%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 6
S -1.31507809 -0.1643584 1.50772515
C -1.53447556 -1.17989677 0.06862241
C -2.33451083 -0.51865248 -0.87063156
C -2.71251535 0.79402994 -0.47466558
C -2.21715127 1.13744503 0.75726108
H -1.36387176 -2.25217772 0.13283635
H -2.62369638 -0.97832494 -1.81070398
H -3.29953434 1.46753687 -1.08891867
H -2.30551081 2.0869829 1.27347693
Fe 0.53700846 -0.36310972 -0.27918037
Cl 0.77281203 1.28519552 -1.59403713
Cl 1.91636592 -1.87881123 0.25631837

-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


