%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:

2 1
S 1.49492556 -0.01559087 -0.40286061
C 1.90869738 -1.24301469 0.67371612
N 2.0092531 -2.11824638 1.44586398
Co -0.8277089 -0.10011395 -0.12276942
N -0.59047859 -0.15147699 1.88804799
N -2.93977183 -0.06089158 -0.00457237
N -0.93040656 -0.10141035 -2.15881174
N -0.84856604 -2.12630506 -0.11747858
N -0.81005309 1.94004252 -0.0436615
H -0.11140228 0.68170186 2.2441588
H -1.44196411 -0.24744742 2.44914803
H 0.02449452 -0.92679517 2.16916022
H -3.35071954 0.73206791 -0.50638134
H -3.38804926 -0.88955679 -0.40681544
H -3.31811963 0.00621078 0.94484438
H -0.24688239 -0.76251136 -2.54292976
H -1.8375887 -0.35456179 -2.56293884
H -0.67686755 0.79244459 -2.59099491
H 0.02140878 -2.506203 0.28234971
H -1.60493971 -2.53038157 0.44337811
H -0.93030323 -2.56203474 -1.04088805
H 0.13444202 2.28685234 0.16086513
H -1.09380242 2.42038033 -0.90291349
H -1.41375477 2.32544241 0.68920646

-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


