%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
H 0.412167 -0.014679 -0.013027
Fe -1.135448 0.006414 0.001438
C -2.915559 0.030241 0.018369
C -0.878417 -1.253842 1.218037
C -0.893778 -0.4233 -1.698851
C -0.845267 1.686855 0.477152
O -4.083788 0.046001 0.029399
O -0.656781 -2.082092 2.016048
O -0.681578 -0.70557 -2.815648
O -0.601621 2.789325 0.788823

-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


