%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:

-1 1
C 1.00603503 -0.009982 -0.00769905
H 1.39077297 0.76724277 -0.67860564
H 1.39431942 0.17500399 1.00085999
H 1.37519276 -0.98337228 -0.35185835
Fe -1.13840369 0.0107852 0.00493171
C -2.91201619 0.02718794 0.01635701
C -0.93398047 -1.3343881 1.14574467
C -0.94186314 -0.30632984 -1.73091893
C -0.90816452 1.66974974 0.59480228
O -4.08022903 0.03784866 0.02411883
O -0.72654961 -2.21400561 1.89045342
O -0.73996412 -0.51332294 -2.86569136
O -0.68411481 2.75293596 0.9792453

-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


