%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
P 2.34330011 0.21805369 0.09510523
H 3.07933758 0.78983279 -0.96730472
H 3.05286691 -0.99692372 0.2274325
H 2.92015233 0.92901567 1.17145654
Ru -0.05871311 0.14228361 -0.05970056
S -2.45849297 0.12784805 -0.15545371
S 0.06780498 1.15484716 -2.04024558
S -0.14885297 1.36788095 1.82301916
S 0.04813884 -2.08603465 0.06746183
H -2.65123937 -0.76722469 -1.15281757
H -1.24605604 1.30378316 -2.35839233
H -1.48275344 1.49395956 2.0466852
H -1.26207478 -2.44655641 0.05933862

-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


