%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
Br 1.92624283 -0.04112415 0.05658599
Ru -0.760218 0.13700775 -0.00364324
S -3.1883716 0.31471279 -0.02264052
S -0.69801237 0.88521588 -2.10500228
S -0.71889807 1.57216607 1.71811255
S -0.95104967 -2.05050693 0.36416613
H -3.44173639 -0.36673875 -1.16507616
H 0.64060163 0.84755746 -2.34390489
H 0.61721845 1.6400855 1.95911493
H 0.36087419 -2.41039362 0.40328049

-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


