%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
F 0.068621 -0.014974 -1.787175
Co -0.002754 0.002233 0.02079
N -1.242738 1.562508 -0.179984
N -0.090961 0.024245 2.04155
N 1.251374 -1.56041 -0.063188
N 1.569211 1.245034 -0.074042
N -1.548199 -1.258057 -0.181965
H -2.210905 1.443493 0.132693
H -0.943273 2.454985 0.222346
H -1.280204 1.693898 -1.199251
H 0.400483 -0.759624 2.483033
H 0.322673 0.864803 2.459049
H -1.045005 -0.01803 2.412287
H 1.393523 -1.685764 -1.07401
H 2.182369 -1.442795 0.347892
H 0.910139 -2.457891 0.294917
H 1.763543 1.290852 -1.082875
H 1.427235 2.211981 0.232701
H 2.435964 0.944333 0.381043
H -1.584455 -1.406921 -1.198578
H -1.468657 -2.182286 0.252959
H -2.473519 -0.91469 0.091139

-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


