geometry={4 H2O2 O1 0.0000 0.7375 -0.0528 O2 0.0000 -0.7375 -0.0528 H3 0.8190 0.8170 0.4220 H4 -0.8190 -0.8170 0.4220 } basis=def2-svp {hf} {mp2;expec,dm,qm,tm} fgrad,dm,proc=myproc fgrad,qm,proc=myproc fgrad,tm,proc=myproc fpol,dm,proc=myproc proc myproc {hf} {mp2} endproc