%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
N 0.58535035 0.85278484 0.75782638
C 1.57216412 1.28084683 1.24708946
S 2.94052383 1.8773422 1.9272259
Ru -1.16075793 0.11968137 -0.1244218
S -0.20700262 -1.89974509 -0.31561661
S -3.19169287 -0.73468384 -1.1576962
S -2.31187387 0.64368262 1.7077662
S -0.95649844 1.62441991 -1.75926338
H 1.00579131 -1.65233003 0.24517375
H -3.87002322 0.42992794 -1.28783298
H -1.32450795 1.1941082 2.46450699
H 0.16199039 2.27960795 -1.34870931

-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


