%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:
        
-1 1
Br 1.926243 -0.041124 0.056586
Ru -0.760218 0.137008 -0.003643
S -3.188372 0.314713 -0.022641
S -0.698012 0.885216 -2.105002
S -0.718898 1.572166 1.718113
S -0.95105 -2.050507 0.364166
H -3.441736 -0.366739 -1.165076
H 0.640602 0.847557 -2.343905
H 0.617218 1.640086 1.959115
H 0.360874 -2.410394 0.40328

-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


