***B3LYP/LANL2DZ Basis Ground State Opt. memory,10,m file,1,nopropyl.b3lyp.lanl2dz.s0.opt.int !binary integral file file,2,nopropyl.b3lyp.lanl2dz.s0.opt.wfn !binary wavefunction file gprint,basis,civector,orbital !tells it to print additional stuff geomtyp=xyz !geometry will be in XYZ format geometry={nosymm,Angstrom; include,xraynopropyl.xyz !include XYZ file } basis={DEFAULT=lanl2dz} {rks,b3lyp !restricted kohn-sham DFT with b3lyp functional wf,266,1,0 !wavefunction: no. electrons, space & spin symmetry labels occ,133 !occupied orbitals in reference } {optg,gauss} !optimize geom. with (looser) gaussian convergence criteria {rks,b3lyp !final dft calc w/ defaults taken from previous deck save,2102.2 !save final orbitals on record 2102 of file 2 } put,molden,nopropyl.b3lyp.lanl2dz.s0.opt.molden;orbital,2102.2 {matrop load,orbitals,orb,2102.2 write,orbitals,npdft.orb} ---