%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 5
O 1.16128651 0.14870287 0.1631591
C 1.64416361 1.44723438 0.10121617
H 1.21003572 2.10139971 0.88599862
H 2.75212 1.46751614 0.23875415
H 1.43130697 1.93514852 -0.87284822
Fe -0.71857889 -0.17405354 -0.04784269
Cl -1.81902452 1.16697477 1.71507002
Cl -1.30676996 0.79383109 -2.24683783
Cl -1.52022043 -2.45300994 0.06383561

-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


