%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
C 1.22942103 -0.05600551 0.00152904
C 1.9363163 -1.19625314 -0.00062412
H 3.03235136 -1.21635889 0.0016067
H 1.44291267 -2.16774256 -0.00524247
H 1.76493308 0.90088668 0.00546024
Fe -0.81003095 0.02252481 -0.00029013
Cl -1.43655771 1.1173607 1.87677131
Cl -1.42989462 1.17919293 -1.84228231
Cl -1.57924625 -2.10363192 -0.03642334

-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


