%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
Cl -0.02533067 -0.00039564 -0.01425455
Ru 0.01828327 0.00002916 2.48295305
S 0.00935605 0.00060817 4.91868755
S 2.25595503 -0.00286754 2.44879057
S -1.10070348 -1.92487888 2.4400639
S -1.09585757 1.92776126 2.43921639
H 1.33452605 -0.00216278 5.19965136
H 2.46134631 -0.00354342 1.10440575
H -1.18554282 -2.21347067 3.76898719
H -1.17989368 2.2172424 3.7679902

-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


