%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
He 2.4556251 0.00684506 0.27394177
Nb -1.11637364 -0.00047766 -0.0213352
N -3.05307912 -0.00077543 0.21766737
N -0.64929653 -1.65395499 -0.96008053
N -0.65004975 1.65155787 -0.96298114
N -0.36945283 0.00089643 1.77356667
H -3.63655753 -0.83795127 0.20315098
H -3.6366949 0.836298 0.20227337
H -0.78924285 -1.82285317 -1.95822685
H -0.17395306 -2.45657462 -0.54508472
H -0.79238598 1.81899878 -1.9610446
H -0.17345883 2.45464188 -0.5503404
H 0.63968256 0.00123247 1.94023324
H -0.87800373 0.00137711 2.65716344

-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


