%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
1 2
I -1.54185 -0.000184 0.115498
Cu 1.044191 0.000434 -0.117129
N 1.031407 -2.016621 -0.502205
N 1.03113 2.017295 -0.501605
N 3.004849 -0.000828 0.722422
H 1.922879 -2.471335 -0.712224
H 0.405313 -2.195078 -1.291544
H 0.611247 -2.508018 0.29105
H 1.922767 2.472816 -0.709133
H 0.608575 2.507996 0.290809
H 0.406864 2.195531 -1.292438
H 3.757579 0.002183 0.030495
H 3.165296 -0.817451 1.316027
H 3.164293 0.811599 1.322043

-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


