%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:

0 1
N 0.00039953 1.46569749 -0.00078687
C 1.12420269 2.13980919 -0.31847932
C 1.15928714 3.53027598 -0.31579998
C 0.00079081 4.23892179 0.00618642
C -1.15789821 3.52900552 0.32467361
C -1.12321723 2.13853354 0.3203786
H 1.98626408 1.54341767 -0.58952569
H 2.08436252 4.03731976 -0.5690335
H 0.00093609 5.32508458 0.00881931
H -2.08282383 4.035039 0.58046572
H -1.98541962 1.5410515 0.58855906
Au -0.00068177 -0.65415248 -0.00715135
Cl -0.00199933 -2.96448651 -0.01422633
Cl -1.06567662 -0.61760173 2.09230072
Cl 1.06428675 -0.60579629 -2.10638039

-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


