%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 1.01730493 -0.30157444 0.00180523
N 1.70777025 -1.47039965 -0.00398818
C 3.08150574 -1.27366533 -0.00073305
C 3.2679127 0.07323278 0.00758435
N 1.99927643 0.63575043 0.00895788
H 3.78881846 -2.08813032 -0.00448166
H 4.16985382 0.66494948 0.01250882
H 1.24356569 -2.36826171 -0.01002637
H 1.79638323 1.62594938 0.01454009
Au -1.00685772 -0.02126776 0.00038477
C -2.99245937 0.25369369 -0.00087745
N -4.15033835 0.41400301 -0.00152071

-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


