% Created by MoleCuilder mpqc: ( savestate = no do_gradient = yes mole: ( basis = $:basis molecule = $:molecule memory = 16000000 reference: ( maxiter = 1000 basis = $:basis molecule = $:molecule memory = 16000000 ) ) ) molecule: ( unit = angstrom { atoms geometry } = { H [ 0 0 0 ] } ) basis: ( name = "3-21G" molecule = $:molecule )