%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
O 1.0592103 0.07958433 0.12519469
C 1.837249 1.22892852 0.15215237
C 3.14370684 0.87783896 0.21298657
C 3.19642176 -0.56261963 0.2251488
C 1.919152 -1.0092112 0.17108621
H 1.29213335 2.15907061 0.12140076
H 3.98233185 1.55922266 0.24587286
H 4.08257992 -1.18024921 0.26900494
H 1.44349309 -1.97708959 0.1564113
Au -1.151866 -0.00210144 0.02678616
C -3.09187465 -0.07375672 -0.05960428
N -4.25755037 -0.11678709 -0.11165458

-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


