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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C 1.07045828 -0.26862607 0.00206729
N 1.7371097 -1.23573532 -0.6540676
C 3.09719495 -1.15625219 -0.41351618
C 3.27474256 -0.09573435 0.42549736
N 2.01547633 0.42662772 0.66072109
H 3.80445336 -1.84448469 -0.8492762
H 4.1672432 0.32205237 0.86439865
H 1.2443285 -1.90889435 -1.23655463
H 1.76913533 1.22481628 1.24165551
Au -0.94780805 0.073653 -0.00265143
Cl -3.2568775 0.46565972 -0.00849652
Cl -0.59835663 1.9086481 1.45310739
Cl -1.21643192 -1.77474963 -1.45873072

-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


