%nprocshared=20 %mem=84600MB %NoSave %Chk=/var/tmp/pbs.2540087.pbs/chk.chk %rwf=/var/tmp/pbs.2540087.pbs/rwf # opt freq pop(nboread,savenbos) def2tzvpp m062x freq FUZHUD 0 1 Fe 0.00000000 0.00000000 0.17778363 C 0.00000000 1.84736542 -0.24302856 O 0.00000000 2.95722872 -0.42326467 C 1.59986539 -0.92368271 -0.24302856 Si 0.00000000 0.00000000 1.65174864 C -1.59986539 -0.92368271 -0.24302856 O 2.56103520 -1.47861436 -0.42326467 O -2.56103520 -1.47861436 -0.42326467 $nbo bndidx $end