%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
N 1.14939831 -0.07607072 0.01401249
C 1.72780567 0.30745218 -1.29986359
C 1.57058538 0.92632267 1.02362727
C 1.72291153 -1.39365231 0.39182946
H 2.82495747 0.3677533 -1.23431024
H 1.34216953 1.27884159 -1.61203449
H 1.45425249 -0.43220344 -2.05331021
H 2.66850848 0.97665993 1.08486988
H 1.17388739 0.65972106 2.00410119
H 1.18601721 1.91132252 0.75669481
H 2.82027236 -1.33217334 0.45366906
H 1.44799906 -2.14281841 -0.35168267
H 1.33503194 -1.70921222 1.36119796
Ru -1.23716532 -0.21122956 -0.12431466
S -3.6198738 -0.34247769 -0.38145184
S -1.46934606 1.93585776 -0.69050899
S -1.4739936 -0.80943681 2.01593809
S -0.97963858 -1.76360534 -1.68653442
H -3.93986489 -1.17719144 0.63540217
H -0.19361807 2.3923846 -0.80004106
H -0.20350577 -0.88554924 2.49102814
H -2.27697664 -2.04079674 -1.99424299

-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


