%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3 1
N 1.18012 -0.422189 -1.611757
H 1.407762 0.4078 -2.1734
H 0.770608 -1.078512 -2.287876
H 2.092391 -0.832169 -1.375356
Co -0.000203 0.000465 0.000159
N 1.152106 -1.221632 1.160133
N -1.175671 0.521153 1.586135
N -1.155582 1.147887 -1.230927
N -1.21095 -1.60339 -0.366248
N 1.209784 1.579151 0.463592
H 2.071648 -0.834374 1.406477
H 0.732989 -1.482825 2.061125
H 1.36285 -2.121448 0.710637
H -1.376623 1.528315 1.623462
H -2.100235 0.072396 1.598026
H -0.774794 0.310094 2.50833
H -1.373515 0.686444 -2.122955
H -2.071981 1.401708 -0.841028
H -0.73633 2.044167 -1.507502
H -0.814691 -2.307471 -1.001037
H -1.445875 -2.133786 0.482068
H -2.120158 -1.364705 -0.781749
H 2.129592 1.560589 0.00543
H 0.82448 2.50264 0.230235
H 1.422206 1.64186 1.467146

-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


