%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
N 1.513006 -0.074185 0.020432
C 2.239024 -1.210105 0.023201
C 3.631947 -1.218562 0.030392
C 4.318228 -0.003595 0.031917
C 3.574446 1.176602 0.024796
C 2.183679 1.099029 0.017638
H 1.682652 -2.14027 0.017129
H 4.158791 -2.167596 0.033386
H 5.404261 0.022487 0.037747
H 4.054121 2.150314 0.025572
H 1.575782 1.996953 0.016673
Ru -0.739608 -0.010035 -0.005465
S -3.11756 0.195284 -0.09772
S -0.645258 0.930983 -2.036055
S -0.583764 1.227525 1.844092
S -0.888692 -2.218367 0.177819
H -3.427654 -0.191244 1.163342
H 0.684545 0.870273 -2.313009
H -1.869595 1.613838 2.049176
H -2.230733 -2.420961 0.089599

-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


