# 2-cation 
! PBE0 ma-def2-TZVP AutoAux D4 VeryTightSCF TightOPT 
%basis
  PCDTrimAuxJ Coulomb
  PCDTrimAuxC Coulomb
  PCDTrimAuxJK Coulomb
  PCDThresh -1
end
%pal nproc 12 end
%maxcore 10000
%scf
  DirectResetFreq 1
  DIISMaxEq 40
end
%geom
  EnforceStrictConvergence true  
end
* xyzfile 2 1 3j-f-cation_water.xyz