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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C 1.26172445 0.04176407 0.05299152
C 1.93162702 -1.12778217 0.47332788
C 3.32000112 -1.20777913 0.54484064
C 4.10418449 -0.09781739 0.19114384
C 3.47904377 1.08010015 -0.23059117
C 2.07586092 1.13426059 -0.29375186
H 1.35584709 -2.00899104 0.75562719
H 3.82150958 -2.11549067 0.87047953
O 5.46085421 -0.27037765 0.29321586
H 4.05715966 1.95478915 -0.51056729
H 1.62578365 2.06740658 -0.62640725
C 6.306628 0.81674002 -0.05098032
H 6.12287001 1.68802257 0.5932524
H 7.32764243 0.46132355 0.10264764
H 6.17657239 1.10938839 -1.10234981
Nb -0.96088536 0.19988954 -0.07151806
N -2.68173184 -0.81079069 0.21858217
N -0.53990446 -0.91996684 -1.71722494
N -1.39353173 2.03174642 -0.71158884
N -0.65605286 0.32819743 1.93600634
H -2.82981431 -1.76526852 0.53925333
H -3.58137961 -0.36840779 0.03899692
H -1.25400963 -1.4943613 -2.15972658
H 0.38231403 -1.17698869 -2.05477474
H -1.45888536 2.29887407 -1.69031103
H -1.50957684 2.84058477 -0.10673948
H 0.24036037 0.3492683 2.41191102
H -1.40505796 0.12998638 2.59584553

-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


