%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:

1 1
N 1.03978843 -0.01323244 -0.02488917
C 1.57450399 -0.00561108 -1.42889451
C 1.50647057 1.21822032 0.70403322
C 1.54389093 -1.22896857 0.70538995
H 2.66908255 0.01206001 -1.39688458
H 1.21367859 0.87877769 -1.95898551
H 1.24253309 -0.90205266 -1.95761985
H 2.60148877 1.22669673 0.73735604
H 1.11764391 1.21170912 1.72577925
H 1.16549065 2.11495968 0.17821314
H 2.63865961 -1.20390242 0.73867653
H 1.23031499 -2.13627552 0.18070552
H 1.1548013 -1.23324566 1.72701289
In -1.14902583 -0.04505 -0.00007191
Cl -1.8244382 -0.06769536 2.15265029
Cl -2.01695336 -0.04367422 -2.0783953

-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


