%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
H 0.704412 -0.517692 -0.154078
H 0.775423 0.26455 0.06405
Fe -0.901285 -0.011326 -0.003794
C -2.691165 -0.052126 -0.005819
C -0.903104 -1.227023 1.353884
C -0.919148 -0.337876 -1.796724
C -0.851905 1.733946 0.487972
O -3.841034 -0.076793 -0.006509
O -0.923333 -1.995694 2.212698
O -0.94941 -0.543901 -2.930492
O -0.857383 2.843286 0.800552

-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


