%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 6
N 1.08497667 -0.0002351 0.00022203
C 1.55354082 -0.18770827 -1.39758216
C 1.552163 1.30434145 0.53707925
C 1.55261933 -1.11712396 0.86188283
H 2.65176923 -0.19307304 -1.42802693
H 1.16962858 0.6268073 -2.014514
H 1.16731387 -1.13468792 -1.77878318
H 2.65036805 1.33458173 0.54893263
H 1.16680925 1.43087568 1.55045054
H 1.16585026 2.10769901 -0.09280273
H 2.65084157 -1.14133428 0.88238358
H 1.16860039 -2.05853947 0.4648816
H 1.16594535 -0.97370068 1.87243656
Fe -1.03776364 0.00064738 -0.0005471
Cl -1.48694251 0.28447249 2.12975691
Cl -1.48665325 1.70328125 -1.31172444
Cl -1.48933866 -1.98576684 -0.81946437

-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


