%chk=nh3_mp2_d3h.chk %mem=1000MB %nproc=1 # opt mp2=full/6-311+g(d,p) NH3 mp2 high symmetry d3h optimisation 0 1 N X 1 2.0 H 1 RH1 2 AHNX1 H 1 RH1 2 AHNX1 3 THNXH1 H 1 RH1 2 AHNX1 3 -THNXH1 RH1 1.01 AHNX1 90.0 THNXH1 120.0