%chk=nh3_scan.chk %mem=500MB %nproc=1 #opt=z-matrix nosymm b3lyp/6-311G(d,p) scan barrier to inversion for nh3 0 1 X N 1 2.0 H 2 R1 1 A1 H 2 R1 1 A1 3 T1 H 2 R1 1 A1 3 -T1 R1 1.01 A1 90.0 S 20 -2.0 T1 120.0