%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:

0 1
C 0.66819696 1.87285674 -0.02233205
O 1.03863672 2.96100705 -0.08857778
Ru 0.06131071 0.04933498 0.0543629
S -0.76434944 -2.22964247 0.20070291
S -2.1087407 0.64747034 0.01702397
S 1.06443807 -0.37075987 2.00867305
S 1.11876557 -0.47342558 -1.87345424
H 0.08113876 -2.85191336 -0.65311028
H -2.06422349 2.00347113 0.07940423
H 1.64103716 0.8226008 2.31428866
H 1.75263969 0.67287924 -2.22698138

-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


