My calculate ​is a metallorganic molecule，the metal is iron（II）,use GGA（PBE），chose spin unrestricted（multiplicity:auto）,basis:DNP,core treatment：DSPP。I take 3 steps to optimization the structure for  a high accuracy  calculation（by changing the  integration accuracy ，SCF tolerance，and Orbital cutoff quality from coarse  to fine ）
Th​is is the last page of outmol，and ​ I uploaded the complete outmol file in the attachment