%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:

-2 1
Fe 0.74087131 -0.06017889 0.00018445
C 2.5108647 -0.14723962 -0.00071541
C 0.67318472 -0.80062243 -1.64414521
C 0.67339691 -0.80071826 1.64439269
C 0.66288538 1.71378049 0.00047037
O 3.68494357 -0.21844552 -0.00165275
O 0.6353118 -1.22499452 -2.73677284
O 0.6351907 -1.2251533 2.73698762
O 0.62848859 2.88564566 0.00066899
O -1.21297844 -0.10310726 0.00017583

-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


