%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
I 0.98134638 -1.98593439 -0.02355601
Ru -0.29534384 0.61447643 0.02276657
S -1.33885128 2.82049286 0.06155389
S 1.69535074 1.64901733 0.00815671
S -1.31335417 0.16060509 1.95461008
S -1.36422865 0.20410998 -1.89126338
H -2.63618423 2.43363767 0.07406086
H 2.5561393 0.59784085 -0.01509405
H -0.90232704 -1.11520467 2.18595593
H -0.9598362 -1.06601415 -2.16219061

-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


