%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
C 2.12279 -0.003356 -0.370916
H 2.309714 -0.003902 -1.452801
H 2.604297 0.882785 0.065063
H 2.602503 -0.890146 0.065617
Nb -0.085091 0.000204 0.046409
N -1.874351 0.000806 -0.881677
N -0.33645 0.002951 2.017209
N 0.219708 -1.953547 -0.452672
N 0.224803 1.952251 -0.456354
H -2.740646 0.004044 -0.345925
H -2.089163 -0.001253 -1.876766
H -0.34544 -0.834132 2.593527
H -0.34308 0.841531 2.591366
H -0.550487 -2.525242 -0.791161
H 1.102542 -2.413158 -0.655393
H 1.10921 2.408731 -0.65934
H -0.543433 2.525279 -0.796988

-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


