%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 1
O 1.13379095 0.2960648 -0.00116434
C 1.29403989 1.68752191 -0.07183164
H 0.88343364 2.20857185 0.81001621
H 2.38175573 1.87263679 -0.0999328
H 0.85286841 2.12166044 -0.98589354
Au -0.8030172 -0.28773595 0.06931947
Cl -3.03849475 -1.10246337 0.15938231
Cl -0.73017995 0.02870862 2.41718889
Cl -0.76521463 -0.39905577 -2.29708493

-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


