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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
O 1.15566 0.023081 0.141335
H 1.536427 0.66977 -0.475276
H 1.522656 -0.840349 -0.110083
Fe -0.993218 0.020153 0.04925
C -2.771144 0.019229 -0.023076
C -0.999251 -1.270412 1.338316
C -0.893347 -0.407574 -1.714783
C -0.971421 1.756883 0.606475
O -3.923031 0.018022 -0.072977
O -1.003305 -2.085366 2.157194
O -0.81479 -0.679903 -2.837321
O -0.95764 2.855819 0.962686

-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


