%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
Cl 1.33866299 -0.02010408 -0.01944665
Fe -1.09076549 0.00670517 0.00115376
C -2.84909738 0.03034975 0.01686029
C -0.98849032 -1.29126444 1.25376712
C -1.004731 -0.43733899 -1.74801747
C -0.95859292 1.7398376 0.49369771
O -4.0142163 0.04717168 0.02759027
O -0.91157317 -2.12665436 2.05860446
O -0.93890144 -0.72366306 -2.87285399
O -0.86236536 2.85431323 0.81038438

-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


