!ethanol memory,200,M {gthresh,grid=1d-12,orbital=1.0d-07} ! Original geometry symmetry,nosym geometry={ O1 -3.3322316672 2.7486714246 0.4634782128 H2 -2.4357007108 3.2239754945 0.4835540980 C3 -4.1946894574 0.5410193913 -0.0217296115 C4 -2.9359507722 1.4310420137 0.0489661919 H5 -4.9218723840 0.9675783876 -0.7301767123 H6 -4.6706714295 0.4744353658 0.9687956993 H7 -3.9246181899 -0.4721658034 -0.3558474595 H8 -2.4446716957 1.4212399976 -0.9554187232 H9 -2.2101426141 0.9539365224 0.7529059549 } basis={ default,sto-3g } proc hi_proc1 {HF,hf_cor=0;core,0;start,2102.2;save,2102.2} {MP2;core,0;cphf,thrmin=1.d-7} {force} endproc proc runembed {rks,LDA;core,0;start,2101.2;save,2101.2} {locali,pipek;core,0} {embed,grad,highproc=hi_proc1,orbs=[9,10,11,12,13]} endproc {optg,procedure=runembed}