 0.11476 0.16988 D9 -0.04887 0.00044 -0.00036 0.07088 0.07008 0.02121 D10 3.11131 0.00018 -0.00013 0.05826 0.05767 -3.11420 D11 3.08028 0.00074 -0.00075 -0.04765 -0.04812 3.03216 D12 0.02650 -0.00004 0.00017 0.00327 0.00171 0.02820 D13 0.01659 -0.00029 0.00017 -0.04684 -0.04641 -0.02982 D14 -3.11302 -0.00034 0.00024 -0.04679 -0.04696 3.12320 D15 3.13988 -0.00004 -0.00005 -0.03474 -0.03430 3.10558 D16 0.01027 -0.00009 0.00002 -0.03469 -0.03486 -0.02459 D17 0.03326 -0.00025 0.00016 -0.04652 -0.04706 -0.01381 D18 -3.10006 -0.00032 0.00021 -0.05802 -0.05901 3.12411 D19 -3.12032 -0.00019 0.00010 -0.04616 -0.04613 3.11674 D20 0.02955 -0.00026 0.00014 -0.05766 -0.05808 -0.02853 D21 -0.05781 0.00071 -0.00036 0.12883 0.12863 0.07082 D22 -3.12992 -0.00053 0.00011 -0.01605 -0.01913 3.13413 D23 3.07541 0.00078 -0.00041 0.14035 0.14076 -3.06701 D24 0.00330 -0.00046 0.00007 -0.00454 -0.00700 -0.00370 D25 0.02748 -0.00054 0.00019 -0.10353 -0.10247 -0.07499 D26 3.10009 0.00073 -0.00028 0.04483 0.03930 3.13939 D27 -0.80571 0.00061 -0.00024 0.09601 0.09545 -0.71026 D28 -2.92686 0.00032 -0.00015 0.03757 0.03662 -2.89023 D29 2.40104 -0.00054 0.00020 -0.04197 -0.04098 2.36006 D30 0.27990 -0.00083 0.00029 -0.10042 -0.09981 0.18009 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.389015 0.001800 NO RMS Displacement 0.103913 0.001200 NO Predicted change in Energy=-5.078701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097610 -0.049585 0.128983 2 6 0 -0.065585 0.113033 1.630231 3 6 0 1.219358 0.189305 2.297028 4 6 0 1.214716 0.136916 3.680581 5 6 0 -0.017137 0.050183 4.383051 6 6 0 -1.196619 0.034145 3.707971 7 6 0 -1.298457 0.016255 2.253606 8 7 0 -2.434192 -0.059907 4.373117 9 1 0 -2.448794 -0.701583 5.148466 10 1 0 -3.124936 -0.291613 3.684200 11 1 0 0.007803 -0.006578 5.474642 12 1 0 2.138363 0.170952 4.257596 13 1 0 2.130325 0.287728 1.741280 14 9 0 -1.104075 0.570911 -0.466296 15 9 0 1.031469 0.415082 -0.483795 16 9 0 -0.176070 -1.354911 -0.260412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510370 0.000000 3 C 2.547919 1.449660 0.000000 4 C 3.790887 2.417369 1.384552 0.000000 5 C 4.255998 2.753963 2.428944 1.420722 0.000000 6 C 3.744861 2.366952 2.802102 2.413679 1.359105 7 C 2.441391 1.384895 2.524128 2.892551 2.485451 8 N 4.844832 3.628172 4.209594 3.719258 2.419581 9 H 5.581073 4.326807 4.730721 4.034734 2.657812 10 H 4.675772 3.707041 4.585675 4.360760 3.203690 11 H 5.346871 3.846971 3.406386 2.167000 1.093350 12 H 4.700389 3.429838 2.165349 1.089600 2.162523 13 H 2.770735 2.205645 1.071636 2.149876 3.412766 14 F 1.323762 2.384018 3.630416 4.770926 4.996875 15 F 1.366101 2.400806 2.796293 4.177677 4.991885 16 F 1.364427 2.396163 3.297320 4.437483 4.853998 6 7 8 9 10 6 C 0.000000 7 C 1.458036 0.000000 8 N 1.408138 2.405831 0.000000 9 H 2.045547 3.196682 1.006541 0.000000 10 H 1.955784 2.340386 1.002707 1.664126 0.000000 11 H 2.138554 3.475904 2.679466 2.573770 3.619527 12 H 3.382736 3.981411 4.579836 4.753628 5.314608 13 H 3.873077 3.477458 5.280363 5.792752 5.632791 14 F 4.209654 2.782678 5.058366 5.912111 4.696216 15 F 4.762394 3.616764 5.985484 6.714278 5.928516 16 F 4.326553 3.075733 5.314672 5.903225 5.038489 11 12 13 14 15 11 H 0.000000 12 H 2.460082 0.000000 13 H 4.304614 2.519037 0.000000 14 F 6.071615 5.743564 3.926184 0.000000 15 F 6.060418 4.874998 2.484887 2.141293 0.000000 16 F 5.894290 5.300685 3.467635 2.147643 2.154281 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 1.701626 -0.203063 -0.004582 2 6 0 0.241918 0.167838 -0.118172 3 6 0 -0.128611 1.568426 -0.067430 4 6 0 -1.478988 1.859351 0.026527 5 6 0 -2.432763 0.806388 0.032323 6 6 0 -2.031793 -0.488190 -0.069937 7 6 0 -0.634786 -0.904145 -0.104864 8 7 0 -2.950315 -1.555448 -0.058462 9 1 0 -3.702550 -1.457632 0.603127 10 1 0 -2.426457 -2.396698 0.094152 11 1 0 -3.491745 1.062382 0.124188 12 1 0 -1.840426 2.885496 0.086687 13 1 0 0.611698 2.342236 -0.106971 14 9 0 2.055137 -1.256447 -0.724136 15 9 0 2.541002 0.802476 -0.392615 16 9 0 2.079645 -0.477949 1.277291 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1024212 0.7509279 0.6134100 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 602.7342088350 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= 2.84D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999786 -0.019036 0.004082 -0.007036 Ang= -2.37 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) = -624.224938490 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0033 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 0.011622398 -0.000661677 0.017568823 2 6 0.013031655 -0.002907396 0.002495089 3 6 -0.027311786 -0.002236665 0.001855642 4 6 -0.005998657 0.001602641 0.000373743 5 6 0.027544648 0.002115959 0.009298743 6 6 -0.018038661 -0.008914477 -0.039147014 7 6 0.005678741 0.003777736 0.022923043 8 7 0.000104063 0.008825271 0.011088650 9 1 -0.000051423 -0.003331748 0.004675674 10 1 -0.007913908 -0.003279823 -0.005960918 11 1 0.000086382 0.000851168 -0.001376477 12 1 -0.000847904 0.000296347 -0.003343893 13 1 0.007726285 -0.000654320 -0.004191062 14 9 -0.014774097 0.008334068 -0.009549888 15 9 0.010090733 0.003627274 -0.004462662 16 9 -0.000948466 -0.007444361 -0.002247493 ------------------------------------------------------------------- Cartesian Forces: Max 0.039147014 RMS 0.010983872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022386235 RMS 0.006288942 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 13 DE= 5.49D-03 DEPred=-5.08D-04 R=-1.08D+01 Trust test=-1.08D+01 RLast= 5.26D-01 DXMaxT set to 3.38D-01 ITU= -1 -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00432 0.01305 0.01645 0.01760 Eigenvalues --- 0.01765 0.01769 0.01820 0.01856 0.03105 Eigenvalues --- 0.04688 0.09784 0.12900 0.15242 0.15502 Eigenvalues --- 0.16020 0.16064 0.16841 0.21403 0.22141 Eigenvalues --- 0.23792 0.24954 0.25036 0.25125 0.28819 Eigenvalues --- 0.29069 0.29400 0.32602 0.33370 0.34572 Eigenvalues --- 0.34817 0.34836 0.34975 0.37254 0.37610 Eigenvalues --- 0.39239 0.40746 0.41643 0.42142 0.46043 Eigenvalues --- 0.49072 0.75720 RFO step: Lambda=-1.41126209D-04 EMin= 1.81556247D-05 Quartic linear search produced a step of -0.93719. Iteration 1 RMS(Cart)= 0.08367981 RMS(Int)= 0.00355587 Iteration 2 RMS(Cart)= 0.00443358 RMS(Int)= 0.00008005 Iteration 3 RMS(Cart)= 0.00001018 RMS(Int)= 0.00007966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85419 -0.00184 -0.01222 -0.00058 -0.01279 2.84139 R2 2.50155 0.01943 0.03091 0.00506 0.03597 2.53752 R3 2.58156 0.01158 0.02018 -0.00049 0.01969 2.60124 R4 2.57839 0.00782 0.02503 -0.00280 0.02223 2.60062 R5 2.73946 -0.02001 -0.06710 -0.00125 -0.06839 2.67107 R6 2.61707 0.00437 0.02024 -0.00017 0.02005 2.63713 R7 2.61642 -0.00782 0.00217 0.00026 0.00239 2.61882 R8 2.02510 0.00868 0.02411 -0.00084 0.02327 2.04837 R9 2.68478 -0.01029 -0.03937 -0.00098 -0.04034 2.64443 R10 2.05905 -0.00248 -0.00630 -0.00014 -0.00644 2.05261 R11 2.56834 0.02239 0.06421 -0.00018 0.06407 2.63240 R12 2.06613 -0.00142 -0.00600 -0.00004 -0.00604 2.06010 R13 2.75529 -0.01716 -0.08347 -0.00078 -0.08422 2.67107 R14 2.66100 0.01139 0.04199 0.00031 0.04230 2.70329 R15 1.90209 0.00573 0.01356 0.00051 0.01407 1.91616 R16 1.89484 0.01030 0.02121 0.00065 0.02186 1.91670 A1 1.99613 0.00202 0.01643 -0.00542 0.01103 2.00716 A2 1.97328 -0.00152 -0.00260 0.00362 0.00103 1.97431 A3 1.96914 -0.00031 0.00125 0.00121 0.00248 1.97162 A4 1.84133 0.00034 -0.00021 -0.00136 -0.00156 1.83977 A5 1.85082 -0.00107 -0.00971 -0.00093 -0.01063 1.84019 A6 1.81823 0.00046 -0.00783 0.00326 -0.00457 1.81367 A7 2.07333 -0.01006 -0.04740 0.00995 -0.03740 2.03593 A8 2.00535 0.01041 0.06628 -0.01127 0.05502 2.06037 A9 2.19655 -0.00023 -0.01431 0.00122 -0.01305 2.18350 A10 2.04280 0.00548 0.02300 -0.00151 0.02145 2.06425 A11 2.11739 -0.00230 0.00282 0.00112 0.00393 2.12132 A12 2.12298 -0.00318 -0.02594 0.00037 -0.02557 2.09741 A13 2.09359 -0.00006 -0.00753 0.00067 -0.00684 2.08675 A14 2.12370 -0.00245 -0.02371 -0.00063 -0.02436 2.09934 A15 2.06584 0.00251 0.03124 -0.00004 0.03118 2.09702 A16 2.10318 -0.00252 -0.01372 0.00062 -0.01301 2.09018 A17 2.06808 0.00110 0.01820 -0.00030 0.01785 2.08593 A18 2.11191 0.00142 -0.00450 -0.00031 -0.00487 2.10705 A19 2.16062 -0.00484 0.00042 -0.00097 -0.00059 2.16004 A20 2.12808 -0.00540 -0.05742 0.00067 -0.05698 2.07110 A21 1.99211 0.01042 0.05736 0.00084 0.05797 2.05008 A22 1.96704 0.00226 0.01290 0.00014 0.01315 1.98019 A23 2.00335 -0.00032 -0.02946 0.00007 -0.02939 1.97396 A24 1.87165 0.00205 0.00297 -0.00072 0.00226 1.87391 A25 1.95189 -0.00090 -0.02953 -0.00034 -0.02987 1.92203 D1 -2.53829 0.00040 -0.10037 0.16957 0.06916 -2.46913 D2 0.73055 -0.00061 -0.14467 0.17029 0.02565 0.75620 D3 -0.43032 0.00122 -0.08998 0.16642 0.07640 -0.35392 D4 2.83851 0.00021 -0.13429 0.16715 0.03290 2.87141 D5 1.62746 0.00053 -0.10103 0.17403 0.07296 1.70043 D6 -1.38689 -0.00049 -0.14533 0.17475 0.02946 -1.35743 D7 -2.97789 -0.00272 -0.11917 0.00053 -0.11892 -3.09681 D8 0.16988 -0.00203 -0.10755 0.00418 -0.10357 0.06631 D9 0.02121 -0.00087 -0.06568 -0.00116 -0.06678 -0.04557 D10 -3.11420 -0.00018 -0.05405 0.00249 -0.05143 3.11755 D11 3.03216 0.00065 0.04510 -0.00101 0.04373 3.07589 D12 0.02820 0.00029 -0.00160 -0.00087 -0.00240 0.02580 D13 -0.02982 0.00081 0.04349 0.00200 0.04546 0.01564 D14 3.12320 0.00089 0.04401 0.00255 0.04657 -3.11342 D15 3.10558 0.00013 0.03215 -0.00165 0.03044 3.13601 D16 -0.02459 0.00020 0.03267 -0.00111 0.03154 0.00695 D17 -0.01381 0.00029 0.04411 -0.00079 0.04337 0.02956 D18 3.12411 0.00061 0.05531 0.00065 0.05601 -3.10306 D19 3.11674 0.00019 0.04323 -0.00132 0.04190 -3.12455 D20 -0.02853 0.00051 0.05443 0.00012 0.05454 0.02601 D21 0.07082 -0.00151 -0.12055 -0.00151 -0.12200 -0.05118 D22 3.13413 0.00191 0.01793 0.00747 0.02538 -3.12368 D23 -3.06701 -0.00184 -0.13192 -0.00299 -0.13484 3.08133 D24 -0.00370 0.00158 0.00656 0.00599 0.01253 0.00883 D25 -0.07499 0.00130 0.09604 0.00226 0.09820 0.02321 D26 3.13939 -0.00130 -0.03683 -0.00609 -0.04291 3.09648 D27 -0.71026 -0.00058 -0.08946 -0.00097 -0.09045 -0.80071 D28 -2.89023 -0.00078 -0.03432 -0.00001 -0.03435 -2.92458 D29 2.36006 0.00197 0.03841 0.00713 0.04555 2.40561 D30 0.18009 0.00177 0.09354 0.00809 0.10166 0.28174 Item Value Threshold Converged? Maximum Force 0.022386 0.000450 NO RMS Force 0.006289 0.000300 NO Maximum Displacement 0.269875 0.001800 NO RMS Displacement 0.083241 0.001200 NO Predicted change in Energy=-1.022482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056810 -0.019878 0.124520 2 6 0 -0.082753 0.060682 1.625736 3 6 0 1.169101 0.124307 2.278963 4 6 0 1.186232 0.144853 3.664523 5 6 0 -0.020229 0.083571 4.370883 6 6 0 -1.222502 -0.033012 3.677040 7 6 0 -1.318519 -0.035804 2.266839 8 7 0 -2.443472 -0.071291 4.421459 9 1 0 -2.403894 -0.696608 5.218696 10 1 0 -3.177122 -0.363406 3.784919 11 1 0 -0.008363 0.136234 5.459701 12 1 0 2.128506 0.219817 4.199607 13 1 0 2.097432 0.176509 1.721807 14 9 0 -1.015777 0.684134 -0.498260 15 9 0 1.129632 0.417044 -0.419775 16 9 0 -0.182902 -1.306823 -0.346406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503600 0.000000 3 C 2.482997 1.413469 0.000000 4 C 3.755517 2.402927 1.385817 0.000000 5 C 4.247780 2.745954 2.406718 1.399374 0.000000 6 C 3.738906 2.348543 2.774732 2.415325 1.393008 7 C 2.486302 1.395507 2.492797 2.874010 2.475239 8 N 4.915535 3.661486 4.204668 3.714084 2.428713 9 H 5.649548 4.344024 4.699173 4.001564 2.647513 10 H 4.822124 3.796978 4.625519 4.394506 3.241777 11 H 5.337685 3.835431 3.391704 2.156339 1.090156 12 H 4.630269 3.397028 2.149058 1.086193 2.159852 13 H 2.688987 2.185373 1.083949 2.146027 3.392746 14 F 1.342798 2.402204 3.577718 4.740087 5.006031 15 F 1.376518 2.404368 2.714856 4.093749 4.937994 16 F 1.376190 2.401967 3.281557 4.479893 4.920617 6 7 8 9 10 6 C 0.000000 7 C 1.413469 0.000000 8 N 1.430521 2.430877 0.000000 9 H 2.052498 3.213745 1.013989 0.000000 10 H 1.985280 2.422043 1.014276 1.662715 0.000000 11 H 2.163483 3.455499 2.655329 2.547603 3.618781 12 H 3.400920 3.960166 4.586605 4.735085 5.353672 13 H 3.858601 3.465669 5.288604 5.766498 5.689364 14 F 4.241482 2.873280 5.178090 6.042922 4.910639 15 F 4.745417 3.662842 6.036811 6.746731 6.069323 16 F 4.346434 3.119963 5.419340 6.022917 5.188760 11 12 13 14 15 11 H 0.000000 12 H 2.482142 0.000000 13 H 4.290436 2.478373 0.000000 14 F 6.067321 5.672042 3.857259 0.000000 15 F 5.995175 4.730258 2.362386 2.163395 0.000000 16 F 5.985295 5.323483 3.417266 2.163481 2.167913 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 1.702121 -0.209084 -0.013280 2 6 0 0.238271 0.131020 -0.061096 3 6 0 -0.096128 1.503059 -0.001257 4 6 0 -1.437265 1.851871 0.011750 5 6 0 -2.411986 0.848156 -0.015111 6 6 0 -2.026186 -0.490356 -0.018859 7 6 0 -0.680054 -0.919743 -0.056932 8 7 0 -3.041373 -1.496970 -0.069004 9 1 0 -3.804827 -1.324480 0.575634 10 1 0 -2.598631 -2.384336 0.143875 11 1 0 -3.466342 1.123985 -0.041398 12 1 0 -1.731149 2.897377 0.030828 13 1 0 0.667118 2.272583 0.014069 14 9 0 2.075799 -1.222013 -0.811681 15 9 0 2.514051 0.847498 -0.358541 16 9 0 2.131350 -0.558359 1.246747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1298830 0.7401009 0.6087755 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 601.6514882988 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= 2.60D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999580 -0.028856 0.002430 -0.001292 Ang= -3.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.009355 -0.001496 0.005569 Ang= -1.26 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) = -624.230578985 A.U. after 14 cycles NFock= 14 Conv=0.64D-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 0.002504418 -0.004058645 0.001559758 2 6 0.004469665 -0.002773676 0.001050989 3 6 -0.002630950 0.001401786 0.000906624 4 6 -0.000538031 0.000039808 -0.000038140 5 6 0.002904427 -0.000567940 0.000432404 6 6 -0.002046215 0.004292204 -0.003326447 7 6 -0.000338155 -0.000925196 0.001203199 8 7 0.000130547 -0.000977781 0.000559083 9 1 0.000003139 -0.000355759 0.000558627 10 1 -0.000939899 -0.000032371 -0.000622775 11 1 0.000214591 -0.000468093 -0.000014530 12 1 -0.000261481 -0.000052273 0.000039668 13 1 0.000202235 -0.000218582 -0.000221365 14 9 -0.003294923 0.002765426 -0.001832104 15 9 0.000032017 0.000787074 -0.000662081 16 9 -0.000411384 0.001144017 0.000407090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004469665 RMS 0.001689606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004653147 RMS 0.000980372 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 Update second derivatives using D2CorX and points 14 13 15 DE= -1.48D-04 DEPred=-1.02D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 5.6830D-01 1.3153D+00 Trust test= 1.45D+00 RLast= 4.38D-01 DXMaxT set to 5.68D-01 ITU= 1 -1 -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00251 0.00461 0.01523 0.01744 Eigenvalues --- 0.01765 0.01769 0.01774 0.01869 0.02634 Eigenvalues --- 0.03182 0.09681 0.10684 0.15072 0.15359 Eigenvalues --- 0.16013 0.16059 0.16795 0.19046 0.22036 Eigenvalues --- 0.23296 0.24656 0.25011 0.25051 0.25996 Eigenvalues --- 0.28992 0.29350 0.32585 0.33374 0.34537 Eigenvalues --- 0.34822 0.34830 0.35048 0.37247 0.37439 Eigenvalues --- 0.39015 0.41046 0.41424 0.42162 0.46149 Eigenvalues --- 0.48711 0.69153 RFO step: Lambda=-1.95703145D-03 EMin= 2.10799527D-04 Quartic linear search produced a step of 0.49635. Iteration 1 RMS(Cart)= 0.09909331 RMS(Int)= 0.00708966 Iteration 2 RMS(Cart)= 0.01139902 RMS(Int)= 0.00328607 Iteration 3 RMS(Cart)= 0.00005437 RMS(Int)= 0.00328576 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00328576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84139 0.00047 0.00012 0.00245 0.00257 2.84396 R2 2.53752 0.00465 0.00148 0.03831 0.03980 2.57732 R3 2.60124 0.00054 -0.00091 0.00197 0.00106 2.60230 R4 2.60062 -0.00117 -0.00222 -0.03199 -0.03422 2.56641 R5 2.67107 -0.00187 0.00159 0.02036 0.02313 2.69420 R6 2.63713 0.00055 -0.00076 -0.02118 -0.02075 2.61638 R7 2.61882 -0.00052 0.00004 -0.01889 -0.01917 2.59965 R8 2.04837 0.00028 -0.00122 -0.01097 -0.01219 2.03618 R9 2.64443 -0.00111 0.00083 0.01692 0.01645 2.66088 R10 2.05261 -0.00021 0.00014 0.00028 0.00042 2.05303 R11 2.63240 0.00223 -0.00221 -0.03495 -0.03799 2.59442 R12 2.06010 -0.00003 0.00018 0.00365 0.00383 2.06393 R13 2.67107 -0.00193 0.00240 0.05135 0.05379 2.72486 R14 2.70329 0.00098 -0.00124 -0.02160 -0.02284 2.68045 R15 1.91616 0.00066 -0.00020 0.00042 0.00022 1.91638 R16 1.91670 0.00108 -0.00038 0.00224 0.00186 1.91856 A1 2.00716 -0.00114 -0.00323 -0.04789 -0.05134 1.95582 A2 1.97431 0.00102 0.00189 0.02147 0.02300 1.99731 A3 1.97162 0.00020 0.00057 0.00262 0.00261 1.97423 A4 1.83977 -0.00047 -0.00067 -0.00880 -0.00948 1.83029 A5 1.84019 0.00016 -0.00013 0.00632 0.00580 1.84599 A6 1.81367 0.00027 0.00188 0.03218 0.03345 1.84712 A7 2.03593 0.00278 0.00654 0.08218 0.07841 2.11434 A8 2.06037 -0.00284 -0.00779 -0.09211 -0.10781 1.95256 A9 2.18350 0.00012 0.00110 0.02887 0.02248 2.20598 A10 2.06425 0.00030 -0.00153 -0.02217 -0.02355 2.04070 A11 2.12132 -0.00024 0.00046 -0.00453 -0.00460 2.11672 A12 2.09741 -0.00005 0.00105 0.02754 0.02817 2.12558 A13 2.08675 0.00001 0.00060 0.00953 0.00786 2.09461 A14 2.09934 0.00017 0.00047 0.02288 0.02442 2.12377 A15 2.09702 -0.00018 -0.00106 -0.03224 -0.03222 2.06480 A16 2.09018 -0.00007 0.00081 0.01634 0.01429 2.10447 A17 2.08593 -0.00015 -0.00078 -0.02528 -0.02465 2.06128 A18 2.10705 0.00022 -0.00003 0.00901 0.01039 2.11744 A19 2.16004 -0.00059 -0.00051 -0.01074 -0.01662 2.14342 A20 2.07110 0.00030 0.00213 0.05595 0.05490 2.12600 A21 2.05008 0.00036 -0.00160 -0.03586 -0.04007 2.01001 A22 1.98019 0.00026 -0.00030 -0.01227 -0.01153 1.96866 A23 1.97396 0.00009 0.00102 0.02697 0.02783 2.00179 A24 1.87391 0.00032 -0.00045 -0.01023 -0.01086 1.86305 A25 1.92203 0.00001 0.00082 0.02907 0.02959 1.95162 D1 -2.46913 0.00049 0.08748 0.07281 0.15769 -2.31145 D2 0.75620 -0.00035 0.08936 -0.16267 -0.07041 0.68579 D3 -0.35392 -0.00021 0.08558 0.04075 0.12335 -0.23057 D4 2.87141 -0.00105 0.08745 -0.19473 -0.10475 2.76667 D5 1.70043 0.00100 0.08972 0.09936 0.18640 1.88683 D6 -1.35743 0.00016 0.09159 -0.13612 -0.04170 -1.39912 D7 -3.09681 -0.00030 0.00409 -0.10365 -0.10942 3.07696 D8 0.06631 -0.00061 0.00555 -0.14867 -0.15120 -0.08489 D9 -0.04557 0.00046 0.00164 0.14424 0.14755 0.10198 D10 3.11755 0.00015 0.00310 0.09922 0.10577 -3.05986 D11 3.07589 0.00095 -0.00218 0.19968 0.18453 -3.02277 D12 0.02580 -0.00009 -0.00035 -0.05968 -0.06054 -0.03474 D13 0.01564 -0.00029 -0.00047 -0.06648 -0.06890 -0.05326 D14 -3.11342 -0.00038 -0.00020 -0.08145 -0.08242 3.08735 D15 3.13601 0.00002 -0.00192 -0.02250 -0.02731 3.10870 D16 0.00695 -0.00008 -0.00164 -0.03747 -0.04083 -0.03388 D17 0.02956 -0.00025 -0.00184 -0.08323 -0.08470 -0.05514 D18 -3.10306 -0.00034 -0.00149 -0.09253 -0.09371 3.08642 D19 -3.12455 -0.00015 -0.00210 -0.06787 -0.07123 3.08741 D20 0.02601 -0.00024 -0.00175 -0.07717 -0.08024 -0.05422 D21 -0.05118 0.00069 0.00329 0.17624 0.18044 0.12926 D22 -3.12368 -0.00058 0.00310 0.01300 0.01375 -3.10993 D23 3.08133 0.00078 0.00294 0.18548 0.18956 -3.01230 D24 0.00883 -0.00049 0.00275 0.02223 0.02287 0.03171 D25 0.02321 -0.00050 -0.00212 -0.10222 -0.10560 -0.08239 D26 3.09648 0.00075 -0.00179 0.06256 0.05434 -3.13237 D27 -0.80071 0.00062 0.00248 0.09658 0.09991 -0.70080 D28 -2.92458 0.00032 0.00113 0.05013 0.05188 -2.87270 D29 2.40561 -0.00053 0.00227 -0.05707 -0.05542 2.35019 D30 0.28174 -0.00083 0.00092 -0.10352 -0.10345 0.17829 Item Value Threshold Converged? Maximum Force 0.004653 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.381625 0.001800 NO RMS Displacement 0.101761 0.001200 NO Predicted change in Energy=-1.220409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089449 -0.065501 0.146094 2 6 0 0.001738 -0.081144 1.648206 3 6 0 1.245138 0.128137 2.313645 4 6 0 1.215993 0.174095 3.688242 5 6 0 -0.012514 0.081987 4.370132 6 6 0 -1.193892 0.010981 3.674306 7 6 0 -1.248771 -0.130682 2.240398 8 7 0 -2.448199 -0.044337 4.334312 9 1 0 -2.465381 -0.628308 5.163222 10 1 0 -3.128507 -0.348026 3.644599 11 1 0 0.004892 0.068933 5.462100 12 1 0 2.124177 0.279933 4.275011 13 1 0 2.165449 0.225963 1.761861 14 9 0 -1.123344 0.706150 -0.296313 15 9 0 1.024379 0.439348 -0.487037 16 9 0 -0.293151 -1.297197 -0.388529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504959 0.000000 3 C 2.552821 1.425710 0.000000 4 C 3.782645 2.387741 1.375674 0.000000 5 C 4.227313 2.726847 2.411008 1.408079 0.000000 6 C 3.697828 2.354379 2.795352 2.415439 1.372906 7 C 2.394657 1.384528 2.508372 2.874753 2.471706 8 N 4.806800 3.635755 4.213500 3.727120 2.439222 9 H 5.579730 4.329134 4.739224 4.046224 2.673961 10 H 4.642762 3.722264 4.596405 4.375979 3.228114 11 H 5.318542 3.816846 3.384447 2.150440 1.092184 12 H 4.697597 3.396354 2.154694 1.086415 2.147947 13 H 2.789304 2.188350 1.077501 2.148279 3.401078 14 F 1.363858 2.380503 3.571510 4.651049 4.837275 15 F 1.377076 2.424040 2.826554 4.188082 4.979452 16 F 1.358084 2.390405 3.420475 4.589366 4.962435 6 7 8 9 10 6 C 0.000000 7 C 1.441934 0.000000 8 N 1.418434 2.414656 0.000000 9 H 2.059671 3.204790 1.014105 0.000000 10 H 1.967867 2.356359 1.015258 1.680628 0.000000 11 H 2.153288 3.462785 2.702294 2.584129 3.646279 12 H 3.382715 3.960433 4.584244 4.762128 5.327517 13 H 3.871542 3.465990 5.289264 5.808926 5.648020 14 F 4.031631 2.674120 4.874542 5.778267 4.545630 15 F 4.735082 3.595976 5.961389 6.726347 5.910739 16 F 4.362258 3.030713 5.340330 5.998995 5.020587 11 12 13 14 15 11 H 0.000000 12 H 2.438251 0.000000 13 H 4.287707 2.514068 0.000000 14 F 5.902396 5.623615 3.909324 0.000000 15 F 6.047213 4.889996 2.530833 2.172618 0.000000 16 F 6.015397 5.484470 3.604012 2.170512 2.182012 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 1.689904 -0.178935 0.014212 2 6 0 0.242067 0.225803 0.083892 3 6 0 -0.144881 1.596012 0.010087 4 6 0 -1.494445 1.862682 0.003517 5 6 0 -2.421753 0.803066 0.003087 6 6 0 -1.993296 -0.499934 -0.055962 7 6 0 -0.602740 -0.870079 0.036338 8 7 0 -2.905104 -1.585731 -0.096046 9 1 0 -3.712601 -1.483414 0.508841 10 1 0 -2.373349 -2.422468 0.122717 11 1 0 -3.484676 1.049585 0.050923 12 1 0 -1.874999 2.880257 -0.000523 13 1 0 0.589513 2.383918 -0.019527 14 9 0 1.893666 -1.203808 -0.862272 15 9 0 2.540906 0.819172 -0.405212 16 9 0 2.181283 -0.608635 1.205135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0701201 0.7622066 0.6190012 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 602.8305999269 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= 2.73D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999958 -0.004842 -0.005238 -0.005693 Ang= -1.05 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) = -624.223940350 A.U. after 14 cycles NFock= 14 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 -0.001707066 0.006790299 0.005474318 2 6 0.002172174 0.017177038 -0.006675925 3 6 -0.013540418 -0.005745464 -0.007276395 4 6 -0.001034327 -0.001258302 0.007145449 5 6 0.012699885 0.004233847 0.009360818 6 6 -0.010068643 -0.019000179 -0.025223276 7 6 -0.000278242 0.002037466 0.026001819 8 7 -0.002112108 0.004573603 0.004780393 9 1 0.000189565 0.000235594 -0.000645246 10 1 -0.000581420 -0.001167358 0.001572405 11 1 -0.001006240 0.002798409 -0.000435145 12 1 0.001086685 -0.000024284 -0.002111664 13 1 0.004749842 -0.000020413 -0.002005355 14 9 0.007410758 -0.003616135 -0.004632342 15 9 0.000574598 -0.003528662 0.000518238 16 9 0.001444957 -0.003485460 -0.005848092 ------------------------------------------------------------------- Cartesian Forces: Max 0.026001819 RMS 0.007954566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023878752 RMS 0.005606438 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 14 13 16 15 DE= 6.64D-03 DEPred=-1.22D-03 R=-5.44D+00 Trust test=-5.44D+00 RLast= 6.26D-01 DXMaxT set to 2.84D-01 ITU= -1 1 -1 -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00432 0.01435 0.01701 0.01747 Eigenvalues --- 0.01765 0.01771 0.01788 0.01853 0.03083 Eigenvalues --- 0.03558 0.10240 0.12007 0.15051 0.15455 Eigenvalues --- 0.15995 0.16060 0.16889 0.20198 0.21939 Eigenvalues --- 0.22790 0.24695 0.25030 0.25141 0.25672 Eigenvalues --- 0.28212 0.29171 0.31931 0.33431 0.33701 Eigenvalues --- 0.34811 0.34825 0.35015 0.35589 0.37253 Eigenvalues --- 0.37786 0.39209 0.40931 0.42309 0.43114 Eigenvalues --- 0.47395 0.58248 RFO step: Lambda=-4.90746596D-04 EMin= 2.27350504D-04 Quartic linear search produced a step of -0.88095. Iteration 1 RMS(Cart)= 0.11546390 RMS(Int)= 0.02131178 Iteration 2 RMS(Cart)= 0.03029887 RMS(Int)= 0.00121565 Iteration 3 RMS(Cart)= 0.00089492 RMS(Int)= 0.00094963 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00094963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84396 0.00397 -0.00226 -0.00111 -0.00337 2.84059 R2 2.57732 -0.00616 -0.03506 0.02207 -0.01299 2.56433 R3 2.60230 -0.00107 -0.00093 0.00145 0.00052 2.60282 R4 2.56641 0.00525 0.03014 -0.00673 0.02341 2.58982 R5 2.69420 -0.00847 -0.02038 -0.01399 -0.03468 2.65953 R6 2.61638 0.01094 0.01828 0.00317 0.02114 2.63751 R7 2.59965 0.00400 0.01689 -0.00036 0.01651 2.61615 R8 2.03618 0.00508 0.01074 0.00207 0.01281 2.04899 R9 2.66088 -0.00304 -0.01449 -0.00754 -0.02174 2.63914 R10 2.05303 -0.00023 -0.00037 -0.00139 -0.00175 2.05127 R11 2.59442 0.01286 0.03346 0.00905 0.04284 2.63726 R12 2.06393 -0.00048 -0.00338 -0.00066 -0.00404 2.05989 R13 2.72486 -0.01058 -0.04739 -0.01255 -0.05990 2.66496 R14 2.68045 0.00473 0.02012 0.00609 0.02621 2.70666 R15 1.91638 -0.00067 -0.00019 0.00341 0.00322 1.91960 R16 1.91856 -0.00033 -0.00163 0.00527 0.00364 1.92220 A1 1.95582 0.01290 0.04523 -0.01105 0.03424 1.99006 A2 1.99731 -0.00517 -0.02026 0.00763 -0.01242 1.98489 A3 1.97423 0.00456 -0.00230 0.00464 0.00263 1.97686 A4 1.83029 -0.00372 0.00835 -0.00635 0.00198 1.83227 A5 1.84599 -0.00527 -0.00511 -0.00204 -0.00702 1.83896 A6 1.84712 -0.00470 -0.02947 0.00656 -0.02253 1.82459 A7 2.11434 -0.01763 -0.06908 0.01848 -0.04811 2.06624 A8 1.95256 0.02388 0.09498 -0.02174 0.07592 2.02848 A9 2.20598 -0.00563 -0.01980 0.00013 -0.01804 2.18793 A10 2.04070 0.00554 0.02075 0.00034 0.02084 2.06154 A11 2.11672 -0.00206 0.00405 0.00089 0.00517 2.12189 A12 2.12558 -0.00347 -0.02481 -0.00132 -0.02588 2.09970 A13 2.09461 -0.00072 -0.00692 0.00055 -0.00610 2.08852 A14 2.12377 -0.00206 -0.02152 -0.00223 -0.02386 2.09991 A15 2.06480 0.00278 0.02838 0.00167 0.02994 2.09475 A16 2.10447 -0.00276 -0.01259 -0.00048 -0.01247 2.09200 A17 2.06128 0.00221 0.02172 -0.00004 0.02138 2.08266 A18 2.11744 0.00055 -0.00916 0.00052 -0.00893 2.10851 A19 2.14342 0.00046 0.01464 -0.00395 0.01138 2.15479 A20 2.12600 -0.00721 -0.04836 -0.00377 -0.05194 2.07406 A21 2.01001 0.00711 0.03530 0.00777 0.04328 2.05329 A22 1.96866 0.00361 0.01016 0.00284 0.01252 1.98118 A23 2.00179 -0.00101 -0.02451 -0.00178 -0.02631 1.97547 A24 1.86305 0.00211 0.00957 -0.00082 0.00873 1.87178 A25 1.95162 -0.00113 -0.02607 -0.00138 -0.02749 1.92413 D1 -2.31145 0.00064 -0.13892 0.26531 0.12698 -2.18446 D2 0.68579 0.00477 0.06203 0.24325 0.30459 0.99038 D3 -0.23057 0.00169 -0.10867 0.25419 0.14632 -0.08425 D4 2.76667 0.00582 0.09228 0.23214 0.32392 3.09059 D5 1.88683 -0.00503 -0.16421 0.27261 0.10894 1.99577 D6 -1.39912 -0.00090 0.03673 0.25055 0.28655 -1.11258 D7 3.07696 0.00420 0.09639 -0.02451 0.07518 -3.13104 D8 -0.08489 0.00440 0.13320 -0.02943 0.10655 0.02166 D9 0.10198 -0.00289 -0.12998 0.00250 -0.12801 -0.02602 D10 -3.05986 -0.00268 -0.09318 -0.00242 -0.09664 3.12669 D11 -3.02277 -0.00241 -0.16256 0.02009 -0.13814 3.12227 D12 -0.03474 0.00098 0.05333 -0.00169 0.05128 0.01654 D13 -0.05326 0.00160 0.06070 0.00091 0.06238 0.00913 D14 3.08735 0.00147 0.07261 -0.00328 0.06954 -3.12629 D15 3.10870 0.00138 0.02406 0.00583 0.03105 3.13975 D16 -0.03388 0.00125 0.03597 0.00164 0.03821 0.00433 D17 -0.05514 0.00138 0.07461 -0.00475 0.06967 0.01453 D18 3.08642 0.00128 0.08255 -0.00633 0.07582 -3.12095 D19 3.08741 0.00151 0.06275 -0.00070 0.06256 -3.13322 D20 -0.05422 0.00140 0.07068 -0.00228 0.06871 0.01448 D21 0.12926 -0.00381 -0.15896 0.00528 -0.15392 -0.02466 D22 -3.10993 0.00115 -0.01211 0.00632 -0.00596 -3.11589 D23 -3.01230 -0.00370 -0.16699 0.00692 -0.16016 3.11073 D24 0.03171 0.00126 -0.02015 0.00795 -0.01220 0.01950 D25 -0.08239 0.00256 0.09303 -0.00212 0.09157 0.00919 D26 -3.13237 -0.00138 -0.04787 -0.00255 -0.04984 3.10097 D27 -0.70080 -0.00184 -0.08802 -0.00133 -0.08973 -0.79053 D28 -2.87270 -0.00131 -0.04571 0.00230 -0.04382 -2.91652 D29 2.35019 0.00249 0.04882 -0.00093 0.04830 2.39849 D30 0.17829 0.00302 0.09114 0.00270 0.09422 0.27250 Item Value Threshold Converged? Maximum Force 0.023879 0.000450 NO RMS Force 0.005606 0.000300 NO Maximum Displacement 0.535941 0.001800 NO RMS Displacement 0.138122 0.001200 NO Predicted change in Energy=-5.664969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059109 -0.034361 0.129632 2 6 0 -0.052378 0.026977 1.631538 3 6 0 1.184213 0.159799 2.290222 4 6 0 1.185070 0.202915 3.673959 5 6 0 -0.022030 0.103759 4.369296 6 6 0 -1.217472 -0.055378 3.666997 7 6 0 -1.292839 -0.095935 2.259362 8 7 0 -2.445856 -0.122684 4.400506 9 1 0 -2.394546 -0.732260 5.211463 10 1 0 -3.163017 -0.451005 3.758207 11 1 0 -0.017056 0.157835 5.457991 12 1 0 2.117217 0.318918 4.217949 13 1 0 2.115178 0.237566 1.739844 14 9 0 -0.859339 0.891042 -0.457451 15 9 0 1.181200 0.155741 -0.438344 16 9 0 -0.480677 -1.242596 -0.360920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503173 0.000000 3 C 2.500339 1.407360 0.000000 4 C 3.763846 2.394518 1.384409 0.000000 5 C 4.242076 2.739003 2.404311 1.396573 0.000000 6 C 3.722258 2.346768 2.776671 2.416397 1.395575 7 C 2.462039 1.395713 2.490409 2.868873 2.471165 8 N 4.893335 3.663102 4.208384 3.717191 2.434581 9 H 5.636163 4.344888 4.704990 4.006510 2.652735 10 H 4.793161 3.798323 4.628873 4.397792 3.247613 11 H 5.331990 3.828853 3.387892 2.151723 1.090049 12 H 4.644947 3.388494 2.147545 1.085486 2.155360 13 H 2.719237 2.180454 1.084278 2.146416 3.391103 14 F 1.356984 2.400348 3.501503 4.660652 4.961692 15 F 1.377353 2.413029 2.728571 4.112576 4.956195 16 F 1.370472 2.401072 3.430324 4.598311 4.939431 6 7 8 9 10 6 C 0.000000 7 C 1.410235 0.000000 8 N 1.432303 2.432007 0.000000 9 H 2.056464 3.214586 1.015808 0.000000 10 H 1.987457 2.422844 1.017184 1.667814 0.000000 11 H 2.166592 3.453006 2.663839 2.550589 3.627261 12 H 3.400559 3.954320 4.588025 4.737937 5.355839 13 H 3.860867 3.463482 5.292630 5.773241 5.692738 14 F 4.246769 2.922862 5.210032 6.093321 4.987965 15 F 4.759415 3.669037 6.053720 6.744985 6.070535 16 F 4.263387 2.973267 5.271367 5.913949 4.978832 11 12 13 14 15 11 H 0.000000 12 H 2.473615 0.000000 13 H 4.286886 2.479440 0.000000 14 F 6.019925 5.571945 3.755381 0.000000 15 F 6.016859 4.752244 2.371396 2.169062 0.000000 16 F 6.002989 5.491213 3.652746 2.169128 2.173287 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 1.699014 -0.195589 -0.005086 2 6 0 0.240074 0.165965 -0.022446 3 6 0 -0.112104 1.528162 0.010017 4 6 0 -1.457500 1.854489 0.006691 5 6 0 -2.415140 0.838235 -0.017193 6 6 0 -2.010948 -0.497523 -0.019932 7 6 0 -0.659690 -0.900994 -0.028596 8 7 0 -3.010678 -1.521629 -0.076850 9 1 0 -3.787176 -1.358220 0.557354 10 1 0 -2.553258 -2.402315 0.146359 11 1 0 -3.472670 1.101574 -0.039308 12 1 0 -1.769139 2.894229 0.016749 13 1 0 0.640183 2.308831 0.026751 14 9 0 2.083094 -0.991847 -1.034582 15 9 0 2.540529 0.893213 -0.063946 16 9 0 2.077995 -0.862385 1.130673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1115581 0.7445636 0.6104758 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 601.5847780986 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= 2.37D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999136 -0.041489 0.001979 -0.001593 Ang= -4.76 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999316 -0.035843 0.007837 0.004686 Ang= -4.24 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) = -624.230935121 A.U. after 14 cycles NFock= 14 Conv=0.76D-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 -0.000202667 -0.003299012 -0.001230943 2 6 0.000392433 -0.001201859 -0.001748426 3 6 -0.000066593 0.001017759 -0.001513729 4 6 0.000614835 -0.000303791 0.001571960 5 6 0.000356538 -0.000145897 0.001163419 6 6 -0.000994821 0.001636887 -0.001493739 7 6 -0.001407467 -0.000118855 0.002376625 8 7 -0.000363842 -0.001608238 -0.000222092 9 1 -0.000059676 0.000438470 -0.000842498 10 1 0.000808329 0.000462843 0.001063697 11 1 -0.000069915 0.000066091 0.000138319 12 1 0.000241869 -0.000073918 0.000171902 13 1 0.000101483 -0.000129055 -0.000151765 14 9 0.000466805 0.000042664 -0.000398854 15 9 -0.001272648 -0.000053877 0.000718125 16 9 0.001455338 0.003269789 0.000397999 ------------------------------------------------------------------- Cartesian Forces: Max 0.003299012 RMS 0.001115643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003473110 RMS 0.000794175 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 17 DE= -3.56D-04 DEPred=-5.66D-04 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 4.7788D-01 1.9366D+00 Trust test= 6.29D-01 RLast= 6.46D-01 DXMaxT set to 4.78D-01 ITU= 1 -1 1 -1 -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00431 0.01253 0.01624 0.01697 Eigenvalues --- 0.01756 0.01765 0.01772 0.01832 0.02621 Eigenvalues --- 0.03182 0.09858 0.11888 0.15051 0.15330 Eigenvalues --- 0.15997 0.16059 0.16800 0.20255 0.22024 Eigenvalues --- 0.23167 0.24175 0.24987 0.25419 0.26823 Eigenvalues --- 0.28469 0.29101 0.32166 0.33384 0.33846 Eigenvalues --- 0.34638 0.34833 0.34922 0.35646 0.37253 Eigenvalues --- 0.37904 0.39299 0.41367 0.42852 0.43107 Eigenvalues --- 0.48732 0.59056 RFO step: Lambda=-1.91501180D-04 EMin= 4.45992569D-04 Quartic linear search produced a step of -0.07278. Iteration 1 RMS(Cart)= 0.01764981 RMS(Int)= 0.00025677 Iteration 2 RMS(Cart)= 0.00026776 RMS(Int)= 0.00003418 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84059 0.00051 0.00006 0.00193 0.00199 2.84257 R2 2.56433 -0.00007 -0.00195 0.00491 0.00296 2.56729 R3 2.60282 -0.00145 -0.00011 -0.00316 -0.00327 2.59955 R4 2.58982 -0.00347 0.00079 -0.01090 -0.01012 2.57970 R5 2.65953 0.00062 0.00084 0.00053 0.00137 2.66089 R6 2.63751 0.00203 -0.00003 0.00426 0.00424 2.64175 R7 2.61615 0.00193 0.00019 0.00295 0.00314 2.61929 R8 2.04899 0.00015 -0.00005 0.00057 0.00053 2.04952 R9 2.63914 0.00043 0.00039 0.00126 0.00164 2.64079 R10 2.05127 0.00029 0.00010 0.00053 0.00063 2.05190 R11 2.63726 0.00112 -0.00035 0.00191 0.00156 2.63882 R12 2.05989 0.00014 0.00001 0.00043 0.00044 2.06034 R13 2.66496 -0.00036 0.00044 0.00027 0.00073 2.66569 R14 2.70666 -0.00030 -0.00025 -0.00010 -0.00034 2.70632 R15 1.91960 -0.00094 -0.00025 -0.00163 -0.00188 1.91772 R16 1.92220 -0.00139 -0.00040 -0.00222 -0.00262 1.91958 A1 1.99006 0.00060 0.00124 -0.00051 0.00071 1.99077 A2 1.98489 -0.00090 -0.00077 -0.00487 -0.00564 1.97925 A3 1.97686 0.00168 -0.00038 0.00740 0.00701 1.98387 A4 1.83227 -0.00040 0.00055 -0.00413 -0.00359 1.82868 A5 1.83896 -0.00063 0.00009 0.00235 0.00241 1.84138 A6 1.82459 -0.00055 -0.00079 -0.00050 -0.00127 1.82332 A7 2.06624 -0.00157 -0.00221 -0.00118 -0.00344 2.06280 A8 2.02848 0.00234 0.00232 0.00392 0.00619 2.03467 A9 2.18793 -0.00076 -0.00032 -0.00192 -0.00228 2.18565 A10 2.06154 0.00048 0.00020 0.00203 0.00219 2.06373 A11 2.12189 -0.00033 -0.00004 -0.00248 -0.00255 2.11934 A12 2.09970 -0.00015 -0.00017 0.00060 0.00041 2.10011 A13 2.08852 -0.00030 -0.00013 -0.00080 -0.00093 2.08759 A14 2.09991 0.00018 -0.00004 0.00178 0.00174 2.10164 A15 2.09475 0.00012 0.00017 -0.00098 -0.00081 2.09394 A16 2.09200 -0.00020 -0.00013 -0.00045 -0.00057 2.09143 A17 2.08266 0.00017 0.00024 -0.00039 -0.00016 2.08250 A18 2.10851 0.00004 -0.00011 0.00086 0.00074 2.10925 A19 2.15479 0.00065 0.00038 0.00129 0.00162 2.15641 A20 2.07406 -0.00071 -0.00022 -0.00040 -0.00071 2.07335 A21 2.05329 0.00009 -0.00023 0.00021 -0.00012 2.05317 A22 1.98118 0.00014 -0.00007 0.00025 0.00022 1.98140 A23 1.97547 -0.00014 -0.00011 -0.00077 -0.00088 1.97459 A24 1.87178 0.00040 0.00015 0.00093 0.00109 1.87287 A25 1.92413 -0.00016 -0.00015 -0.00008 -0.00023 1.92390 D1 -2.18446 0.00071 -0.02072 0.00491 -0.01577 -2.20023 D2 0.99038 0.00039 -0.01704 -0.02031 -0.03738 0.95299 D3 -0.08425 -0.00006 -0.01963 -0.00477 -0.02436 -0.10861 D4 3.09059 -0.00037 -0.01595 -0.03000 -0.04597 3.04462 D5 1.99577 -0.00021 -0.02150 -0.00352 -0.02501 1.97076 D6 -1.11258 -0.00052 -0.01782 -0.02875 -0.04662 -1.15919 D7 -3.13104 -0.00010 0.00249 -0.01125 -0.00865 -3.13970 D8 0.02166 -0.00033 0.00325 -0.02649 -0.02314 -0.00148 D9 -0.02602 0.00031 -0.00142 0.01663 0.01518 -0.01084 D10 3.12669 0.00007 -0.00066 0.00138 0.00069 3.12737 D11 3.12227 0.00022 -0.00338 0.02013 0.01687 3.13914 D12 0.01654 -0.00010 0.00067 -0.00712 -0.00644 0.01011 D13 0.00913 -0.00026 0.00047 -0.01245 -0.01196 -0.00284 D14 -3.12629 -0.00022 0.00094 -0.01269 -0.01176 -3.13805 D15 3.13975 -0.00003 -0.00027 0.00257 0.00234 -3.14109 D16 0.00433 0.00001 0.00019 0.00233 0.00254 0.00688 D17 0.01453 0.00005 0.00109 0.00027 0.00135 0.01589 D18 -3.12095 -0.00000 0.00130 -0.00304 -0.00175 -3.12270 D19 -3.13322 0.00001 0.00063 0.00052 0.00116 -3.13205 D20 0.01448 -0.00004 0.00084 -0.00279 -0.00194 0.01254 D21 -0.02466 0.00016 -0.00193 0.00973 0.00779 -0.01687 D22 -3.11589 -0.00043 -0.00057 -0.01676 -0.01733 -3.13322 D23 3.11073 0.00021 -0.00214 0.01309 0.01094 3.12167 D24 0.01950 -0.00038 -0.00078 -0.01340 -0.01418 0.00532 D25 0.00919 -0.00013 0.00102 -0.00627 -0.00524 0.00395 D26 3.10097 0.00042 -0.00033 0.01990 0.01960 3.12057 D27 -0.79053 0.00021 -0.00074 -0.00175 -0.00250 -0.79303 D28 -2.91652 0.00022 -0.00059 -0.00181 -0.00241 -2.91893 D29 2.39849 -0.00036 0.00052 -0.02672 -0.02619 2.37231 D30 0.27250 -0.00035 0.00067 -0.02679 -0.02610 0.24641 Item Value Threshold Converged? Maximum Force 0.003473 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.080220 0.001800 NO RMS Displacement 0.017621 0.001200 NO Predicted change in Energy=-1.006017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059334 -0.037914 0.127090 2 6 0 -0.056229 0.014173 1.630409 3 6 0 1.180842 0.152342 2.288636 4 6 0 1.185206 0.198154 3.673941 5 6 0 -0.022528 0.110647 4.371487 6 6 0 -1.220386 -0.041156 3.670038 7 6 0 -1.298322 -0.094622 2.262588 8 7 0 -2.446129 -0.118060 4.406662 9 1 0 -2.391586 -0.738517 5.207849 10 1 0 -3.165429 -0.436591 3.764017 11 1 0 -0.015287 0.165047 5.460388 12 1 0 2.118874 0.307296 4.217406 13 1 0 2.111416 0.218785 1.735572 14 9 0 -0.880739 0.872990 -0.457036 15 9 0 1.176417 0.195769 -0.430271 16 9 0 -0.438227 -1.248013 -0.378526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504225 0.000000 3 C 2.499303 1.408083 0.000000 4 C 3.766266 2.398131 1.386069 0.000000 5 C 4.247156 2.742982 2.405848 1.397443 0.000000 6 C 3.728342 2.349129 2.776978 2.417469 1.396402 7 C 2.469546 1.397956 2.491570 2.871506 2.473306 8 N 4.900812 3.665608 4.208808 3.717991 2.434622 9 H 5.634213 4.338030 4.698688 4.002957 2.651983 10 H 4.799376 3.797709 4.627490 4.397617 3.247509 11 H 5.337341 3.833168 3.389822 2.152597 1.090284 12 H 4.646983 3.392573 2.150365 1.085819 2.155926 13 H 2.713902 2.179819 1.084557 2.148387 3.393149 14 F 1.358549 2.403084 3.508299 4.667816 4.963096 15 F 1.375622 2.408069 2.719257 4.104222 4.949908 16 F 1.365118 2.403094 3.419961 4.598851 4.957962 6 7 8 9 10 6 C 0.000000 7 C 1.410620 0.000000 8 N 1.432122 2.432091 0.000000 9 H 2.054966 3.206928 1.014811 0.000000 10 H 1.987057 2.420191 1.015799 1.665726 0.000000 11 H 2.167980 3.455363 2.664484 2.554799 3.628090 12 H 3.401719 3.957282 4.588681 4.734865 5.355632 13 H 3.861429 3.464431 5.293336 5.766295 5.691151 14 F 4.240726 2.916676 5.204631 6.080340 4.975148 15 F 4.755347 3.668807 6.051218 6.737353 6.069889 16 F 4.296411 3.007584 5.310979 5.939931 5.025605 11 12 13 14 15 11 H 0.000000 12 H 2.473840 0.000000 13 H 4.289523 2.483424 0.000000 14 F 6.022134 5.582840 3.766763 0.000000 15 F 6.010072 4.743582 2.359158 2.165926 0.000000 16 F 6.022337 5.484555 3.622373 2.168095 2.166624 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 1.700946 -0.198475 -0.001071 2 6 0 0.239978 0.159566 -0.009548 3 6 0 -0.110862 1.523058 0.012775 4 6 0 -1.456786 1.854187 0.007305 5 6 0 -2.417322 0.839651 -0.023306 6 6 0 -2.015272 -0.497609 -0.028862 7 6 0 -0.665013 -0.905816 -0.024793 8 7 0 -3.018027 -1.519219 -0.070937 9 1 0 -3.783533 -1.353370 0.574305 10 1 0 -2.561048 -2.400296 0.145214 11 1 0 -3.474398 1.105767 -0.045435 12 1 0 -1.766965 2.894674 0.020659 13 1 0 0.644409 2.301035 0.036891 14 9 0 2.075745 -1.020348 -1.015815 15 9 0 2.531569 0.892797 -0.108439 16 9 0 2.105320 -0.823633 1.143135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1153642 0.7425948 0.6094120 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 601.4732145372 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= 2.38D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 0.005152 -0.001031 -0.000135 Ang= 0.60 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) = -624.231001722 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.000548479 0.000037817 -0.000156234 2 6 -0.000975628 0.001221318 -0.000354257 3 6 -0.000011069 -0.000499828 -0.000705644 4 6 -0.000293306 -0.000040969 0.000669088 5 6 0.000560151 0.000182250 0.000361576 6 6 -0.000305978 -0.001085060 -0.001560009 7 6 0.000103405 -0.000029380 0.001379836 8 7 0.000026606 0.000157952 0.000154693 9 1 0.000002755 0.000123691 -0.000239383 10 1 0.000191618 -0.000007696 0.000281435 11 1 -0.000173528 0.000186813 -0.000074623 12 1 0.000088105 0.000041303 -0.000141135 13 1 0.000013362 0.000069979 0.000184263 14 9 0.000237113 -0.000779278 0.000309792 15 9 0.000448135 0.000014994 -0.000108641 16 9 -0.000460219 0.000406093 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560009 RMS 0.000500061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920685 RMS 0.000288341 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 Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 DE= -6.66D-05 DEPred=-1.01D-04 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.0370D-01 3.2096D-01 Trust test= 6.62D-01 RLast= 1.07D-01 DXMaxT set to 4.78D-01 ITU= 1 1 -1 1 -1 -1 0 1 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00037 0.00428 0.01329 0.01671 0.01733 Eigenvalues --- 0.01763 0.01770 0.01784 0.01877 0.03139 Eigenvalues --- 0.03469 0.10297 0.11761 0.15175 0.15321 Eigenvalues --- 0.16005 0.16047 0.16684 0.19997 0.22022 Eigenvalues --- 0.23137 0.24538 0.24977 0.25442 0.27688 Eigenvalues --- 0.28669 0.29083 0.32026 0.32707 0.33892 Eigenvalues --- 0.34722 0.34833 0.34910 0.35759 0.37253 Eigenvalues --- 0.37969 0.39239 0.40112 0.42088 0.43003 Eigenvalues --- 0.47586 0.58933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-9.38036484D-05. DidBck=T Rises=F RFO-DIIS coefs: -1.24636 2.24636 Iteration 1 RMS(Cart)= 0.06994939 RMS(Int)= 0.00417654 Iteration 2 RMS(Cart)= 0.00443722 RMS(Int)= 0.00006870 Iteration 3 RMS(Cart)= 0.00001508 RMS(Int)= 0.00006795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84257 -0.00003 -0.00446 0.00515 0.00068 2.84326 R2 2.56729 -0.00080 -0.00664 0.01206 0.00542 2.57271 R3 2.59955 0.00045 0.00735 -0.00893 -0.00158 2.59797 R4 2.57970 -0.00023 0.02272 -0.03213 -0.00941 2.57029 R5 2.66089 -0.00001 -0.00307 0.00292 -0.00014 2.66075 R6 2.64175 0.00019 -0.00952 0.01200 0.00247 2.64422 R7 2.61929 0.00034 -0.00705 0.01027 0.00325 2.62254 R8 2.04952 -0.00008 -0.00118 0.00021 -0.00097 2.04855 R9 2.64079 -0.00038 -0.00369 0.00285 -0.00083 2.63996 R10 2.05190 0.00001 -0.00141 0.00174 0.00033 2.05223 R11 2.63882 0.00033 -0.00351 0.00488 0.00137 2.64018 R12 2.06034 -0.00007 -0.00100 0.00106 0.00006 2.06040 R13 2.66569 -0.00091 -0.00164 -0.00099 -0.00265 2.66304 R14 2.70632 -0.00010 0.00077 -0.00080 -0.00004 2.70628 R15 1.91772 -0.00026 0.00423 -0.00535 -0.00112 1.91660 R16 1.91958 -0.00031 0.00588 -0.00751 -0.00163 1.91795 A1 1.99077 -0.00003 -0.00160 -0.00439 -0.00593 1.98483 A2 1.97925 0.00002 0.01266 -0.01104 0.00161 1.98086 A3 1.98387 0.00007 -0.01575 0.02031 0.00457 1.98844 A4 1.82868 0.00019 0.00807 -0.00984 -0.00174 1.82694 A5 1.84138 -0.00045 -0.00542 0.00322 -0.00215 1.83923 A6 1.82332 0.00020 0.00285 0.00087 0.00369 1.82701 A7 2.06280 -0.00073 0.00772 -0.00144 0.00645 2.06925 A8 2.03467 0.00092 -0.01391 0.00812 -0.00562 2.02905 A9 2.18565 -0.00020 0.00513 -0.00602 -0.00077 2.18488 A10 2.06373 0.00010 -0.00492 0.00498 0.00013 2.06386 A11 2.11934 0.00013 0.00573 -0.00506 0.00074 2.12008 A12 2.10011 -0.00022 -0.00092 -0.00002 -0.00087 2.09924 A13 2.08759 -0.00011 0.00209 -0.00250 -0.00041 2.08718 A14 2.10164 -0.00011 -0.00390 0.00355 -0.00035 2.10129 A15 2.09394 0.00023 0.00182 -0.00107 0.00075 2.09469 A16 2.09143 -0.00013 0.00127 -0.00153 -0.00027 2.09116 A17 2.08250 0.00022 0.00037 0.00055 0.00093 2.08342 A18 2.10925 -0.00010 -0.00167 0.00099 -0.00066 2.10859 A19 2.15641 0.00031 -0.00363 0.00459 0.00110 2.15751 A20 2.07335 -0.00065 0.00160 -0.00440 -0.00258 2.07076 A21 2.05317 0.00034 0.00028 0.00094 0.00144 2.05461 A22 1.98140 0.00003 -0.00048 0.00078 0.00021 1.98160 A23 1.97459 -0.00010 0.00198 -0.00388 -0.00190 1.97269 A24 1.87287 0.00011 -0.00245 0.00228 -0.00017 1.87269 A25 1.92390 -0.00008 0.00052 -0.00254 -0.00203 1.92187 D1 -2.20023 -0.00031 0.03543 0.12348 0.15886 -2.04138 D2 0.95299 -0.00002 0.08398 0.06475 0.14876 1.10175 D3 -0.10861 -0.00006 0.05472 0.09866 0.15331 0.04470 D4 3.04462 0.00023 0.10326 0.03993 0.14321 -3.09536 D5 1.97076 0.00027 0.05617 0.10664 0.16280 2.13357 D6 -1.15919 0.00056 0.10472 0.04791 0.15271 -1.00649 D7 -3.13970 0.00010 0.01944 -0.02800 -0.00871 3.13478 D8 -0.00148 0.00022 0.05199 -0.06061 -0.00876 -0.01025 D9 -0.01084 -0.00021 -0.03410 0.03640 0.00234 -0.00850 D10 3.12737 -0.00009 -0.00155 0.00379 0.00229 3.12966 D11 3.13914 -0.00023 -0.03790 0.04549 0.00741 -3.13663 D12 0.01011 0.00009 0.01446 -0.01792 -0.00349 0.00662 D13 -0.00284 0.00012 0.02687 -0.02813 -0.00127 -0.00410 D14 -3.13805 0.00015 0.02643 -0.02629 0.00015 -3.13790 D15 -3.14109 -0.00000 -0.00526 0.00412 -0.00121 3.14088 D16 0.00688 0.00003 -0.00571 0.00595 0.00020 0.00708 D17 0.01589 0.00007 -0.00304 0.00472 0.00170 0.01759 D18 -3.12270 0.00010 0.00393 -0.00091 0.00305 -3.11965 D19 -3.13205 0.00004 -0.00261 0.00291 0.00029 -3.13176 D20 0.01254 0.00007 0.00436 -0.00272 0.00163 0.01418 D21 -0.01687 -0.00021 -0.01750 0.01429 -0.00320 -0.02007 D22 -3.13322 0.00006 0.03893 -0.04040 -0.00145 -3.13467 D23 3.12167 -0.00024 -0.02457 0.02001 -0.00456 3.11711 D24 0.00532 0.00004 0.03186 -0.03468 -0.00281 0.00251 D25 0.00395 0.00012 0.01176 -0.00787 0.00387 0.00783 D26 3.12057 -0.00016 -0.04402 0.04615 0.00209 3.12266 D27 -0.79303 -0.00013 0.00562 -0.01446 -0.00880 -0.80183 D28 -2.91893 -0.00005 0.00542 -0.01039 -0.00494 -2.92387 D29 2.37231 0.00012 0.05883 -0.06596 -0.00716 2.36515 D30 0.24641 0.00020 0.05863 -0.06189 -0.00330 0.24311 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.321459 0.001800 NO RMS Displacement 0.070098 0.001200 NO Predicted change in Energy=-5.329938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060005 -0.045646 0.126516 2 6 0 -0.050788 0.006616 1.630166 3 6 0 1.181590 0.173607 2.290355 4 6 0 1.181701 0.229208 3.677027 5 6 0 -0.025837 0.124381 4.371639 6 6 0 -1.218875 -0.056397 3.667409 7 6 0 -1.293107 -0.119522 2.261563 8 7 0 -2.443223 -0.152114 4.404108 9 1 0 -2.377330 -0.771756 5.204324 10 1 0 -3.156071 -0.484793 3.762808 11 1 0 -0.024064 0.189194 5.460026 12 1 0 2.112057 0.360606 4.221594 13 1 0 2.112056 0.254447 1.740035 14 9 0 -0.753936 0.972423 -0.452666 15 9 0 1.194160 0.025661 -0.432070 16 9 0 -0.599768 -1.185582 -0.382583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504586 0.000000 3 C 2.504362 1.408010 0.000000 4 C 3.771407 2.399629 1.387786 0.000000 5 C 4.248664 2.744114 2.406667 1.397005 0.000000 6 C 3.725724 2.349203 2.776943 2.417525 1.397126 7 C 2.466663 1.399261 2.492164 2.872252 2.473435 8 N 4.897843 3.666564 4.208719 3.716736 2.433364 9 H 5.628620 4.335119 4.695832 4.000158 2.650650 10 H 4.795945 3.799003 4.627840 4.396979 3.246557 11 H 5.338799 3.834302 3.391262 2.152801 1.090317 12 H 4.653231 3.393922 2.151841 1.085993 2.156132 13 H 2.722379 2.179767 1.084045 2.148985 3.393058 14 F 1.361417 2.401123 3.450875 4.620977 4.952093 15 F 1.374784 2.408958 2.726471 4.114155 4.957193 16 F 1.360141 2.402889 3.487869 4.653569 4.964678 6 7 8 9 10 6 C 0.000000 7 C 1.409219 0.000000 8 N 1.432102 2.431939 0.000000 9 H 2.053257 3.203246 1.014220 0.000000 10 H 1.986291 2.420287 1.014935 1.663356 0.000000 11 H 2.168263 3.454843 2.661538 2.554735 3.625504 12 H 3.402369 3.958205 4.587676 4.733138 5.355217 13 H 3.860893 3.465109 5.292745 5.762723 5.691330 14 F 4.271962 2.974910 5.263699 6.138330 5.065960 15 F 4.757646 3.669228 6.053989 6.720145 6.064822 16 F 4.249799 2.934061 5.232475 5.877457 4.920371 11 12 13 14 15 11 H 0.000000 12 H 2.475097 0.000000 13 H 4.290175 2.483829 0.000000 14 F 6.008835 5.516969 3.679312 0.000000 15 F 6.018938 4.755136 2.369160 2.166070 0.000000 16 F 6.029720 5.562656 3.732718 2.164639 2.165118 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 1.701650 -0.195867 0.001929 2 6 0 0.241181 0.165802 -0.000619 3 6 0 -0.115006 1.527890 0.017811 4 6 0 -1.463806 1.854346 0.007017 5 6 0 -2.419680 0.836110 -0.026462 6 6 0 -2.011519 -0.500065 -0.027442 7 6 0 -0.661270 -0.903381 -0.019597 8 7 0 -3.012237 -1.523587 -0.070824 9 1 0 -3.775056 -1.360328 0.577324 10 1 0 -2.553771 -2.403188 0.144128 11 1 0 -3.477959 1.096845 -0.055687 12 1 0 -1.777614 2.893963 0.017121 13 1 0 0.636218 2.309030 0.043061 14 9 0 2.103543 -0.859392 -1.116853 15 9 0 2.536050 0.894018 0.079119 16 9 0 2.072022 -0.987985 1.043734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1140595 0.7431329 0.6094644 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 601.5206767098 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= 2.37D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999694 -0.024689 0.001697 -0.000529 Ang= -2.84 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) = -624.231005642 A.U. after 14 cycles NFock= 14 Conv=0.24D-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 0.000571341 -0.000412522 0.000561936 2 6 -0.001664991 0.000156226 0.000181203 3 6 -0.000504266 -0.000451538 -0.000078750 4 6 -0.000299835 0.000249648 -0.000418099 5 6 0.000441701 0.000035191 0.000072217 6 6 0.000104604 -0.000616193 -0.000686750 7 6 0.000633566 0.000229773 0.000726497 8 7 0.000179529 0.000524367 0.000282764 9 1 0.000003387 -0.000116313 0.000257407 10 1 -0.000336999 -0.000188144 -0.000246479 11 1 -0.000106534 0.000028214 -0.000120521 12 1 -0.000022293 0.000011590 -0.000223531 13 1 0.000328839 -0.000062458 -0.000105336 14 9 -0.000339946 0.000443159 -0.000163891 15 9 0.001067177 0.000259948 -0.000121603 16 9 -0.000055282 -0.000090948 0.000082938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664991 RMS 0.000431430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002138832 RMS 0.000430971 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= -3.92D-06 DEPred=-5.33D-05 R= 7.36D-02 Trust test= 7.36D-02 RLast= 3.77D-01 DXMaxT set to 2.39D-01 ITU= -1 1 1 -1 1 -1 -1 0 1 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00100 0.00427 0.01353 0.01597 0.01751 Eigenvalues --- 0.01764 0.01770 0.01804 0.01897 0.03138 Eigenvalues --- 0.03515 0.10182 0.11440 0.14337 0.15314 Eigenvalues --- 0.15965 0.16023 0.16389 0.19072 0.21974 Eigenvalues --- 0.22566 0.24050 0.25112 0.25201 0.25485 Eigenvalues --- 0.29020 0.29150 0.29907 0.32597 0.33799 Eigenvalues --- 0.34808 0.34831 0.34975 0.35544 0.37254 Eigenvalues --- 0.37788 0.39396 0.41571 0.41898 0.43111 Eigenvalues --- 0.47616 0.59565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-8.85767989D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56402 0.50190 -0.06592 Iteration 1 RMS(Cart)= 0.03187574 RMS(Int)= 0.00084373 Iteration 2 RMS(Cart)= 0.00090787 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84326 -0.00037 -0.00017 -0.00124 -0.00140 2.84185 R2 2.57271 0.00057 -0.00217 0.00027 -0.00190 2.57081 R3 2.59797 0.00104 0.00048 0.00215 0.00263 2.60059 R4 2.57029 0.00007 0.00343 -0.00059 0.00284 2.57314 R5 2.66075 -0.00064 0.00015 -0.00184 -0.00170 2.65906 R6 2.64422 -0.00031 -0.00080 0.00057 -0.00022 2.64400 R7 2.62254 -0.00079 -0.00121 0.00044 -0.00077 2.62177 R8 2.04855 0.00033 0.00046 0.00065 0.00111 2.04966 R9 2.63996 -0.00037 0.00047 -0.00180 -0.00133 2.63862 R10 2.05223 -0.00013 -0.00010 -0.00018 -0.00028 2.05195 R11 2.64018 0.00007 -0.00049 0.00227 0.00178 2.64196 R12 2.06040 -0.00012 0.00000 -0.00035 -0.00035 2.06005 R13 2.66304 -0.00030 0.00120 -0.00391 -0.00271 2.66033 R14 2.70628 0.00027 -0.00001 0.00085 0.00084 2.70712 R15 1.91660 0.00027 0.00036 -0.00008 0.00029 1.91688 R16 1.91795 0.00045 0.00054 0.00005 0.00059 1.91854 A1 1.98483 -0.00004 0.00263 -0.00104 0.00159 1.98642 A2 1.98086 -0.00054 -0.00107 -0.00058 -0.00165 1.97921 A3 1.98844 -0.00002 -0.00153 0.00032 -0.00120 1.98724 A4 1.82694 0.00021 0.00052 0.00128 0.00181 1.82875 A5 1.83923 0.00011 0.00110 -0.00181 -0.00072 1.83851 A6 1.82701 0.00037 -0.00169 0.00204 0.00035 1.82736 A7 2.06925 -0.00214 -0.00304 -0.00608 -0.00913 2.06013 A8 2.02905 0.00201 0.00286 0.00666 0.00951 2.03857 A9 2.18488 0.00013 0.00019 -0.00057 -0.00039 2.18448 A10 2.06386 0.00016 0.00009 0.00105 0.00114 2.06499 A11 2.12008 -0.00001 -0.00049 0.00071 0.00022 2.12030 A12 2.09924 -0.00015 0.00040 -0.00175 -0.00135 2.09789 A13 2.08718 0.00001 0.00012 -0.00064 -0.00053 2.08666 A14 2.10129 -0.00019 0.00027 -0.00144 -0.00117 2.10012 A15 2.09469 0.00018 -0.00038 0.00207 0.00170 2.09638 A16 2.09116 -0.00008 0.00008 -0.00087 -0.00079 2.09037 A17 2.08342 0.00015 -0.00041 0.00172 0.00130 2.08473 A18 2.10859 -0.00006 0.00034 -0.00086 -0.00052 2.10807 A19 2.15751 -0.00004 -0.00037 0.00112 0.00074 2.15825 A20 2.07076 -0.00028 0.00108 -0.00374 -0.00267 2.06809 A21 2.05461 0.00031 -0.00064 0.00247 0.00182 2.05643 A22 1.98160 -0.00017 -0.00008 -0.00019 -0.00026 1.98134 A23 1.97269 0.00005 0.00077 -0.00121 -0.00044 1.97225 A24 1.87269 0.00006 0.00015 0.00093 0.00108 1.87378 A25 1.92187 -0.00003 0.00087 -0.00126 -0.00039 1.92149 D1 -2.04138 -0.00001 -0.07030 -0.00125 -0.07154 -2.11292 D2 1.10175 0.00001 -0.06732 -0.00138 -0.06870 1.03306 D3 0.04470 -0.00017 -0.06844 -0.00076 -0.06920 -0.02450 D4 -3.09536 -0.00015 -0.06547 -0.00089 -0.06636 3.12147 D5 2.13357 -0.00010 -0.07263 0.00175 -0.07088 2.06269 D6 -1.00649 -0.00008 -0.06965 0.00161 -0.06804 -1.07453 D7 3.13478 -0.00014 0.00323 -0.00650 -0.00327 3.13151 D8 -0.01025 -0.00005 0.00230 -0.00233 -0.00003 -0.01028 D9 -0.00850 -0.00016 -0.00002 -0.00634 -0.00637 -0.01487 D10 3.12966 -0.00007 -0.00095 -0.00218 -0.00313 3.12653 D11 -3.13663 0.00003 -0.00212 0.00228 0.00016 -3.13647 D12 0.00662 0.00006 0.00110 0.00214 0.00324 0.00986 D13 -0.00410 0.00013 -0.00024 0.00430 0.00406 -0.00004 D14 -3.13790 0.00010 -0.00084 0.00477 0.00393 -3.13397 D15 3.14088 0.00004 0.00068 0.00018 0.00087 -3.14144 D16 0.00708 0.00001 0.00008 0.00065 0.00073 0.00781 D17 0.01759 -0.00002 -0.00065 0.00140 0.00075 0.01834 D18 -3.11965 0.00001 -0.00144 0.00366 0.00222 -3.11743 D19 -3.13176 0.00001 -0.00005 0.00092 0.00087 -3.13089 D20 0.01418 0.00005 -0.00084 0.00318 0.00234 0.01652 D21 -0.02007 -0.00008 0.00191 -0.00595 -0.00404 -0.02411 D22 -3.13467 0.00014 -0.00051 0.00080 0.00029 -3.13438 D23 3.11711 -0.00012 0.00271 -0.00823 -0.00552 3.11159 D24 0.00251 0.00010 0.00029 -0.00149 -0.00119 0.00131 D25 0.00783 0.00006 -0.00203 0.00407 0.00204 0.00987 D26 3.12266 -0.00016 0.00038 -0.00271 -0.00233 3.12033 D27 -0.80183 -0.00004 0.00367 -0.00309 0.00058 -0.80126 D28 -2.92387 -0.00008 0.00199 -0.00140 0.00059 -2.92328 D29 2.36515 0.00017 0.00139 0.00327 0.00467 2.36981 D30 0.24311 0.00013 -0.00028 0.00496 0.00468 0.24779 Item Value Threshold Converged? Maximum Force 0.002139 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.152949 0.001800 NO RMS Displacement 0.031912 0.001200 NO Predicted change in Energy=-4.531360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056064 -0.040852 0.126196 2 6 0 -0.057455 0.006147 1.629304 3 6 0 1.176925 0.158410 2.287399 4 6 0 1.181083 0.214725 3.673629 5 6 0 -0.025208 0.119998 4.370436 6 6 0 -1.221266 -0.052514 3.667392 7 6 0 -1.299255 -0.111892 2.263023 8 7 0 -2.443868 -0.137367 4.409171 9 1 0 -2.379224 -0.756019 5.210445 10 1 0 -3.162638 -0.465977 3.771902 11 1 0 -0.022306 0.187232 5.458489 12 1 0 2.114401 0.338781 4.214544 13 1 0 2.107905 0.230806 1.735619 14 9 0 -0.807078 0.933554 -0.454522 15 9 0 1.196660 0.106598 -0.424072 16 9 0 -0.524051 -1.211298 -0.388705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503843 0.000000 3 C 2.496150 1.407113 0.000000 4 C 3.765652 2.399322 1.387379 0.000000 5 C 4.247399 2.743685 2.405335 1.396298 0.000000 6 C 3.727989 2.347701 2.774921 2.417175 1.398066 7 C 2.473176 1.399142 2.491008 2.872031 2.473491 8 N 4.904569 3.666501 4.207082 3.715543 2.432624 9 H 5.635434 4.335444 4.693247 3.997490 2.648474 10 H 4.808608 3.802077 4.628759 4.397832 3.247319 11 H 5.337276 3.833626 3.390398 2.152818 1.090132 12 H 4.644312 3.392797 2.150647 1.085846 2.156407 13 H 2.710499 2.179578 1.084633 2.148288 3.391859 14 F 1.360413 2.400906 3.472067 4.638010 4.955140 15 F 1.376173 2.408162 2.712038 4.099157 4.947772 16 F 1.361646 2.402550 3.454121 4.630722 4.966953 6 7 8 9 10 6 C 0.000000 7 C 1.407786 0.000000 8 N 1.432548 2.432436 0.000000 9 H 2.053484 3.204455 1.014371 0.000000 10 H 1.987662 2.423694 1.015247 1.663510 0.000000 11 H 2.168643 3.454139 2.659022 2.550747 3.623940 12 H 3.402817 3.957851 4.587201 4.731075 5.356371 13 H 3.859456 3.464727 5.291699 5.760431 5.693030 14 F 4.258410 2.953006 5.242277 6.117038 5.036866 15 F 4.755182 3.673936 6.055840 6.728954 6.077624 16 F 4.275607 2.973432 5.278129 5.916031 4.982800 11 12 13 14 15 11 H 0.000000 12 H 2.477072 0.000000 13 H 4.289460 2.481285 0.000000 14 F 6.011370 5.539764 3.713179 0.000000 15 F 6.008070 4.734228 2.347351 2.167890 0.000000 16 F 6.033019 5.527575 3.676902 2.164446 2.167705 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 1.701926 -0.197798 0.000800 2 6 0 0.240502 0.156856 -0.001024 3 6 0 -0.109407 1.519598 0.020506 4 6 0 -1.455917 1.853573 0.006633 5 6 0 -2.416449 0.840739 -0.027954 6 6 0 -2.013851 -0.498104 -0.025999 7 6 0 -0.667041 -0.907874 -0.018774 8 7 0 -3.021927 -1.514935 -0.071054 9 1 0 -3.785626 -1.344845 0.574533 10 1 0 -2.571212 -2.398179 0.146803 11 1 0 -3.473411 1.105461 -0.061732 12 1 0 -1.762601 2.895173 0.015351 13 1 0 0.645517 2.297923 0.047485 14 9 0 2.090095 -0.932956 -1.076043 15 9 0 2.530915 0.900643 -0.006773 16 9 0 2.092573 -0.918013 1.088350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1182291 0.7423707 0.6092811 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 601.5511319469 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= 2.36D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999940 0.010929 -0.000931 0.000716 Ang= 1.26 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) = -624.231041283 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 -0.000047374 0.000153652 0.000031713 2 6 -0.000555570 0.000569758 0.000267378 3 6 0.000500185 -0.000146609 0.000253442 4 6 -0.000052577 -0.000002660 -0.000167501 5 6 -0.000182623 0.000027475 -0.000186741 6 6 0.000392951 -0.000267842 0.000538456 7 6 0.000334553 -0.000045860 -0.000541732 8 7 -0.000008668 0.000204354 0.000020032 9 1 -0.000003415 -0.000081452 0.000154819 10 1 -0.000127687 -0.000068953 -0.000131946 11 1 -0.000064273 0.000019085 -0.000034355 12 1 -0.000001306 -0.000002359 -0.000024274 13 1 -0.000128218 -0.000003983 0.000168797 14 9 0.000181412 0.000045359 -0.000039452 15 9 -0.000277031 -0.000077705 -0.000180324 16 9 0.000039641 -0.000322261 -0.000128311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569758 RMS 0.000229455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413577 RMS 0.000153288 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 18 19 20 DE= -3.56D-05 DEPred=-4.53D-05 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 4.0185D-01 5.1219D-01 Trust test= 7.87D-01 RLast= 1.71D-01 DXMaxT set to 4.02D-01 ITU= 1 -1 1 1 -1 1 -1 -1 0 1 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00107 0.00433 0.01459 0.01643 0.01758 Eigenvalues --- 0.01766 0.01779 0.01820 0.01953 0.03140 Eigenvalues --- 0.03521 0.10241 0.12263 0.14676 0.15311 Eigenvalues --- 0.15967 0.16046 0.16720 0.20571 0.22004 Eigenvalues --- 0.22469 0.24124 0.24787 0.25392 0.26119 Eigenvalues --- 0.29053 0.29878 0.30480 0.33594 0.34567 Eigenvalues --- 0.34829 0.34923 0.35419 0.36464 0.37254 Eigenvalues --- 0.38125 0.39416 0.41602 0.42523 0.43299 Eigenvalues --- 0.47749 0.59722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-1.01087724D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.78248 0.07639 -0.01132 0.15245 Iteration 1 RMS(Cart)= 0.00288617 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84185 0.00032 -0.00009 0.00103 0.00094 2.84279 R2 2.57081 -0.00005 -0.00080 -0.00009 -0.00089 2.56992 R3 2.60059 -0.00019 0.00015 -0.00085 -0.00070 2.59989 R4 2.57314 0.00031 0.00225 -0.00141 0.00084 2.57398 R5 2.65906 0.00039 0.00018 0.00130 0.00148 2.66054 R6 2.64400 -0.00038 -0.00095 -0.00005 -0.00099 2.64300 R7 2.62177 -0.00015 -0.00077 0.00041 -0.00036 2.62140 R8 2.04966 -0.00020 -0.00019 -0.00044 -0.00063 2.04903 R9 2.63862 0.00002 0.00016 0.00022 0.00038 2.63900 R10 2.05195 -0.00001 -0.00008 0.00011 0.00003 2.05198 R11 2.64196 -0.00034 -0.00082 -0.00047 -0.00129 2.64067 R12 2.06005 -0.00003 -0.00000 -0.00005 -0.00005 2.06000 R13 2.66033 0.00031 0.00085 0.00047 0.00132 2.66165 R14 2.70712 0.00014 -0.00013 0.00009 -0.00003 2.70709 R15 1.91688 0.00017 0.00038 -0.00008 0.00030 1.91718 R16 1.91854 0.00020 0.00050 -0.00026 0.00024 1.91878 A1 1.98642 0.00006 0.00038 0.00035 0.00074 1.98716 A2 1.97921 0.00041 0.00099 -0.00008 0.00092 1.98012 A3 1.98724 -0.00007 -0.00145 0.00106 -0.00039 1.98685 A4 1.82875 -0.00028 0.00040 -0.00127 -0.00087 1.82788 A5 1.83851 0.00009 0.00009 0.00085 0.00094 1.83945 A6 1.82736 -0.00027 -0.00040 -0.00112 -0.00152 1.82584 A7 2.06013 0.00037 0.00160 -0.00095 0.00065 2.06078 A8 2.03857 -0.00031 -0.00222 0.00160 -0.00062 2.03795 A9 2.18448 -0.00006 0.00054 -0.00066 -0.00012 2.18437 A10 2.06499 -0.00007 -0.00060 0.00024 -0.00036 2.06463 A11 2.12030 0.00012 0.00024 0.00033 0.00057 2.12087 A12 2.09789 -0.00005 0.00035 -0.00057 -0.00021 2.09768 A13 2.08666 0.00007 0.00031 -0.00006 0.00025 2.08691 A14 2.10012 -0.00005 0.00004 -0.00018 -0.00014 2.09998 A15 2.09638 -0.00001 -0.00035 0.00024 -0.00011 2.09628 A16 2.09037 0.00004 0.00030 -0.00015 0.00015 2.09052 A17 2.08473 0.00005 -0.00039 0.00066 0.00027 2.08500 A18 2.10807 -0.00008 0.00009 -0.00051 -0.00041 2.10766 A19 2.15825 -0.00005 -0.00056 0.00045 -0.00011 2.15814 A20 2.06809 0.00009 0.00105 -0.00037 0.00070 2.06879 A21 2.05643 -0.00004 -0.00058 -0.00004 -0.00061 2.05582 A22 1.98134 0.00008 -0.00000 0.00014 0.00013 1.98147 A23 1.97225 0.00005 0.00050 0.00007 0.00057 1.97282 A24 1.87378 -0.00003 -0.00038 0.00051 0.00013 1.87391 A25 1.92149 0.00000 0.00041 -0.00007 0.00033 1.92182 D1 -2.11292 -0.00002 -0.00445 -0.00124 -0.00569 -2.11861 D2 1.03306 0.00015 -0.00035 0.00401 0.00366 1.03672 D3 -0.02450 -0.00004 -0.00287 -0.00272 -0.00560 -0.03010 D4 3.12147 0.00013 0.00123 0.00252 0.00375 3.12522 D5 2.06269 -0.00013 -0.00375 -0.00347 -0.00722 2.05546 D6 -1.07453 0.00003 0.00035 0.00177 0.00213 -1.07239 D7 3.13151 0.00010 0.00326 0.00320 0.00644 3.13795 D8 -0.01028 0.00012 0.00477 0.00250 0.00726 -0.00302 D9 -0.01487 -0.00008 -0.00126 -0.00252 -0.00377 -0.01864 D10 3.12653 -0.00006 0.00025 -0.00322 -0.00296 3.12358 D11 -3.13647 -0.00014 -0.00365 -0.00369 -0.00735 3.13936 D12 0.00986 0.00004 0.00077 0.00197 0.00274 0.01259 D13 -0.00004 0.00005 0.00112 0.00094 0.00205 0.00202 D14 -3.13397 0.00003 0.00092 0.00019 0.00111 -3.13287 D15 -3.14144 0.00003 -0.00037 0.00163 0.00125 -3.14019 D16 0.00781 0.00002 -0.00058 0.00088 0.00030 0.00811 D17 0.01834 0.00002 -0.00061 0.00091 0.00030 0.01864 D18 -3.11743 0.00001 -0.00065 0.00042 -0.00022 -3.11766 D19 -3.13089 0.00003 -0.00041 0.00165 0.00125 -3.12965 D20 0.01652 0.00002 -0.00044 0.00117 0.00072 0.01724 D21 -0.02411 -0.00006 0.00014 -0.00145 -0.00131 -0.02542 D22 -3.13438 0.00003 0.00278 -0.00309 -0.00031 -3.13469 D23 3.11159 -0.00005 0.00018 -0.00096 -0.00078 3.11081 D24 0.00131 0.00004 0.00282 -0.00259 0.00022 0.00154 D25 0.00987 0.00003 -0.00019 0.00005 -0.00015 0.00972 D26 3.12033 -0.00005 -0.00278 0.00167 -0.00112 3.11922 D27 -0.80126 -0.00002 0.00150 0.00023 0.00173 -0.79952 D28 -2.92328 -0.00004 0.00094 -0.00007 0.00087 -2.92242 D29 2.36981 0.00006 0.00399 -0.00132 0.00267 2.37248 D30 0.24779 0.00005 0.00343 -0.00162 0.00180 0.24959 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.012268 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-4.994717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056872 -0.040275 0.125806 2 6 0 -0.057968 0.012640 1.629215 3 6 0 1.177514 0.160649 2.287886 4 6 0 1.181383 0.214400 3.674026 5 6 0 -0.025113 0.118990 4.370788 6 6 0 -1.220750 -0.051933 3.667998 7 6 0 -1.299036 -0.107605 2.262794 8 7 0 -2.443726 -0.137990 4.408987 9 1 0 -2.379651 -0.756899 5.210308 10 1 0 -3.162221 -0.466119 3.770962 11 1 0 -0.022426 0.184000 5.458952 12 1 0 2.114822 0.336130 4.215293 13 1 0 2.108600 0.232444 1.736860 14 9 0 -0.807597 0.931078 -0.459283 15 9 0 1.194909 0.104882 -0.426288 16 9 0 -0.523310 -1.214060 -0.384055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504341 0.000000 3 C 2.497733 1.407896 0.000000 4 C 3.766697 2.399573 1.387187 0.000000 5 C 4.248088 2.743832 2.405520 1.396500 0.000000 6 C 3.728522 2.347949 2.775170 2.416860 1.397382 7 C 2.472696 1.398617 2.491162 2.871888 2.473431 8 N 4.904311 3.666287 4.207331 3.715610 2.432526 9 H 5.635691 4.336661 4.694237 3.998068 2.648740 10 H 4.807463 3.801668 4.628785 4.397659 3.247090 11 H 5.337971 3.833734 3.390584 2.153147 1.090108 12 H 4.645626 3.393150 2.150404 1.085862 2.156537 13 H 2.712774 2.180349 1.084300 2.147713 3.391635 14 F 1.359942 2.401520 3.475797 4.642619 4.959975 15 F 1.375803 2.409004 2.714802 4.101799 4.949807 16 F 1.362091 2.403038 3.452810 4.627580 4.963240 6 7 8 9 10 6 C 0.000000 7 C 1.408483 0.000000 8 N 1.432530 2.432567 0.000000 9 H 2.053959 3.205799 1.014529 0.000000 10 H 1.987828 2.423750 1.015372 1.663937 0.000000 11 H 2.167755 3.454011 2.658721 2.550220 3.623573 12 H 3.402377 3.957724 4.587229 4.731285 5.356139 13 H 3.859371 3.464711 5.291613 5.760906 5.692726 14 F 4.262798 2.954671 5.245939 6.120856 5.038987 15 F 4.756382 3.673700 6.056281 6.729885 6.076803 16 F 4.272715 2.971835 5.274389 5.912013 4.978698 11 12 13 14 15 11 H 0.000000 12 H 2.477430 0.000000 13 H 4.289241 2.480609 0.000000 14 F 6.016654 5.544922 3.716899 0.000000 15 F 6.010342 4.737509 2.351661 2.166499 0.000000 16 F 6.028780 5.524204 3.676629 2.165200 2.166487 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 1.702055 -0.197759 0.000214 2 6 0 0.240262 0.157408 -0.007469 3 6 0 -0.110500 1.520667 0.018283 4 6 0 -1.457126 1.853468 0.006880 5 6 0 -2.417251 0.839944 -0.026943 6 6 0 -2.014258 -0.498067 -0.026355 7 6 0 -0.666541 -0.907299 -0.022824 8 7 0 -3.021242 -1.516008 -0.070172 9 1 0 -3.785188 -1.346727 0.575583 10 1 0 -2.569369 -2.398896 0.147316 11 1 0 -3.474479 1.103770 -0.058566 12 1 0 -1.764545 2.894847 0.017815 13 1 0 0.643400 2.299501 0.045807 14 9 0 2.094836 -0.934006 -1.073615 15 9 0 2.532152 0.899392 -0.005379 16 9 0 2.088459 -0.915454 1.091497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1182333 0.7421010 0.6091454 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 601.5111409127 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= 2.37D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000273 0.000246 -0.000113 Ang= 0.04 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) = -624.231045842 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 0.000152917 0.000003379 0.000076122 2 6 -0.000008869 -0.000125822 0.000157473 3 6 -0.000088539 0.000024378 0.000089817 4 6 -0.000035812 -0.000012988 -0.000122155 5 6 0.000081175 0.000035751 -0.000002899 6 6 -0.000040213 -0.000098448 -0.000011552 7 6 0.000119805 0.000072910 -0.000105122 8 7 -0.000002720 0.000080467 0.000035762 9 1 0.000006290 -0.000014822 0.000029262 10 1 -0.000046570 -0.000028255 -0.000057352 11 1 -0.000002367 -0.000003193 -0.000006703 12 1 -0.000011429 0.000005738 -0.000022566 13 1 0.000035848 0.000011000 -0.000017757 14 9 -0.000190531 0.000109700 -0.000039023 15 9 0.000180537 0.000041774 -0.000016175 16 9 -0.000149521 -0.000101568 0.000012866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190531 RMS 0.000077419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200033 RMS 0.000059399 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 18 19 20 21 DE= -4.56D-06 DEPred=-4.99D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 6.7583D-01 5.7912D-02 Trust test= 9.13D-01 RLast= 1.93D-02 DXMaxT set to 4.02D-01 ITU= 1 1 -1 1 1 -1 1 -1 -1 0 1 1 1 0 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00109 0.00432 0.01580 0.01655 0.01759 Eigenvalues --- 0.01770 0.01789 0.01815 0.02043 0.03104 Eigenvalues --- 0.03332 0.10409 0.12842 0.14648 0.15314 Eigenvalues --- 0.15999 0.16050 0.16678 0.20571 0.22045 Eigenvalues --- 0.23228 0.24774 0.24917 0.25455 0.26961 Eigenvalues --- 0.29224 0.30169 0.30501 0.33621 0.34334 Eigenvalues --- 0.34829 0.34897 0.35342 0.36812 0.37255 Eigenvalues --- 0.38038 0.39484 0.41491 0.42471 0.42871 Eigenvalues --- 0.48259 0.60344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-1.09083740D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62558 0.31474 0.03040 -0.04109 0.07038 Iteration 1 RMS(Cart)= 0.00128354 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84279 -0.00004 -0.00043 0.00031 -0.00011 2.84268 R2 2.56992 0.00020 0.00008 0.00038 0.00046 2.57038 R3 2.59989 0.00018 0.00038 -0.00010 0.00028 2.60017 R4 2.57398 0.00013 0.00050 -0.00022 0.00028 2.57426 R5 2.66054 -0.00010 -0.00054 0.00020 -0.00035 2.66019 R6 2.64300 -0.00014 0.00001 -0.00023 -0.00022 2.64278 R7 2.62140 -0.00014 -0.00013 -0.00009 -0.00023 2.62118 R8 2.04903 0.00004 0.00016 -0.00005 0.00011 2.04914 R9 2.63900 -0.00002 -0.00015 0.00006 -0.00010 2.63891 R10 2.05198 -0.00002 -0.00005 -0.00000 -0.00005 2.05193 R11 2.64067 0.00005 0.00023 -0.00006 0.00017 2.64084 R12 2.06000 -0.00001 0.00001 -0.00002 -0.00001 2.05999 R13 2.66165 -0.00002 -0.00031 0.00018 -0.00012 2.66152 R14 2.70709 0.00004 -0.00001 0.00011 0.00010 2.70719 R15 1.91718 0.00003 0.00004 0.00005 0.00008 1.91727 R16 1.91878 0.00008 0.00011 0.00007 0.00018 1.91895 A1 1.98716 -0.00007 -0.00025 -0.00000 -0.00025 1.98692 A2 1.98012 -0.00003 0.00011 0.00008 0.00018 1.98031 A3 1.98685 -0.00010 -0.00041 0.00018 -0.00023 1.98662 A4 1.82788 0.00010 0.00052 -0.00031 0.00021 1.82809 A5 1.83945 0.00000 -0.00042 0.00010 -0.00031 1.83914 A6 1.82584 0.00013 0.00053 -0.00008 0.00045 1.82628 A7 2.06078 0.00004 0.00035 -0.00005 0.00031 2.06109 A8 2.03795 -0.00011 -0.00061 0.00010 -0.00049 2.03746 A9 2.18437 0.00007 0.00025 -0.00005 0.00021 2.18457 A10 2.06463 -0.00002 -0.00009 -0.00003 -0.00012 2.06451 A11 2.12087 0.00001 -0.00007 0.00014 0.00007 2.12094 A12 2.09768 0.00001 0.00016 -0.00011 0.00005 2.09773 A13 2.08691 0.00002 0.00001 0.00008 0.00009 2.08700 A14 2.09998 -0.00002 0.00001 -0.00012 -0.00011 2.09988 A15 2.09628 0.00000 -0.00003 0.00004 0.00001 2.09629 A16 2.09052 -0.00001 0.00004 -0.00003 0.00001 2.09053 A17 2.08500 0.00001 -0.00020 0.00018 -0.00002 2.08498 A18 2.10766 0.00000 0.00015 -0.00015 0.00001 2.10766 A19 2.15814 -0.00006 -0.00015 -0.00007 -0.00022 2.15792 A20 2.06879 0.00006 0.00002 0.00012 0.00014 2.06893 A21 2.05582 0.00001 0.00009 -0.00005 0.00004 2.05586 A22 1.98147 0.00001 -0.00006 0.00011 0.00005 1.98152 A23 1.97282 0.00000 -0.00007 0.00010 0.00003 1.97285 A24 1.87391 -0.00002 -0.00019 0.00008 -0.00011 1.87380 A25 1.92182 0.00001 -0.00003 0.00007 0.00004 1.92186 D1 -2.11861 -0.00005 0.00286 0.00030 0.00316 -2.11545 D2 1.03672 -0.00008 0.00100 0.00011 0.00112 1.03783 D3 -0.03010 0.00001 0.00345 -0.00006 0.00339 -0.02671 D4 3.12522 -0.00003 0.00160 -0.00025 0.00135 3.12657 D5 2.05546 0.00009 0.00393 0.00003 0.00395 2.05941 D6 -1.07239 0.00005 0.00207 -0.00017 0.00191 -1.07049 D7 3.13795 -0.00003 -0.00135 0.00017 -0.00119 3.13676 D8 -0.00302 -0.00002 -0.00083 -0.00029 -0.00113 -0.00415 D9 -0.01864 0.00001 0.00066 0.00038 0.00103 -0.01761 D10 3.12358 0.00002 0.00118 -0.00008 0.00110 3.12467 D11 3.13936 0.00002 0.00134 -0.00009 0.00125 3.14061 D12 0.01259 -0.00001 -0.00066 -0.00029 -0.00096 0.01163 D13 0.00202 -0.00000 -0.00013 -0.00038 -0.00052 0.00150 D14 -3.13287 0.00001 0.00017 -0.00024 -0.00006 -3.13293 D15 -3.14019 -0.00001 -0.00065 0.00007 -0.00058 -3.14077 D16 0.00811 -0.00000 -0.00034 0.00022 -0.00013 0.00799 D17 0.01864 0.00000 -0.00030 0.00035 0.00005 0.01869 D18 -3.11766 0.00001 -0.00001 0.00021 0.00019 -3.11746 D19 -3.12965 -0.00001 -0.00061 0.00021 -0.00040 -3.13005 D20 0.01724 -0.00000 -0.00032 0.00006 -0.00026 0.01698 D21 -0.02542 -0.00001 0.00028 -0.00029 -0.00001 -0.02543 D22 -3.13469 0.00003 0.00136 -0.00014 0.00122 -3.13347 D23 3.11081 -0.00001 -0.00002 -0.00014 -0.00016 3.11065 D24 0.00154 0.00002 0.00107 0.00001 0.00108 0.00261 D25 0.00972 0.00001 0.00019 0.00025 0.00044 0.01015 D26 3.11922 -0.00002 -0.00088 0.00010 -0.00079 3.11843 D27 -0.79952 -0.00001 -0.00025 0.00046 0.00021 -0.79931 D28 -2.92242 -0.00001 -0.00004 0.00026 0.00022 -2.92220 D29 2.37248 0.00002 0.00078 0.00060 0.00138 2.37386 D30 0.24959 0.00002 0.00098 0.00040 0.00138 0.25097 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.005451 0.001800 NO RMS Displacement 0.001284 0.001200 NO Predicted change in Energy=-5.393330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056769 -0.040413 0.126004 2 6 0 -0.057337 0.011285 1.629396 3 6 0 1.177808 0.160716 2.287986 4 6 0 1.181413 0.214739 3.673997 5 6 0 -0.025043 0.118824 4.370656 6 6 0 -1.220609 -0.052961 3.667776 7 6 0 -1.298449 -0.108973 2.262627 8 7 0 -2.443904 -0.138024 4.408454 9 1 0 -2.380119 -0.755780 5.210743 10 1 0 -3.162128 -0.467172 3.770497 11 1 0 -0.022481 0.184242 5.458789 12 1 0 2.114683 0.337504 4.215266 13 1 0 2.108918 0.233448 1.737004 14 9 0 -0.806374 0.932872 -0.457880 15 9 0 1.195145 0.102947 -0.426623 16 9 0 -0.526194 -1.212922 -0.384442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504281 0.000000 3 C 2.497759 1.407712 0.000000 4 C 3.766490 2.399226 1.387067 0.000000 5 C 4.247757 2.743559 2.405435 1.396450 0.000000 6 C 3.728114 2.347834 2.775226 2.416901 1.397472 7 C 2.472171 1.398500 2.491029 2.871667 2.473306 8 N 4.903807 3.666219 4.207425 3.715750 2.432753 9 H 5.635981 4.337021 4.694818 3.998500 2.648973 10 H 4.807048 3.801705 4.628944 4.397802 3.247288 11 H 5.337626 3.833456 3.390463 2.153085 1.090101 12 H 4.645438 3.392759 2.150209 1.085835 2.156478 13 H 2.713028 2.180274 1.084361 2.147686 3.391616 14 F 1.360188 2.401478 3.474620 4.641058 4.958620 15 F 1.375950 2.409218 2.715280 4.102167 4.950051 16 F 1.362238 2.402926 3.454327 4.628721 4.963432 6 7 8 9 10 6 C 0.000000 7 C 1.408418 0.000000 8 N 1.432582 2.432589 0.000000 9 H 2.054061 3.206206 1.014573 0.000000 10 H 1.987868 2.423897 1.015467 1.664074 0.000000 11 H 2.167834 3.453914 2.659013 2.550220 3.623817 12 H 3.402408 3.957476 4.587392 4.731753 5.356310 13 H 3.859490 3.464633 5.291770 5.761674 5.692968 14 F 4.261983 2.954443 5.244953 6.120580 5.038737 15 F 4.756499 3.673553 6.056296 6.730515 6.076733 16 F 4.271790 2.970194 5.273033 5.912031 4.976726 11 12 13 14 15 11 H 0.000000 12 H 2.477359 0.000000 13 H 4.289169 2.480453 0.000000 14 F 6.015140 5.543044 3.715593 0.000000 15 F 6.010599 4.737901 2.352295 2.166987 0.000000 16 F 6.029025 5.525882 3.679176 2.165254 2.167095 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 1.701923 -0.197545 0.000285 2 6 0 0.240263 0.157943 -0.006112 3 6 0 -0.110531 1.521023 0.018523 4 6 0 -1.457099 1.853548 0.006829 5 6 0 -2.417092 0.839963 -0.026807 6 6 0 -2.013965 -0.498101 -0.025687 7 6 0 -0.666188 -0.906906 -0.021797 8 7 0 -3.020697 -1.516307 -0.070859 9 1 0 -3.785691 -1.347119 0.573748 10 1 0 -2.568819 -2.399093 0.147470 11 1 0 -3.474322 1.103699 -0.058840 12 1 0 -1.764584 2.894887 0.016972 13 1 0 0.643314 2.300020 0.045366 14 9 0 2.093869 -0.931896 -1.075456 15 9 0 2.532546 0.899400 -0.003193 16 9 0 2.088152 -0.918371 1.089748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1177488 0.7422582 0.6092120 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 601.5104008442 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= 2.37D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000383 -0.000016 0.000013 Ang= -0.04 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) = -624.231046350 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 0.000036538 -0.000061758 -0.000011286 2 6 -0.000068697 0.000000008 0.000013301 3 6 0.000026039 -0.000005446 0.000023475 4 6 0.000007791 0.000011742 -0.000033260 5 6 -0.000012396 -0.000008081 0.000006583 6 6 0.000004207 0.000007422 0.000046779 7 6 0.000030802 -0.000003357 -0.000042512 8 7 -0.000000879 -0.000001387 -0.000009645 9 1 0.000002405 -0.000001464 0.000002088 10 1 0.000000100 0.000000271 -0.000002922 11 1 -0.000000940 -0.000000136 0.000000660 12 1 0.000002076 0.000001484 -0.000000914 13 1 0.000005088 -0.000003123 -0.000002151 14 9 -0.000037466 0.000040647 -0.000017307 15 9 0.000005953 0.000004894 0.000012116 16 9 -0.000000622 0.000018284 0.000014997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068697 RMS 0.000021561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056864 RMS 0.000011568 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 17 18 19 20 21 22 DE= -5.08D-07 DEPred=-5.39D-07 R= 9.43D-01 Trust test= 9.43D-01 RLast= 7.83D-03 DXMaxT set to 4.02D-01 ITU= 0 1 1 -1 1 1 -1 1 -1 -1 0 1 1 1 0 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00109 0.00435 0.01619 0.01674 0.01759 Eigenvalues --- 0.01773 0.01797 0.01823 0.02041 0.03137 Eigenvalues --- 0.03420 0.10393 0.12581 0.14622 0.15316 Eigenvalues --- 0.16000 0.16049 0.16657 0.20347 0.22052 Eigenvalues --- 0.23423 0.24776 0.24880 0.25445 0.27228 Eigenvalues --- 0.29015 0.30036 0.30560 0.33653 0.34600 Eigenvalues --- 0.34836 0.34892 0.35631 0.36894 0.37323 Eigenvalues --- 0.38227 0.39102 0.41516 0.42483 0.43080 Eigenvalues --- 0.47678 0.59103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-2.50611496D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83176 0.11092 0.05371 0.00398 -0.01085 RFO-DIIS coefs: 0.01047 Iteration 1 RMS(Cart)= 0.00018196 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84268 0.00000 -0.00005 0.00006 0.00001 2.84269 R2 2.57038 0.00006 -0.00005 0.00019 0.00014 2.57053 R3 2.60017 0.00000 0.00002 -0.00003 -0.00002 2.60015 R4 2.57426 -0.00002 -0.00000 -0.00010 -0.00010 2.57416 R5 2.66019 0.00002 -0.00003 0.00009 0.00005 2.66024 R6 2.64278 -0.00004 0.00005 -0.00014 -0.00008 2.64270 R7 2.62118 -0.00002 0.00003 -0.00007 -0.00004 2.62113 R8 2.04914 0.00001 0.00001 0.00000 0.00001 2.04915 R9 2.63891 0.00002 -0.00002 0.00006 0.00004 2.63895 R10 2.05193 0.00000 0.00000 0.00000 0.00000 2.05193 R11 2.64084 -0.00000 0.00002 -0.00004 -0.00002 2.64082 R12 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 R13 2.66152 0.00003 -0.00005 0.00012 0.00006 2.66159 R14 2.70719 -0.00001 -0.00001 -0.00001 -0.00002 2.70717 R15 1.91727 0.00000 -0.00001 0.00001 -0.00000 1.91726 R16 1.91895 0.00000 -0.00002 0.00002 -0.00000 1.91895 A1 1.98692 -0.00001 -0.00002 -0.00004 -0.00006 1.98686 A2 1.98031 -0.00002 -0.00002 -0.00001 -0.00003 1.98028 A3 1.98662 -0.00001 -0.00001 0.00002 0.00001 1.98663 A4 1.82809 0.00001 0.00004 -0.00003 0.00001 1.82810 A5 1.83914 0.00001 -0.00002 -0.00000 -0.00003 1.83911 A6 1.82628 0.00002 0.00003 0.00007 0.00010 1.82638 A7 2.06109 -0.00002 -0.00002 -0.00001 -0.00003 2.06106 A8 2.03746 0.00001 0.00002 -0.00001 0.00001 2.03746 A9 2.18457 0.00001 -0.00000 0.00002 0.00002 2.18459 A10 2.06451 -0.00000 0.00001 -0.00003 -0.00002 2.06449 A11 2.12094 0.00000 -0.00002 0.00003 0.00002 2.12096 A12 2.09773 0.00000 0.00000 -0.00000 0.00000 2.09773 A13 2.08700 0.00000 -0.00002 0.00004 0.00002 2.08702 A14 2.09988 -0.00000 0.00001 -0.00003 -0.00002 2.09986 A15 2.09629 -0.00000 0.00001 -0.00001 -0.00000 2.09629 A16 2.09053 -0.00000 -0.00000 -0.00001 -0.00001 2.09052 A17 2.08498 0.00000 -0.00002 0.00003 0.00002 2.08500 A18 2.10766 0.00000 0.00002 -0.00002 -0.00001 2.10766 A19 2.15792 -0.00000 0.00002 -0.00004 -0.00001 2.15791 A20 2.06893 0.00002 -0.00005 0.00011 0.00007 2.06900 A21 2.05586 -0.00001 0.00002 -0.00007 -0.00005 2.05581 A22 1.98152 0.00000 -0.00002 0.00003 0.00001 1.98153 A23 1.97285 -0.00000 -0.00003 0.00002 -0.00000 1.97285 A24 1.87380 -0.00000 -0.00000 -0.00001 -0.00002 1.87378 A25 1.92186 0.00000 -0.00002 0.00004 0.00001 1.92187 D1 -2.11545 -0.00000 0.00028 0.00002 0.00030 -2.11516 D2 1.03783 -0.00000 0.00030 0.00002 0.00032 1.03815 D3 -0.02671 -0.00000 0.00031 -0.00006 0.00025 -0.02646 D4 3.12657 -0.00000 0.00033 -0.00006 0.00027 3.12684 D5 2.05941 0.00000 0.00033 0.00004 0.00037 2.05978 D6 -1.07049 0.00000 0.00035 0.00004 0.00039 -1.07010 D7 3.13676 -0.00000 -0.00007 -0.00010 -0.00017 3.13659 D8 -0.00415 -0.00000 0.00001 -0.00011 -0.00010 -0.00424 D9 -0.01761 -0.00000 -0.00009 -0.00010 -0.00019 -0.01780 D10 3.12467 -0.00000 -0.00001 -0.00011 -0.00012 3.12455 D11 3.14061 0.00000 0.00004 0.00004 0.00008 3.14069 D12 0.01163 0.00000 0.00006 0.00004 0.00010 0.01173 D13 0.00150 0.00000 0.00008 0.00013 0.00020 0.00170 D14 -3.13293 0.00000 0.00006 0.00002 0.00008 -3.13285 D15 -3.14077 0.00000 -0.00000 0.00013 0.00013 -3.14064 D16 0.00799 -0.00000 -0.00003 0.00003 0.00000 0.00799 D17 0.01869 -0.00000 -0.00004 -0.00010 -0.00014 0.01855 D18 -3.11746 -0.00000 -0.00001 -0.00010 -0.00011 -3.11758 D19 -3.13005 -0.00000 -0.00002 0.00001 -0.00001 -3.13006 D20 0.01698 0.00000 0.00001 -0.00000 0.00001 0.01699 D21 -0.02543 0.00000 0.00001 0.00003 0.00004 -0.02539 D22 -3.13347 -0.00000 -0.00001 -0.00004 -0.00005 -3.13352 D23 3.11065 -0.00000 -0.00003 0.00004 0.00002 3.11067 D24 0.00261 -0.00000 -0.00004 -0.00003 -0.00007 0.00254 D25 0.01015 0.00000 -0.00002 -0.00000 -0.00002 0.01014 D26 3.11843 0.00000 0.00000 0.00007 0.00007 3.11850 D27 -0.79931 -0.00000 -0.00011 0.00014 0.00002 -0.79929 D28 -2.92220 -0.00000 -0.00006 0.00008 0.00002 -2.92218 D29 2.37386 -0.00000 -0.00013 0.00007 -0.00006 2.37379 D30 0.25097 -0.00000 -0.00008 0.00001 -0.00007 0.25090 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.657731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3602 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.3759 -DE/DX = 0.0 ! ! R4 R(1,16) 1.3622 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4077 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3985 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3871 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0858 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4084 -DE/DX = 0.0 ! ! R14 R(6,8) 1.4326 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0146 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0155 -DE/DX = 0.0 ! ! A1 A(2,1,14) 113.8419 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.4631 -DE/DX = 0.0 ! ! A3 A(2,1,16) 113.8247 -DE/DX = 0.0 ! ! A4 A(14,1,15) 104.7418 -DE/DX = 0.0 ! ! A5 A(14,1,16) 105.3747 -DE/DX = 0.0 ! ! A6 A(15,1,16) 104.6383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0918 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.7376 -DE/DX = 0.0 ! ! A9 A(3,2,7) 125.1669 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.288 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.5209 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.1911 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.576 -DE/DX = 0.0 ! ! A14 A(3,4,12) 120.3141 -DE/DX = 0.0 ! ! A15 A(5,4,12) 120.1086 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7784 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.4607 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.7602 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.6398 -DE/DX = 0.0 ! ! A20 A(5,6,8) 118.5412 -DE/DX = 0.0 ! ! A21 A(7,6,8) 117.7923 -DE/DX = 0.0 ! ! A22 A(2,7,6) 113.5328 -DE/DX = 0.0 ! ! A23 A(6,8,9) 113.0362 -DE/DX = 0.0 ! ! A24 A(6,8,10) 107.3608 -DE/DX = 0.0 ! ! A25 A(9,8,10) 110.1145 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -121.2065 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 59.4634 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -1.5304 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 179.1395 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 117.9958 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -61.3343 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.7231 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -0.2376 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -1.0087 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) 179.0305 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.9437 -DE/DX = 0.0 ! ! D12 D(3,2,7,6) 0.6666 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0859 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -179.5037 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -179.9528 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.4576 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 1.0707 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -178.6176 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) -179.3388 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 0.9729 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -1.457 -DE/DX = 0.0 ! ! D22 D(4,5,6,8) -179.5345 -DE/DX = 0.0 ! ! D23 D(11,5,6,7) 178.2272 -DE/DX = 0.0 ! ! D24 D(11,5,6,8) 0.1496 -DE/DX = 0.0 ! ! D25 D(5,6,7,2) 0.5818 -DE/DX = 0.0 ! ! D26 D(8,6,7,2) 178.6728 -DE/DX = 0.0 ! ! D27 D(5,6,8,9) -45.7972 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -167.4297 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) 136.012 -DE/DX = 0.0 ! ! D30 D(7,6,8,10) 14.3795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056769 -0.040413 0.126004 2 6 0 -0.057337 0.011285 1.629396 3 6 0 1.177808 0.160716 2.287986 4 6 0 1.181413 0.214739 3.673997 5 6 0 -0.025043 0.118824 4.370656 6 6 0 -1.220609 -0.052961 3.667776 7 6 0 -1.298449 -0.108973 2.262627 8 7 0 -2.443904 -0.138024 4.408454 9 1 0 -2.380119 -0.755780 5.210743 10 1 0 -3.162128 -0.467172 3.770497 11 1 0 -0.022481 0.184242 5.458789 12 1 0 2.114683 0.337504 4.215266 13 1 0 2.108918 0.233448 1.737004 14 9 0 -0.806374 0.932872 -0.457880 15 9 0 1.195145 0.102947 -0.426623 16 9 0 -0.526194 -1.212922 -0.384442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504281 0.000000 3 C 2.497759 1.407712 0.000000 4 C 3.766490 2.399226 1.387067 0.000000 5 C 4.247757 2.743559 2.405435 1.396450 0.000000 6 C 3.728114 2.347834 2.775226 2.416901 1.397472 7 C 2.472171 1.398500 2.491029 2.871667 2.473306 8 N 4.903807 3.666219 4.207425 3.715750 2.432753 9 H 5.635981 4.337021 4.694818 3.998500 2.648973 10 H 4.807048 3.801705 4.628944 4.397802 3.247288 11 H 5.337626 3.833456 3.390463 2.153085 1.090101 12 H 4.645438 3.392759 2.150209 1.085835 2.156478 13 H 2.713028 2.180274 1.084361 2.147686 3.391616 14 F 1.360188 2.401478 3.474620 4.641058 4.958620 15 F 1.375950 2.409218 2.715280 4.102167 4.950051 16 F 1.362238 2.402926 3.454327 4.628721 4.963432 6 7 8 9 10 6 C 0.000000 7 C 1.408418 0.000000 8 N 1.432582 2.432589 0.000000 9 H 2.054061 3.206206 1.014573 0.000000 10 H 1.987868 2.423897 1.015467 1.664074 0.000000 11 H 2.167834 3.453914 2.659013 2.550220 3.623817 12 H 3.402408 3.957476 4.587392 4.731753 5.356310 13 H 3.859490 3.464633 5.291770 5.761674 5.692968 14 F 4.261983 2.954443 5.244953 6.120580 5.038737 15 F 4.756499 3.673553 6.056296 6.730515 6.076733 16 F 4.271790 2.970194 5.273033 5.912031 4.976726 11 12 13 14 15 11 H 0.000000 12 H 2.477359 0.000000 13 H 4.289169 2.480453 0.000000 14 F 6.015140 5.543044 3.715593 0.000000 15 F 6.010599 4.737901 2.352295 2.166987 0.000000 16 F 6.029025 5.525882 3.679176 2.165254 2.167095 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 1.701923 -0.197545 0.000285 2 6 0 0.240263 0.157943 -0.006112 3 6 0 -0.110531 1.521023 0.018523 4 6 0 -1.457099 1.853548 0.006829 5 6 0 -2.417092 0.839963 -0.026807 6 6 0 -2.013965 -0.498101 -0.025687 7 6 0 -0.666188 -0.906906 -0.021797 8 7 0 -3.020697 -1.516307 -0.070859 9 1 0 -3.785691 -1.347119 0.573748 10 1 0 -2.568819 -2.399093 0.147470 11 1 0 -3.474322 1.103699 -0.058840 12 1 0 -1.764584 2.894887 0.016972 13 1 0 0.643314 2.300020 0.045366 14 9 0 2.093869 -0.931896 -1.075456 15 9 0 2.532546 0.899400 -0.003193 16 9 0 2.088152 -0.918371 1.089748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1177488 0.7422582 0.6092120 ********************************************************************** 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 -- -24.55698 -24.55163 -24.55148 -14.15759 -10.26052 Alpha occ. eigenvalues -- -10.03807 -10.02004 -10.01693 -10.01569 -10.01561 Alpha occ. eigenvalues -- -9.95511 -1.15322 -1.06701 -1.06485 -0.75150 Alpha occ. eigenvalues -- -0.68436 -0.61314 -0.56020 -0.53908 -0.46320 Alpha occ. eigenvalues -- -0.44801 -0.43528 -0.42285 -0.39234 -0.34567 Alpha occ. eigenvalues -- -0.33135 -0.31901 -0.31740 -0.30296 -0.28216 Alpha occ. eigenvalues -- -0.27713 -0.25784 -0.25724 -0.25297 -0.22565 Alpha occ. eigenvalues -- -0.21938 -0.19407 -0.15700 -0.09226 -0.05365 Alpha occ. eigenvalues -- -0.01637 Alpha virt. eigenvalues -- 0.11305 0.12607 0.13526 0.13811 0.15157 Alpha virt. eigenvalues -- 0.15601 0.16629 0.16917 0.18346 0.18946 Alpha virt. eigenvalues -- 0.19314 0.19712 0.21209 0.22191 0.23631 Alpha virt. eigenvalues -- 0.23983 0.24618 0.25305 0.25905 0.26897 Alpha virt. eigenvalues -- 0.27388 0.27508 0.27918 0.28873 0.29539 Alpha virt. eigenvalues -- 0.30232 0.30461 0.31217 0.31496 0.31975 Alpha virt. eigenvalues -- 0.32783 0.33776 0.33893 0.34816 0.35003 Alpha virt. eigenvalues -- 0.35982 0.36743 0.37650 0.37999 0.38582 Alpha virt. eigenvalues -- 0.39605 0.40370 0.40982 0.41669 0.42517 Alpha virt. eigenvalues -- 0.43641 0.44295 0.46159 0.46888 0.47722 Alpha virt. eigenvalues -- 0.48196 0.49044 0.49595 0.50567 0.54092 Alpha virt. eigenvalues -- 0.54672 0.55779 0.57331 0.57578 0.58989 Alpha virt. eigenvalues -- 0.61417 0.62765 0.64297 0.65167 0.67173 Alpha virt. eigenvalues -- 0.67806 0.68710 0.69248 0.70302 0.71636 Alpha virt. eigenvalues -- 0.72925 0.73685 0.75830 0.76619 0.77061 Alpha virt. eigenvalues -- 0.78339 0.78863 0.80420 0.81240 0.82696 Alpha virt. eigenvalues -- 0.83172 0.85024 0.85957 0.86764 0.88550 Alpha virt. eigenvalues -- 0.89707 0.90594 0.91568 0.92646 0.93025 Alpha virt. eigenvalues -- 0.93870 0.94946 0.95642 0.97072 0.98230 Alpha virt. eigenvalues -- 0.99522 1.01708 1.02439 1.03553 1.05766 Alpha virt. eigenvalues -- 1.06500 1.08424 1.15271 1.16369 1.19622 Alpha virt. eigenvalues -- 1.20725 1.21133 1.23169 1.25605 1.30624 Alpha virt. eigenvalues -- 1.33423 1.33945 1.35702 1.37446 1.38485 Alpha virt. eigenvalues -- 1.40496 1.43040 1.44280 1.44794 1.46500 Alpha virt. eigenvalues -- 1.48140 1.49196 1.51234 1.51635 1.54633 Alpha virt. eigenvalues -- 1.54716 1.56202 1.57087 1.57443 1.58584 Alpha virt. eigenvalues -- 1.59858 1.61777 1.62607 1.64649 1.64819 Alpha virt. eigenvalues -- 1.65530 1.66893 1.69467 1.71439 1.74297 Alpha virt. eigenvalues -- 1.74972 1.79756 1.81311 1.83930 1.85303 Alpha virt. eigenvalues -- 1.88562 1.94776 2.00045 2.00437 2.03924 Alpha virt. eigenvalues -- 2.07965 2.09083 2.10383 2.12378 2.12443 Alpha virt. eigenvalues -- 2.14425 2.15224 2.21749 2.22963 2.28395 Alpha virt. eigenvalues -- 2.28757 2.30488 2.31322 2.34970 2.37848 Alpha virt. eigenvalues -- 2.42432 2.43649 2.45270 2.46000 2.54470 Alpha virt. eigenvalues -- 2.65960 2.68732 2.70642 2.72587 2.75454 Alpha virt. eigenvalues -- 2.77502 2.78404 2.79028 2.82174 2.86460 Alpha virt. eigenvalues -- 2.87142 2.88379 2.91313 2.93332 2.96704 Alpha virt. eigenvalues -- 2.99512 3.01456 3.03316 3.08446 3.14509 Alpha virt. eigenvalues -- 3.19412 3.22534 3.27456 3.29989 3.31671 Alpha virt. eigenvalues -- 3.33508 3.36876 3.37145 3.37854 3.41898 Alpha virt. eigenvalues -- 3.42198 3.45959 3.48037 3.53249 3.55304 Alpha virt. eigenvalues -- 3.56436 3.58335 3.61793 3.62474 3.64080 Alpha virt. eigenvalues -- 3.65275 3.66693 3.68053 3.70854 3.74448 Alpha virt. eigenvalues -- 3.75358 3.77964 3.78479 3.80790 3.82727 Alpha virt. eigenvalues -- 3.83458 3.85197 3.87061 3.91775 3.93850 Alpha virt. eigenvalues -- 3.95064 3.96134 4.01537 4.07205 4.09168 Alpha virt. eigenvalues -- 4.11783 4.12829 4.20578 4.23508 4.28978 Alpha virt. eigenvalues -- 4.34611 4.35072 4.38924 4.47858 4.63547 Alpha virt. eigenvalues -- 4.76607 4.85882 5.00479 5.00880 5.14090 Alpha virt. eigenvalues -- 5.16729 5.23211 5.31549 5.38630 5.46590 Alpha virt. eigenvalues -- 5.48828 6.47820 6.51196 6.52903 6.54931 Alpha virt. eigenvalues -- 6.57091 6.61118 6.65152 6.85156 6.88461 Alpha virt. eigenvalues -- 9.16160 9.18196 9.19784 9.28571 9.30152 Alpha virt. eigenvalues -- 9.30375 9.32380 9.39205 9.43239 9.60602 Alpha virt. eigenvalues -- 9.72341 9.74452 9.80624 9.91578 9.96857 Alpha virt. eigenvalues -- 23.77606 24.00130 24.16203 24.19995 24.23336 Alpha virt. eigenvalues -- 24.26402 24.32921 35.84789 66.97245 67.00289 Alpha virt. eigenvalues -- 67.04699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.233187 -0.721703 1.283447 0.052453 0.048080 -0.861778 2 C -0.721703 10.806415 -2.730297 -0.078684 -1.680574 0.432008 3 C 1.283447 -2.730297 14.415335 -1.642532 1.104344 -1.962654 4 C 0.052453 -0.078684 -1.642532 7.392722 -0.730874 0.731652 5 C 0.048080 -1.680574 1.104344 -0.730874 9.813726 -1.229473 6 C -0.861778 0.432008 -1.962654 0.731652 -1.229473 10.073245 7 C -0.513151 -0.076558 -3.763582 0.079169 -0.825390 -1.595884 8 N 0.009320 0.123855 -0.152702 0.122351 -0.559875 0.263904 9 H 0.002309 0.003284 -0.009075 -0.008363 -0.066768 -0.000705 10 H -0.001756 0.000781 0.023326 -0.015342 0.128897 -0.056934 11 H 0.000665 0.004287 -0.010183 -0.005637 0.335520 -0.013836 12 H 0.000262 0.003572 -0.018338 0.389768 -0.047663 0.008771 13 H -0.005124 0.009524 0.330668 -0.046057 -0.009006 0.023927 14 F 0.179425 0.043595 -0.024109 0.005883 0.004385 0.073057 15 F 0.094320 0.055195 -0.280158 0.061758 0.008364 -0.001434 16 F 0.197909 0.053226 -0.018654 -0.000830 0.001024 0.028054 7 8 9 10 11 12 1 C -0.513151 0.009320 0.002309 -0.001756 0.000665 0.000262 2 C -0.076558 0.123855 0.003284 0.000781 0.004287 0.003572 3 C -3.763582 -0.152702 -0.009075 0.023326 -0.010183 -0.018338 4 C 0.079169 0.122351 -0.008363 -0.015342 -0.005637 0.389768 5 C -0.825390 -0.559875 -0.066768 0.128897 0.335520 -0.047663 6 C -1.595884 0.263904 -0.000705 -0.056934 -0.013836 0.008771 7 C 12.607747 -0.169870 0.085244 -0.038400 -0.002492 -0.015756 8 N -0.169870 7.157032 0.308421 0.332422 0.000115 -0.001570 9 H 0.085244 0.308421 0.548003 -0.040237 0.004591 -0.000042 10 H -0.038400 0.332422 -0.040237 0.455399 -0.000737 0.000050 11 H -0.002492 0.000115 0.004591 -0.000737 0.666507 -0.007515 12 H -0.015756 -0.001570 -0.000042 0.000050 -0.007515 0.659364 13 H 0.015048 0.001477 -0.000017 -0.000030 -0.000401 -0.006971 14 F -0.128909 -0.001141 0.000003 0.000110 -0.000002 0.000033 15 F 0.189810 -0.000010 -0.000001 0.000011 -0.000015 0.000036 16 F -0.106603 -0.000236 0.000006 0.000006 -0.000003 0.000033 13 14 15 16 1 C -0.005124 0.179425 0.094320 0.197909 2 C 0.009524 0.043595 0.055195 0.053226 3 C 0.330668 -0.024109 -0.280158 -0.018654 4 C -0.046057 0.005883 0.061758 -0.000830 5 C -0.009006 0.004385 0.008364 0.001024 6 C 0.023927 0.073057 -0.001434 0.028054 7 C 0.015048 -0.128909 0.189810 -0.106603 8 N 0.001477 -0.001141 -0.000010 -0.000236 9 H -0.000017 0.000003 -0.000001 0.000006 10 H -0.000030 0.000110 0.000011 0.000006 11 H -0.000401 -0.000002 -0.000015 -0.000003 12 H -0.006971 0.000033 0.000036 0.000033 13 H 0.629337 0.000176 0.001255 0.000125 14 F 0.000176 9.175370 -0.002330 -0.013058 15 F 0.001255 -0.002330 9.280528 -0.004573 16 F 0.000125 -0.013058 -0.004573 9.176667 Mulliken charges: 1 1 C 1.002135 2 C -0.247923 3 C -0.544836 4 C -0.307437 5 C -0.294718 6 C 0.088081 7 C 0.259576 8 N -0.433494 9 H 0.173347 10 H 0.212434 11 H 0.029136 12 H 0.035968 13 H 0.056068 14 F -0.312488 15 F -0.402755 16 F -0.313093 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.002135 2 C -0.247923 3 C -0.488767 4 C -0.271469 5 C -0.265582 6 C 0.088081 7 C 0.259576 8 N -0.047713 14 F -0.312488 15 F -0.402755 16 F -0.313093 Electronic spatial extent (au): = 1803.5065 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0827 Y= 2.7945 Z= 1.1509 Tot= 3.0234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9878 YY= -75.1634 ZZ= -71.2157 XY= -0.3125 XZ= -4.5908 YZ= -2.1505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1988 YY= 0.6255 ZZ= 4.5732 XY= -0.3125 XZ= -4.5908 YZ= -2.1505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.5286 YYY= 1.3812 ZZZ= 1.0170 XYY= 19.2899 XXY= 2.6485 XXZ= 17.6146 XZZ= 20.2787 YZZ= -1.4315 YYZ= 4.0215 XYZ= 8.0362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1633.1282 YYYY= -622.2261 ZZZZ= -159.4194 XXXY= -27.7790 XXXZ= -69.2650 YYYX= 1.4064 YYYZ= -8.1337 ZZZX= -4.7981 ZZZY= -2.3504 XXYY= -380.3943 XXZZ= -307.4129 YYZZ= -142.9711 XXYZ= -29.5881 YYXZ= -13.6810 ZZXY= 1.9737 N-N= 6.015104008442D+02 E-N=-2.686759482841D+03 KE= 6.221058907639D+02 B after Tr= 0.051345 0.054363 -0.062958 Rot= 0.993878 0.010676 0.002310 -0.109943 Ang= 12.69 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 N,6,B7,7,A6,2,D5,0 H,8,B8,6,A7,7,D6,0 H,8,B9,6,A8,7,D7,0 H,5,B10,6,A9,7,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,4,A11,5,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=1.50428093 B2=1.40771199 B3=1.38706723 B4=1.39644973 B5=1.39747151 B6=1.39850025 B7=1.4325823 B8=1.01457296 B9=1.01546718 B10=1.0901006 B11=1.08583466 B12=1.08436071 B13=1.36018764 B14=1.37594974 B15=1.36223833 A1=118.09175484 A2=118.28795062 A3=119.57604571 A4=119.77840656 A5=125.16687548 A6=117.79231245 A7=113.03622204 A8=107.36079532 A9=120.76016406 A10=120.314111 A11=120.19112274 A12=113.84186526 A13=113.46313612 A14=113.82472262 D1=179.72312942 D2=0.08592418 D3=1.07073963 D4=-1.0087174 D5=178.6728201 D6=136.01197384 D7=14.37946745 D8=178.22723921 D9=-179.50369834 D10=-179.95276479 D11=-121.20653044 D12=-1.53035236 D13=117.99576301 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) meta benzyne + NH2 anion\\-1,1\C,-0.0567687774,-0.0404127541, 0.1260037297\C,-0.0573369606,0.0112853501,1.629395927\C,1.1778075803,0 .1607164037,2.2879863748\C,1.181413036,0.2147385136,3.6739965179\C,-0. 0250434728,0.1188236113,4.3706563208\C,-1.2206086963,-0.0529607622,3.6 67776141\C,-1.2984492641,-0.108973078,2.2626266102\N,-2.4439042607,-0. 1380235896,4.4084544243\H,-2.3801188108,-0.7557795408,5.2107432017\H,- 3.1621277827,-0.4671722861,3.7704969714\H,-0.0224812569,0.1842421505,5 .4587891998\H,2.1146829029,0.3375038984,4.2152662502\H,2.1089178392,0. 2334480163,1.7370036673\F,-0.8063738532,0.9328715636,-0.4578800683\F,1 .1951453149,0.1029467743,-0.4266234955\F,-0.5261943685,-1.2129221486,- 0.3844417723\\Version=ES64L-G16RevC.01\State=1-A\HF=-624.2310464\RMSD= 9.926e-09\RMSF=2.156e-05\Dipole=1.1238765,-0.3088826,0.237457\Quadrupo le=-0.4132959,3.7568298,-3.3435339,1.9291969,1.4979053,-2.986775\PG=C0 1 [X(C7H5F3N1)]\\@ The archive entry for this job was punched. IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 2 hours 26 minutes 27.6 seconds. Elapsed time: 0 days 2 hours 26 minutes 57.9 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 09:43:14 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.chk" ------------------------------------ C7H5NF3(-1) meta benzyne + NH2 anion ------------------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0567687774,-0.0404127541,0.1260037297 C,0,-0.0573369606,0.0112853501,1.629395927 C,0,1.1778075803,0.1607164037,2.2879863748 C,0,1.181413036,0.2147385136,3.6739965179 C,0,-0.0250434728,0.1188236113,4.3706563208 C,0,-1.2206086963,-0.0529607622,3.667776141 C,0,-1.2984492641,-0.108973078,2.2626266102 N,0,-2.4439042607,-0.1380235896,4.4084544243 H,0,-2.3801188108,-0.7557795408,5.2107432017 H,0,-3.1621277827,-0.4671722861,3.7704969714 H,0,-0.0224812569,0.1842421505,5.4587891998 H,0,2.1146829029,0.3375038984,4.2152662502 H,0,2.1089178392,0.2334480163,1.7370036673 F,0,-0.8063738532,0.9328715636,-0.4578800683 F,0,1.1951453149,0.1029467743,-0.4266234955 F,0,-0.5261943685,-1.2129221486,-0.3844417723 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.3602 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3759 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.3622 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4077 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3985 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3871 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3964 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0858 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3975 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4084 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.4326 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0146 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0155 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 113.8419 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 113.4631 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 113.8247 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 104.7418 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 105.3747 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 104.6383 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.0918 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 116.7376 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 125.1669 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.288 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 121.5209 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1911 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.576 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 120.3141 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 120.1086 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7784 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 119.4607 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 120.7602 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 123.6398 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 118.5412 calculate D2E/DX2 analytically ! ! A21 A(7,6,8) 117.7923 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 113.5328 calculate D2E/DX2 analytically ! ! A23 A(6,8,9) 113.0362 calculate D2E/DX2 analytically ! ! A24 A(6,8,10) 107.3608 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 110.1145 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -121.2065 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) 59.4634 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -1.5304 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 179.1395 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 117.9958 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -61.3343 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.7231 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) -0.2376 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -1.0087 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,13) 179.0305 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.9437 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,6) 0.6666 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0859 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -179.5037 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) -179.9528 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) 0.4576 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 1.0707 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -178.6176 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) -179.3388 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,11) 0.9729 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) -1.457 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,8) -179.5345 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,7) 178.2272 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,8) 0.1496 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,2) 0.5818 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,2) 178.6728 calculate D2E/DX2 analytically ! ! D27 D(5,6,8,9) -45.7972 calculate D2E/DX2 analytically ! ! D28 D(5,6,8,10) -167.4297 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,9) 136.012 calculate D2E/DX2 analytically ! ! D30 D(7,6,8,10) 14.3795 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 -0.056769 -0.040413 0.126004 2 6 0 -0.057337 0.011285 1.629396 3 6 0 1.177808 0.160716 2.287986 4 6 0 1.181413 0.214739 3.673997 5 6 0 -0.025043 0.118824 4.370656 6 6 0 -1.220609 -0.052961 3.667776 7 6 0 -1.298449 -0.108973 2.262627 8 7 0 -2.443904 -0.138024 4.408454 9 1 0 -2.380119 -0.755780 5.210743 10 1 0 -3.162128 -0.467172 3.770497 11 1 0 -0.022481 0.184242 5.458789 12 1 0 2.114683 0.337504 4.215266 13 1 0 2.108918 0.233448 1.737004 14 9 0 -0.806374 0.932872 -0.457880 15 9 0 1.195145 0.102947 -0.426623 16 9 0 -0.526194 -1.212922 -0.384442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504281 0.000000 3 C 2.497759 1.407712 0.000000 4 C 3.766490 2.399226 1.387067 0.000000 5 C 4.247757 2.743559 2.405435 1.396450 0.000000 6 C 3.728114 2.347834 2.775226 2.416901 1.397472 7 C 2.472171 1.398500 2.491029 2.871667 2.473306 8 N 4.903807 3.666219 4.207425 3.715750 2.432753 9 H 5.635981 4.337021 4.694818 3.998500 2.648973 10 H 4.807048 3.801705 4.628944 4.397802 3.247288 11 H 5.337626 3.833456 3.390463 2.153085 1.090101 12 H 4.645438 3.392759 2.150209 1.085835 2.156478 13 H 2.713028 2.180274 1.084361 2.147686 3.391616 14 F 1.360188 2.401478 3.474620 4.641058 4.958620 15 F 1.375950 2.409218 2.715280 4.102167 4.950051 16 F 1.362238 2.402926 3.454327 4.628721 4.963432 6 7 8 9 10 6 C 0.000000 7 C 1.408418 0.000000 8 N 1.432582 2.432589 0.000000 9 H 2.054061 3.206206 1.014573 0.000000 10 H 1.987868 2.423897 1.015467 1.664074 0.000000 11 H 2.167834 3.453914 2.659013 2.550220 3.623817 12 H 3.402408 3.957476 4.587392 4.731753 5.356310 13 H 3.859490 3.464633 5.291770 5.761674 5.692968 14 F 4.261983 2.954443 5.244953 6.120580 5.038737 15 F 4.756499 3.673553 6.056296 6.730515 6.076733 16 F 4.271790 2.970194 5.273033 5.912031 4.976726 11 12 13 14 15 11 H 0.000000 12 H 2.477359 0.000000 13 H 4.289169 2.480453 0.000000 14 F 6.015140 5.543044 3.715593 0.000000 15 F 6.010599 4.737901 2.352295 2.166987 0.000000 16 F 6.029025 5.525882 3.679176 2.165254 2.167095 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 1.701923 -0.197545 0.000285 2 6 0 0.240263 0.157943 -0.006112 3 6 0 -0.110531 1.521023 0.018523 4 6 0 -1.457099 1.853548 0.006829 5 6 0 -2.417092 0.839963 -0.026807 6 6 0 -2.013965 -0.498101 -0.025687 7 6 0 -0.666188 -0.906906 -0.021797 8 7 0 -3.020697 -1.516307 -0.070859 9 1 0 -3.785691 -1.347119 0.573748 10 1 0 -2.568819 -2.399093 0.147470 11 1 0 -3.474322 1.103699 -0.058840 12 1 0 -1.764584 2.894887 0.016972 13 1 0 0.643314 2.300020 0.045366 14 9 0 2.093869 -0.931896 -1.075456 15 9 0 2.532546 0.899400 -0.003193 16 9 0 2.088152 -0.918371 1.089748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1177488 0.7422582 0.6092120 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 601.5104008442 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= 2.37D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/164708/Gau-484758.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) = -624.231046350 A.U. after 2 cycles NFock= 2 Conv=0.99D-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 0.17418545D+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= 1.73D+02 6.76D+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= 6.58D+01 2.13D+00. 48 vectors produced by pass 2 Test12= 2.30D-14 1.96D-09 XBig12= 7.43D-01 1.17D-01. 48 vectors produced by pass 3 Test12= 2.30D-14 1.96D-09 XBig12= 8.99D-03 1.31D-02. 48 vectors produced by pass 4 Test12= 2.30D-14 1.96D-09 XBig12= 3.95D-05 8.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-14 1.96D-09 XBig12= 8.78D-08 3.92D-05. 26 vectors produced by pass 6 Test12= 2.30D-14 1.96D-09 XBig12= 1.61D-10 1.33D-06. 3 vectors produced by pass 7 Test12= 2.30D-14 1.96D-09 XBig12= 2.38D-13 7.93D-08. 1 vectors produced by pass 8 Test12= 2.30D-14 1.96D-09 XBig12= 3.84D-16 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 318 with 51 vectors. Isotropic polarizability for W= 0.000000 115.12 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 -- -24.55698 -24.55163 -24.55148 -14.15759 -10.26052 Alpha occ. eigenvalues -- -10.03807 -10.02004 -10.01693 -10.01569 -10.01561 Alpha occ. eigenvalues -- -9.95511 -1.15322 -1.06701 -1.06485 -0.75150 Alpha occ. eigenvalues -- -0.68436 -0.61314 -0.56020 -0.53908 -0.46320 Alpha occ. eigenvalues -- -0.44801 -0.43528 -0.42285 -0.39234 -0.34567 Alpha occ. eigenvalues -- -0.33135 -0.31901 -0.31741 -0.30296 -0.28216 Alpha occ. eigenvalues -- -0.27713 -0.25784 -0.25724 -0.25297 -0.22565 Alpha occ. eigenvalues -- -0.21938 -0.19407 -0.15700 -0.09226 -0.05365 Alpha occ. eigenvalues -- -0.01637 Alpha virt. eigenvalues -- 0.11305 0.12607 0.13526 0.13811 0.15157 Alpha virt. eigenvalues -- 0.15601 0.16629 0.16917 0.18346 0.18946 Alpha virt. eigenvalues -- 0.19314 0.19712 0.21209 0.22191 0.23631 Alpha virt. eigenvalues -- 0.23983 0.24618 0.25305 0.25905 0.26897 Alpha virt. eigenvalues -- 0.27388 0.27508 0.27918 0.28873 0.29539 Alpha virt. eigenvalues -- 0.30232 0.30461 0.31217 0.31496 0.31975 Alpha virt. eigenvalues -- 0.32783 0.33776 0.33893 0.34816 0.35003 Alpha virt. eigenvalues -- 0.35982 0.36743 0.37650 0.37999 0.38582 Alpha virt. eigenvalues -- 0.39605 0.40370 0.40982 0.41669 0.42517 Alpha virt. eigenvalues -- 0.43641 0.44295 0.46159 0.46888 0.47722 Alpha virt. eigenvalues -- 0.48196 0.49044 0.49595 0.50567 0.54092 Alpha virt. eigenvalues -- 0.54672 0.55779 0.57331 0.57578 0.58989 Alpha virt. eigenvalues -- 0.61417 0.62765 0.64297 0.65167 0.67173 Alpha virt. eigenvalues -- 0.67806 0.68710 0.69248 0.70302 0.71636 Alpha virt. eigenvalues -- 0.72925 0.73685 0.75830 0.76619 0.77061 Alpha virt. eigenvalues -- 0.78339 0.78863 0.80420 0.81240 0.82696 Alpha virt. eigenvalues -- 0.83172 0.85024 0.85957 0.86764 0.88550 Alpha virt. eigenvalues -- 0.89707 0.90594 0.91568 0.92646 0.93025 Alpha virt. eigenvalues -- 0.93870 0.94946 0.95642 0.97072 0.98230 Alpha virt. eigenvalues -- 0.99522 1.01708 1.02439 1.03553 1.05766 Alpha virt. eigenvalues -- 1.06500 1.08424 1.15271 1.16369 1.19622 Alpha virt. eigenvalues -- 1.20725 1.21133 1.23169 1.25605 1.30624 Alpha virt. eigenvalues -- 1.33423 1.33945 1.35702 1.37446 1.38485 Alpha virt. eigenvalues -- 1.40496 1.43040 1.44280 1.44794 1.46500 Alpha virt. eigenvalues -- 1.48140 1.49196 1.51234 1.51635 1.54633 Alpha virt. eigenvalues -- 1.54716 1.56202 1.57087 1.57443 1.58584 Alpha virt. eigenvalues -- 1.59858 1.61777 1.62607 1.64649 1.64819 Alpha virt. eigenvalues -- 1.65530 1.66893 1.69467 1.71439 1.74297 Alpha virt. eigenvalues -- 1.74972 1.79756 1.81311 1.83930 1.85303 Alpha virt. eigenvalues -- 1.88562 1.94776 2.00045 2.00437 2.03924 Alpha virt. eigenvalues -- 2.07965 2.09083 2.10383 2.12378 2.12443 Alpha virt. eigenvalues -- 2.14425 2.15224 2.21749 2.22963 2.28395 Alpha virt. eigenvalues -- 2.28757 2.30488 2.31322 2.34970 2.37848 Alpha virt. eigenvalues -- 2.42432 2.43649 2.45270 2.46000 2.54470 Alpha virt. eigenvalues -- 2.65960 2.68732 2.70642 2.72587 2.75454 Alpha virt. eigenvalues -- 2.77501 2.78404 2.79028 2.82174 2.86460 Alpha virt. eigenvalues -- 2.87142 2.88379 2.91313 2.93332 2.96704 Alpha virt. eigenvalues -- 2.99512 3.01456 3.03316 3.08446 3.14509 Alpha virt. eigenvalues -- 3.19412 3.22534 3.27456 3.29989 3.31671 Alpha virt. eigenvalues -- 3.33508 3.36876 3.37145 3.37854 3.41898 Alpha virt. eigenvalues -- 3.42198 3.45959 3.48037 3.53249 3.55304 Alpha virt. eigenvalues -- 3.56436 3.58335 3.61793 3.62474 3.64080 Alpha virt. eigenvalues -- 3.65275 3.66693 3.68053 3.70854 3.74448 Alpha virt. eigenvalues -- 3.75358 3.77964 3.78479 3.80790 3.82727 Alpha virt. eigenvalues -- 3.83458 3.85197 3.87061 3.91775 3.93850 Alpha virt. eigenvalues -- 3.95064 3.96134 4.01537 4.07205 4.09168 Alpha virt. eigenvalues -- 4.11783 4.12829 4.20578 4.23508 4.28978 Alpha virt. eigenvalues -- 4.34611 4.35072 4.38924 4.47858 4.63547 Alpha virt. eigenvalues -- 4.76607 4.85882 5.00479 5.00880 5.14090 Alpha virt. eigenvalues -- 5.16729 5.23211 5.31549 5.38630 5.46590 Alpha virt. eigenvalues -- 5.48828 6.47820 6.51196 6.52903 6.54931 Alpha virt. eigenvalues -- 6.57091 6.61118 6.65152 6.85156 6.88461 Alpha virt. eigenvalues -- 9.16160 9.18196 9.19784 9.28571 9.30152 Alpha virt. eigenvalues -- 9.30375 9.32380 9.39205 9.43239 9.60602 Alpha virt. eigenvalues -- 9.72341 9.74452 9.80624 9.91578 9.96857 Alpha virt. eigenvalues -- 23.77606 24.00130 24.16203 24.19995 24.23336 Alpha virt. eigenvalues -- 24.26402 24.32921 35.84789 66.97245 67.00289 Alpha virt. eigenvalues -- 67.04699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.233187 -0.721703 1.283447 0.052453 0.048080 -0.861778 2 C -0.721703 10.806415 -2.730297 -0.078684 -1.680575 0.432008 3 C 1.283447 -2.730297 14.415334 -1.642531 1.104344 -1.962653 4 C 0.052453 -0.078684 -1.642531 7.392721 -0.730873 0.731651 5 C 0.048080 -1.680575 1.104344 -0.730873 9.813724 -1.229472 6 C -0.861778 0.432008 -1.962653 0.731651 -1.229472 10.073244 7 C -0.513151 -0.076559 -3.763582 0.079169 -0.825389 -1.595884 8 N 0.009320 0.123855 -0.152702 0.122351 -0.559874 0.263904 9 H 0.002309 0.003284 -0.009075 -0.008363 -0.066768 -0.000705 10 H -0.001756 0.000781 0.023326 -0.015342 0.128897 -0.056934 11 H 0.000665 0.004287 -0.010183 -0.005637 0.335520 -0.013836 12 H 0.000262 0.003572 -0.018338 0.389768 -0.047663 0.008771 13 H -0.005124 0.009524 0.330668 -0.046057 -0.009006 0.023927 14 F 0.179425 0.043595 -0.024109 0.005883 0.004385 0.073057 15 F 0.094320 0.055195 -0.280158 0.061758 0.008364 -0.001434 16 F 0.197909 0.053226 -0.018654 -0.000830 0.001024 0.028054 7 8 9 10 11 12 1 C -0.513151 0.009320 0.002309 -0.001756 0.000665 0.000262 2 C -0.076559 0.123855 0.003284 0.000781 0.004287 0.003572 3 C -3.763582 -0.152702 -0.009075 0.023326 -0.010183 -0.018338 4 C 0.079169 0.122351 -0.008363 -0.015342 -0.005637 0.389768 5 C -0.825389 -0.559874 -0.066768 0.128897 0.335520 -0.047663 6 C -1.595884 0.263904 -0.000705 -0.056934 -0.013836 0.008771 7 C 12.607747 -0.169869 0.085244 -0.038400 -0.002492 -0.015756 8 N -0.169869 7.157032 0.308421 0.332422 0.000115 -0.001570 9 H 0.085244 0.308421 0.548003 -0.040237 0.004591 -0.000042 10 H -0.038400 0.332422 -0.040237 0.455399 -0.000737 0.000050 11 H -0.002492 0.000115 0.004591 -0.000737 0.666507 -0.007515 12 H -0.015756 -0.001570 -0.000042 0.000050 -0.007515 0.659363 13 H 0.015048 0.001477 -0.000017 -0.000030 -0.000401 -0.006971 14 F -0.128909 -0.001141 0.000003 0.000110 -0.000002 0.000033 15 F 0.189810 -0.000010 -0.000001 0.000011 -0.000015 0.000036 16 F -0.106603 -0.000236 0.000006 0.000006 -0.000003 0.000033 13 14 15 16 1 C -0.005124 0.179425 0.094320 0.197909 2 C 0.009524 0.043595 0.055195 0.053226 3 C 0.330668 -0.024109 -0.280158 -0.018654 4 C -0.046057 0.005883 0.061758 -0.000830 5 C -0.009006 0.004385 0.008364 0.001024 6 C 0.023927 0.073057 -0.001434 0.028054 7 C 0.015048 -0.128909 0.189810 -0.106603 8 N 0.001477 -0.001141 -0.000010 -0.000236 9 H -0.000017 0.000003 -0.000001 0.000006 10 H -0.000030 0.000110 0.000011 0.000006 11 H -0.000401 -0.000002 -0.000015 -0.000003 12 H -0.006971 0.000033 0.000036 0.000033 13 H 0.629337 0.000176 0.001255 0.000125 14 F 0.000176 9.175370 -0.002330 -0.013058 15 F 0.001255 -0.002330 9.280528 -0.004573 16 F 0.000125 -0.013058 -0.004573 9.176667 Mulliken charges: 1 1 C 1.002135 2 C -0.247923 3 C -0.544836 4 C -0.307437 5 C -0.294718 6 C 0.088081 7 C 0.259576 8 N -0.433494 9 H 0.173347 10 H 0.212434 11 H 0.029136 12 H 0.035968 13 H 0.056068 14 F -0.312488 15 F -0.402755 16 F -0.313093 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.002135 2 C -0.247923 3 C -0.488767 4 C -0.271469 5 C -0.265582 6 C 0.088081 7 C 0.259576 8 N -0.047713 14 F -0.312488 15 F -0.402755 16 F -0.313093 APT charges: 1 1 C 1.708807 2 C -0.068870 3 C -0.100362 4 C -0.086772 5 C -0.051753 6 C 0.404539 7 C -0.547450 8 N -0.622307 9 H 0.108586 10 H 0.147709 11 H -0.053500 12 H -0.013762 13 H -0.011420 14 F -0.602711 15 F -0.604061 16 F -0.606672 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.708807 2 C -0.068870 3 C -0.111782 4 C -0.100534 5 C -0.105253 6 C 0.404539 7 C -0.547450 8 N -0.366012 14 F -0.602711 15 F -0.604061 16 F -0.606672 Electronic spatial extent (au): = 1803.5065 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0827 Y= 2.7945 Z= 1.1509 Tot= 3.0234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9878 YY= -75.1634 ZZ= -71.2157 XY= -0.3125 XZ= -4.5908 YZ= -2.1505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1988 YY= 0.6255 ZZ= 4.5732 XY= -0.3125 XZ= -4.5908 YZ= -2.1505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.5286 YYY= 1.3812 ZZZ= 1.0170 XYY= 19.2899 XXY= 2.6485 XXZ= 17.6146 XZZ= 20.2787 YZZ= -1.4315 YYZ= 4.0215 XYZ= 8.0362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1633.1281 YYYY= -622.2260 ZZZZ= -159.4194 XXXY= -27.7790 XXXZ= -69.2650 YYYX= 1.4064 YYYZ= -8.1337 ZZZX= -4.7981 ZZZY= -2.3504 XXYY= -380.3943 XXZZ= -307.4129 YYZZ= -142.9711 XXYZ= -29.5881 YYXZ= -13.6810 ZZXY= 1.9737 N-N= 6.015104008442D+02 E-N=-2.686759486134D+03 KE= 6.221058912435D+02 Exact polarizability: 135.287 6.649 134.652 -0.320 0.027 75.412 Approx polarizability: 200.373 11.383 204.044 -0.783 0.608 114.281 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 --- -0.0012 -0.0008 -0.0005 3.5521 3.8819 6.4347 Low frequencies --- 27.8292 121.1620 178.3870 Diagonal vibrational polarizability: 43.8075102 19.7903421 40.8189910 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 -- 27.7937 121.1618 178.3869 Red. masses -- 8.6826 6.7174 3.6420 Frc consts -- 0.0040 0.0581 0.0683 IR Inten -- 0.6522 2.9842 12.6610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.00 -0.00 0.07 0.00 -0.00 -0.02 2 6 0.00 0.00 0.02 -0.00 -0.01 0.29 -0.00 -0.02 -0.04 3 6 -0.00 0.00 -0.20 -0.00 -0.00 0.21 0.00 -0.03 0.22 4 6 -0.00 0.00 -0.26 0.00 -0.00 -0.09 0.01 -0.01 0.02 5 6 0.00 -0.00 -0.12 0.00 0.00 -0.27 0.00 0.00 -0.22 6 6 0.00 -0.00 0.09 0.00 -0.00 -0.01 -0.01 0.00 -0.11 7 6 0.00 -0.00 0.16 -0.00 -0.00 0.26 -0.01 -0.01 -0.22 8 7 0.00 -0.01 0.24 0.00 0.00 -0.11 -0.05 0.02 0.24 9 1 -0.00 0.09 0.21 -0.11 0.05 -0.25 0.22 0.06 0.55 10 1 -0.00 0.02 0.38 -0.04 0.01 0.03 0.02 0.03 0.13 11 1 0.00 -0.01 -0.17 0.01 0.00 -0.59 0.01 0.01 -0.37 12 1 -0.00 0.00 -0.42 0.00 0.00 -0.22 0.02 -0.01 0.08 13 1 -0.00 0.01 -0.30 -0.01 -0.00 0.29 0.00 -0.04 0.50 14 9 0.05 0.26 -0.15 -0.24 0.03 -0.04 0.05 -0.00 0.00 15 9 0.00 0.00 0.32 -0.01 0.00 -0.08 -0.02 0.02 0.00 16 9 -0.05 -0.26 -0.15 0.26 -0.03 -0.04 -0.00 0.01 0.00 4 5 6 A A A Frequencies -- 182.1873 300.4627 325.5054 Red. masses -- 6.9567 1.1591 9.0191 Frc consts -- 0.1360 0.0617 0.5630 IR Inten -- 1.2148 51.9807 0.5044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.00 -0.00 0.00 -0.02 0.16 0.04 -0.01 2 6 0.03 0.21 -0.00 -0.00 0.00 -0.01 -0.01 0.06 0.00 3 6 -0.05 0.18 0.05 -0.00 0.00 0.04 -0.20 0.03 0.00 4 6 -0.10 0.05 0.00 -0.00 -0.01 0.03 -0.25 -0.05 0.01 5 6 -0.02 -0.03 -0.05 0.01 -0.02 -0.03 -0.23 -0.06 -0.01 6 6 0.09 0.00 -0.02 0.01 -0.01 -0.01 -0.14 -0.02 0.00 7 6 0.12 0.15 -0.04 0.02 -0.01 0.01 -0.08 0.06 0.03 8 7 0.27 -0.17 0.05 0.04 -0.01 0.02 -0.26 0.05 -0.01 9 1 0.30 -0.33 0.13 -0.36 0.36 -0.56 -0.19 0.14 0.05 10 1 0.47 -0.07 -0.00 -0.16 0.04 0.61 -0.39 -0.02 -0.03 11 1 -0.04 -0.11 -0.09 0.01 -0.01 -0.01 -0.24 -0.10 -0.04 12 1 -0.20 0.02 0.01 -0.02 -0.01 0.08 -0.28 -0.06 0.01 13 1 -0.11 0.24 0.12 -0.01 0.00 0.09 -0.28 0.12 0.00 14 9 -0.23 -0.05 -0.01 0.03 0.00 -0.01 0.16 0.03 0.00 15 9 0.20 -0.15 -0.00 0.01 -0.00 -0.02 0.44 -0.13 -0.01 16 9 -0.22 -0.05 0.01 -0.05 0.01 -0.01 0.13 0.03 -0.01 7 8 9 A A A Frequencies -- 329.0826 349.2107 441.5501 Red. masses -- 5.8852 7.2462 4.7103 Frc consts -- 0.3755 0.5206 0.5411 IR Inten -- 7.9394 2.6101 3.4068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 0.02 -0.09 -0.00 0.00 0.02 0.00 2 6 0.00 -0.00 0.03 -0.02 0.07 -0.00 0.05 0.13 0.00 3 6 0.01 -0.01 0.12 -0.09 0.10 0.01 -0.09 0.13 -0.02 4 6 0.01 0.01 0.08 -0.11 0.10 -0.00 -0.13 -0.01 0.02 5 6 0.01 0.02 -0.14 -0.19 0.13 -0.00 0.06 -0.15 -0.00 6 6 -0.01 0.01 0.12 -0.12 0.15 -0.01 0.19 -0.08 -0.01 7 6 -0.01 0.01 0.36 -0.10 0.20 -0.02 0.19 -0.02 0.02 8 7 -0.01 -0.00 -0.07 0.20 -0.13 0.02 -0.08 0.20 -0.01 9 1 0.17 -0.30 0.23 -0.06 -0.28 -0.25 0.13 0.42 0.19 10 1 0.12 -0.04 -0.45 0.48 0.07 0.23 -0.42 -0.01 -0.17 11 1 0.02 0.02 -0.47 -0.18 0.17 0.03 0.01 -0.36 -0.04 12 1 0.03 0.01 0.08 -0.07 0.11 0.02 -0.29 -0.06 0.03 13 1 0.02 -0.01 0.15 -0.14 0.15 0.04 -0.17 0.21 -0.05 14 9 0.25 -0.00 -0.04 0.20 -0.17 0.09 0.01 -0.13 0.10 15 9 -0.02 0.01 -0.14 -0.16 0.02 -0.00 -0.09 0.09 -0.00 16 9 -0.25 -0.00 -0.04 0.20 -0.18 -0.09 0.01 -0.13 -0.10 10 11 12 A A A Frequencies -- 470.3812 515.0022 530.4159 Red. masses -- 4.8520 6.1180 7.7030 Frc consts -- 0.6325 0.9561 1.2769 IR Inten -- 4.5723 12.4340 2.1156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 0.00 0.01 -0.15 -0.01 -0.08 -0.00 2 6 0.00 -0.00 -0.19 0.00 0.01 -0.12 -0.03 -0.15 -0.00 3 6 0.01 -0.01 -0.18 0.00 0.01 0.17 -0.24 -0.17 -0.00 4 6 0.00 -0.01 0.28 0.00 0.00 -0.13 -0.21 0.05 -0.00 5 6 -0.00 0.01 -0.18 0.01 -0.01 0.03 -0.13 0.05 0.00 6 6 -0.01 0.01 -0.16 0.00 -0.01 0.30 0.19 0.16 0.02 7 6 -0.01 0.00 0.22 0.01 -0.00 -0.04 0.09 -0.17 0.00 8 7 -0.00 -0.02 0.03 0.01 0.02 -0.04 0.28 0.30 0.01 9 1 0.13 0.05 0.17 -0.24 -0.15 -0.30 0.26 0.24 -0.01 10 1 0.09 0.06 0.15 -0.12 -0.10 -0.28 0.24 0.24 -0.19 11 1 -0.00 0.02 -0.11 0.02 -0.02 -0.34 -0.19 -0.25 -0.06 12 1 0.01 -0.01 0.76 -0.00 0.00 -0.43 -0.06 0.09 -0.02 13 1 0.01 -0.01 -0.14 -0.00 0.00 0.28 -0.23 -0.18 -0.02 14 9 -0.08 -0.09 -0.04 -0.02 -0.22 -0.09 0.04 0.06 -0.14 15 9 -0.00 -0.00 0.16 0.00 0.01 0.26 -0.06 -0.16 0.01 16 9 0.07 0.10 -0.03 0.02 0.20 -0.12 0.03 0.07 0.13 13 14 15 A A A Frequencies -- 569.8696 631.5674 656.5162 Red. masses -- 9.9527 4.0907 9.5726 Frc consts -- 1.9043 0.9614 2.4309 IR Inten -- 1.4965 36.4159 15.1031 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.17 0.01 -0.01 0.00 0.05 -0.21 0.06 -0.00 2 6 -0.04 -0.20 -0.01 -0.01 0.01 -0.26 -0.31 -0.01 0.02 3 6 -0.09 -0.30 -0.01 0.00 0.02 -0.07 -0.10 0.14 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.01 0.11 -0.02 0.40 -0.00 5 6 -0.10 0.13 -0.00 0.02 -0.00 -0.12 0.27 0.06 0.00 6 6 -0.00 0.12 0.00 -0.01 -0.02 0.29 0.05 -0.09 -0.03 7 6 -0.06 -0.20 -0.00 -0.00 -0.01 -0.08 -0.03 -0.33 0.00 8 7 0.15 0.07 0.01 0.02 0.02 0.01 -0.02 -0.11 -0.00 9 1 0.06 -0.06 -0.07 -0.31 -0.20 -0.34 0.01 -0.13 0.03 10 1 0.31 0.16 0.01 -0.13 -0.14 -0.35 0.05 -0.06 0.07 11 1 -0.10 0.10 0.01 0.03 -0.00 -0.57 0.23 -0.09 0.08 12 1 0.27 0.07 0.02 -0.02 0.00 0.14 -0.18 0.35 0.02 13 1 0.01 -0.41 0.00 0.01 0.00 0.09 0.20 -0.16 -0.01 14 9 -0.12 -0.07 0.25 -0.05 0.11 0.09 0.10 0.07 0.17 15 9 0.24 0.31 -0.01 0.00 -0.01 -0.07 0.03 -0.21 0.01 16 9 -0.11 -0.10 -0.24 0.06 -0.11 0.08 0.09 0.09 -0.19 16 17 18 A A A Frequencies -- 695.9087 733.1093 762.6367 Red. masses -- 1.8966 10.5223 1.9031 Frc consts -- 0.5412 3.3320 0.6522 IR Inten -- 19.7684 11.7438 66.5895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.18 -0.06 -0.00 0.00 -0.00 0.01 2 6 0.00 0.00 -0.17 -0.02 -0.04 -0.02 -0.01 -0.00 0.18 3 6 -0.01 -0.00 0.06 -0.14 0.07 0.01 0.00 0.02 -0.11 4 6 -0.00 0.01 -0.17 -0.10 0.40 0.03 0.00 0.01 -0.03 5 6 0.00 -0.00 0.03 0.10 0.12 0.01 0.01 -0.00 -0.10 6 6 0.01 0.00 -0.03 0.03 -0.03 0.03 -0.02 -0.01 0.07 7 6 0.00 -0.01 0.11 0.05 -0.22 -0.01 -0.00 -0.01 -0.07 8 7 -0.01 0.00 -0.02 -0.13 -0.18 -0.04 0.03 0.03 0.05 9 1 0.03 -0.01 0.04 -0.01 -0.13 0.11 -0.21 -0.14 -0.21 10 1 0.02 0.01 -0.01 0.00 -0.04 0.31 -0.11 -0.13 -0.36 11 1 -0.01 -0.01 0.52 0.06 -0.05 -0.11 -0.00 0.01 0.35 12 1 -0.01 -0.00 0.37 -0.11 0.40 -0.10 -0.03 -0.01 0.67 13 1 -0.01 -0.01 0.71 0.01 -0.06 -0.07 0.00 0.01 0.28 14 9 -0.02 0.02 0.01 -0.02 -0.15 -0.28 0.02 -0.03 -0.04 15 9 -0.00 0.00 -0.01 0.07 0.29 -0.00 0.01 0.02 0.01 16 9 0.02 -0.03 0.02 -0.02 -0.16 0.29 -0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 817.7637 865.0115 885.3370 Red. masses -- 2.0074 1.6626 2.8720 Frc consts -- 0.7909 0.7329 1.3263 IR Inten -- 256.7167 16.4904 14.5832 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.02 0.01 -0.01 0.07 0.03 0.01 2 6 0.06 -0.00 0.06 0.06 0.00 -0.03 0.17 -0.01 0.01 3 6 -0.02 -0.06 -0.08 -0.02 -0.04 0.11 -0.03 -0.07 -0.04 4 6 -0.01 0.01 -0.01 -0.01 0.03 0.01 -0.01 0.10 0.01 5 6 -0.02 0.03 -0.01 -0.02 0.03 -0.15 -0.11 0.11 0.07 6 6 0.05 0.04 0.14 0.02 0.01 0.07 0.03 -0.00 -0.10 7 6 0.05 0.03 -0.06 0.06 0.00 -0.01 0.16 -0.01 0.03 8 7 -0.08 -0.06 -0.12 -0.04 -0.03 -0.02 -0.07 -0.09 0.08 9 1 0.31 0.13 0.35 -0.03 -0.06 0.02 -0.32 -0.13 -0.24 10 1 0.15 0.20 0.61 -0.04 -0.02 0.03 -0.35 -0.33 -0.37 11 1 -0.03 -0.03 -0.20 -0.06 0.02 0.73 -0.10 0.11 -0.29 12 1 0.08 0.04 0.32 0.08 0.05 -0.00 0.26 0.19 -0.11 13 1 -0.04 -0.04 0.31 -0.03 -0.00 -0.62 -0.06 -0.04 0.27 14 9 -0.00 0.01 0.02 -0.01 0.01 0.02 -0.02 0.02 0.04 15 9 -0.03 -0.04 0.00 -0.02 -0.03 0.00 -0.06 -0.06 -0.00 16 9 -0.01 0.02 -0.03 -0.00 0.01 -0.01 -0.02 0.03 -0.04 22 23 24 A A A Frequencies -- 923.5065 975.1549 1042.6048 Red. masses -- 1.2858 6.3608 5.1021 Frc consts -- 0.6461 3.5638 3.2677 IR Inten -- 2.8688 12.2781 187.3041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 -0.02 0.00 0.16 0.47 -0.03 2 6 0.00 -0.00 -0.01 -0.00 -0.02 0.00 0.03 0.03 0.01 3 6 0.00 0.00 0.08 -0.23 -0.31 -0.01 -0.10 -0.02 -0.00 4 6 0.00 0.01 -0.11 -0.04 0.13 -0.01 0.03 -0.10 -0.00 5 6 -0.01 0.00 0.07 0.33 -0.09 0.02 0.15 0.01 0.01 6 6 -0.00 -0.00 -0.02 0.06 -0.04 -0.03 -0.09 0.03 -0.02 7 6 0.01 -0.00 -0.00 -0.14 0.42 0.01 -0.04 -0.09 -0.00 8 7 0.00 -0.00 0.01 0.00 -0.02 0.03 -0.02 0.04 0.01 9 1 -0.01 0.01 -0.01 -0.09 0.03 -0.10 -0.16 -0.26 -0.08 10 1 -0.02 -0.02 -0.02 -0.17 -0.15 -0.16 0.36 0.23 0.06 11 1 0.00 0.00 -0.43 0.28 -0.30 -0.02 0.24 0.32 -0.04 12 1 0.00 -0.00 0.71 0.02 0.13 0.03 -0.10 -0.15 0.00 13 1 0.01 0.01 -0.54 -0.06 -0.47 -0.04 -0.34 0.22 -0.00 14 9 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.07 -0.04 15 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.12 0.00 16 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.07 0.05 25 26 27 A A A Frequencies -- 1065.0066 1070.5348 1104.0956 Red. masses -- 3.5260 6.3279 2.3840 Frc consts -- 2.3564 4.2728 1.7122 IR Inten -- 128.7764 199.9031 65.1003 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.14 0.27 -0.12 0.16 0.53 -0.13 -0.14 -0.01 2 6 0.16 -0.09 -0.04 -0.14 0.10 -0.09 -0.01 0.05 0.00 3 6 -0.00 0.07 0.01 -0.02 -0.07 0.02 -0.16 -0.02 -0.00 4 6 -0.06 0.03 -0.00 0.06 -0.05 -0.00 0.04 -0.13 -0.00 5 6 0.11 -0.06 0.01 -0.08 0.06 -0.01 0.10 0.08 0.01 6 6 -0.09 0.05 -0.01 0.07 -0.04 0.04 0.01 0.05 -0.01 7 6 -0.04 -0.05 -0.01 0.04 0.04 -0.01 0.11 -0.02 0.00 8 7 -0.03 0.05 0.01 0.02 -0.04 -0.02 -0.05 -0.02 0.01 9 1 -0.22 -0.34 -0.11 0.18 0.27 0.10 -0.13 -0.19 -0.04 10 1 0.42 0.29 0.07 -0.33 -0.22 -0.03 0.10 0.05 0.02 11 1 0.08 -0.18 -0.06 -0.04 0.22 -0.02 0.24 0.59 -0.02 12 1 -0.44 -0.08 0.00 0.41 0.05 0.03 0.17 -0.10 0.00 13 1 -0.18 0.25 -0.04 0.11 -0.20 -0.08 -0.52 0.31 0.00 14 9 -0.02 0.01 -0.01 0.07 -0.11 -0.17 0.01 0.01 0.00 15 9 -0.02 -0.00 -0.02 0.02 -0.00 -0.04 0.04 0.04 0.00 16 9 -0.05 0.08 -0.11 -0.00 0.02 -0.08 0.01 0.01 0.01 28 29 30 A A A Frequencies -- 1140.9230 1178.1593 1235.4072 Red. masses -- 1.4547 1.2737 3.1144 Frc consts -- 1.1156 1.0417 2.8005 IR Inten -- 38.4487 5.8272 94.6882 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.00 0.04 -0.01 0.00 -0.00 0.03 0.00 2 6 0.02 -0.03 -0.00 0.01 -0.03 -0.00 -0.03 -0.05 -0.00 3 6 -0.00 0.01 0.00 -0.04 0.04 0.00 0.08 0.02 0.00 4 6 -0.04 -0.00 -0.00 0.06 0.03 0.00 -0.04 -0.10 -0.00 5 6 0.02 0.07 -0.00 -0.00 -0.03 -0.00 0.04 0.11 0.00 6 6 -0.01 -0.08 0.02 -0.05 -0.05 0.01 0.26 0.20 -0.01 7 6 -0.07 -0.01 -0.00 -0.06 -0.01 -0.00 -0.18 -0.02 0.00 8 7 0.07 -0.02 -0.02 0.04 0.01 -0.01 -0.04 -0.11 0.02 9 1 0.28 0.40 0.12 0.14 0.19 0.05 -0.09 -0.04 -0.04 10 1 -0.33 -0.23 -0.07 -0.10 -0.06 -0.02 -0.33 -0.26 -0.08 11 1 0.15 0.62 0.02 -0.06 -0.27 0.01 -0.09 -0.50 -0.00 12 1 -0.33 -0.09 0.00 0.64 0.21 0.01 -0.23 -0.16 -0.00 13 1 -0.07 0.08 -0.00 -0.44 0.43 0.00 -0.33 0.42 -0.00 14 9 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 15 9 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 9 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 1284.8540 1328.9984 1409.8770 Red. masses -- 5.0471 5.7589 2.7628 Frc consts -- 4.9090 5.9929 3.2356 IR Inten -- 307.7226 5.3888 6.3223 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 -0.14 -0.01 -0.09 -0.04 -0.00 0.02 -0.05 -0.00 2 6 -0.31 0.17 0.00 0.20 0.33 0.01 0.07 0.21 0.00 3 6 -0.05 0.04 -0.00 0.14 -0.15 -0.00 -0.09 -0.04 -0.00 4 6 0.02 -0.12 -0.00 -0.23 -0.02 -0.00 0.06 -0.07 -0.00 5 6 -0.01 0.03 0.00 0.04 0.13 0.01 0.08 0.06 0.00 6 6 0.13 -0.00 -0.01 0.10 -0.23 -0.01 -0.20 0.14 0.01 7 6 0.01 -0.02 -0.00 -0.26 -0.14 -0.01 0.01 -0.13 -0.00 8 7 -0.04 0.01 0.01 0.00 0.07 0.01 0.05 -0.05 -0.01 9 1 -0.16 -0.25 -0.06 -0.16 -0.25 -0.10 0.20 0.34 0.06 10 1 0.15 0.11 0.04 0.36 0.26 0.08 -0.29 -0.23 -0.08 11 1 0.01 0.06 -0.01 0.01 0.05 -0.01 -0.07 -0.60 -0.00 12 1 0.55 0.04 0.01 0.48 0.19 0.02 -0.16 -0.15 -0.00 13 1 0.30 -0.33 -0.00 0.01 -0.02 -0.01 0.18 -0.32 -0.00 14 9 -0.04 0.03 0.03 0.01 -0.00 -0.01 0.00 0.00 0.00 15 9 -0.06 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 16 9 -0.03 0.03 -0.03 0.01 -0.00 0.01 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 1453.5880 1569.2594 1590.3818 Red. masses -- 2.2616 4.5436 4.6405 Frc consts -- 2.8155 6.5923 6.9154 IR Inten -- 37.2104 45.4200 1.6042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.02 0.03 0.00 0.02 -0.00 0.00 2 6 0.13 -0.05 -0.00 -0.03 -0.20 -0.00 -0.13 0.06 0.00 3 6 -0.09 0.15 0.00 0.04 0.13 0.00 0.27 -0.17 0.00 4 6 -0.07 -0.04 -0.00 -0.26 -0.18 -0.01 -0.26 0.06 -0.00 5 6 0.02 -0.14 -0.00 0.16 0.28 0.01 0.08 -0.19 -0.00 6 6 0.06 0.14 0.00 -0.12 -0.10 0.01 -0.13 0.23 0.01 7 6 -0.10 -0.04 -0.00 0.14 0.09 0.00 0.13 -0.03 0.00 8 7 -0.00 -0.03 0.00 -0.01 -0.02 0.00 0.00 -0.05 0.01 9 1 0.00 0.05 -0.00 0.05 0.29 -0.02 0.07 0.30 -0.02 10 1 -0.11 -0.09 -0.04 0.20 0.05 -0.12 -0.03 -0.09 -0.15 11 1 0.17 0.37 0.01 -0.01 -0.46 -0.00 0.22 0.35 0.00 12 1 0.55 0.14 0.01 0.47 0.02 0.01 0.32 0.25 0.01 13 1 0.47 -0.39 -0.00 0.30 -0.11 0.00 -0.26 0.37 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 37 38 39 A A A Frequencies -- 1609.1026 3077.9840 3132.7024 Red. masses -- 1.1570 1.0862 1.0871 Frc consts -- 1.7650 6.0632 6.2856 IR Inten -- 59.1252 74.1171 32.9407 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 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.03 0.03 0.00 4 6 0.04 0.01 0.00 0.01 -0.01 -0.00 0.02 -0.07 -0.00 5 6 -0.02 -0.01 -0.00 -0.08 0.02 -0.00 0.02 -0.00 0.00 6 6 0.04 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.05 -0.06 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.03 0.66 -0.17 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.58 0.16 -0.40 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.02 0.01 0.01 0.95 -0.23 0.03 -0.19 0.04 -0.01 12 1 -0.06 -0.02 -0.00 -0.06 0.20 0.00 -0.24 0.81 0.01 13 1 -0.01 -0.01 -0.00 -0.03 -0.03 -0.00 -0.34 -0.35 -0.01 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 -- 3157.2406 3468.2982 3565.7473 Red. masses -- 1.0932 1.0474 1.0946 Frc consts -- 6.4203 7.4231 8.1999 IR Inten -- 69.2087 16.8969 2.7174 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 -0.05 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.01 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.01 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 7 -0.00 -0.00 0.00 -0.02 -0.04 0.04 0.06 -0.05 -0.02 9 1 0.00 -0.00 -0.00 0.54 -0.13 -0.42 -0.54 0.12 0.45 10 1 -0.00 0.00 -0.00 -0.31 0.63 -0.12 -0.29 0.61 -0.16 11 1 -0.07 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.14 0.46 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.61 0.62 0.02 -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 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 852.197962 2431.419779 2962.419169 X 0.999929 0.011182 -0.004159 Y -0.011211 0.999913 -0.006952 Z 0.004081 0.006998 0.999967 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10164 0.03562 0.02924 Rotational constants (GHZ): 2.11775 0.74226 0.60921 Zero-point vibrational energy 279760.4 (Joules/Mol) 66.86434 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.99 174.32 256.66 262.13 432.30 (Kelvin) 468.33 473.48 502.44 635.29 676.77 740.97 763.15 819.92 908.68 944.58 1001.26 1054.78 1097.26 1176.58 1244.56 1273.80 1328.72 1403.03 1500.08 1532.31 1540.26 1588.55 1641.53 1695.11 1777.48 1848.62 1912.13 2028.50 2091.39 2257.81 2288.20 2315.14 4428.53 4507.26 4542.57 4990.11 5130.32 Zero-point correction= 0.106555 (Hartree/Particle) Thermal correction to Energy= 0.115889 Thermal correction to Enthalpy= 0.116833 Thermal correction to Gibbs Free Energy= 0.071093 Sum of electronic and zero-point Energies= -624.124491 Sum of electronic and thermal Energies= -624.115157 Sum of electronic and thermal Enthalpies= -624.114213 Sum of electronic and thermal Free Energies= -624.159954 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.722 35.579 96.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.120 Rotational 0.889 2.981 30.197 Vibrational 70.944 29.617 24.953 Vibration 1 0.593 1.984 5.981 Vibration 2 0.609 1.932 3.082 Vibration 3 0.629 1.869 2.345 Vibration 4 0.630 1.864 2.306 Vibration 5 0.693 1.673 1.414 Vibration 6 0.710 1.624 1.282 Vibration 7 0.712 1.617 1.265 Vibration 8 0.726 1.577 1.170 Vibration 9 0.801 1.380 0.822 Vibration 10 0.827 1.316 0.736 Vibration 11 0.870 1.217 0.622 Vibration 12 0.885 1.183 0.586 Vibration 13 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.199386D-32 -32.700305 -75.295235 Total V=0 0.204928D+17 16.311600 37.558848 Vib (Bot) 0.282514D-46 -46.548960 -107.182942 Vib (Bot) 1 0.745023D+01 0.872169 2.008244 Vib (Bot) 2 0.168619D+01 0.226907 0.522473 Vib (Bot) 3 0.112655D+01 0.051751 0.119160 Vib (Bot) 4 0.110160D+01 0.042025 0.096767 Vib (Bot) 5 0.632781D+00 -0.198747 -0.457632 Vib (Bot) 6 0.575597D+00 -0.239882 -0.552348 Vib (Bot) 7 0.568098D+00 -0.245576 -0.565460 Vib (Bot) 8 0.528603D+00 -0.276871 -0.637518 Vib (Bot) 9 0.391026D+00 -0.407795 -0.938982 Vib (Bot) 10 0.358475D+00 -0.445541 -1.025897 Vib (Bot) 11 0.314857D+00 -0.501887 -1.155637 Vib (Bot) 12 0.301399D+00 -0.520858 -1.199321 Vib (Bot) 13 0.270106D+00 -0.568466 -1.308942 Vib (V=0) 0.290366D+03 2.462945 5.671141 Vib (V=0) 1 0.796698D+01 0.901294 2.075306 Vib (V=0) 2 0.225876D+01 0.353871 0.814817 Vib (V=0) 3 0.173252D+01 0.238679 0.549579 Vib (V=0) 4 0.170976D+01 0.232936 0.536356 Vib (V=0) 5 0.130648D+01 0.116103 0.267337 Vib (V=0) 6 0.126244D+01 0.101210 0.233045 Vib (V=0) 7 0.125679D+01 0.099264 0.228563 Vib (V=0) 8 0.122761D+01 0.089062 0.205072 Vib (V=0) 9 0.113474D+01 0.054898 0.126408 Vib (V=0) 10 0.111523D+01 0.047363 0.109058 Vib (V=0) 11 0.109088D+01 0.037776 0.086981 Vib (V=0) 12 0.108382D+01 0.034956 0.080488 Vib (V=0) 13 0.106829D+01 0.028690 0.066062 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.795767D+08 7.900786 18.192232 Rotational 0.886889D+06 5.947869 13.695475 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036550 -0.000061770 -0.000011335 2 6 -0.000068712 0.000000011 0.000013266 3 6 0.000026104 -0.000005442 0.000023501 4 6 0.000007784 0.000011744 -0.000033228 5 6 -0.000012384 -0.000008076 0.000006597 6 6 0.000004168 0.000007424 0.000046806 7 6 0.000030758 -0.000003370 -0.000042501 8 7 -0.000000875 -0.000001398 -0.000009662 9 1 0.000002405 -0.000001455 0.000002077 10 1 0.000000109 0.000000275 -0.000002913 11 1 -0.000000939 -0.000000140 0.000000647 12 1 0.000002076 0.000001484 -0.000000917 13 1 0.000005098 -0.000003120 -0.000002159 14 9 -0.000037475 0.000040660 -0.000017305 15 9 0.000005955 0.000004895 0.000012122 16 9 -0.000000622 0.000018278 0.000015003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068712 RMS 0.000021565 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056878 RMS 0.000011570 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 --- 0.00094 0.00479 0.01113 0.01593 0.01883 Eigenvalues --- 0.02077 0.02216 0.02668 0.02900 0.03237 Eigenvalues --- 0.03371 0.10722 0.11499 0.12012 0.12085 Eigenvalues --- 0.12303 0.13368 0.14653 0.18572 0.18938 Eigenvalues --- 0.19134 0.20629 0.21147 0.23311 0.23348 Eigenvalues --- 0.26434 0.29449 0.30058 0.30446 0.31603 Eigenvalues --- 0.33772 0.34409 0.34873 0.36137 0.40464 Eigenvalues --- 0.42587 0.43867 0.44270 0.44554 0.45194 Eigenvalues --- 0.49419 0.49700 Angle between quadratic step and forces= 74.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033846 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84268 0.00000 0.00000 0.00003 0.00003 2.84271 R2 2.57038 0.00006 0.00000 0.00026 0.00026 2.57064 R3 2.60017 0.00000 0.00000 -0.00004 -0.00004 2.60013 R4 2.57426 -0.00002 0.00000 -0.00015 -0.00015 2.57410 R5 2.66019 0.00002 0.00000 0.00012 0.00012 2.66031 R6 2.64278 -0.00004 0.00000 -0.00015 -0.00015 2.64264 R7 2.62118 -0.00002 0.00000 -0.00008 -0.00008 2.62110 R8 2.04914 0.00001 0.00000 0.00001 0.00001 2.04915 R9 2.63891 0.00002 0.00000 0.00008 0.00008 2.63899 R10 2.05193 0.00000 0.00000 0.00001 0.00001 2.05194 R11 2.64084 -0.00000 0.00000 -0.00005 -0.00005 2.64079 R12 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R13 2.66152 0.00003 0.00000 0.00012 0.00012 2.66165 R14 2.70719 -0.00001 0.00000 -0.00005 -0.00005 2.70714 R15 1.91727 0.00000 0.00000 0.00000 0.00000 1.91727 R16 1.91895 0.00000 0.00000 0.00000 0.00000 1.91896 A1 1.98692 -0.00001 0.00000 -0.00010 -0.00010 1.98682 A2 1.98031 -0.00002 0.00000 -0.00003 -0.00003 1.98028 A3 1.98662 -0.00001 0.00000 0.00005 0.00005 1.98667 A4 1.82809 0.00001 0.00000 -0.00001 -0.00001 1.82808 A5 1.83914 0.00001 0.00000 -0.00002 -0.00002 1.83912 A6 1.82628 0.00002 0.00000 0.00011 0.00011 1.82640 A7 2.06109 -0.00002 0.00000 -0.00008 -0.00008 2.06101 A8 2.03746 0.00001 0.00000 0.00008 0.00008 2.03753 A9 2.18457 0.00001 0.00000 0.00001 0.00001 2.18458 A10 2.06451 -0.00000 0.00000 -0.00002 -0.00002 2.06449 A11 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A12 2.09773 0.00000 0.00000 0.00001 0.00001 2.09774 A13 2.08700 0.00000 0.00000 0.00004 0.00004 2.08703 A14 2.09988 -0.00000 0.00000 -0.00001 -0.00001 2.09987 A15 2.09629 -0.00000 0.00000 -0.00002 -0.00002 2.09627 A16 2.09053 -0.00000 0.00000 -0.00002 -0.00002 2.09051 A17 2.08498 0.00000 0.00000 0.00001 0.00001 2.08499 A18 2.10766 0.00000 0.00000 0.00001 0.00001 2.10767 A19 2.15792 -0.00000 0.00000 -0.00002 -0.00002 2.15790 A20 2.06893 0.00002 0.00000 0.00011 0.00011 2.06905 A21 2.05586 -0.00001 0.00000 -0.00009 -0.00009 2.05578 A22 1.98152 0.00000 0.00000 0.00003 0.00003 1.98155 A23 1.97285 -0.00000 0.00000 0.00002 0.00002 1.97288 A24 1.87380 -0.00000 0.00000 -0.00002 -0.00002 1.87378 A25 1.92186 0.00000 0.00000 0.00005 0.00005 1.92191 D1 -2.11545 -0.00000 0.00000 0.00070 0.00070 -2.11475 D2 1.03783 -0.00000 0.00000 0.00062 0.00062 1.03845 D3 -0.02671 -0.00000 0.00000 0.00059 0.00059 -0.02612 D4 3.12657 -0.00000 0.00000 0.00052 0.00052 3.12709 D5 2.05941 0.00000 0.00000 0.00076 0.00076 2.06017 D6 -1.07049 0.00000 0.00000 0.00068 0.00068 -1.06980 D7 3.13676 -0.00000 0.00000 -0.00026 -0.00026 3.13650 D8 -0.00415 -0.00000 0.00000 -0.00024 -0.00024 -0.00439 D9 -0.01761 -0.00000 0.00000 -0.00018 -0.00018 -0.01778 D10 3.12467 -0.00000 0.00000 -0.00016 -0.00016 3.12452 D11 3.14061 0.00000 0.00000 0.00015 0.00015 3.14076 D12 0.01163 0.00000 0.00000 0.00007 0.00007 0.01170 D13 0.00150 0.00000 0.00000 0.00017 0.00017 0.00167 D14 -3.13293 0.00000 0.00000 0.00007 0.00007 -3.13287 D15 -3.14077 0.00000 0.00000 0.00015 0.00015 -3.14062 D16 0.00799 -0.00000 0.00000 0.00004 0.00004 0.00803 D17 0.01869 -0.00000 0.00000 -0.00007 -0.00007 0.01862 D18 -3.11746 -0.00000 0.00000 -0.00004 -0.00004 -3.11751 D19 -3.13005 -0.00000 0.00000 0.00004 0.00004 -3.13002 D20 0.01698 0.00000 0.00000 0.00006 0.00006 0.01704 D21 -0.02543 0.00000 0.00000 -0.00004 -0.00004 -0.02547 D22 -3.13347 -0.00000 0.00000 -0.00008 -0.00008 -3.13355 D23 3.11065 -0.00000 0.00000 -0.00007 -0.00007 3.11058 D24 0.00261 -0.00000 0.00000 -0.00011 -0.00011 0.00251 D25 0.01015 0.00000 0.00000 0.00005 0.00005 0.01020 D26 3.11843 0.00000 0.00000 0.00009 0.00009 3.11851 D27 -0.79931 -0.00000 0.00000 0.00003 0.00003 -0.79928 D28 -2.92220 -0.00000 0.00000 -0.00003 -0.00003 -2.92223 D29 2.37386 -0.00000 0.00000 -0.00001 -0.00001 2.37385 D30 0.25097 -0.00000 0.00000 -0.00006 -0.00006 0.25091 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001323 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-2.343140D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3602 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.3759 -DE/DX = 0.0 ! ! R4 R(1,16) 1.3622 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4077 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3985 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3871 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0858 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4084 -DE/DX = 0.0 ! ! R14 R(6,8) 1.4326 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0146 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0155 -DE/DX = 0.0 ! ! A1 A(2,1,14) 113.8419 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.4631 -DE/DX = 0.0 ! ! A3 A(2,1,16) 113.8247 -DE/DX = 0.0 ! ! A4 A(14,1,15) 104.7418 -DE/DX = 0.0 ! ! A5 A(14,1,16) 105.3747 -DE/DX = 0.0 ! ! A6 A(15,1,16) 104.6383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0918 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.7376 -DE/DX = 0.0 ! ! A9 A(3,2,7) 125.1669 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.288 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.5209 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.1911 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.576 -DE/DX = 0.0 ! ! A14 A(3,4,12) 120.3141 -DE/DX = 0.0 ! ! A15 A(5,4,12) 120.1086 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7784 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.4607 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.7602 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.6398 -DE/DX = 0.0 ! ! A20 A(5,6,8) 118.5412 -DE/DX = 0.0 ! ! A21 A(7,6,8) 117.7923 -DE/DX = 0.0 ! ! A22 A(2,7,6) 113.5328 -DE/DX = 0.0 ! ! A23 A(6,8,9) 113.0362 -DE/DX = 0.0 ! ! A24 A(6,8,10) 107.3608 -DE/DX = 0.0 ! ! A25 A(9,8,10) 110.1145 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -121.2065 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 59.4634 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -1.5304 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 179.1395 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 117.9958 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -61.3343 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.7231 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -0.2376 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -1.0087 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) 179.0305 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.9437 -DE/DX = 0.0 ! ! D12 D(3,2,7,6) 0.6666 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0859 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -179.5037 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -179.9528 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.4576 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 1.0707 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -178.6176 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) -179.3388 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 0.9729 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -1.457 -DE/DX = 0.0 ! ! D22 D(4,5,6,8) -179.5345 -DE/DX = 0.0 ! ! D23 D(11,5,6,7) 178.2272 -DE/DX = 0.0 ! ! D24 D(11,5,6,8) 0.1496 -DE/DX = 0.0 ! ! D25 D(5,6,7,2) 0.5818 -DE/DX = 0.0 ! ! D26 D(8,6,7,2) 178.6728 -DE/DX = 0.0 ! ! D27 D(5,6,8,9) -45.7972 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -167.4297 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) 136.012 -DE/DX = 0.0 ! ! D30 D(7,6,8,10) 14.3795 -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 0.118949D+01 0.302339D+01 0.100849D+02 x 0.112388D+01 0.285661D+01 0.952862D+01 y -0.308883D+00 -0.785103D+00 -0.261882D+01 z 0.237458D+00 0.603558D+00 0.201325D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.115117D+03 0.170586D+02 0.189802D+02 aniso 0.606660D+02 0.898977D+01 0.100025D+02 xx 0.136769D+03 0.202670D+02 0.225501D+02 yx 0.753293D+01 0.111627D+01 0.124201D+01 yy 0.763687D+02 0.113167D+02 0.125915D+02 zx -0.619694D+01 -0.918291D+00 -0.102174D+01 zy 0.617148D+00 0.914520D-01 0.101754D+00 zz 0.132213D+03 0.195920D+02 0.217990D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.26804254 -0.03218478 -0.03399412 6 -2.93261663 0.79754000 0.50676961 6 -3.45361184 1.86460657 2.88722008 6 -5.90568632 2.64248789 3.39001354 6 -7.76991326 2.34700009 1.54578528 6 -7.15934358 1.23362966 -0.76973594 6 -4.70975554 0.41411546 -1.41131849 7 -9.10611164 0.97258903 -2.63274958 1 -10.74650393 0.28916871 -1.91305870 1 -8.44150117 -0.20509357 -3.99427241 1 -9.68623286 2.99863024 1.92875088 1 -6.37346019 3.48775256 5.20029873 1 -1.99156997 2.08381394 4.30615487 9 0.78822889 1.12743268 -2.07027561 9 1.37933104 0.43616899 1.92245154 9 -0.03676916 -2.55527334 -0.48933763 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.118949D+01 0.302339D+01 0.100849D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.118949D+01 0.302339D+01 0.100849D+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 0.115117D+03 0.170586D+02 0.189802D+02 aniso 0.606660D+02 0.898977D+01 0.100025D+02 xx 0.133721D+03 0.198155D+02 0.220477D+02 yx -0.813891D+01 -0.120606D+01 -0.134192D+01 yy 0.852133D+02 0.126273D+02 0.140498D+02 zx 0.104145D+02 0.154327D+01 0.171712D+01 zy 0.191852D+02 0.284295D+01 0.316321D+01 zz 0.126416D+03 0.187330D+02 0.208432D+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) meta benzyne + NH2 anion\\-1,1\C,-0.0 567687774,-0.0404127541,0.1260037297\C,-0.0573369606,0.0112853501,1.62 9395927\C,1.1778075803,0.1607164037,2.2879863748\C,1.181413036,0.21473 85136,3.6739965179\C,-0.0250434728,0.1188236113,4.3706563208\C,-1.2206 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KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 49 minutes 9.8 seconds. Elapsed time: 0 days 0 hours 49 minutes 19.9 seconds. File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 10:32:34 2024.