%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 1
Si 1.10670035 -0.0090896 -0.00745864
H 1.73743887 1.06434427 -0.8483617
H 1.74073362 0.17139992 1.34262104
H 1.71891961 -1.27930182 -0.52622372
Fe -1.24069349 0.01131872 0.00499309
C -3.01387112 0.02700268 0.01392341
C -1.03952204 -1.37630805 1.08340439
C -1.04452596 -0.23124763 -1.73607926
C -1.0159069 1.63694932 0.66499652
O -4.18030411 0.03763145 0.01940111
O -0.8995363 -2.29419371 1.79662788
O -0.90768416 -0.39126353 -2.88780603
O -0.86071377 2.71211147 1.1017018

-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


