%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
C 1.40526561 0.33867468 0.13495045
C 2.59980849 0.59722863 0.23214644
H 3.64499305 0.80887586 0.30899083
Nb -0.74708948 -0.12548011 -0.03867085
N -2.66869547 0.37776066 0.30809681
N -0.85441641 -1.85719596 -0.98255073
N -0.56028525 1.3409445 -1.42523845
N -0.43535149 -0.49431636 1.92969627
H -3.44107733 -0.21573045 0.01150693
H -3.03442837 1.20500928 0.77487045
H -0.81159679 -1.9565854 -1.99409864
H -0.75650891 -2.76173324 -0.52748637
H -1.36907945 1.83939192 -1.78818995
H 0.29859252 1.83794533 -1.63916574
H 0.44970055 -0.37905449 2.4132811
H -1.20570234 -0.55647438 2.59076484

-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


