%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
O 0.197839 0.378038 -1.806696
H -0.039015 -0.317822 -2.444548
Co -0.014654 -0.015174 -0.009365
N -1.814463 -0.882336 -0.380205
N -0.198386 -0.314922 2.072282
N 1.768305 0.950443 0.176504
N -0.950275 1.791046 0.058831
N 1.009173 -1.752451 -0.259235
H -1.79532 -1.886318 -0.581047
H -2.520012 -0.768243 0.353753
H -2.198296 -0.44316 -1.223957
H 0.671148 -0.135887 2.582527
H -0.893068 0.297077 2.509662
H -0.473567 -1.266004 2.333757
H 1.941331 1.261537 -0.788292
H 1.798326 1.779462 0.775996
H 2.577105 0.384973 0.448938
H -0.840827 2.122044 -0.908629
H -1.955108 1.78811 0.254858
H -0.553054 2.506707 0.67347
H 1.605016 -1.623691 -1.084337
H 1.628428 -2.018989 0.511968
H 0.44769 -2.586344 -0.453826

-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


