Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/324368/Gau-85919.inp" -scrdir="/scratch/webmo-1704971/324368/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 85920. 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 2-Feb-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; -------------------------- C5H3N4F 6-fluoro-9H-purine -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 N 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 4 D7 0 N 5 B10 4 A9 3 D8 0 F 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.4245 B2 1.42435 B3 1.42432 B4 1.4245 B5 1.42417 B6 1.42435 B7 1.42439 B8 1.08972 B9 1.06999 B10 1.42435 B11 1.49 B12 1.08988 A1 120.0048 A2 119.99229 A3 120.00291 A4 108.00588 A5 107.98755 A6 108.01426 A7 119.99026 A8 120.00276 A9 120.0048 A10 120.00291 A11 120.0048 D1 0. D2 0. D3 -180. D4 0. D5 0. D6 180. D7 180. D8 0. D9 180. D10 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,11) 1.4243 estimate D2E/DX2 ! ! R3 R(1,13) 1.0899 estimate D2E/DX2 ! ! R4 R(2,3) 1.4243 estimate D2E/DX2 ! ! R5 R(3,4) 1.4243 estimate D2E/DX2 ! ! R6 R(3,12) 1.49 estimate D2E/DX2 ! ! R7 R(4,5) 1.4245 estimate D2E/DX2 ! ! R8 R(4,8) 1.4241 estimate D2E/DX2 ! ! R9 R(5,6) 1.4242 estimate D2E/DX2 ! ! R10 R(5,11) 1.4243 estimate D2E/DX2 ! ! R11 R(6,7) 1.4244 estimate D2E/DX2 ! ! R12 R(6,10) 1.07 estimate D2E/DX2 ! ! R13 R(7,8) 1.4244 estimate D2E/DX2 ! ! R14 R(7,9) 1.0897 estimate D2E/DX2 ! ! A1 A(2,1,11) 120.0029 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.0048 estimate D2E/DX2 ! ! A3 A(11,1,13) 119.9923 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0048 estimate D2E/DX2 ! ! A5 A(2,3,4) 119.9923 estimate D2E/DX2 ! ! A6 A(2,3,12) 120.0048 estimate D2E/DX2 ! ! A7 A(4,3,12) 120.0029 estimate D2E/DX2 ! ! A8 A(3,4,5) 120.0029 estimate D2E/DX2 ! ! A9 A(3,4,8) 131.9942 estimate D2E/DX2 ! ! A10 A(5,4,8) 108.0029 estimate D2E/DX2 ! ! A11 A(4,5,6) 108.0059 estimate D2E/DX2 ! ! A12 A(4,5,11) 120.0048 estimate D2E/DX2 ! ! A13 A(6,5,11) 131.9893 estimate D2E/DX2 ! ! A14 A(5,6,7) 107.9876 estimate D2E/DX2 ! ! A15 A(5,6,10) 120.0028 estimate D2E/DX2 ! ! A16 A(7,6,10) 132.0097 estimate D2E/DX2 ! ! A17 A(6,7,8) 108.0143 estimate D2E/DX2 ! ! A18 A(6,7,9) 119.9903 estimate D2E/DX2 ! ! A19 A(8,7,9) 131.9955 estimate D2E/DX2 ! ! A20 A(4,8,7) 107.9894 estimate D2E/DX2 ! ! A21 A(1,11,5) 119.9923 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,11,5) 0.0 estimate D2E/DX2 ! ! D4 D(13,1,11,5) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,3,4,8) -180.0 estimate D2E/DX2 ! ! D9 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(12,3,4,8) 0.0 estimate D2E/DX2 ! ! D11 D(3,4,5,6) -180.0 estimate D2E/DX2 ! ! D12 D(3,4,5,11) 0.0 estimate D2E/DX2 ! ! D13 D(8,4,5,6) 0.0 estimate D2E/DX2 ! ! D14 D(8,4,5,11) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(5,4,8,7) 0.0 estimate D2E/DX2 ! ! D17 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,10) 180.0 estimate D2E/DX2 ! ! D19 D(11,5,6,7) -180.0 estimate D2E/DX2 ! ! D20 D(11,5,6,10) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,11,1) 0.0 estimate D2E/DX2 ! ! D22 D(6,5,11,1) 180.0 estimate D2E/DX2 ! ! D23 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D24 D(5,6,7,9) 180.0 estimate D2E/DX2 ! ! D25 D(10,6,7,8) 180.0 estimate D2E/DX2 ! ! D26 D(10,6,7,9) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,4) 0.0 estimate D2E/DX2 ! ! D28 D(9,7,8,4) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.424499 3 6 0 1.233461 0.000000 2.136775 4 6 0 2.466921 0.000000 1.424553 5 6 0 2.466921 0.000000 0.000054 6 7 0 3.821346 -0.000000 -0.440179 7 6 0 4.658426 -0.000000 0.712241 8 7 0 3.821346 -0.000000 1.864709 9 1 0 5.742171 -0.000000 0.598274 10 1 0 4.043753 -0.000000 -1.486802 11 7 0 1.233461 0.000000 -0.712222 12 9 0 1.233461 0.000000 3.626774 13 1 0 -0.943820 0.000000 -0.545020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.424499 0.000000 3 C 2.467232 1.424347 0.000000 4 C 2.848693 2.466921 1.424319 0.000000 5 C 2.466921 2.848639 2.467185 1.424499 0.000000 6 N 3.846614 4.252024 3.652101 2.304711 1.424174 7 C 4.712560 4.712563 3.709405 2.304361 2.304323 8 N 4.252038 3.846618 2.602147 1.424150 2.304648 9 H 5.773253 5.801308 4.763974 3.377868 3.329433 10 H 4.308424 4.982731 4.585636 3.310950 2.167289 11 N 1.424319 2.467185 2.848998 2.467232 1.424347 12 F 3.830785 2.524172 1.489999 2.524124 3.830734 13 H 1.089883 2.183988 3.454357 3.938576 3.454022 6 7 8 9 10 6 N 0.000000 7 C 1.424351 0.000000 8 N 2.304888 1.424389 0.000000 9 H 2.183564 1.089720 2.300744 0.000000 10 H 1.069993 2.283334 3.358882 2.689269 0.000000 11 N 2.602145 3.709378 3.652085 4.695303 2.915084 12 F 4.820504 4.497209 3.130818 5.431416 5.834930 13 H 4.766319 5.741592 5.339813 6.783038 5.075711 11 12 13 11 N 0.000000 12 F 4.338997 0.000000 13 H 2.183692 4.705786 0.000000 Stoichiometry C5H3FN4 Framework group CS[SG(C5H3FN4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.100438 -1.025812 -0.000000 2 7 0 2.100438 0.398687 -0.000000 3 6 0 0.866978 1.110964 -0.000000 4 6 0 -0.366483 0.398742 0.000000 5 6 0 -0.366483 -1.025757 0.000000 6 7 0 -1.720907 -1.465990 0.000000 7 6 0 -2.557988 -0.313570 0.000000 8 7 0 -1.720907 0.838897 0.000000 9 1 0 -3.641732 -0.427537 0.000000 10 1 0 -1.943314 -2.512614 0.000000 11 7 0 0.866978 -1.738034 -0.000000 12 9 0 0.866978 2.600963 -0.000000 13 1 0 3.044259 -1.570832 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0948108 1.3913459 0.8360515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 205 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 288 basis functions, 444 primitive gaussians, 308 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 474.9247441482 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 8.96D-06 NBF= 205 83 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 205 83 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -511.251774832 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0076 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.70097 -14.42534 -14.36327 -14.35956 -14.35266 Alpha occ. eigenvalues -- -10.34619 -10.30248 -10.29915 -10.29171 -10.25594 Alpha occ. eigenvalues -- -1.19523 -1.03246 -0.95912 -0.89904 -0.86911 Alpha occ. eigenvalues -- -0.79385 -0.69570 -0.66753 -0.64675 -0.58752 Alpha occ. eigenvalues -- -0.55580 -0.52142 -0.50473 -0.48360 -0.47838 Alpha occ. eigenvalues -- -0.47411 -0.44806 -0.41278 -0.39269 -0.34749 Alpha occ. eigenvalues -- -0.34267 -0.31044 -0.30238 -0.27546 -0.27301 Alpha virt. eigenvalues -- -0.09428 -0.05948 -0.02608 -0.02582 0.00048 Alpha virt. eigenvalues -- 0.00700 0.01548 0.03307 0.03895 0.04856 Alpha virt. eigenvalues -- 0.05949 0.06345 0.06596 0.08230 0.09067 Alpha virt. eigenvalues -- 0.09566 0.09699 0.11002 0.11439 0.11889 Alpha virt. eigenvalues -- 0.12889 0.13265 0.13693 0.14179 0.14665 Alpha virt. eigenvalues -- 0.16329 0.16991 0.18265 0.18636 0.18815 Alpha virt. eigenvalues -- 0.19418 0.20320 0.20579 0.21357 0.22023 Alpha virt. eigenvalues -- 0.22642 0.23550 0.23724 0.24037 0.24406 Alpha virt. eigenvalues -- 0.26178 0.26659 0.27231 0.27989 0.29713 Alpha virt. eigenvalues -- 0.30071 0.30763 0.32659 0.32855 0.33683 Alpha virt. eigenvalues -- 0.34620 0.35762 0.37483 0.39032 0.41194 Alpha virt. eigenvalues -- 0.44773 0.47382 0.48068 0.49495 0.50969 Alpha virt. eigenvalues -- 0.51063 0.51889 0.53130 0.54756 0.56371 Alpha virt. eigenvalues -- 0.57374 0.59053 0.60664 0.62632 0.63334 Alpha virt. eigenvalues -- 0.63738 0.64944 0.66434 0.67636 0.69330 Alpha virt. eigenvalues -- 0.72189 0.73094 0.73769 0.74528 0.76772 Alpha virt. eigenvalues -- 0.76856 0.77993 0.78931 0.78942 0.82048 Alpha virt. eigenvalues -- 0.82232 0.84013 0.85563 0.86563 0.86962 Alpha virt. eigenvalues -- 0.87909 0.89561 0.89966 0.90673 0.92380 Alpha virt. eigenvalues -- 0.92978 0.93245 0.93902 0.95888 0.97212 Alpha virt. eigenvalues -- 1.00528 1.04227 1.08800 1.14275 1.15742 Alpha virt. eigenvalues -- 1.18296 1.19107 1.21361 1.24618 1.25374 Alpha virt. eigenvalues -- 1.26859 1.28491 1.29509 1.31426 1.32164 Alpha virt. eigenvalues -- 1.36471 1.37015 1.38477 1.40364 1.41689 Alpha virt. eigenvalues -- 1.44167 1.45329 1.45727 1.47099 1.48081 Alpha virt. eigenvalues -- 1.49890 1.50296 1.51412 1.55668 1.59619 Alpha virt. eigenvalues -- 1.65741 1.67019 1.74050 1.75436 1.78090 Alpha virt. eigenvalues -- 1.79376 1.80589 1.82760 1.85493 1.87470 Alpha virt. eigenvalues -- 1.89028 1.92989 1.96305 1.96928 1.98780 Alpha virt. eigenvalues -- 2.00349 2.07900 2.11743 2.15066 2.20970 Alpha virt. eigenvalues -- 2.24549 2.31356 2.35991 2.37428 2.41819 Alpha virt. eigenvalues -- 2.46776 2.49608 2.56920 2.66422 2.70564 Alpha virt. eigenvalues -- 2.71573 2.73115 2.74171 2.77346 2.80042 Alpha virt. eigenvalues -- 2.84684 2.89246 2.93632 3.08088 3.11590 Alpha virt. eigenvalues -- 3.13855 3.15532 3.25733 3.26097 3.26865 Alpha virt. eigenvalues -- 3.30518 3.31256 3.31483 3.33066 3.36684 Alpha virt. eigenvalues -- 3.38629 3.40009 3.41588 3.42232 3.45286 Alpha virt. eigenvalues -- 3.47903 3.49702 3.53752 3.54428 3.55265 Alpha virt. eigenvalues -- 3.58351 3.59899 3.65490 3.68756 3.74985 Alpha virt. eigenvalues -- 3.78156 3.81858 3.82701 3.84130 3.86870 Alpha virt. eigenvalues -- 3.89784 3.91153 3.92752 3.93548 3.98647 Alpha virt. eigenvalues -- 4.15758 4.27645 4.42609 4.49292 4.57819 Alpha virt. eigenvalues -- 4.80898 4.84645 4.85976 4.88131 4.92463 Alpha virt. eigenvalues -- 4.95904 4.98154 4.99692 5.02892 5.04005 Alpha virt. eigenvalues -- 5.07804 5.10289 5.10458 5.13773 5.19014 Alpha virt. eigenvalues -- 5.23718 5.24480 5.27638 5.30079 5.34527 Alpha virt. eigenvalues -- 5.36637 5.40660 5.48055 5.56873 5.66517 Alpha virt. eigenvalues -- 6.32310 6.42618 6.59166 9.06054 9.10708 Alpha virt. eigenvalues -- 9.19270 9.40609 9.62508 23.67598 23.81383 Alpha virt. eigenvalues -- 23.86817 23.93974 23.96096 35.48424 35.55323 Alpha virt. eigenvalues -- 35.58378 35.68322 66.81523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942495 0.325673 -0.172065 0.195658 -0.270634 -0.006263 2 N 0.325673 6.747605 0.360871 0.020451 -0.056255 0.003638 3 C -0.172065 0.360871 6.360991 0.204885 -0.882438 0.020123 4 C 0.195658 0.020451 0.204885 6.845735 -1.917946 0.088431 5 C -0.270634 -0.056255 -0.882438 -1.917946 8.448136 0.165265 6 N -0.006263 0.003638 0.020123 0.088431 0.165265 6.534140 7 C 0.002319 -0.006463 0.009150 -0.101562 -0.199606 0.279024 8 N -0.003348 0.010273 -0.329316 0.254965 0.288428 0.007617 9 H 0.000456 0.000001 0.002746 0.027342 -0.005900 -0.045920 10 H -0.000243 -0.000417 0.009945 0.041342 -0.088064 0.361431 11 N 0.363324 0.023345 -0.005006 0.007271 0.292444 -0.025243 12 F 0.010973 -0.007306 0.234908 -0.138508 0.013104 -0.000873 13 H 0.424050 -0.047571 0.001593 -0.001231 0.017060 -0.000502 7 8 9 10 11 12 1 C 0.002319 -0.003348 0.000456 -0.000243 0.363324 0.010973 2 N -0.006463 0.010273 0.000001 -0.000417 0.023345 -0.007306 3 C 0.009150 -0.329316 0.002746 0.009945 -0.005006 0.234908 4 C -0.101562 0.254965 0.027342 0.041342 0.007271 -0.138508 5 C -0.199606 0.288428 -0.005900 -0.088064 0.292444 0.013104 6 N 0.279024 0.007617 -0.045920 0.361431 -0.025243 -0.000873 7 C 5.113453 0.293138 0.413437 -0.015072 0.002430 0.008759 8 N 0.293138 6.900101 -0.040367 -0.004455 0.010199 0.014449 9 H 0.413437 -0.040367 0.490891 -0.000161 0.000440 0.000005 10 H -0.015072 -0.004455 -0.000161 0.403472 0.012451 0.000008 11 N 0.002430 0.010199 0.000440 0.012451 6.768243 0.004273 12 F 0.008759 0.014449 0.000005 0.000008 0.004273 9.135687 13 H 0.000307 0.000362 0.000000 -0.000021 -0.053942 -0.000197 13 1 C 0.424050 2 N -0.047571 3 C 0.001593 4 C -0.001231 5 C 0.017060 6 N -0.000502 7 C 0.000307 8 N 0.000362 9 H 0.000000 10 H -0.000021 11 N -0.053942 12 F -0.000197 13 H 0.506114 Mulliken charges: 1 1 C 0.187606 2 N -0.373846 3 C 0.183613 4 C 0.473168 5 C 0.196405 6 N -0.380867 7 C 0.200686 8 N -0.402047 9 H 0.157030 10 H 0.279784 11 N -0.400229 12 F -0.275281 13 H 0.153978 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.341584 2 N -0.373846 3 C 0.183613 4 C 0.473168 5 C 0.196405 6 N -0.101083 7 C 0.357716 8 N -0.402047 11 N -0.400229 12 F -0.275281 Electronic spatial extent (au): = 1251.3091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2709 Y= -4.8603 Z= -0.0000 Tot= 5.8584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0140 YY= -60.6860 ZZ= -57.6658 XY= 5.0758 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7746 YY= -5.8974 ZZ= -2.8772 XY= 5.0758 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.1198 YYY= -7.7917 ZZZ= 0.0000 XYY= -13.9921 XXY= -35.5485 XXZ= 0.0000 XZZ= 2.3116 YZZ= 6.4215 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -758.9698 YYYY= -638.3073 ZZZZ= -59.8467 XXXY= -43.7649 XXXZ= 0.0000 YYYX= 7.9933 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -231.6279 XXZZ= -175.2601 YYZZ= -116.6537 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.1371 N-N= 4.749247441482D+02 E-N=-2.145097696849D+03 KE= 5.074172503398D+02 Symmetry A' KE= 4.872505230708D+02 Symmetry A" KE= 2.016672726899D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.113864192 -0.000000001 0.050675328 2 7 0.053239762 -0.000000000 0.009271536 3 6 -0.047936568 0.000000000 -0.017716999 4 6 0.044433853 -0.000000000 0.003630546 5 6 -0.065531012 0.000000000 -0.004292083 6 7 -0.024180791 0.000000000 -0.012468310 7 6 -0.103646707 0.000000001 0.029538889 8 7 0.040458445 -0.000000000 -0.050764013 9 1 -0.008788924 0.000000000 0.009930484 10 1 -0.002796648 0.000000000 0.044474736 11 7 -0.000776770 0.000000000 0.020302786 12 9 -0.005971449 -0.000000000 -0.087139727 13 1 0.007632619 -0.000000000 0.004556827 ------------------------------------------------------------------- Cartesian Forces: Max 0.113864192 RMS 0.037285212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108054281 RMS 0.032558086 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01369 0.01369 0.01369 0.01371 0.01371 Eigenvalues --- 0.01447 0.01483 0.01606 0.01653 0.01668 Eigenvalues --- 0.16000 0.16000 0.16000 0.22730 0.23233 Eigenvalues --- 0.24750 0.25000 0.25000 0.25000 0.33450 Eigenvalues --- 0.34826 0.34845 0.36088 0.37231 0.38235 Eigenvalues --- 0.39329 0.40022 0.41795 0.41807 0.41812 Eigenvalues --- 0.41816 0.41818 0.41837 RFO step: Lambda=-1.33561847D-01 EMin= 1.36889184D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.05962597 RMS(Int)= 0.00074145 Iteration 2 RMS(Cart)= 0.00067744 RMS(Int)= 0.00014531 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00014531 ClnCor: largest displacement from symmetrization is 2.77D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.05933 0.00000 -0.06351 -0.06332 2.62859 R2 2.69157 -0.07962 0.00000 -0.08405 -0.08390 2.60768 R3 2.05958 -0.00889 0.00000 -0.01057 -0.01057 2.04901 R4 2.69162 -0.10805 0.00000 -0.11272 -0.11270 2.57893 R5 2.69157 -0.04519 0.00000 -0.04557 -0.04572 2.64585 R6 2.81569 -0.08714 0.00000 -0.10668 -0.10668 2.70901 R7 2.69191 -0.02760 0.00000 -0.02463 -0.02509 2.66682 R8 2.69125 -0.03612 0.00000 -0.03711 -0.03729 2.65396 R9 2.69130 -0.06129 0.00000 -0.06265 -0.06265 2.62865 R10 2.69162 -0.08500 0.00000 -0.08779 -0.08782 2.60380 R11 2.69163 -0.03222 0.00000 -0.03506 -0.03478 2.65686 R12 2.02199 -0.04408 0.00000 -0.04993 -0.04993 1.97206 R13 2.69171 -0.09219 0.00000 -0.09772 -0.09754 2.59417 R14 2.05927 -0.00978 0.00000 -0.01163 -0.01163 2.04765 A1 2.09445 0.04550 0.00000 0.06876 0.06901 2.16345 A2 2.09448 -0.02289 0.00000 -0.03464 -0.03476 2.05971 A3 2.09426 -0.02262 0.00000 -0.03412 -0.03424 2.06002 A4 2.09448 -0.01754 0.00000 -0.03115 -0.03096 2.06352 A5 2.09426 0.01289 0.00000 0.02075 0.02055 2.11481 A6 2.09448 -0.01485 0.00000 -0.02294 -0.02283 2.07165 A7 2.09445 0.00196 0.00000 0.00218 0.00228 2.09673 A8 2.09445 -0.02690 0.00000 -0.03719 -0.03737 2.05708 A9 2.30373 0.00460 0.00000 0.00238 0.00283 2.30657 A10 1.88501 0.02231 0.00000 0.03481 0.03454 1.91954 A11 1.88506 -0.01898 0.00000 -0.02542 -0.02560 1.85946 A12 2.09448 0.02893 0.00000 0.04452 0.04440 2.13888 A13 2.30365 -0.00995 0.00000 -0.01910 -0.01880 2.28485 A14 1.88474 -0.00777 0.00000 -0.01298 -0.01279 1.87195 A15 2.09444 0.01047 0.00000 0.01934 0.01924 2.11368 A16 2.30400 -0.00269 0.00000 -0.00635 -0.00645 2.29755 A17 1.88520 0.03254 0.00000 0.04804 0.04839 1.93360 A18 2.09423 -0.00705 0.00000 -0.00602 -0.00620 2.08803 A19 2.30376 -0.02549 0.00000 -0.04202 -0.04220 2.26156 A20 1.88477 -0.02810 0.00000 -0.04445 -0.04454 1.84023 A21 2.09426 -0.04288 0.00000 -0.06570 -0.06563 2.02863 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.108054 0.000450 NO RMS Force 0.032558 0.000300 NO Maximum Displacement 0.185339 0.001800 NO RMS Displacement 0.059708 0.001200 NO Predicted change in Energy=-6.061943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098077 0.000000 0.034310 2 7 0 0.067235 0.000000 1.424958 3 6 0 1.255001 -0.000000 2.097004 4 6 0 2.475661 -0.000000 1.411195 5 6 0 2.439531 -0.000000 0.000436 6 7 0 3.762424 -0.000000 -0.429557 7 6 0 4.574082 -0.000000 0.718442 8 7 0 3.807388 -0.000000 1.857164 9 1 0 5.652431 -0.000000 0.612219 10 1 0 3.998929 -0.000000 -1.445973 11 7 0 1.259476 -0.000000 -0.710903 12 9 0 1.234862 -0.000000 3.530411 13 1 0 -0.847651 0.000000 -0.496049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.390990 0.000000 3 C 2.364991 1.364710 0.000000 4 C 2.747493 2.408465 1.400123 0.000000 5 C 2.341699 2.767137 2.408051 1.411222 0.000000 6 N 3.693590 4.134446 3.559590 2.245913 1.391021 7 C 4.527985 4.561889 3.593985 2.209813 2.252074 8 N 4.133011 3.765043 2.563631 1.404416 2.306181 9 H 5.584337 5.644019 4.641333 3.275703 3.270628 10 H 4.172276 4.868312 4.481275 3.237863 2.126928 11 N 1.379923 2.446086 2.807911 2.445896 1.377873 12 F 3.676275 2.407548 1.433548 2.455740 3.729873 13 H 1.084289 2.127741 3.338423 3.831708 3.324464 6 7 8 9 10 6 N 0.000000 7 C 1.405948 0.000000 8 N 2.287162 1.372773 0.000000 9 H 2.158107 1.083568 2.225774 0.000000 10 H 1.043569 2.239529 3.308685 2.640118 0.000000 11 N 2.518711 3.609659 3.617571 4.587887 2.836359 12 F 4.697863 4.365496 3.068819 5.294408 5.692492 13 H 4.610555 5.556093 5.216033 6.593886 4.938795 11 12 13 11 N 0.000000 12 F 4.241385 0.000000 13 H 2.118052 4.533126 0.000000 Stoichiometry C5H3FN4 Framework group CS[SG(C5H3FN4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792552 -2.086665 -0.000000 2 7 0 1.766278 -1.093332 -0.000000 3 6 0 1.359535 0.209356 -0.000000 4 6 0 -0.000000 0.544035 0.000000 5 6 0 -0.938628 -0.509780 -0.000000 6 7 0 -2.197756 0.081437 0.000000 7 6 0 -2.004581 1.474051 0.000000 8 7 0 -0.666399 1.780278 0.000000 9 1 0 -2.863858 2.134175 0.000000 10 1 0 -3.065525 -0.498230 0.000000 11 7 0 -0.564387 -1.835855 -0.000000 12 9 0 2.354701 1.241201 0.000000 13 1 0 1.119654 -3.120438 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2073593 1.4719932 0.8830950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 205 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 288 basis functions, 444 primitive gaussians, 308 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 487.4156064522 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 7.80D-06 NBF= 205 83 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 205 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324368/Gau-85920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.929742 -0.000000 0.000000 0.368213 Ang= 43.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (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') 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) = -511.313602294 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064977230 -0.000000000 0.026929421 2 7 0.036800191 -0.000000000 0.002530453 3 6 -0.037399091 0.000000000 0.004255673 4 6 0.029611801 -0.000000000 0.008477706 5 6 -0.042948548 0.000000000 -0.002620839 6 7 -0.012920920 0.000000000 -0.009787163 7 6 -0.060556503 0.000000000 0.021933481 8 7 0.027566594 -0.000000000 -0.043357385 9 1 -0.003905168 0.000000000 0.007422638 10 1 0.000620500 0.000000000 0.028169275 11 7 -0.001633914 0.000000000 0.018392445 12 9 -0.002936335 -0.000000000 -0.064507778 13 1 0.002724164 -0.000000000 0.002162072 ------------------------------------------------------------------- Cartesian Forces: Max 0.064977230 RMS 0.024264947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064659638 RMS 0.019673349 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.18D-02 DEPred=-6.06D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.01369 0.01369 0.01370 0.01371 Eigenvalues --- 0.01453 0.01486 0.01609 0.01648 0.01670 Eigenvalues --- 0.15847 0.16000 0.16008 0.22776 0.23775 Eigenvalues --- 0.24434 0.24998 0.25000 0.26746 0.29167 Eigenvalues --- 0.34834 0.34889 0.35276 0.37176 0.37945 Eigenvalues --- 0.39172 0.39889 0.41053 0.41799 0.41812 Eigenvalues --- 0.41816 0.41827 0.45144 RFO step: Lambda=-7.38021036D-03 EMin= 1.36889194D-02 Quartic linear search produced a step of 1.11472. Iteration 1 RMS(Cart)= 0.06495332 RMS(Int)= 0.00142590 Iteration 2 RMS(Cart)= 0.00169073 RMS(Int)= 0.00030847 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00030846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030846 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62859 -0.03623 -0.07059 -0.01512 -0.08531 2.54328 R2 2.60768 -0.04809 -0.09352 -0.01691 -0.11014 2.49754 R3 2.04901 -0.00343 -0.01178 0.00991 -0.00187 2.04714 R4 2.57893 -0.06466 -0.12562 -0.01874 -0.14424 2.43469 R5 2.64585 -0.02067 -0.05097 0.02499 -0.02623 2.61961 R6 2.70901 -0.06446 -0.11891 -0.08798 -0.20689 2.50212 R7 2.66682 -0.01496 -0.02797 0.00697 -0.02203 2.64480 R8 2.65396 -0.02024 -0.04157 0.00079 -0.04117 2.61279 R9 2.62865 -0.02962 -0.06984 0.02603 -0.04379 2.58486 R10 2.60380 -0.04906 -0.09790 -0.00516 -0.10319 2.50061 R11 2.65686 -0.01864 -0.03877 -0.00402 -0.04214 2.61472 R12 1.97206 -0.02730 -0.05566 -0.01199 -0.06765 1.90441 R13 2.59417 -0.06040 -0.10873 -0.04426 -0.15257 2.44159 R14 2.04765 -0.00461 -0.01296 0.00594 -0.00702 2.04063 A1 2.16345 0.02376 0.07692 -0.03502 0.04234 2.20580 A2 2.05971 -0.01245 -0.03875 0.01138 -0.02759 2.03212 A3 2.06002 -0.01131 -0.03817 0.02364 -0.01475 2.04527 A4 2.06352 -0.00630 -0.03451 0.03369 -0.00033 2.06319 A5 2.11481 0.00669 0.02291 -0.00486 0.01775 2.13256 A6 2.07165 -0.00855 -0.02545 0.00074 -0.02456 2.04708 A7 2.09673 0.00186 0.00255 0.00412 0.00682 2.10355 A8 2.05708 -0.01887 -0.04166 -0.02072 -0.06269 1.99438 A9 2.30657 0.00974 0.00316 0.05218 0.05627 2.36284 A10 1.91954 0.00913 0.03850 -0.03146 0.00642 1.92596 A11 1.85946 -0.01224 -0.02854 -0.00274 -0.03167 1.82779 A12 2.13888 0.01693 0.04949 -0.00152 0.04768 2.18656 A13 2.28485 -0.00469 -0.02096 0.00427 -0.01601 2.26884 A14 1.87195 -0.00403 -0.01426 0.00808 -0.00574 1.86621 A15 2.11368 0.00890 0.02144 0.03103 0.05226 2.16595 A16 2.29755 -0.00488 -0.00719 -0.03912 -0.04652 2.25103 A17 1.93360 0.01779 0.05394 -0.02092 0.03376 1.96736 A18 2.08803 -0.00173 -0.00691 0.02823 0.02095 2.10898 A19 2.26156 -0.01606 -0.04704 -0.00731 -0.05472 2.20684 A20 1.84023 -0.01065 -0.04965 0.04704 -0.00277 1.83746 A21 2.02863 -0.02221 -0.07316 0.02844 -0.04474 1.98389 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.064660 0.000450 NO RMS Force 0.019673 0.000300 NO Maximum Displacement 0.276254 0.001800 NO RMS Displacement 0.065565 0.001200 NO Predicted change in Energy=-3.638968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188752 0.000000 0.074245 2 7 0 0.149388 0.000000 1.419515 3 6 0 1.266418 -0.000000 2.061521 4 6 0 2.491240 -0.000000 1.412310 5 6 0 2.402001 -0.000000 0.015593 6 7 0 3.700066 -0.000000 -0.415722 7 6 0 4.499742 -0.000000 0.713437 8 7 0 3.815596 -0.000000 1.809475 9 1 0 5.576309 -0.000000 0.629267 10 1 0 3.973094 -0.000000 -1.385804 11 7 0 1.275240 -0.000000 -0.678266 12 9 0 1.206383 -0.000000 3.384223 13 1 0 -0.766784 0.000000 -0.436138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.345846 0.000000 3 C 2.260670 1.288381 0.000000 4 C 2.663056 2.341862 1.386240 0.000000 5 C 2.214026 2.654291 2.339951 1.399565 0.000000 6 N 3.545334 3.996925 3.472661 2.191566 1.367847 7 C 4.358119 4.407280 3.503100 2.126618 2.210770 8 N 4.020575 3.686888 2.561608 1.382628 2.283914 9 H 5.416071 5.484155 4.541642 3.182893 3.233084 10 H 4.056228 4.742419 4.382937 3.166281 2.105290 11 N 1.321639 2.380804 2.739801 2.418504 1.323265 12 F 3.462879 2.230990 1.324064 2.353571 3.574517 13 H 1.083300 2.069498 3.220592 3.745861 3.200821 6 7 8 9 10 6 N 0.000000 7 C 1.383648 0.000000 8 N 2.228194 1.292035 0.000000 9 H 2.147624 1.079853 2.119670 0.000000 10 H 1.007771 2.164294 3.199158 2.575036 0.000000 11 N 2.438998 3.512015 3.555596 4.495424 2.789090 12 F 4.545112 4.240202 3.047593 5.165853 5.514331 13 H 4.466897 5.390530 5.103037 6.431945 4.834077 11 12 13 11 N 0.000000 12 F 4.063073 0.000000 13 H 2.056329 4.299832 0.000000 Stoichiometry C5H3FN4 Framework group CS[SG(C5H3FN4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769338 -1.982841 -0.000000 2 7 0 1.716363 -1.026575 -0.000000 3 6 0 1.338250 0.205074 -0.000000 4 6 0 0.000000 0.566666 0.000000 5 6 0 -0.888158 -0.514980 -0.000000 6 7 0 -2.131203 0.055848 0.000000 7 6 0 -1.944869 1.426892 0.000000 8 7 0 -0.696754 1.760900 0.000000 9 1 0 -2.789087 2.100226 0.000000 10 1 0 -2.992895 -0.466732 0.000000 11 7 0 -0.538327 -1.791165 -0.000000 12 9 0 2.284977 1.130738 0.000000 13 1 0 1.119274 -3.008065 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3979824 1.5515977 0.9420505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 205 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 288 basis functions, 444 primitive gaussians, 308 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 503.8039034017 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 6.86D-06 NBF= 205 83 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 205 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324368/Gau-85920.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000489 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (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') 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) = -511.342235324 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000943769 0.000000000 0.002495537 2 7 -0.018049645 0.000000000 -0.010132902 3 6 0.011026028 -0.000000000 0.008165609 4 6 0.010299801 -0.000000000 -0.000144735 5 6 0.000107600 0.000000000 0.007127477 6 7 -0.000486934 -0.000000000 -0.007121085 7 6 -0.001900495 0.000000000 -0.013154887 8 7 -0.002887440 0.000000000 0.015935077 9 1 -0.000062679 0.000000000 0.001591651 10 1 0.003195439 -0.000000000 0.000224275 11 7 -0.000886843 -0.000000000 -0.013191019 12 9 0.000721097 -0.000000000 0.008060010 13 1 -0.000132158 0.000000000 0.000144992 ------------------------------------------------------------------- Cartesian Forces: Max 0.018049645 RMS 0.006250616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020427226 RMS 0.003967758 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.86D-02 DEPred=-3.64D-02 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 8.4853D-01 1.1775D+00 Trust test= 7.87D-01 RLast= 3.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.01369 0.01369 0.01370 0.01371 Eigenvalues --- 0.01457 0.01487 0.01612 0.01639 0.01673 Eigenvalues --- 0.15771 0.16000 0.16010 0.22740 0.23828 Eigenvalues --- 0.24584 0.24999 0.25095 0.26691 0.33090 Eigenvalues --- 0.34833 0.34891 0.35076 0.37179 0.38177 Eigenvalues --- 0.38967 0.39767 0.41712 0.41808 0.41816 Eigenvalues --- 0.41819 0.42421 0.55348 RFO step: Lambda=-1.86996211D-03 EMin= 1.36889722D-02 Quartic linear search produced a step of -0.08663. Iteration 1 RMS(Cart)= 0.01096352 RMS(Int)= 0.00009317 Iteration 2 RMS(Cart)= 0.00011896 RMS(Int)= 0.00002293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002293 ClnCor: largest displacement from symmetrization is 1.08D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54328 0.00229 0.00739 -0.00534 0.00202 2.54530 R2 2.49754 0.00498 0.00954 -0.00292 0.00660 2.50413 R3 2.04714 0.00005 0.00016 -0.00046 -0.00030 2.04684 R4 2.43469 0.02043 0.01249 0.02774 0.04023 2.47492 R5 2.61961 0.00596 0.00227 0.00976 0.01206 2.63167 R6 2.50212 0.00802 0.01792 -0.00300 0.01492 2.51704 R7 2.64480 0.00707 0.00191 0.01310 0.01506 2.65985 R8 2.61279 -0.00122 0.00357 -0.00746 -0.00385 2.60894 R9 2.58486 0.00187 0.00379 -0.00208 0.00169 2.58654 R10 2.50061 0.00739 0.00894 0.00312 0.01207 2.51268 R11 2.61472 -0.00053 0.00365 -0.00662 -0.00302 2.61170 R12 1.90441 0.00065 0.00586 -0.00673 -0.00087 1.90354 R13 2.44159 0.01119 0.01322 0.00664 0.01986 2.46145 R14 2.04063 -0.00019 0.00061 -0.00162 -0.00101 2.03961 A1 2.20580 0.00250 -0.00367 0.01758 0.01388 2.21968 A2 2.03212 -0.00145 0.00239 -0.01073 -0.00832 2.02380 A3 2.04527 -0.00105 0.00128 -0.00685 -0.00556 2.03971 A4 2.06319 0.00005 0.00003 -0.00092 -0.00093 2.06225 A5 2.13256 -0.00317 -0.00154 -0.00661 -0.00813 2.12443 A6 2.04708 0.00294 0.00213 0.00587 0.00799 2.05507 A7 2.10355 0.00022 -0.00059 0.00074 0.00014 2.10369 A8 1.99438 -0.00141 0.00543 -0.01269 -0.00724 1.98715 A9 2.36284 -0.00118 -0.00487 0.00082 -0.00412 2.35872 A10 1.92596 0.00259 -0.00056 0.01187 0.01135 1.93731 A11 1.82779 0.00095 0.00274 -0.00071 0.00200 1.82979 A12 2.18656 0.00470 -0.00413 0.02382 0.01974 2.20629 A13 2.26884 -0.00565 0.00139 -0.02311 -0.02174 2.24710 A14 1.86621 -0.00287 0.00050 -0.01408 -0.01364 1.85257 A15 2.16595 0.00442 -0.00453 0.03121 0.02671 2.19266 A16 2.25103 -0.00155 0.00403 -0.01713 -0.01307 2.23796 A17 1.96736 0.00514 -0.00292 0.02690 0.02395 1.99131 A18 2.10898 -0.00096 -0.00182 0.00195 0.00015 2.10913 A19 2.20684 -0.00418 0.00474 -0.02885 -0.02410 2.18275 A20 1.83746 -0.00581 0.00024 -0.02398 -0.02366 1.81380 A21 1.98389 -0.00267 0.00388 -0.02119 -0.01732 1.96657 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.020427 0.000450 NO RMS Force 0.003968 0.000300 NO Maximum Displacement 0.039986 0.001800 NO RMS Displacement 0.010970 0.001200 NO Predicted change in Energy=-1.249439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190898 0.000000 0.067396 2 7 0 0.139756 0.000000 1.413340 3 6 0 1.270124 -0.000000 2.074782 4 6 0 2.500364 -0.000000 1.422172 5 6 0 2.399986 -0.000000 0.018222 6 7 0 3.694706 -0.000000 -0.425791 7 6 0 4.488868 -0.000000 0.705303 8 7 0 3.821261 -0.000000 1.823750 9 1 0 5.565246 -0.000000 0.625712 10 1 0 3.984182 -0.000000 -1.390610 11 7 0 1.276353 -0.000000 -0.692707 12 9 0 1.209992 -0.000000 3.405383 13 1 0 -0.764291 0.000000 -0.443296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.346915 0.000000 3 C 2.279107 1.309670 0.000000 4 C 2.677508 2.360624 1.392620 0.000000 5 C 2.209635 2.656123 2.346493 1.407534 0.000000 6 N 3.538347 4.002508 3.483025 2.200323 1.368739 7 C 4.345051 4.406369 3.497969 2.113777 2.198979 8 N 4.032904 3.704311 2.563459 1.380593 2.297816 9 H 5.403271 5.482363 4.532977 3.166679 3.223029 10 H 4.063838 4.758334 4.401710 3.180167 2.120020 11 N 1.325129 2.393175 2.767496 2.443546 1.329651 12 F 3.490088 2.261336 1.331959 2.366048 3.590118 13 H 1.083140 2.065042 3.237215 3.760045 3.197757 6 7 8 9 10 6 N 0.000000 7 C 1.382052 0.000000 8 N 2.253098 1.302544 0.000000 9 H 2.145829 1.079317 2.115840 0.000000 10 H 1.007309 2.155820 3.218486 2.562287 0.000000 11 N 2.433038 3.503525 3.578982 4.486963 2.796320 12 F 4.566366 4.247524 3.052915 5.166702 5.540549 13 H 4.459031 5.377263 5.115349 6.419176 4.842045 11 12 13 11 N 0.000000 12 F 4.098627 0.000000 13 H 2.055829 4.325520 0.000000 Stoichiometry C5H3FN4 Framework group CS[SG(C5H3FN4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757460 -1.989233 0.000000 2 7 0 1.715609 -1.042591 0.000000 3 6 0 1.343740 0.213175 0.000000 4 6 0 0.000000 0.578899 -0.000000 5 6 0 -0.887328 -0.513714 -0.000000 6 7 0 -2.135379 0.048260 -0.000000 7 6 0 -1.940726 1.416536 -0.000000 8 7 0 -0.688619 1.775494 -0.000000 9 1 0 -2.780210 2.094910 -0.000000 10 1 0 -3.006598 -0.457357 -0.000000 11 7 0 -0.554227 -1.800964 0.000000 12 9 0 2.297948 1.142477 0.000000 13 1 0 1.104706 -3.015203 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3614239 1.5504441 0.9359354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 205 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 288 basis functions, 444 primitive gaussians, 308 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.8847218687 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 7.05D-06 NBF= 205 83 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 205 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324368/Gau-85920.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000761 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (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') 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) = -511.343299411 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002099953 0.000000000 0.002954321 2 7 0.001152699 -0.000000000 0.001346463 3 6 -0.000382125 0.000000000 -0.001404280 4 6 -0.002151223 0.000000000 -0.000222231 5 6 -0.002905174 0.000000000 0.001503318 6 7 0.000121053 0.000000000 0.003910621 7 6 0.003573851 -0.000000000 -0.003926898 8 7 -0.000669835 0.000000000 -0.000924232 9 1 0.000443331 -0.000000000 0.000519056 10 1 0.001356228 -0.000000000 -0.000259065 11 7 0.002761618 -0.000000000 -0.001848099 12 9 -0.000804108 0.000000000 -0.001664119 13 1 -0.000396363 0.000000000 0.000015144 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926898 RMS 0.001565377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003253891 RMS 0.001050932 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.06D-03 DEPred=-1.25D-03 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 1.4270D+00 2.5810D-01 Trust test= 8.52D-01 RLast= 8.60D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.01369 0.01369 0.01370 0.01371 Eigenvalues --- 0.01459 0.01490 0.01612 0.01638 0.01673 Eigenvalues --- 0.14028 0.16001 0.16011 0.23082 0.23827 Eigenvalues --- 0.24117 0.24996 0.25299 0.27787 0.33530 Eigenvalues --- 0.34833 0.34915 0.35170 0.37241 0.38189 Eigenvalues --- 0.39596 0.39776 0.41065 0.41752 0.41811 Eigenvalues --- 0.41819 0.47164 0.59912 RFO step: Lambda=-1.54863640D-04 EMin= 1.36889734D-02 Quartic linear search produced a step of -0.10226. Iteration 1 RMS(Cart)= 0.00416630 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 ClnCor: largest displacement from symmetrization is 6.65D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54530 -0.00105 -0.00021 -0.00188 -0.00208 2.54322 R2 2.50413 0.00325 -0.00067 0.00811 0.00744 2.51157 R3 2.04684 0.00034 0.00003 0.00071 0.00074 2.04758 R4 2.47492 -0.00232 -0.00411 0.00162 -0.00249 2.47243 R5 2.63167 -0.00040 -0.00123 0.00063 -0.00060 2.63107 R6 2.51704 -0.00163 -0.00153 -0.00149 -0.00301 2.51402 R7 2.65985 -0.00179 -0.00154 -0.00162 -0.00316 2.65669 R8 2.60894 0.00146 0.00039 0.00232 0.00271 2.61165 R9 2.58654 0.00280 -0.00017 0.00568 0.00551 2.59205 R10 2.51268 -0.00015 -0.00123 0.00158 0.00035 2.51302 R11 2.61170 -0.00193 0.00031 -0.00466 -0.00435 2.60735 R12 1.90354 0.00064 0.00009 0.00126 0.00135 1.90489 R13 2.46145 0.00123 -0.00203 0.00616 0.00413 2.46558 R14 2.03961 0.00040 0.00010 0.00077 0.00087 2.04049 A1 2.21968 -0.00019 -0.00142 0.00271 0.00129 2.22097 A2 2.02380 -0.00011 0.00085 -0.00268 -0.00183 2.02197 A3 2.03971 0.00030 0.00057 -0.00003 0.00053 2.04024 A4 2.06225 -0.00051 0.00010 -0.00248 -0.00238 2.05987 A5 2.12443 0.00127 0.00083 0.00246 0.00329 2.12772 A6 2.05507 -0.00174 -0.00082 -0.00450 -0.00531 2.04976 A7 2.10369 0.00047 -0.00001 0.00204 0.00202 2.10571 A8 1.98715 0.00011 0.00074 -0.00151 -0.00076 1.98638 A9 2.35872 0.00073 0.00042 0.00200 0.00242 2.36114 A10 1.93731 -0.00084 -0.00116 -0.00049 -0.00166 1.93566 A11 1.82979 -0.00061 -0.00021 -0.00237 -0.00257 1.82722 A12 2.20629 -0.00001 -0.00202 0.00368 0.00166 2.20795 A13 2.24710 0.00062 0.00222 -0.00131 0.00091 2.24801 A14 1.85257 0.00198 0.00139 0.00532 0.00672 1.85929 A15 2.19266 0.00017 -0.00273 0.00685 0.00412 2.19677 A16 2.23796 -0.00216 0.00134 -0.01217 -0.01084 2.22712 A17 1.99131 -0.00253 -0.00245 -0.00547 -0.00792 1.98339 A18 2.10913 0.00183 -0.00002 0.00775 0.00773 2.11687 A19 2.18275 0.00071 0.00246 -0.00228 0.00019 2.18293 A20 1.81380 0.00200 0.00242 0.00302 0.00543 1.81922 A21 1.96657 -0.00066 0.00177 -0.00487 -0.00310 1.96347 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003254 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.014826 0.001800 NO RMS Displacement 0.004166 0.001200 NO Predicted change in Energy=-9.130635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187712 0.000000 0.070457 2 7 0 0.137386 0.000000 1.415328 3 6 0 1.268564 -0.000000 2.072762 4 6 0 2.498740 -0.000000 1.420712 5 6 0 2.397877 -0.000000 0.018472 6 7 0 3.696306 -0.000000 -0.423705 7 6 0 4.494308 -0.000000 0.701862 8 7 0 3.821844 -0.000000 1.819946 9 1 0 5.571393 -0.000000 0.625633 10 1 0 3.992028 -0.000000 -1.387377 11 7 0 1.274964 -0.000000 -0.693935 12 9 0 1.205372 -0.000000 3.401625 13 1 0 -0.769049 0.000000 -0.438124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.345812 0.000000 3 C 2.275405 1.308351 0.000000 4 C 2.676572 2.361360 1.392301 0.000000 5 C 2.210777 2.657260 2.344239 1.405862 0.000000 6 N 3.543223 4.005990 3.482281 2.199100 1.371655 7 C 4.352637 4.414952 3.504967 2.121093 2.205004 8 N 4.033315 3.706609 2.565766 1.382025 2.296299 9 H 5.412231 5.491089 4.539661 3.173854 3.231075 10 H 4.074077 4.765860 4.403387 3.180451 2.125495 11 N 1.329064 2.396471 2.766704 2.443227 1.329834 12 F 3.483147 2.255210 1.330365 2.365759 3.587170 13 H 1.083534 2.063228 3.233638 3.759484 3.199673 6 7 8 9 10 6 N 0.000000 7 C 1.379750 0.000000 8 N 2.247161 1.304730 0.000000 9 H 2.148735 1.079779 2.118326 0.000000 10 H 1.008025 2.148768 3.211835 2.558633 0.000000 11 N 2.436375 3.508906 3.578575 4.494503 2.804157 12 F 4.564855 4.255093 3.057390 5.173807 5.540757 13 H 4.465379 5.385397 5.116169 6.429058 4.854785 11 12 13 11 N 0.000000 12 F 4.096151 0.000000 13 H 2.059959 4.317640 0.000000 Stoichiometry C5H3FN4 Framework group CS[SG(C5H3FN4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762002 -1.987926 0.000000 2 7 0 1.718708 -1.041393 0.000000 3 6 0 1.343354 0.211959 0.000000 4 6 0 -0.000000 0.577886 -0.000000 5 6 0 -0.885672 -0.513917 -0.000000 6 7 0 -2.135241 0.051783 -0.000000 7 6 0 -1.947333 1.418677 -0.000000 8 7 0 -0.691975 1.774199 -0.000000 9 1 0 -2.785115 2.099886 -0.000000 10 1 0 -3.010170 -0.448830 -0.000000 11 7 0 -0.553953 -1.801713 -0.000000 12 9 0 2.298494 1.138015 0.000000 13 1 0 1.111962 -3.013389 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3677943 1.5458004 0.9352367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 205 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 288 basis functions, 444 primitive gaussians, 308 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.7854531373 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 7.03D-06 NBF= 205 83 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 205 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324368/Gau-85920.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000039 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (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') 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) = -511.343388298 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477004 0.000000000 0.000161597 2 7 0.000878252 -0.000000000 -0.000192318 3 6 0.000163997 -0.000000000 -0.000028356 4 6 0.000333240 -0.000000000 -0.000085083 5 6 -0.000625714 0.000000000 -0.000086680 6 7 0.000077682 -0.000000000 0.000484634 7 6 -0.001166005 0.000000000 -0.000490831 8 7 0.000276386 -0.000000000 -0.000144864 9 1 -0.000062973 0.000000000 0.000254288 10 1 0.000286694 -0.000000000 0.000006856 11 7 0.000325897 -0.000000000 0.000432092 12 9 -0.000097539 0.000000000 -0.000074239 13 1 0.000087086 -0.000000000 -0.000237095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166005 RMS 0.000322981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677700 RMS 0.000222469 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.89D-05 DEPred=-9.13D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.4270D+00 7.2059D-02 Trust test= 9.74D-01 RLast= 2.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.01369 0.01369 0.01370 0.01371 Eigenvalues --- 0.01459 0.01490 0.01613 0.01638 0.01673 Eigenvalues --- 0.12413 0.16005 0.16069 0.23209 0.23992 Eigenvalues --- 0.24402 0.24881 0.25943 0.28356 0.33461 Eigenvalues --- 0.34834 0.34917 0.35489 0.37161 0.38353 Eigenvalues --- 0.38905 0.39705 0.40655 0.41760 0.41819 Eigenvalues --- 0.41879 0.50649 0.60435 RFO step: Lambda=-1.03737051D-05 EMin= 1.36889848D-02 Quartic linear search produced a step of -0.02612. Iteration 1 RMS(Cart)= 0.00092496 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 3.12D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54322 -0.00019 0.00005 -0.00065 -0.00060 2.54262 R2 2.51157 -0.00023 -0.00019 0.00026 0.00007 2.51164 R3 2.04758 0.00003 -0.00002 0.00021 0.00019 2.04777 R4 2.47243 -0.00032 0.00007 -0.00050 -0.00043 2.47200 R5 2.63107 -0.00045 0.00002 -0.00087 -0.00085 2.63021 R6 2.51402 -0.00007 0.00008 -0.00055 -0.00047 2.51355 R7 2.65669 -0.00009 0.00008 -0.00019 -0.00011 2.65658 R8 2.61165 -0.00041 -0.00007 -0.00073 -0.00080 2.61085 R9 2.59205 -0.00012 -0.00014 0.00044 0.00029 2.59235 R10 2.51302 -0.00047 -0.00001 -0.00089 -0.00090 2.51212 R11 2.60735 -0.00068 0.00011 -0.00214 -0.00202 2.60532 R12 1.90489 0.00008 -0.00004 0.00031 0.00027 1.90516 R13 2.46558 -0.00059 -0.00011 -0.00094 -0.00105 2.46453 R14 2.04049 -0.00008 -0.00002 -0.00012 -0.00015 2.04034 A1 2.22097 -0.00039 -0.00003 -0.00159 -0.00162 2.21934 A2 2.02197 0.00045 0.00005 0.00219 0.00224 2.02421 A3 2.04024 -0.00006 -0.00001 -0.00060 -0.00061 2.03963 A4 2.05987 0.00042 0.00006 0.00168 0.00174 2.06161 A5 2.12772 -0.00015 -0.00009 -0.00040 -0.00049 2.12723 A6 2.04976 -0.00005 0.00014 -0.00058 -0.00044 2.04931 A7 2.10571 0.00020 -0.00005 0.00098 0.00093 2.10664 A8 1.98638 -0.00014 0.00002 -0.00083 -0.00081 1.98557 A9 2.36114 -0.00007 -0.00006 0.00003 -0.00003 2.36111 A10 1.93566 0.00021 0.00004 0.00080 0.00084 1.93650 A11 1.82722 -0.00028 0.00007 -0.00107 -0.00101 1.82621 A12 2.20795 0.00024 -0.00004 0.00122 0.00118 2.20913 A13 2.24801 0.00004 -0.00002 -0.00015 -0.00017 2.24784 A14 1.85929 -0.00009 -0.00018 0.00008 -0.00010 1.85919 A15 2.19677 0.00031 -0.00011 0.00267 0.00256 2.19933 A16 2.22712 -0.00022 0.00028 -0.00275 -0.00246 2.22466 A17 1.98339 0.00046 0.00021 0.00112 0.00132 1.98471 A18 2.11687 0.00002 -0.00020 0.00153 0.00132 2.11819 A19 2.18293 -0.00048 -0.00000 -0.00264 -0.00265 2.18029 A20 1.81922 -0.00031 -0.00014 -0.00092 -0.00106 1.81816 A21 1.96347 0.00002 0.00008 -0.00008 0.00000 1.96348 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.003273 0.001800 NO RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-5.251395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187210 0.000000 0.070601 2 7 0 0.138899 0.000000 1.415229 3 6 0 1.269714 -0.000000 2.072836 4 6 0 2.499338 -0.000000 1.420709 5 6 0 2.397011 -0.000000 0.018634 6 7 0 3.695568 -0.000000 -0.423646 7 6 0 4.492885 -0.000000 0.701094 8 7 0 3.822119 -0.000000 1.819552 9 1 0 5.569997 -0.000000 0.626359 10 1 0 3.993760 -0.000000 -1.386706 11 7 0 1.274594 -0.000000 -0.693666 12 9 0 1.205610 -0.000000 3.401405 13 1 0 -0.769260 0.000000 -0.438744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.345496 0.000000 3 C 2.276128 1.308124 0.000000 4 C 2.677448 2.360445 1.391850 0.000000 5 C 2.210412 2.655098 2.343191 1.405804 0.000000 6 N 3.543002 4.003918 3.480976 2.198320 1.371810 7 C 4.351593 4.412162 3.502929 2.119452 2.204187 8 N 4.033782 3.705346 2.564942 1.381603 2.296571 9 H 5.411402 5.488091 4.537041 3.171741 3.230661 10 H 4.075975 4.765584 4.403278 3.180389 2.127108 11 N 1.329101 2.395254 2.766506 2.443476 1.329357 12 F 3.483015 2.254499 1.330114 2.365774 3.586443 13 H 1.083636 2.064454 3.235034 3.760492 3.199135 6 7 8 9 10 6 N 0.000000 7 C 1.378679 0.000000 8 N 2.246765 1.304175 0.000000 9 H 2.148487 1.079702 2.116315 0.000000 10 H 1.008168 2.146634 3.210849 2.556747 0.000000 11 N 2.435985 3.507527 3.578567 4.493657 2.806095 12 F 4.564089 4.254157 3.057512 5.171920 5.540739 13 H 4.464854 5.384181 5.116704 6.428112 4.856438 11 12 13 11 N 0.000000 12 F 4.095651 0.000000 13 H 2.059691 4.318200 0.000000 Stoichiometry C5H3FN4 Framework group CS[SG(C5H3FN4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761201 -1.988629 0.000000 2 7 0 1.716899 -1.041528 0.000000 3 6 0 1.342761 0.211950 0.000000 4 6 0 -0.000000 0.578335 -0.000000 5 6 0 -0.885217 -0.513763 -0.000000 6 7 0 -2.134574 0.052780 -0.000000 7 6 0 -1.945825 1.418477 -0.000000 8 7 0 -0.691214 1.774600 -0.000000 9 1 0 -2.782152 2.101349 -0.000000 10 1 0 -3.011217 -0.445115 -0.000000 11 7 0 -0.554641 -1.801361 0.000000 12 9 0 2.298978 1.136532 0.000000 13 1 0 1.109745 -3.014681 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3681169 1.5467627 0.9356392 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 205 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 288 basis functions, 444 primitive gaussians, 308 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.8938167650 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 7.01D-06 NBF= 205 83 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 205 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324368/Gau-85920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000246 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (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') 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) = -511.343393858 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122067 0.000000000 0.000158897 2 7 0.000147201 -0.000000000 -0.000150966 3 6 -0.000085711 0.000000000 -0.000127923 4 6 -0.000050845 0.000000000 0.000089497 5 6 -0.000190873 0.000000000 -0.000248442 6 7 0.000155597 -0.000000000 -0.000078072 7 6 -0.000001763 -0.000000000 -0.000249564 8 7 -0.000073517 0.000000000 0.000198273 9 1 0.000018918 -0.000000000 0.000015724 10 1 -0.000000483 0.000000000 0.000068187 11 7 0.000138950 -0.000000000 0.000187245 12 9 -0.000010322 0.000000000 0.000159986 13 1 0.000074917 -0.000000000 -0.000022844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249564 RMS 0.000106919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212046 RMS 0.000058120 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.56D-06 DEPred=-5.25D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-03 DXNew= 1.4270D+00 2.0957D-02 Trust test= 1.06D+00 RLast= 6.99D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01369 0.01369 0.01369 0.01370 0.01371 Eigenvalues --- 0.01459 0.01490 0.01613 0.01638 0.01673 Eigenvalues --- 0.11798 0.15822 0.16015 0.23688 0.23828 Eigenvalues --- 0.24126 0.24825 0.25646 0.28264 0.33523 Eigenvalues --- 0.34371 0.34902 0.34941 0.37357 0.38336 Eigenvalues --- 0.38357 0.39903 0.40837 0.41777 0.41819 Eigenvalues --- 0.44354 0.51002 0.61330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-6.50070275D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12187 -0.12187 Iteration 1 RMS(Cart)= 0.00020468 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.33D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54262 -0.00015 -0.00007 -0.00038 -0.00046 2.54216 R2 2.51164 -0.00001 0.00001 0.00001 0.00002 2.51166 R3 2.04777 -0.00006 0.00002 -0.00018 -0.00015 2.04762 R4 2.47200 -0.00009 -0.00005 -0.00022 -0.00027 2.47172 R5 2.63021 0.00001 -0.00010 0.00009 -0.00002 2.63020 R6 2.51355 0.00016 -0.00006 0.00050 0.00044 2.51399 R7 2.65658 0.00012 -0.00001 0.00030 0.00029 2.65688 R8 2.61085 0.00000 -0.00010 0.00008 -0.00002 2.61083 R9 2.59235 0.00011 0.00004 0.00029 0.00032 2.59267 R10 2.51212 -0.00021 -0.00011 -0.00048 -0.00059 2.51153 R11 2.60532 -0.00006 -0.00025 -0.00008 -0.00033 2.60499 R12 1.90516 -0.00006 0.00003 -0.00019 -0.00016 1.90500 R13 2.46453 0.00021 -0.00013 0.00061 0.00048 2.46501 R14 2.04034 0.00002 -0.00002 0.00007 0.00005 2.04039 A1 2.21934 -0.00001 -0.00020 0.00005 -0.00015 2.21920 A2 2.02421 0.00006 0.00027 0.00024 0.00051 2.02472 A3 2.03963 -0.00005 -0.00007 -0.00029 -0.00036 2.03927 A4 2.06161 0.00005 0.00021 0.00004 0.00025 2.06186 A5 2.12723 -0.00005 -0.00006 -0.00012 -0.00018 2.12705 A6 2.04931 0.00002 -0.00005 0.00007 0.00001 2.04933 A7 2.10664 0.00003 0.00011 0.00005 0.00017 2.10680 A8 1.98557 0.00002 -0.00010 0.00015 0.00005 1.98562 A9 2.36111 0.00001 -0.00000 -0.00000 -0.00001 2.36111 A10 1.93650 -0.00002 0.00010 -0.00014 -0.00004 1.93646 A11 1.82621 0.00003 -0.00012 0.00017 0.00005 1.82626 A12 2.20913 -0.00007 0.00014 -0.00034 -0.00020 2.20893 A13 2.24784 0.00004 -0.00002 0.00017 0.00015 2.24799 A14 1.85919 -0.00003 -0.00001 -0.00008 -0.00009 1.85910 A15 2.19933 0.00003 0.00031 0.00006 0.00037 2.19971 A16 2.22466 -0.00000 -0.00030 0.00002 -0.00028 2.22438 A17 1.98471 0.00004 0.00016 0.00003 0.00019 1.98490 A18 2.11819 -0.00000 0.00016 -0.00000 0.00016 2.11835 A19 2.18029 -0.00003 -0.00032 -0.00003 -0.00035 2.17994 A20 1.81816 -0.00002 -0.00013 0.00002 -0.00011 1.81806 A21 1.96348 0.00007 0.00000 0.00023 0.00023 1.96370 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.250370D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 -DE/DX = -0.0002 ! ! R2 R(1,11) 1.3291 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0836 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3081 -DE/DX = -0.0001 ! ! R5 R(3,4) 1.3918 -DE/DX = 0.0 ! ! R6 R(3,12) 1.3301 -DE/DX = 0.0002 ! ! R7 R(4,5) 1.4058 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.3816 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3718 -DE/DX = 0.0001 ! ! R10 R(5,11) 1.3294 -DE/DX = -0.0002 ! ! R11 R(6,7) 1.3787 -DE/DX = -0.0001 ! ! R12 R(6,10) 1.0082 -DE/DX = -0.0001 ! ! R13 R(7,8) 1.3042 -DE/DX = 0.0002 ! ! R14 R(7,9) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,11) 127.159 -DE/DX = 0.0 ! ! A2 A(2,1,13) 115.9788 -DE/DX = 0.0001 ! ! A3 A(11,1,13) 116.8621 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 118.1218 -DE/DX = 0.0 ! ! A5 A(2,3,4) 121.8814 -DE/DX = 0.0 ! ! A6 A(2,3,12) 117.4171 -DE/DX = 0.0 ! ! A7 A(4,3,12) 120.7015 -DE/DX = 0.0 ! ! A8 A(3,4,5) 113.7649 -DE/DX = 0.0 ! ! A9 A(3,4,8) 135.2819 -DE/DX = 0.0 ! ! A10 A(5,4,8) 110.9532 -DE/DX = 0.0 ! ! A11 A(4,5,6) 104.6343 -DE/DX = 0.0 ! ! A12 A(4,5,11) 126.5739 -DE/DX = -0.0001 ! ! A13 A(6,5,11) 128.7918 -DE/DX = 0.0 ! ! A14 A(5,6,7) 106.5239 -DE/DX = 0.0 ! ! A15 A(5,6,10) 126.0126 -DE/DX = 0.0 ! ! A16 A(7,6,10) 127.4635 -DE/DX = 0.0 ! ! A17 A(6,7,8) 113.7155 -DE/DX = 0.0 ! ! A18 A(6,7,9) 121.3633 -DE/DX = 0.0 ! ! A19 A(8,7,9) 124.9212 -DE/DX = 0.0 ! ! A20 A(4,8,7) 104.1731 -DE/DX = 0.0 ! ! A21 A(1,11,5) 112.4989 -DE/DX = 0.0001 ! ! D1 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,11,5) 0.0 -DE/DX = 0.0 ! ! D4 D(13,1,11,5) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D9 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(12,3,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,11) 0.0 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(8,4,5,11) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(5,4,8,7) 0.0 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,5,6,7) 180.0 -DE/DX = 0.0 ! ! D20 D(11,5,6,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,11,1) 0.0 -DE/DX = 0.0 ! ! D22 D(6,5,11,1) 180.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,6,7,8) 180.0 -DE/DX = 0.0 ! ! D26 D(10,6,7,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,4) 0.0 -DE/DX = 0.0 ! ! D28 D(9,7,8,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187210 0.000000 0.070601 2 7 0 0.138899 0.000000 1.415229 3 6 0 1.269714 -0.000000 2.072836 4 6 0 2.499338 -0.000000 1.420709 5 6 0 2.397011 -0.000000 0.018634 6 7 0 3.695568 -0.000000 -0.423646 7 6 0 4.492885 -0.000000 0.701094 8 7 0 3.822119 -0.000000 1.819552 9 1 0 5.569997 -0.000000 0.626359 10 1 0 3.993760 -0.000000 -1.386706 11 7 0 1.274594 -0.000000 -0.693666 12 9 0 1.205610 -0.000000 3.401405 13 1 0 -0.769260 0.000000 -0.438744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.345496 0.000000 3 C 2.276128 1.308124 0.000000 4 C 2.677448 2.360445 1.391850 0.000000 5 C 2.210412 2.655098 2.343191 1.405804 0.000000 6 N 3.543002 4.003918 3.480976 2.198320 1.371810 7 C 4.351593 4.412162 3.502929 2.119452 2.204187 8 N 4.033782 3.705346 2.564942 1.381603 2.296571 9 H 5.411402 5.488091 4.537041 3.171741 3.230661 10 H 4.075975 4.765584 4.403278 3.180389 2.127108 11 N 1.329101 2.395254 2.766506 2.443476 1.329357 12 F 3.483015 2.254499 1.330114 2.365774 3.586443 13 H 1.083636 2.064454 3.235034 3.760492 3.199135 6 7 8 9 10 6 N 0.000000 7 C 1.378679 0.000000 8 N 2.246765 1.304175 0.000000 9 H 2.148487 1.079702 2.116315 0.000000 10 H 1.008168 2.146634 3.210849 2.556747 0.000000 11 N 2.435985 3.507527 3.578567 4.493657 2.806095 12 F 4.564089 4.254157 3.057512 5.171920 5.540739 13 H 4.464854 5.384181 5.116704 6.428112 4.856438 11 12 13 11 N 0.000000 12 F 4.095651 0.000000 13 H 2.059691 4.318200 0.000000 Stoichiometry C5H3FN4 Framework group CS[SG(C5H3FN4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761201 -1.988629 -0.000000 2 7 0 1.716899 -1.041528 -0.000000 3 6 0 1.342761 0.211950 0.000000 4 6 0 -0.000000 0.578335 0.000000 5 6 0 -0.885217 -0.513763 -0.000000 6 7 0 -2.134574 0.052780 -0.000000 7 6 0 -1.945825 1.418477 0.000000 8 7 0 -0.691214 1.774600 0.000000 9 1 0 -2.782152 2.101349 0.000000 10 1 0 -3.011217 -0.445115 -0.000000 11 7 0 -0.554641 -1.801361 -0.000000 12 9 0 2.298978 1.136532 0.000000 13 1 0 1.109745 -3.014681 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3681169 1.5467627 0.9356392 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.71271 -14.40419 -14.34099 -14.33580 -14.33500 Alpha occ. eigenvalues -- -10.31995 -10.27418 -10.27347 -10.26139 -10.23179 Alpha occ. eigenvalues -- -1.25848 -1.06709 -1.00613 -0.93439 -0.90334 Alpha occ. eigenvalues -- -0.80386 -0.70154 -0.68650 -0.65864 -0.61569 Alpha occ. eigenvalues -- -0.57983 -0.54019 -0.51301 -0.50868 -0.49247 Alpha occ. eigenvalues -- -0.47861 -0.45853 -0.42030 -0.41361 -0.35485 Alpha occ. eigenvalues -- -0.34877 -0.31628 -0.30457 -0.28709 -0.27377 Alpha virt. eigenvalues -- -0.06266 -0.03295 -0.01763 0.00296 0.01126 Alpha virt. eigenvalues -- 0.02051 0.02761 0.03851 0.04769 0.05933 Alpha virt. eigenvalues -- 0.06628 0.07277 0.07906 0.09024 0.09463 Alpha virt. eigenvalues -- 0.11596 0.12326 0.12547 0.12737 0.13161 Alpha virt. eigenvalues -- 0.14794 0.15077 0.15670 0.16332 0.16523 Alpha virt. eigenvalues -- 0.17684 0.18359 0.19212 0.19614 0.19926 Alpha virt. eigenvalues -- 0.20800 0.22434 0.22548 0.22766 0.23064 Alpha virt. eigenvalues -- 0.23683 0.24754 0.24845 0.25071 0.25672 Alpha virt. eigenvalues -- 0.27067 0.27604 0.28125 0.29701 0.31412 Alpha virt. eigenvalues -- 0.33161 0.33275 0.33614 0.35261 0.36210 Alpha virt. eigenvalues -- 0.38127 0.38657 0.40811 0.42604 0.45524 Alpha virt. eigenvalues -- 0.46745 0.47904 0.49993 0.51223 0.53068 Alpha virt. eigenvalues -- 0.53536 0.55284 0.55416 0.56751 0.57288 Alpha virt. eigenvalues -- 0.60058 0.60233 0.63942 0.65471 0.65993 Alpha virt. eigenvalues -- 0.67248 0.67688 0.68815 0.69831 0.71628 Alpha virt. eigenvalues -- 0.73674 0.75373 0.75526 0.76947 0.78604 Alpha virt. eigenvalues -- 0.78939 0.79242 0.80045 0.82334 0.82365 Alpha virt. eigenvalues -- 0.84434 0.85055 0.86124 0.87535 0.88235 Alpha virt. eigenvalues -- 0.88300 0.90586 0.91386 0.92512 0.93052 Alpha virt. eigenvalues -- 0.94687 0.95572 0.95853 0.97674 1.02106 Alpha virt. eigenvalues -- 1.03161 1.06312 1.10706 1.16936 1.18781 Alpha virt. eigenvalues -- 1.20261 1.22847 1.22908 1.28468 1.32569 Alpha virt. eigenvalues -- 1.32705 1.33505 1.34538 1.35313 1.36833 Alpha virt. eigenvalues -- 1.38600 1.39565 1.43369 1.44963 1.48528 Alpha virt. eigenvalues -- 1.48658 1.50342 1.51185 1.53052 1.53814 Alpha virt. eigenvalues -- 1.53839 1.55530 1.57251 1.59828 1.67206 Alpha virt. eigenvalues -- 1.70790 1.72752 1.76911 1.82773 1.82922 Alpha virt. eigenvalues -- 1.84001 1.86670 1.90728 1.91251 1.92273 Alpha virt. eigenvalues -- 1.96957 1.97673 2.02110 2.05837 2.07089 Alpha virt. eigenvalues -- 2.10739 2.15735 2.19087 2.19861 2.29377 Alpha virt. eigenvalues -- 2.38587 2.38829 2.46709 2.50398 2.55700 Alpha virt. eigenvalues -- 2.58218 2.59955 2.73189 2.77648 2.78636 Alpha virt. eigenvalues -- 2.79135 2.80634 2.81201 2.85819 2.85962 Alpha virt. eigenvalues -- 2.94586 2.95044 3.05094 3.12177 3.13477 Alpha virt. eigenvalues -- 3.16494 3.25222 3.25708 3.28062 3.31439 Alpha virt. eigenvalues -- 3.32919 3.33866 3.36784 3.39560 3.39830 Alpha virt. eigenvalues -- 3.40729 3.44153 3.45805 3.46042 3.52002 Alpha virt. eigenvalues -- 3.53812 3.56573 3.57166 3.57470 3.61103 Alpha virt. eigenvalues -- 3.61272 3.68611 3.72119 3.77228 3.77875 Alpha virt. eigenvalues -- 3.84789 3.86109 3.89858 3.90267 3.93034 Alpha virt. eigenvalues -- 3.95037 3.95345 3.96717 3.98632 4.05161 Alpha virt. eigenvalues -- 4.23410 4.43377 4.51957 4.59896 4.72512 Alpha virt. eigenvalues -- 4.87263 4.91523 4.95084 4.96031 4.98379 Alpha virt. eigenvalues -- 4.98717 5.01093 5.03847 5.07669 5.08715 Alpha virt. eigenvalues -- 5.12411 5.12944 5.15370 5.15665 5.19689 Alpha virt. eigenvalues -- 5.28772 5.31479 5.35570 5.44435 5.52599 Alpha virt. eigenvalues -- 5.56191 5.60265 5.68153 5.74697 5.80583 Alpha virt. eigenvalues -- 6.30998 6.47183 6.80357 9.07612 9.13693 Alpha virt. eigenvalues -- 9.25768 9.52288 9.72532 23.86647 23.99403 Alpha virt. eigenvalues -- 24.07986 24.11059 24.14293 35.58335 35.66631 Alpha virt. eigenvalues -- 35.69678 35.78603 66.83978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911674 0.375779 -0.167575 0.182274 -0.318769 -0.007015 2 N 0.375779 6.740706 0.490535 -0.099481 -0.059012 0.010792 3 C -0.167575 0.490535 6.506204 -0.000842 -0.834197 0.042040 4 C 0.182274 -0.099481 -0.000842 6.903810 -1.434307 0.082590 5 C -0.318769 -0.059012 -0.834197 -1.434307 7.746494 0.139789 6 N -0.007015 0.010792 0.042040 0.082590 0.139789 6.523573 7 C -0.009403 -0.023806 -0.122668 -0.245742 -0.017151 0.279259 8 N -0.006118 0.003639 -0.338824 0.205233 0.348585 0.002571 9 H 0.000902 -0.000043 0.003096 0.034199 -0.008017 -0.054338 10 H -0.000231 -0.000437 0.005805 0.036598 -0.074511 0.374839 11 N 0.390106 0.009341 -0.006441 0.001156 0.334378 -0.044459 12 F 0.028408 0.011238 0.075792 -0.086296 -0.009265 -0.002485 13 H 0.436928 -0.071357 -0.000225 0.007948 0.020133 -0.000626 7 8 9 10 11 12 1 C -0.009403 -0.006118 0.000902 -0.000231 0.390106 0.028408 2 N -0.023806 0.003639 -0.000043 -0.000437 0.009341 0.011238 3 C -0.122668 -0.338824 0.003096 0.005805 -0.006441 0.075792 4 C -0.245742 0.205233 0.034199 0.036598 0.001156 -0.086296 5 C -0.017151 0.348585 -0.008017 -0.074511 0.334378 -0.009265 6 N 0.279259 0.002571 -0.054338 0.374839 -0.044459 -0.002485 7 C 5.134244 0.361984 0.427893 -0.022377 0.014244 0.019834 8 N 0.361984 6.891190 -0.061320 -0.004219 0.009058 0.013919 9 H 0.427893 -0.061320 0.530829 -0.000278 0.000644 0.000017 10 H -0.022377 -0.004219 -0.000278 0.401173 0.013843 0.000043 11 N 0.014244 0.009058 0.000644 0.013843 6.714170 0.007529 12 F 0.019834 0.013919 0.000017 0.000043 0.007529 9.235732 13 H 0.000730 0.000580 0.000000 -0.000053 -0.073058 -0.000611 13 1 C 0.436928 2 N -0.071357 3 C -0.000225 4 C 0.007948 5 C 0.020133 6 N -0.000626 7 C 0.000730 8 N 0.000580 9 H 0.000000 10 H -0.000053 11 N -0.073058 12 F -0.000611 13 H 0.562765 Mulliken charges: 1 1 C 0.183040 2 N -0.387895 3 C 0.347300 4 C 0.412858 5 C 0.165851 6 N -0.346530 7 C 0.202959 8 N -0.426279 9 H 0.126415 10 H 0.269803 11 N -0.370510 12 F -0.293857 13 H 0.116846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.299886 2 N -0.387895 3 C 0.347300 4 C 0.412858 5 C 0.165851 6 N -0.076727 7 C 0.329374 8 N -0.426279 11 N -0.370510 12 F -0.293857 Electronic spatial extent (au): = 1131.7443 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8169 Y= -0.7319 Z= 0.0000 Tot= 4.8722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1085 YY= -60.3165 ZZ= -55.9096 XY= -4.2293 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6697 YY= -5.5383 ZZ= -1.1314 XY= -4.2293 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.9160 YYY= -6.1754 ZZZ= -0.0000 XYY= 5.1026 XXY= 12.2781 XXZ= 0.0000 XZZ= 5.9198 YZZ= 2.5340 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.2737 YYYY= -622.5879 ZZZZ= -56.0206 XXXY= 60.4114 XXXZ= -0.0000 YYYX= 20.3297 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -213.8624 XXZZ= -141.4416 YYZZ= -116.4149 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 24.8168 N-N= 5.018938167650D+02 E-N=-2.200543826551D+03 KE= 5.095299481523D+02 Symmetry A' KE= 4.891821290386D+02 Symmetry A" KE= 2.034781911369D+01 B after Tr= -0.007868 0.000000 0.055086 Rot= 1.000000 -0.000000 -0.000587 0.000000 Ang= -0.07 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 N,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,6,B9,5,A8,4,D7,0 N,5,B10,4,A9,3,D8,0 F,3,B11,4,A10,5,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.34549579 B2=1.3081237 B3=1.39184967 B4=1.40580417 B5=1.37181011 B6=1.37867857 B7=1.30417529 B8=1.07970232 B9=1.00816807 B10=1.32935661 B11=1.33011393 B12=1.08363568 A1=118.12180939 A2=121.88144031 A3=113.76491146 A4=104.63430804 A5=106.52392626 A6=113.71546389 A7=121.36329851 A8=126.01256404 A9=126.57391075 A10=120.70148639 A11=115.97880693 D1=0. D2=0. D3=180. D4=0. D5=0. D6=180. D7=180. D8=0. D9=180. D10=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\FOpt\RB3LYP\6-311+G(2d,p)\C5H3F1N4\ESSELMAN\02-Fe b-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C5H3N4F 6-fluoro-9H-purine\ \0,1\C,0.1872095392,0.0000000044,0.0706010066\N,0.138899451,0.00000000 55,1.4152292329\C,1.2697136314,-0.0000000019,2.0728361888\C,2.49933778 74,-0.0000000108,1.4207089447\C,2.3970108309,-0.0000000109,0.018633851 9\N,3.6955682761,-0.0000000202,-0.4236460676\C,4.492884809,-0.00000002 5,0.7010943213\N,3.8221194389,-0.0000000197,1.8195517419\H,5.569997454 9,-0.0000000325,0.6263585125\H,3.9937600526,-0.0000000228,-1.386706048 6\N,1.2745944668,-0.0000000036,-0.693665587\F,1.2056100487,-0.00000000 07,3.4014045164\H,-0.7692600773,0.0000000107,-0.4387438254\\Version=ES 64L-G16RevC.01\State=1-A'\HF=-511.3433939\RMSD=2.220e-09\RMSF=1.069e-0 4\Dipole=1.1843441,0.,-1.5072355\Quadrupole=3.8435436,-0.8411646,-3.00 2379,0.,-4.3319277,0.\PG=CS [SG(C5H3F1N4)]\\@ The archive entry for this job was punched. IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 1 hours 3 minutes 59.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 4.8 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 2 17:17:53 2026. 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-1704971/324368/Gau-85920.chk" -------------------------- C5H3N4F 6-fluoro-9H-purine -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1872095392,0.0000000044,0.0706010066 N,0,0.138899451,0.0000000055,1.4152292329 C,0,1.2697136314,-0.0000000019,2.0728361888 C,0,2.4993377874,-0.0000000108,1.4207089447 C,0,2.3970108309,-0.0000000109,0.0186338519 N,0,3.6955682761,-0.0000000202,-0.4236460676 C,0,4.492884809,-0.000000025,0.7010943213 N,0,3.8221194389,-0.0000000197,1.8195517419 H,0,5.5699974549,-0.0000000325,0.6263585125 H,0,3.9937600526,-0.0000000228,-1.3867060486 N,0,1.2745944668,-0.0000000036,-0.693665587 F,0,1.2056100487,-0.0000000007,3.4014045164 H,0,-0.7692600773,0.0000000107,-0.4387438254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.3291 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0836 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3081 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3918 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.3301 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4058 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.3816 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.3294 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.3787 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0082 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3042 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 127.159 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 115.9788 calculate D2E/DX2 analytically ! ! A3 A(11,1,13) 116.8621 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1218 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 121.8814 calculate D2E/DX2 analytically ! ! A6 A(2,3,12) 117.4171 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 120.7015 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 113.7649 calculate D2E/DX2 analytically ! ! A9 A(3,4,8) 135.2819 calculate D2E/DX2 analytically ! ! A10 A(5,4,8) 110.9532 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 104.6343 calculate D2E/DX2 analytically ! ! A12 A(4,5,11) 126.5739 calculate D2E/DX2 analytically ! ! A13 A(6,5,11) 128.7918 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 106.5239 calculate D2E/DX2 analytically ! ! A15 A(5,6,10) 126.0126 calculate D2E/DX2 analytically ! ! A16 A(7,6,10) 127.4635 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 113.7155 calculate D2E/DX2 analytically ! ! A18 A(6,7,9) 121.3633 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 124.9212 calculate D2E/DX2 analytically ! ! A20 A(4,8,7) 104.1731 calculate D2E/DX2 analytically ! ! A21 A(1,11,5) 112.4989 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,11,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(13,1,11,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(12,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,8,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,11,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,1) 180.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D25 D(10,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D26 D(10,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,4) 0.0 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187210 0.000000 0.070601 2 7 0 0.138899 0.000000 1.415229 3 6 0 1.269714 -0.000000 2.072836 4 6 0 2.499338 -0.000000 1.420709 5 6 0 2.397011 -0.000000 0.018634 6 7 0 3.695568 -0.000000 -0.423646 7 6 0 4.492885 -0.000000 0.701094 8 7 0 3.822119 -0.000000 1.819552 9 1 0 5.569997 -0.000000 0.626359 10 1 0 3.993760 -0.000000 -1.386706 11 7 0 1.274594 -0.000000 -0.693666 12 9 0 1.205610 -0.000000 3.401405 13 1 0 -0.769260 0.000000 -0.438744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.345496 0.000000 3 C 2.276128 1.308124 0.000000 4 C 2.677448 2.360445 1.391850 0.000000 5 C 2.210412 2.655098 2.343191 1.405804 0.000000 6 N 3.543002 4.003918 3.480976 2.198320 1.371810 7 C 4.351593 4.412162 3.502929 2.119452 2.204187 8 N 4.033782 3.705346 2.564942 1.381603 2.296571 9 H 5.411402 5.488091 4.537041 3.171741 3.230661 10 H 4.075975 4.765584 4.403278 3.180389 2.127108 11 N 1.329101 2.395254 2.766506 2.443476 1.329357 12 F 3.483015 2.254499 1.330114 2.365774 3.586443 13 H 1.083636 2.064454 3.235034 3.760492 3.199135 6 7 8 9 10 6 N 0.000000 7 C 1.378679 0.000000 8 N 2.246765 1.304175 0.000000 9 H 2.148487 1.079702 2.116315 0.000000 10 H 1.008168 2.146634 3.210849 2.556747 0.000000 11 N 2.435985 3.507527 3.578567 4.493657 2.806095 12 F 4.564089 4.254157 3.057512 5.171920 5.540739 13 H 4.464854 5.384181 5.116704 6.428112 4.856438 11 12 13 11 N 0.000000 12 F 4.095651 0.000000 13 H 2.059691 4.318200 0.000000 Stoichiometry C5H3FN4 Framework group CS[SG(C5H3FN4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761201 -1.988629 -0.000000 2 7 0 1.716899 -1.041528 0.000000 3 6 0 1.342761 0.211950 0.000000 4 6 0 -0.000000 0.578335 0.000000 5 6 0 -0.885217 -0.513763 -0.000000 6 7 0 -2.134574 0.052780 -0.000000 7 6 0 -1.945825 1.418477 -0.000000 8 7 0 -0.691214 1.774600 0.000000 9 1 0 -2.782152 2.101349 -0.000000 10 1 0 -3.011217 -0.445115 -0.000000 11 7 0 -0.554641 -1.801361 -0.000000 12 9 0 2.298978 1.136532 0.000000 13 1 0 1.109745 -3.014681 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3681169 1.5467627 0.9356392 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 205 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 288 basis functions, 444 primitive gaussians, 308 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.8938167650 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 7.01D-06 NBF= 205 83 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 205 83 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324368/Gau-85920.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (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') 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) = -511.343393858 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 288 NBasis= 288 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 288 NOA= 35 NOB= 35 NVA= 253 NVB= 253 **** Warning!!: The largest alpha MO coefficient is 0.12038235D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1313442894. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.11D-14 2.38D-09 XBig12= 1.41D+02 8.49D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.11D-14 2.38D-09 XBig12= 4.72D+01 1.19D+00. 39 vectors produced by pass 2 Test12= 2.11D-14 2.38D-09 XBig12= 4.94D-01 1.10D-01. 39 vectors produced by pass 3 Test12= 2.11D-14 2.38D-09 XBig12= 2.74D-03 8.72D-03. 39 vectors produced by pass 4 Test12= 2.11D-14 2.38D-09 XBig12= 1.01D-05 4.75D-04. 38 vectors produced by pass 5 Test12= 2.11D-14 2.38D-09 XBig12= 2.19D-08 2.49D-05. 18 vectors produced by pass 6 Test12= 2.11D-14 2.38D-09 XBig12= 3.64D-11 1.01D-06. 4 vectors produced by pass 7 Test12= 2.11D-14 2.38D-09 XBig12= 5.12D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 255 with 42 vectors. Isotropic polarizability for W= 0.000000 82.67 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.71271 -14.40419 -14.34099 -14.33580 -14.33500 Alpha occ. eigenvalues -- -10.31995 -10.27418 -10.27347 -10.26139 -10.23179 Alpha occ. eigenvalues -- -1.25848 -1.06709 -1.00613 -0.93439 -0.90334 Alpha occ. eigenvalues -- -0.80386 -0.70154 -0.68650 -0.65864 -0.61569 Alpha occ. eigenvalues -- -0.57983 -0.54019 -0.51301 -0.50868 -0.49247 Alpha occ. eigenvalues -- -0.47861 -0.45853 -0.42030 -0.41361 -0.35485 Alpha occ. eigenvalues -- -0.34877 -0.31628 -0.30457 -0.28709 -0.27377 Alpha virt. eigenvalues -- -0.06266 -0.03295 -0.01763 0.00296 0.01126 Alpha virt. eigenvalues -- 0.02051 0.02761 0.03851 0.04769 0.05933 Alpha virt. eigenvalues -- 0.06628 0.07277 0.07906 0.09024 0.09463 Alpha virt. eigenvalues -- 0.11596 0.12326 0.12547 0.12737 0.13161 Alpha virt. eigenvalues -- 0.14794 0.15077 0.15670 0.16332 0.16523 Alpha virt. eigenvalues -- 0.17684 0.18359 0.19212 0.19614 0.19926 Alpha virt. eigenvalues -- 0.20800 0.22434 0.22548 0.22766 0.23064 Alpha virt. eigenvalues -- 0.23683 0.24754 0.24845 0.25071 0.25672 Alpha virt. eigenvalues -- 0.27067 0.27604 0.28125 0.29701 0.31412 Alpha virt. eigenvalues -- 0.33161 0.33275 0.33614 0.35261 0.36210 Alpha virt. eigenvalues -- 0.38127 0.38657 0.40811 0.42604 0.45524 Alpha virt. eigenvalues -- 0.46745 0.47904 0.49993 0.51223 0.53068 Alpha virt. eigenvalues -- 0.53536 0.55284 0.55416 0.56751 0.57288 Alpha virt. eigenvalues -- 0.60058 0.60233 0.63942 0.65471 0.65993 Alpha virt. eigenvalues -- 0.67248 0.67688 0.68815 0.69831 0.71628 Alpha virt. eigenvalues -- 0.73674 0.75373 0.75526 0.76947 0.78604 Alpha virt. eigenvalues -- 0.78939 0.79242 0.80045 0.82334 0.82365 Alpha virt. eigenvalues -- 0.84434 0.85055 0.86124 0.87535 0.88235 Alpha virt. eigenvalues -- 0.88300 0.90586 0.91386 0.92512 0.93052 Alpha virt. eigenvalues -- 0.94687 0.95572 0.95853 0.97674 1.02106 Alpha virt. eigenvalues -- 1.03161 1.06312 1.10706 1.16936 1.18781 Alpha virt. eigenvalues -- 1.20261 1.22847 1.22908 1.28468 1.32569 Alpha virt. eigenvalues -- 1.32705 1.33505 1.34538 1.35313 1.36833 Alpha virt. eigenvalues -- 1.38600 1.39565 1.43369 1.44963 1.48528 Alpha virt. eigenvalues -- 1.48658 1.50342 1.51185 1.53052 1.53814 Alpha virt. eigenvalues -- 1.53839 1.55530 1.57251 1.59828 1.67206 Alpha virt. eigenvalues -- 1.70790 1.72752 1.76911 1.82773 1.82922 Alpha virt. eigenvalues -- 1.84001 1.86670 1.90728 1.91251 1.92273 Alpha virt. eigenvalues -- 1.96957 1.97673 2.02110 2.05837 2.07089 Alpha virt. eigenvalues -- 2.10739 2.15735 2.19087 2.19861 2.29377 Alpha virt. eigenvalues -- 2.38587 2.38829 2.46709 2.50398 2.55700 Alpha virt. eigenvalues -- 2.58218 2.59955 2.73189 2.77648 2.78636 Alpha virt. eigenvalues -- 2.79135 2.80634 2.81201 2.85819 2.85962 Alpha virt. eigenvalues -- 2.94586 2.95044 3.05094 3.12177 3.13477 Alpha virt. eigenvalues -- 3.16494 3.25222 3.25708 3.28062 3.31439 Alpha virt. eigenvalues -- 3.32919 3.33866 3.36784 3.39560 3.39830 Alpha virt. eigenvalues -- 3.40729 3.44153 3.45805 3.46042 3.52002 Alpha virt. eigenvalues -- 3.53812 3.56573 3.57166 3.57470 3.61103 Alpha virt. eigenvalues -- 3.61272 3.68611 3.72119 3.77228 3.77875 Alpha virt. eigenvalues -- 3.84789 3.86109 3.89858 3.90267 3.93034 Alpha virt. eigenvalues -- 3.95037 3.95345 3.96717 3.98632 4.05161 Alpha virt. eigenvalues -- 4.23410 4.43377 4.51957 4.59896 4.72512 Alpha virt. eigenvalues -- 4.87263 4.91523 4.95084 4.96031 4.98379 Alpha virt. eigenvalues -- 4.98717 5.01093 5.03847 5.07669 5.08715 Alpha virt. eigenvalues -- 5.12411 5.12944 5.15370 5.15665 5.19689 Alpha virt. eigenvalues -- 5.28772 5.31479 5.35570 5.44435 5.52599 Alpha virt. eigenvalues -- 5.56191 5.60265 5.68153 5.74697 5.80583 Alpha virt. eigenvalues -- 6.30998 6.47183 6.80357 9.07612 9.13693 Alpha virt. eigenvalues -- 9.25768 9.52288 9.72532 23.86647 23.99403 Alpha virt. eigenvalues -- 24.07986 24.11059 24.14293 35.58335 35.66631 Alpha virt. eigenvalues -- 35.69678 35.78603 66.83978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911674 0.375779 -0.167575 0.182274 -0.318769 -0.007015 2 N 0.375779 6.740706 0.490535 -0.099481 -0.059012 0.010792 3 C -0.167575 0.490535 6.506204 -0.000842 -0.834197 0.042040 4 C 0.182274 -0.099481 -0.000842 6.903809 -1.434307 0.082590 5 C -0.318769 -0.059012 -0.834197 -1.434307 7.746494 0.139788 6 N -0.007015 0.010792 0.042040 0.082590 0.139788 6.523574 7 C -0.009403 -0.023806 -0.122668 -0.245742 -0.017152 0.279259 8 N -0.006118 0.003639 -0.338824 0.205233 0.348585 0.002571 9 H 0.000902 -0.000043 0.003096 0.034199 -0.008017 -0.054338 10 H -0.000231 -0.000437 0.005805 0.036598 -0.074511 0.374839 11 N 0.390106 0.009341 -0.006441 0.001156 0.334378 -0.044459 12 F 0.028408 0.011238 0.075792 -0.086296 -0.009265 -0.002485 13 H 0.436928 -0.071357 -0.000225 0.007948 0.020133 -0.000626 7 8 9 10 11 12 1 C -0.009403 -0.006118 0.000902 -0.000231 0.390106 0.028408 2 N -0.023806 0.003639 -0.000043 -0.000437 0.009341 0.011238 3 C -0.122668 -0.338824 0.003096 0.005805 -0.006441 0.075792 4 C -0.245742 0.205233 0.034199 0.036598 0.001156 -0.086296 5 C -0.017152 0.348585 -0.008017 -0.074511 0.334378 -0.009265 6 N 0.279259 0.002571 -0.054338 0.374839 -0.044459 -0.002485 7 C 5.134244 0.361984 0.427893 -0.022377 0.014244 0.019834 8 N 0.361984 6.891190 -0.061320 -0.004219 0.009058 0.013919 9 H 0.427893 -0.061320 0.530829 -0.000278 0.000644 0.000017 10 H -0.022377 -0.004219 -0.000278 0.401173 0.013843 0.000043 11 N 0.014244 0.009058 0.000644 0.013843 6.714171 0.007529 12 F 0.019834 0.013919 0.000017 0.000043 0.007529 9.235732 13 H 0.000730 0.000580 0.000000 -0.000053 -0.073058 -0.000611 13 1 C 0.436928 2 N -0.071357 3 C -0.000225 4 C 0.007948 5 C 0.020133 6 N -0.000626 7 C 0.000730 8 N 0.000580 9 H 0.000000 10 H -0.000053 11 N -0.073058 12 F -0.000611 13 H 0.562765 Mulliken charges: 1 1 C 0.183040 2 N -0.387895 3 C 0.347299 4 C 0.412858 5 C 0.165852 6 N -0.346530 7 C 0.202959 8 N -0.426278 9 H 0.126415 10 H 0.269803 11 N -0.370511 12 F -0.293857 13 H 0.116846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.299886 2 N -0.387895 3 C 0.347299 4 C 0.412858 5 C 0.165852 6 N -0.076727 7 C 0.329374 8 N -0.426278 11 N -0.370511 12 F -0.293857 APT charges: 1 1 C 0.429527 2 N -0.606454 3 C 1.038960 4 C -0.073832 5 C 0.436033 6 N -0.446842 7 C 0.332985 8 N -0.438754 9 H 0.081439 10 H 0.256946 11 N -0.476757 12 F -0.571063 13 H 0.037814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467341 2 N -0.606454 3 C 1.038960 4 C -0.073832 5 C 0.436033 6 N -0.189896 7 C 0.414423 8 N -0.438754 11 N -0.476757 12 F -0.571063 Electronic spatial extent (au): = 1131.7443 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8169 Y= -0.7319 Z= -0.0000 Tot= 4.8722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1085 YY= -60.3165 ZZ= -55.9096 XY= -4.2293 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6697 YY= -5.5383 ZZ= -1.1314 XY= -4.2293 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.9160 YYY= -6.1754 ZZZ= 0.0000 XYY= 5.1026 XXY= 12.2781 XXZ= -0.0000 XZZ= 5.9198 YZZ= 2.5340 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.2738 YYYY= -622.5880 ZZZZ= -56.0206 XXXY= 60.4114 XXXZ= -0.0000 YYYX= 20.3297 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -213.8624 XXZZ= -141.4416 YYZZ= -116.4149 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 24.8168 N-N= 5.018938167650D+02 E-N=-2.200543821959D+03 KE= 5.095299470247D+02 Symmetry A' KE= 4.891821282394D+02 Symmetry A" KE= 2.034781878533D+01 Exact polarizability: 104.638 -12.521 97.809 0.000 0.000 45.555 Approx polarizability: 179.793 -13.319 163.070 0.000 0.000 71.992 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7713 -0.0006 -0.0004 0.0005 2.3903 6.3508 Low frequencies --- 168.0676 223.9819 299.7196 Diagonal vibrational polarizability: 7.7517726 7.3117790 16.0131119 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 -- 168.0676 223.9817 299.7196 Red. masses -- 9.2016 5.0787 10.2728 Frc consts -- 0.1531 0.1501 0.5437 IR Inten -- 0.6573 4.0012 1.6588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.18 0.00 0.00 -0.14 -0.03 0.06 0.00 2 7 0.00 0.00 -0.20 -0.00 0.00 -0.23 -0.09 0.07 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 0.08 0.05 0.11 0.00 4 6 -0.00 0.00 -0.25 -0.00 0.00 0.33 -0.01 0.22 -0.00 5 6 0.00 0.00 0.09 0.00 0.00 0.26 0.07 0.10 -0.00 6 7 0.00 -0.00 0.34 -0.00 -0.00 -0.07 -0.02 -0.14 -0.00 7 6 -0.00 -0.00 -0.05 -0.00 -0.00 -0.26 -0.27 -0.14 0.00 8 7 -0.00 0.00 -0.39 -0.00 0.00 0.03 -0.32 0.10 0.00 9 1 -0.00 -0.00 -0.05 -0.00 -0.00 -0.62 -0.39 -0.28 0.00 10 1 0.00 -0.00 0.54 0.00 -0.00 -0.36 0.11 -0.36 0.00 11 7 0.00 0.00 0.13 -0.00 0.00 0.15 -0.00 0.10 -0.00 12 9 0.00 -0.00 0.39 0.00 -0.00 -0.01 0.46 -0.29 -0.00 13 1 -0.00 0.00 -0.34 0.00 0.00 -0.37 -0.02 0.06 -0.00 4 5 6 A" A" A' Frequencies -- 304.7098 501.7894 526.0961 Red. masses -- 8.8306 1.3879 13.3245 Frc consts -- 0.4831 0.2059 2.1729 IR Inten -- 0.0246 92.8659 0.2090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.19 0.00 -0.00 -0.05 -0.30 0.10 -0.00 2 7 -0.00 0.00 -0.37 0.00 -0.00 0.03 -0.28 0.16 0.00 3 6 0.00 0.00 -0.21 -0.00 -0.00 0.05 0.17 0.27 0.00 4 6 -0.00 -0.00 -0.14 0.00 0.00 0.03 0.09 -0.15 0.00 5 6 -0.00 -0.00 -0.18 0.00 0.00 0.05 -0.08 -0.16 0.00 6 7 -0.00 0.00 -0.32 0.00 -0.00 -0.14 0.01 -0.10 -0.00 7 6 0.00 0.00 0.11 -0.00 -0.00 0.03 0.14 -0.13 -0.00 8 7 0.00 -0.00 0.22 -0.00 0.00 -0.04 0.16 -0.26 -0.00 9 1 0.00 0.00 0.28 -0.00 -0.00 0.11 0.22 -0.04 -0.00 10 1 -0.00 0.00 -0.02 0.00 -0.00 0.96 -0.01 -0.05 0.00 11 7 -0.00 -0.00 0.39 0.00 0.00 0.02 -0.37 -0.21 -0.00 12 9 0.00 0.00 0.16 -0.00 -0.00 -0.01 0.33 0.34 -0.00 13 1 0.00 0.00 0.56 -0.00 -0.00 -0.18 -0.11 0.16 -0.00 7 8 9 A' A" A' Frequencies -- 538.8544 582.0172 631.0268 Red. masses -- 6.3425 2.6472 9.5527 Frc consts -- 1.0851 0.5283 2.2412 IR Inten -- 10.7602 23.6147 4.4938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.14 0.00 -0.00 0.00 -0.19 -0.14 0.02 -0.00 2 7 -0.16 -0.14 -0.00 -0.00 0.00 0.13 0.35 -0.28 0.00 3 6 0.01 -0.05 -0.00 0.00 0.00 0.10 0.31 -0.20 0.00 4 6 0.13 0.18 -0.00 -0.00 -0.00 -0.14 0.12 -0.09 0.00 5 6 0.27 0.12 -0.00 -0.00 -0.00 0.02 -0.10 0.19 0.00 6 7 0.29 -0.13 0.00 -0.00 0.00 -0.08 -0.21 -0.02 0.00 7 6 0.02 -0.14 0.00 0.00 -0.00 0.09 -0.16 -0.06 -0.00 8 7 -0.04 0.14 0.00 0.00 -0.00 -0.01 -0.12 -0.16 -0.00 9 1 -0.14 -0.33 0.00 0.00 0.00 0.29 -0.08 0.04 -0.00 10 1 0.44 -0.39 -0.00 -0.00 0.00 -0.59 -0.12 -0.18 0.00 11 7 -0.10 0.06 0.00 -0.00 -0.00 0.20 -0.08 0.29 -0.00 12 9 -0.15 0.11 0.00 0.00 0.00 -0.04 0.06 0.22 -0.00 13 1 -0.26 -0.17 0.00 0.00 0.00 -0.65 -0.51 -0.10 -0.00 10 11 12 A" A" A' Frequencies -- 664.2980 686.3456 721.0569 Red. masses -- 3.4519 9.5434 8.8622 Frc consts -- 0.8975 2.6487 2.7148 IR Inten -- 7.2188 3.3568 3.3590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 0.00 -0.00 0.02 -0.09 0.39 -0.00 2 7 -0.00 -0.00 0.12 -0.00 -0.00 -0.22 0.00 0.17 0.00 3 6 -0.00 -0.00 -0.10 -0.00 0.00 0.61 -0.10 0.03 0.00 4 6 0.00 0.00 -0.16 0.00 0.00 0.03 0.03 -0.08 0.00 5 6 0.00 0.00 -0.06 0.00 -0.00 -0.52 -0.01 0.12 0.00 6 7 0.00 0.00 0.11 0.00 0.00 0.18 0.05 -0.17 -0.00 7 6 -0.00 0.00 -0.22 0.00 0.00 -0.03 0.17 -0.21 -0.00 8 7 -0.00 -0.00 0.28 -0.00 -0.00 -0.03 0.17 -0.24 -0.00 9 1 -0.00 -0.00 -0.69 -0.00 -0.00 -0.32 0.24 -0.14 -0.00 10 1 0.00 0.00 0.52 0.00 0.00 0.38 0.14 -0.33 0.00 11 7 0.00 -0.00 0.07 0.00 -0.00 0.12 -0.04 0.35 -0.00 12 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 -0.15 -0.23 -0.00 13 1 0.00 -0.00 -0.24 0.00 -0.00 0.05 -0.20 0.37 -0.00 13 14 15 A" A" A' Frequencies -- 821.5291 876.6232 886.1937 Red. masses -- 8.4525 1.4938 9.3658 Frc consts -- 3.3611 0.6763 4.3336 IR Inten -- 9.6642 7.9251 17.9619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.16 0.00 -0.00 -0.02 -0.10 0.33 0.00 2 7 -0.00 0.00 0.20 -0.00 -0.00 0.02 0.42 0.04 -0.00 3 6 -0.00 0.00 -0.36 -0.00 0.00 -0.03 0.08 -0.00 -0.00 4 6 0.00 -0.00 0.46 0.00 0.00 0.07 0.01 -0.02 -0.00 5 6 0.00 -0.00 -0.41 0.00 0.00 -0.05 -0.02 -0.10 -0.00 6 7 0.00 0.00 0.04 0.00 0.00 0.04 0.22 0.03 0.00 7 6 0.00 0.00 0.15 -0.00 0.00 -0.18 -0.06 0.06 -0.00 8 7 0.00 -0.00 -0.16 -0.00 -0.00 0.02 -0.10 0.18 0.00 9 1 0.00 0.00 -0.55 -0.00 0.00 0.98 -0.28 -0.21 -0.00 10 1 0.00 -0.00 0.05 0.00 -0.00 0.06 0.27 -0.06 -0.00 11 7 -0.00 -0.00 0.18 0.00 -0.00 0.02 -0.35 -0.32 -0.00 12 9 -0.00 0.00 0.04 -0.00 -0.00 0.00 -0.09 -0.11 0.00 13 1 0.00 -0.00 -0.19 0.00 -0.00 -0.00 -0.01 0.38 -0.00 16 17 18 A' A" A' Frequencies -- 941.0921 971.7317 1073.8022 Red. masses -- 7.9839 1.4490 1.7558 Frc consts -- 4.1661 0.8061 1.1928 IR Inten -- 17.6915 4.8111 12.4767 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 -0.19 0.00 0.01 0.00 2 7 0.08 -0.08 -0.00 0.00 -0.00 0.03 -0.00 0.00 0.00 3 6 -0.04 -0.02 -0.00 -0.00 -0.00 0.03 0.01 0.00 -0.00 4 6 -0.03 0.13 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 5 6 -0.19 -0.08 -0.00 -0.00 -0.00 0.03 0.02 -0.02 -0.00 6 7 -0.25 -0.28 0.00 -0.00 -0.00 -0.01 0.03 0.15 0.00 7 6 0.27 -0.22 -0.00 0.00 -0.00 0.00 0.02 -0.19 -0.00 8 7 0.16 0.45 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.00 9 1 0.12 -0.41 0.00 -0.00 -0.00 -0.02 -0.18 -0.45 0.00 10 1 -0.48 0.11 -0.00 -0.00 0.00 -0.00 -0.31 0.78 0.00 11 7 -0.04 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.02 0.00 12 9 0.04 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 13 1 -0.10 -0.02 -0.00 -0.00 0.00 0.98 -0.02 0.00 -0.00 19 20 21 A' A' A' Frequencies -- 1111.6787 1191.6781 1265.1017 Red. masses -- 5.6087 6.3014 2.1291 Frc consts -- 4.0839 5.2724 2.0077 IR Inten -- 93.0032 28.9090 21.6340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.00 0.03 -0.28 0.00 0.03 0.14 0.00 2 7 0.06 -0.07 -0.00 0.29 0.06 0.00 -0.03 -0.13 0.00 3 6 -0.22 -0.06 -0.00 -0.25 0.16 0.00 -0.08 -0.03 0.00 4 6 -0.30 -0.21 -0.00 -0.17 0.26 0.00 0.01 0.05 0.00 5 6 -0.16 -0.09 -0.00 0.04 0.10 0.00 0.06 -0.11 0.00 6 7 0.28 0.01 0.00 0.01 0.02 -0.00 0.04 -0.04 -0.00 7 6 0.03 0.06 -0.00 0.07 -0.11 0.00 0.06 0.00 0.00 8 7 0.00 0.05 0.00 0.05 -0.18 -0.00 -0.14 -0.02 -0.00 9 1 -0.38 -0.44 -0.00 0.48 0.36 -0.00 0.58 0.63 0.00 10 1 0.33 -0.06 0.00 0.05 -0.05 0.00 -0.17 0.34 0.00 11 7 0.08 0.16 -0.00 -0.19 -0.00 -0.00 0.01 0.01 -0.00 12 9 0.15 0.10 0.00 0.05 -0.00 -0.00 0.03 0.03 -0.00 13 1 -0.39 -0.11 0.00 -0.21 -0.38 -0.00 -0.13 0.10 -0.00 22 23 24 A' A' A' Frequencies -- 1305.5078 1319.8951 1357.4573 Red. masses -- 3.9069 4.6072 3.0756 Frc consts -- 3.9232 4.7290 3.3391 IR Inten -- 3.9659 96.8103 85.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.03 0.00 0.08 -0.15 -0.00 -0.01 0.10 0.00 2 7 -0.07 -0.17 0.00 0.02 0.01 -0.00 -0.00 -0.11 0.00 3 6 -0.10 0.03 0.00 0.12 0.34 0.00 -0.02 0.07 0.00 4 6 0.13 0.04 0.00 0.12 -0.18 -0.00 0.03 0.24 0.00 5 6 -0.12 -0.03 0.00 -0.02 -0.16 0.00 -0.04 -0.11 0.00 6 7 0.02 0.06 -0.00 0.04 -0.07 -0.00 0.00 -0.08 -0.00 7 6 -0.00 0.00 0.00 0.04 0.10 -0.00 -0.09 0.15 0.00 8 7 0.00 -0.04 -0.00 -0.11 0.07 0.00 0.13 -0.13 -0.00 9 1 -0.24 -0.29 0.00 -0.01 0.06 0.00 -0.52 -0.36 0.00 10 1 0.23 -0.31 0.00 -0.14 0.26 0.00 -0.18 0.21 0.00 11 7 -0.22 0.09 -0.00 -0.07 0.15 -0.00 0.08 -0.04 -0.00 12 9 0.01 0.02 -0.00 -0.08 -0.08 -0.00 -0.01 -0.00 -0.00 13 1 0.66 0.14 -0.00 -0.65 -0.42 0.00 -0.58 -0.09 -0.00 25 26 27 A' A' A' Frequencies -- 1410.6235 1418.5563 1495.1354 Red. masses -- 3.1783 2.8408 3.2889 Frc consts -- 3.7262 3.3680 4.3317 IR Inten -- 34.1198 5.9312 77.4914 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 -0.00 -0.02 -0.03 0.00 -0.15 0.01 -0.00 2 7 -0.01 -0.05 -0.00 0.04 0.03 0.00 0.03 -0.20 -0.00 3 6 -0.12 0.04 -0.00 -0.10 -0.04 0.00 0.10 0.24 -0.00 4 6 -0.00 -0.11 -0.00 -0.02 -0.10 0.00 -0.17 0.02 -0.00 5 6 0.24 -0.07 -0.00 0.25 -0.00 0.00 0.05 -0.09 -0.00 6 7 -0.15 0.15 0.00 -0.05 -0.14 -0.00 -0.01 0.06 0.00 7 6 -0.08 -0.09 -0.00 -0.07 0.14 0.00 -0.05 -0.06 -0.00 8 7 0.09 0.07 0.00 0.06 0.00 -0.00 0.08 0.02 0.00 9 1 -0.04 -0.03 0.00 -0.31 -0.10 0.00 0.09 0.11 -0.00 10 1 0.20 -0.50 -0.00 -0.43 0.52 0.00 0.12 -0.17 -0.00 11 7 -0.02 -0.03 0.00 -0.11 0.08 -0.00 0.07 0.06 -0.00 12 9 0.03 0.02 0.00 0.03 0.02 -0.00 -0.03 -0.03 0.00 13 1 -0.70 -0.16 0.00 0.51 0.15 -0.00 0.80 0.33 0.00 28 29 30 A' A' A' Frequencies -- 1515.5733 1601.7145 1650.8309 Red. masses -- 4.4396 7.5408 8.7477 Frc consts -- 6.0082 11.3982 14.0459 IR Inten -- 34.7962 220.8267 148.9155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.00 -0.29 -0.11 -0.00 -0.10 0.02 -0.00 2 7 0.03 -0.10 0.00 0.13 0.14 -0.00 0.05 -0.17 0.00 3 6 -0.08 0.10 0.00 -0.26 -0.08 -0.00 -0.33 0.26 0.00 4 6 0.01 -0.03 0.00 0.39 0.08 -0.00 0.32 -0.22 -0.00 5 6 0.10 0.12 0.00 -0.07 -0.39 -0.00 -0.17 0.38 0.00 6 7 -0.13 0.02 -0.00 -0.05 0.12 0.00 0.08 -0.07 -0.00 7 6 0.36 0.14 0.00 -0.02 0.00 -0.00 -0.20 -0.09 0.00 8 7 -0.22 -0.09 -0.00 -0.05 0.02 0.00 0.08 0.06 0.00 9 1 -0.30 -0.71 0.00 -0.04 -0.02 0.00 0.08 0.28 -0.00 10 1 0.04 -0.30 0.00 0.22 -0.37 0.00 -0.19 0.43 -0.00 11 7 0.07 -0.09 -0.00 0.10 0.14 -0.00 0.15 -0.19 0.00 12 9 0.01 0.00 -0.00 0.02 0.01 0.00 0.03 0.01 -0.00 13 1 0.10 0.09 -0.00 0.46 0.16 0.00 0.08 0.07 -0.00 31 32 33 A' A' A' Frequencies -- 3184.5501 3237.4953 3643.8209 Red. masses -- 1.0918 1.0977 1.0813 Frc consts -- 6.5234 6.7785 8.4588 IR Inten -- 8.2784 0.2452 97.5160 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 -0.04 -0.00 7 6 0.00 0.00 -0.00 -0.07 0.06 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.00 0.00 0.00 0.77 -0.63 -0.00 0.01 -0.01 -0.00 10 1 0.00 0.00 -0.00 -0.01 0.00 0.00 0.87 0.49 0.00 11 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.32 0.94 -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 7 and mass 14.00307 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 7 and mass 14.00307 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 7 and mass 14.00307 Atom 12 has atomic number 9 and mass 18.99840 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 138.03417 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 762.099725 1166.786080 1928.885805 X 0.959549 0.281542 0.000000 Y -0.281542 0.959549 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11365 0.07423 0.04490 Rotational constants (GHZ): 2.36812 1.54676 0.93564 Zero-point vibrational energy 228059.4 (Joules/Mol) 54.50750 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.81 322.26 431.23 438.41 721.96 (Kelvin) 756.94 775.29 837.39 907.91 955.78 987.50 1037.44 1182.00 1261.27 1275.04 1354.02 1398.11 1544.96 1599.46 1714.56 1820.20 1878.33 1899.03 1953.08 2029.57 2040.99 2151.17 2180.57 2304.51 2375.18 4581.86 4658.03 5242.65 Zero-point correction= 0.086863 (Hartree/Particle) Thermal correction to Energy= 0.093374 Thermal correction to Enthalpy= 0.094318 Thermal correction to Gibbs Free Energy= 0.055586 Sum of electronic and zero-point Energies= -511.256531 Sum of electronic and thermal Energies= -511.250020 Sum of electronic and thermal Enthalpies= -511.249076 Sum of electronic and thermal Free Energies= -511.287808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.593 25.494 81.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.679 Rotational 0.889 2.981 28.930 Vibrational 56.815 19.533 11.909 Vibration 1 0.625 1.882 2.457 Vibration 2 0.649 1.805 1.927 Vibration 3 0.692 1.674 1.418 Vibration 4 0.696 1.665 1.391 Vibration 5 0.857 1.246 0.654 Vibration 6 0.881 1.192 0.596 Vibration 7 0.894 1.164 0.568 Vibration 8 0.939 1.070 0.482 Q Log10(Q) Ln(Q) Total Bot 0.270506D-25 -25.567824 -58.872090 Total V=0 0.243476D+15 14.386457 33.126041 Vib (Bot) 0.905195D-39 -39.043258 -89.900424 Vib (Bot) 1 0.119983D+01 0.079119 0.182178 Vib (Bot) 2 0.881638D+00 -0.054710 -0.125973 Vib (Bot) 3 0.634615D+00 -0.197490 -0.454737 Vib (Bot) 4 0.622459D+00 -0.205889 -0.474077 Vib (Bot) 5 0.327013D+00 -0.485435 -1.117756 Vib (Bot) 6 0.305095D+00 -0.515564 -1.187131 Vib (Bot) 7 0.294340D+00 -0.531151 -1.223020 Vib (Bot) 8 0.261288D+00 -0.582881 -1.342134 Vib (V=0) 0.814746D+01 0.911022 2.097707 Vib (V=0) 1 0.179984D+01 0.255234 0.587698 Vib (V=0) 2 0.151355D+01 0.179997 0.414459 Vib (V=0) 3 0.130792D+01 0.116581 0.268439 Vib (V=0) 4 0.129841D+01 0.113411 0.261139 Vib (V=0) 5 0.109744D+01 0.040382 0.092982 Vib (V=0) 6 0.108573D+01 0.035723 0.082255 Vib (V=0) 7 0.108020D+01 0.033506 0.077149 Vib (V=0) 8 0.106416D+01 0.027005 0.062181 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637432D+08 7.804434 17.970373 Rotational 0.468814D+06 5.671000 13.057961 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122120 0.000000000 0.000159006 2 7 0.000147189 -0.000000000 -0.000150943 3 6 -0.000085677 0.000000000 -0.000128029 4 6 -0.000050785 0.000000000 0.000089465 5 6 -0.000190835 0.000000000 -0.000248381 6 7 0.000155579 -0.000000000 -0.000078050 7 6 -0.000001804 -0.000000000 -0.000249511 8 7 -0.000073560 0.000000000 0.000198205 9 1 0.000018900 -0.000000000 0.000015719 10 1 -0.000000480 0.000000000 0.000068176 11 7 0.000139044 -0.000000000 0.000187211 12 9 -0.000010326 0.000000000 0.000160011 13 1 0.000074875 -0.000000000 -0.000022880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249511 RMS 0.000106914 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212056 RMS 0.000058114 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 --- 0.00458 0.01353 0.01855 0.02124 0.02611 Eigenvalues --- 0.02986 0.04150 0.05099 0.05616 0.05896 Eigenvalues --- 0.09828 0.11685 0.13275 0.17597 0.19544 Eigenvalues --- 0.22539 0.22588 0.23835 0.24427 0.28425 Eigenvalues --- 0.32266 0.35185 0.36153 0.37001 0.38562 Eigenvalues --- 0.40813 0.43382 0.46658 0.47309 0.48248 Eigenvalues --- 0.52195 0.56394 0.60894 Angle between quadratic step and forces= 28.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017411 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.75D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54262 -0.00015 0.00000 -0.00052 -0.00052 2.54210 R2 2.51164 -0.00001 0.00000 0.00013 0.00013 2.51177 R3 2.04777 -0.00006 0.00000 -0.00016 -0.00016 2.04762 R4 2.47200 -0.00009 0.00000 -0.00016 -0.00016 2.47184 R5 2.63021 0.00001 0.00000 -0.00004 -0.00004 2.63017 R6 2.51355 0.00016 0.00000 0.00041 0.00041 2.51397 R7 2.65658 0.00012 0.00000 0.00042 0.00042 2.65701 R8 2.61085 0.00000 0.00000 -0.00001 -0.00001 2.61084 R9 2.59235 0.00011 0.00000 0.00033 0.00033 2.59267 R10 2.51212 -0.00021 0.00000 -0.00060 -0.00060 2.51152 R11 2.60532 -0.00006 0.00000 -0.00031 -0.00031 2.60502 R12 1.90516 -0.00006 0.00000 -0.00014 -0.00014 1.90502 R13 2.46453 0.00021 0.00000 0.00041 0.00041 2.46494 R14 2.04034 0.00002 0.00000 0.00005 0.00005 2.04039 A1 2.21934 -0.00001 0.00000 -0.00022 -0.00022 2.21913 A2 2.02421 0.00006 0.00000 0.00060 0.00060 2.02481 A3 2.03963 -0.00005 0.00000 -0.00038 -0.00038 2.03925 A4 2.06161 0.00005 0.00000 0.00028 0.00028 2.06189 A5 2.12723 -0.00005 0.00000 -0.00013 -0.00013 2.12710 A6 2.04931 0.00002 0.00000 0.00005 0.00005 2.04936 A7 2.10664 0.00003 0.00000 0.00008 0.00008 2.10672 A8 1.98557 0.00002 0.00000 -0.00001 -0.00001 1.98556 A9 2.36111 0.00001 0.00000 0.00000 0.00000 2.36112 A10 1.93650 -0.00002 0.00000 0.00001 0.00001 1.93651 A11 1.82621 0.00003 0.00000 -0.00007 -0.00007 1.82614 A12 2.20913 -0.00007 0.00000 -0.00020 -0.00020 2.20893 A13 2.24784 0.00004 0.00000 0.00028 0.00028 2.24812 A14 1.85919 -0.00003 0.00000 -0.00002 -0.00002 1.85917 A15 2.19933 0.00003 0.00000 0.00019 0.00019 2.19953 A16 2.22466 -0.00000 0.00000 -0.00017 -0.00017 2.22449 A17 1.98471 0.00004 0.00000 0.00020 0.00020 1.98491 A18 2.11819 -0.00000 0.00000 0.00012 0.00012 2.11831 A19 2.18029 -0.00003 0.00000 -0.00032 -0.00032 2.17997 A20 1.81816 -0.00002 0.00000 -0.00012 -0.00012 1.81805 A21 1.96348 0.00007 0.00000 0.00029 0.00029 1.96376 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-3.222038D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 -DE/DX = -0.0002 ! ! R2 R(1,11) 1.3291 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0836 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3081 -DE/DX = -0.0001 ! ! R5 R(3,4) 1.3918 -DE/DX = 0.0 ! ! R6 R(3,12) 1.3301 -DE/DX = 0.0002 ! ! R7 R(4,5) 1.4058 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.3816 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3718 -DE/DX = 0.0001 ! ! R10 R(5,11) 1.3294 -DE/DX = -0.0002 ! ! R11 R(6,7) 1.3787 -DE/DX = -0.0001 ! ! R12 R(6,10) 1.0082 -DE/DX = -0.0001 ! ! R13 R(7,8) 1.3042 -DE/DX = 0.0002 ! ! R14 R(7,9) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,11) 127.159 -DE/DX = 0.0 ! ! A2 A(2,1,13) 115.9788 -DE/DX = 0.0001 ! ! A3 A(11,1,13) 116.8621 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 118.1218 -DE/DX = 0.0 ! ! A5 A(2,3,4) 121.8814 -DE/DX = 0.0 ! ! A6 A(2,3,12) 117.4171 -DE/DX = 0.0 ! ! A7 A(4,3,12) 120.7015 -DE/DX = 0.0 ! ! A8 A(3,4,5) 113.7649 -DE/DX = 0.0 ! ! A9 A(3,4,8) 135.2819 -DE/DX = 0.0 ! ! A10 A(5,4,8) 110.9532 -DE/DX = 0.0 ! ! A11 A(4,5,6) 104.6343 -DE/DX = 0.0 ! ! A12 A(4,5,11) 126.5739 -DE/DX = -0.0001 ! ! A13 A(6,5,11) 128.7918 -DE/DX = 0.0 ! ! A14 A(5,6,7) 106.5239 -DE/DX = 0.0 ! ! A15 A(5,6,10) 126.0126 -DE/DX = 0.0 ! ! A16 A(7,6,10) 127.4635 -DE/DX = 0.0 ! ! A17 A(6,7,8) 113.7155 -DE/DX = 0.0 ! ! A18 A(6,7,9) 121.3633 -DE/DX = 0.0 ! ! A19 A(8,7,9) 124.9212 -DE/DX = 0.0 ! ! A20 A(4,8,7) 104.1731 -DE/DX = 0.0 ! ! A21 A(1,11,5) 112.4989 -DE/DX = 0.0001 ! ! D1 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,11,5) 0.0 -DE/DX = 0.0 ! ! D4 D(13,1,11,5) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D9 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(12,3,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,11) 0.0 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(8,4,5,11) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(5,4,8,7) 0.0 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,5,6,7) 180.0 -DE/DX = 0.0 ! ! D20 D(11,5,6,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,11,1) 0.0 -DE/DX = 0.0 ! ! D22 D(6,5,11,1) 180.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,6,7,8) 180.0 -DE/DX = 0.0 ! ! D26 D(10,6,7,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,4) 0.0 -DE/DX = 0.0 ! ! D28 D(9,7,8,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.191688D+01 0.487222D+01 0.162520D+02 x 0.118435D+01 0.301031D+01 0.100413D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.150723D+01 -0.383100D+01 -0.127789D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.826675D+02 0.122501D+02 0.136300D+02 aniso 0.600356D+02 0.889635D+01 0.989853D+01 xx 0.113934D+03 0.168833D+02 0.187852D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.455552D+02 0.675059D+01 0.751104D+01 zx -0.262193D+01 -0.388530D+00 -0.432298D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.885133D+02 0.131163D+02 0.145939D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.36060298 -0.00000001 0.11367518 7 1.85876576 0.00000000 -1.94069027 6 4.30682456 0.00000002 -1.59751390 6 5.37249868 0.00000003 0.80714157 6 3.58343373 0.00000001 2.77098723 7 4.99654583 0.00000002 4.94431851 6 7.49447658 0.00000004 4.20400786 7 7.80367372 0.00000004 1.75894640 1 9.00768066 0.00000005 5.57265959 1 4.31518516 0.00000002 6.72347228 7 1.08399587 -0.00000000 2.51888252 9 5.76276901 0.00000003 -3.64645622 1 -1.65529399 -0.00000002 -0.24624208 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.191688D+01 0.487222D+01 0.162520D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.191688D+01 0.487222D+01 0.162520D+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 0.826675D+02 0.122501D+02 0.136300D+02 aniso 0.600356D+02 0.889635D+01 0.989853D+01 xx 0.101682D+03 0.150678D+02 0.167652D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.455552D+02 0.675059D+01 0.751104D+01 zx 0.129699D+02 0.192195D+01 0.213845D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.100765D+03 0.149318D+02 0.166139D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\Freq\RB3LYP\6-311+G(2d,p)\C5H3F1N4\ESSELMAN\02-Fe b-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C5H3N4F 6-fluoro-9H-purine\\0,1\C,0.1872095392,0.000000 0044,0.0706010066\N,0.138899451,0.0000000055,1.4152292329\C,1.26971363 14,-0.0000000019,2.0728361888\C,2.4993377874,-0.0000000108,1.420708944 7\C,2.3970108309,-0.0000000109,0.0186338519\N,3.6955682761,-0.00000002 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2,0.00000048,0.,-0.00006818,-0.00013904,0.,-0.00018721,0.00001033,0.,- 0.00016001,-0.00007488,0.,0.00002288\\\@ The archive entry for this job was punched. K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 52 minutes 10.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 17.7 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 2 17:21:11 2026.