%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
 5D 7F scf=nosym empiricaldispersion=gd3 scrf=(pcm)

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
C 1.1348746 -0.2730031 0.00397262
N 1.79680835 -1.30070787 -0.57276848
C 3.15832781 -1.20193872 -0.3721701
C 3.35489946 -0.06515791 0.36038334
N 2.10429109 0.47749165 0.57312898
H 3.85847756 -1.92857142 -0.7563348
H 4.2592035 0.38884008 0.73708786
H 1.34235738 -2.04870182 -1.0879051
H 1.92712859 1.33281806 1.09120607
In -1.00226887 0.08967117 0.0135437
Cl -1.51811717 1.98191826 1.14704826
Cl -2.1217756 -1.52566422 -1.11303803

-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


