%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C 0.9033874 -0.01202236 -0.00995624
O 2.05076739 -0.02396214 -0.01729029
Fe -0.92259542 0.00727141 0.00212774
C -2.74859846 0.02671837 0.01624947
C -0.92735128 -1.2970693 1.26501158
C -0.93987981 -0.43555554 -1.75887396
C -0.90035941 1.75408597 0.49750223
O -3.89597183 0.03897063 0.02523931
O -0.93034453 -2.12470909 2.06599926
O -0.95086008 -0.71654128 -2.87580276
O -0.88621246 2.86216581 0.81153354

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


