%chk=H:\1styearlabs\NH3_optimisation_final.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop(full,nbo) Title Card Required 0 1 N -0.18575851 -2.12074300 0.00000000 H 0.24755995 -3.34640001 0.00000000 H 0.24758232 -1.50792277 1.06144575 H 0.24758232 -1.50792277 -1.06144575 1 2 1.0 3 1.0 4 1.0 2 3 4