%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:

3 1
Xe 1.78430131 0.02083919 0.12272607
Rh -0.96359287 0.00359159 0.00933851
O -3.02985968 -0.03801537 -0.22797099
O -1.09303663 0.59913205 1.99683459
O -1.11910039 -2.01534329 0.43703482
O -1.11357003 2.02406002 -0.42002277
O -0.94666299 -0.60025901 -1.97050343
H -3.55484657 0.7941706 -0.19403876
H -3.5691525 -0.77176671 0.14633909
H -1.91524402 0.4537303 2.51579796
H -0.33901236 0.55755475 2.62573429
H -0.74326646 -2.42118931 1.24979681
H -0.97076298 -2.64777166 -0.30293671
H -0.94881647 2.66911082 0.30470768
H -0.77221469 2.42158582 -1.25184039
H -0.19575578 -0.47455417 -2.59206876
H -1.78443148 -0.50810768 -2.47950867

-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


