%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
S -0.0051541 1.7904613 0.4343252
Pd 0.00127302 -0.59016097 -0.00543927
P -2.24354049 -0.20000016 0.0681938
P 2.24425755 -0.18939127 0.06840193
H 0.00526204 -2.20374268 -0.30325348
H -2.78087534 0.72496162 -0.84995622
H -3.24274865 -1.21904179 -0.11988771
H -2.77900501 0.33417821 1.25781065
H 2.77741395 0.73829466 -0.84951534
H 2.77645614 0.34775146 1.2581734
H 3.24863487 -1.20332239 -0.11918495

-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


