%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 1.36353983 0.49326828 0.20089178
H 1.41875606 1.45593033 0.72591414
H 1.92865353 -0.25115525 0.77851888
H 1.85686591 0.60023632 -0.77495075
Nb -0.7762056 -0.14547392 -0.04893042
N -2.66270692 0.43719627 0.35653554
N -0.78829127 -1.88884174 -1.00169693
N -0.61113556 1.26468847 -1.51293915
N -0.45214837 -0.60866154 1.9105937
H -3.45743224 -0.13723317 0.08094373
H -2.99560667 1.27524578 0.82897622
H -0.76094744 -1.98792368 -2.01281884
H -0.69263623 -2.79110108 -0.54377171
H -1.43845393 1.73743081 -1.86884624
H 0.22202968 1.77142502 -1.79716908
H 0.41875352 -0.54178565 2.42906215
H -1.23253737 -0.68398379 2.55859038

-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


