%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 2
I 1.74425881 0.22012735 -1.01590148
Cu -0.58310454 -0.00675075 0.1126506
N -0.85382604 2.02636173 0.01205617
N -0.69051892 -1.97714639 -0.45455668
N -1.81941633 -0.25636291 1.83260882
H -1.74199272 2.40978301 0.34333204
H -0.73730958 2.32427677 -0.95983141
H -0.10266604 2.49183245 0.52815193
H -1.54080464 -2.49730476 -0.2264502
H 0.10187337 -2.486074 -0.05409615
H -0.56194654 -2.03329065 -1.46807077
H -2.82133882 -0.27647674 1.62982676
H -1.68057459 0.49258952 2.51435345
H -1.61086263 -1.12454756 2.33037115

-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


