%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
O 0.77116455 -0.03963434 1.58188312
C 2.17312025 -0.07208727 1.61428861
H 2.60062888 0.8099184 1.11032397
H 2.51600582 -0.07877324 2.66185372
H 2.55928153 -0.97414846 1.11245631
Fe -0.18435583 -0.02037629 0.02374788
Cl 0.51115891 1.80366424 -1.13361007
Cl 0.42750665 -1.87815916 -1.1271387
Cl -2.39440376 0.03097242 0.45888377

-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


