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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 1
N -0.905179 -0.096756 0.963583
C -2.035442 -0.145461 0.511455
S -3.518922 -0.211864 -0.027056
Co 0.746697 0.005464 -0.014181
N -0.096627 -1.067613 -1.523657
N 2.6195 0.113629 -1.014951
N 1.453218 1.048815 1.606086
N 1.277845 -1.729169 0.931054
N 0.137072 1.756688 -0.851945
H -0.92521 -0.602811 -1.909577
H 0.503569 -1.298861 -2.320892
H -0.463105 -1.956865 -1.170099
H 3.302923 0.701275 -0.529232
H 3.078936 -0.794713 -1.125212
H 2.557429 0.501837 -1.960426
H 0.72193 0.933983 2.317752
H 2.331293 0.729689 2.024441
H 1.562047 2.058912 1.478848
H 0.499149 -1.937634 1.567115
H 1.398832 -2.555429 0.338258
H 2.121475 -1.684583 1.509284
H -0.631903 2.128794 -0.283727
H 0.84733 2.492945 -0.899502
H -0.237937 1.682032 -1.802083

-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


