%chk=H:\wiki\haozhezhang_n2_optf_pop.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) Title Card Required 0 1 H -4.72507736 -1.74922598 0.00000000 H -5.32507736 -1.74922598 0.00000000 1 2 1.0 2