%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
Cl 1.777589 0.411887 0.146192
Nb -0.642912 -0.029739 -0.005558
N -2.638436 0.126337 0.157531
N -0.634411 -1.758666 -0.964309
N -0.627309 1.593904 -1.197377
N -0.50414 -0.17846 1.998249
H -3.277672 -0.575437 -0.206884
H -3.163833 0.880721 0.595652
H -0.570614 -1.855939 -1.97577
H -0.514306 -2.664575 -0.515409
H -1.47 2.058785 -1.521236
H 0.194093 2.177657 -1.328808
H 0.342103 0.046465 2.514009
H -1.310759 -0.233679 2.612622

-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


