%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 0.99178775 -0.00009534 0.00026702
C 1.49253203 -0.0010121 -1.40181481
C 1.49232083 1.21483208 0.70040282
C 1.49361422 -1.21357544 0.70190595
H 2.59266955 -0.00064534 -1.41232376
H 1.12378505 0.88694628 -1.91954087
H 1.1243282 -0.89002485 -1.91811747
H 2.59246045 1.22450337 0.70549666
H 1.1241144 1.21906778 1.72847185
H 1.12353554 2.10649822 0.18909738
H 2.59374199 -1.22229285 0.70639796
H 1.12520267 -2.10610363 0.1918181
H 1.12596251 -1.2165428 1.73018448
Au -1.18706783 -0.00087118 0.00079312
C -3.15206308 -0.00056734 0.00076605
N -4.32046518 -0.00011584 0.00027093

-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


