%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 1.12941001 -0.20373711 0.00113616
N 1.72994163 -1.41241168 -0.0001913
C 3.1096855 -1.3067428 0.00241234
C 3.3849504 0.02821083 0.00582485
N 2.1581834 0.67158786 0.00483293
H 3.76247828 -2.1655477 0.00159445
H 4.32367594 0.5599074 0.00856401
H 1.1885427 -2.27156153 -0.00435731
H 2.02157023 1.67477879 0.00596963
Al -0.8830873 0.10490691 -0.00022984
Cl -1.29302411 1.17711949 1.80735169
Cl -1.27975257 1.23254284 -1.77679733
Cl -1.56656912 -1.94423802 -0.03145094

-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


