$ADFBIN/quild << eor title Geometry optimization EPRINT SFO NOEIG NOOVL END XC GGA BLYP END ATOMS O .000000 .000000 .000000 C .000000 .000000 1.128100 END BASIS type DZ core NONE END GEOMETRY END SCF diis ok=0.01 converge 1.0e-5 1.0e-5 END QUILD cvg_grd 1.0e-4 numgrad 1 SMETAGGA B3LYP(VWN5) END METAGGA HFEXCHANGE INTEGRATION 5.0 5.0 endinput eor




