$contrl runtyp=energy scftyp=rhf icharg=-1 pp=mcp $end $contrl vbtyp=xmvb $end $basis gbasis=MCP-DZP ngauss=6 $end $data Cl--CH3--Cl calc C1 C 6.0 0.0000000000 0.0000000000 0.0000000000 CL 17.0 0.0000000000 0.0000000000 -2.3170567266 CL 17.0 0.0000000000 0.0000000000 2.3170567253 H 1.0 0.0000000000 1.0727720433 -0.0000000013 H 1.0 -0.9290478419 -0.5363860216 -0.0000000013 H 1.0 0.9290478419 -0.5363860216 -0.0000000013 $end