TITLE H2, Truhlar geometry PWFTOL 0.000000000001 ANGSTROM ATOMS H 1 0.000000 0.000000 0.000000 LIBRARY HscG2ae END H 1 0.000000 0.000000 0.741876 LIBRARY HscG2ae END END DFT KOHNSHAM EM LEBEDEV VFOCK OFF MOBASIS OFF functional QUAD 1 END START FINISH