%chk=hxa_ci_pyr %mem=1000Mb #p rhf/6-31g* pop=full GFInput Nosymm Geomtry number minus 2 0 1 7 -0.083946000 -0.051377000 0.062229000 6 0.386157724 0.532808369 1.308949901 7 1.185729248 -0.122004300 2.071885764 6 2.238381000 0.233486000 1.187501000 6 2.232630000 0.162340000 -0.219645000 6 0.965250000 0.004283000 -0.909880000 7 3.565078000 0.380185000 1.527084000 6 4.282874000 0.391627000 0.350524000 7 3.511165000 0.261974000 -0.731634000 8 0.710328000 -0.079301000 -2.108956000 1 -1.014469000 -0.161384000 -0.337366000 1 0.178361916 1.735150545 1.392149944 1 3.926694000 0.463395000 2.471596000 1 5.365525000 0.496806000 0.336867000 --Link1-- %chk=hxa_ci_pyr %mem=5800Mb #p CASSCF(6,6,NRoot=2)/6-31G* Nosymm # guess=(read,alter) pop=full GFInput opt=(conical,MaxCyc=350) # SCF=(MaxCycle=300,conver=6) geom=allcheck IOP(6/7=3) 0 1