%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
O 0.954654 -0.048834 0.031989
H 1.235464 0.167213 0.934991
Fe -1.087534 -0.006052 0.022597
C -2.856217 0.036412 0.035108
C -0.959347 -1.340093 1.222859
C -0.942709 -0.441459 -1.72396
C -0.8907 1.726817 0.464717
O -4.022767 0.06699 0.053588
O -0.798829 -2.198383 1.996148
O -0.814079 -0.722045 -2.845668
O -0.685935 2.838786 0.751039

-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


