%nprocshared=8 %mem=12GB %Chk=BeO-1212.chk #P CASSCF(12,12,nroot=1)/gen opt pop=NOAB density=current output=wfn scf(conver=10,maxcycles=1024) Title Card Required 0 1 Be 0.000000 0.000000 0.0 O 0.000000 0.000000 1.4 Be 0 S 5 1.00 515.18616125 0.55615307983D-02 77.511037595 0.41190068062D-01 17.552481693 0.17913378108 4.8028940596 0.44736716455 1.4516214316 0.42009581920 S 1 1.00 0.13281633620 1.0000000 S 1 1.00 0.45837372213D-01 1.0000000 P 3 1.00 3.6316917145 -0.29033998305D-01 0.71695694366 -0.16877854032 0.19541932860 -0.51403419628 P 1 1.00 0.60515465890D-01 1.0000000 P 1 1.00 0.30181880660D-01 1.0000000 **** O 0 S 5 1.00 2266.1767785 -0.53431809926D-02 340.87010191 -0.39890039230D-01 77.363135167 -0.17853911985 21.479644940 -0.46427684959 6.6589433124 -0.44309745172 S 1 1.00 0.80975975668 1.0000000 S 1 1.00 0.25530772234 1.0000000 S 1 1.00 0.76572453250D-01 1.0000000 P 3 1.00 17.721504317 0.43394573193D-01 3.8635505440 0.23094120765 1.0480920883 0.51375311064 P 1 1.00 0.27641544411 1.0000000 P 1 1.00 0.69002276350D-01 1.0000000 D 1 1.00 1.2000000 1.0000000 D 1 1.00 0.17992024323 1.0000000 **** BeO-1212.wfn --Link1-- %Chk=BeO-1212.chk # Guess=(Save,Only,NaturalOrbitals) Geom=AllCheck ChkBasis