%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:

-2 1
O 1.96197114 0.10348952 -0.11373523
Ru 0.19690419 0.09023825 0.09438891
S -0.27088765 2.23455176 -0.84675897
S 0.07694723 -0.2340647 2.44884275
S -2.61057668 0.01278235 0.43298048
S -0.3631821 -1.8958756 -1.08967143
H -1.62228308 2.24041565 -0.76607068
H 1.41443811 -0.06337246 2.64345288
H -2.63803537 0.64526145 1.63187046
H 0.87343511 -2.02954123 -1.64520065

-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


