%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
H 0.73032489 0.87108689 0.43559514
Nb -0.78782905 0.03298241 0.03367108
N -2.76045237 0.3385538 0.31231306
N -0.44509963 -1.65979363 -0.95670946
N -0.53409211 1.46625249 -1.36826713
N -0.36013573 -0.44028374 1.95120649
H -3.45709524 -0.32035362 -0.02994777
H -3.22563549 1.11322451 0.78097831
H -0.28473123 -1.70894829 -1.95901856
H -0.20875926 -2.54135201 -0.50975743
H -1.32338209 1.76282365 -1.94062427
H 0.2477823 2.09856407 -1.49359586
H 0.45661141 -0.19378562 2.49800343
H -1.08811448 -0.81971043 2.55505639

-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


