%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
opt=modredun freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
 Xe                 1.85194200   -0.01999100   -0.01497000
 Nb                -1.14803700    0.01000800   -0.00382400
 N                 -3.10538000   -0.07986800    0.08531800
 N                 -0.86974600   -1.67193300   -1.01923700
 N                 -1.02937600    1.75423900   -0.89511000
 N                 -0.78276700    0.13744800    1.93171900
 H                 -3.61447500   -0.95840000    0.34585600
 H                 -3.75416200    0.71880600   -0.13110200
 H                 -1.62062500   -1.92748700   -1.79215600
 H                 -0.09872700   -2.43271800   -0.84665200
 H                 -0.98151600    1.85247600   -2.00705100
 H                 -0.93711200    2.69373800   -0.34100700
 H                  0.11904500   -0.02291700    2.40210800
 H                 -1.53690200    0.23647600    2.61638400

1 2 F

-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


