%nproc=8 %mem=22000MB %chk=wat_onemetBpf3.chk #p ub3lyp/gen scrf=(pcm,solvent=water) pseudo=(read) title 0 3 15 0 -1.905904 0.451057 -0.001524 6 0 5.405710 0.694477 -0.011011 35 0 1.762352 0.282153 0.005984 46 0 -0.349294 -1.114714 -0.001112 1 0 5.465593 0.077478 0.876964 1 0 5.442771 0.236721 -0.991751 1 0 5.316724 1.769797 0.081880 9 0 -1.920461 1.502835 1.204745 9 0 -1.900704 1.520827 -1.191815 9 0 -3.477232 0.130204 -0.016981 -C -F -H -P -Br 0 6-31+G(d,p) **** -Pd 0 SDD **** -Pd 0 SDD --link1-- %nproc=8 %mem=22000MB %chk=wat_onemetBpf3.chk #p ub3lyp/gen guess=(read,mix) scrf=(pcm,solvent=water) geom=checkpoint opt=(maxstep=2,maxcyc=300,ts,calcfc,noeigentest) freq pseudo=(read) title 0 1 -C -F -H -P -Br 0 6-31+G(d,p) **** -Pd 0 SDD **** -Pd 0 SDD