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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 1.0903898 -0.00064043 0.01828476
C 1.8020533 -1.18758848 0.23937944
C 3.19720998 -1.1865398 0.25725632
C 3.90291824 0.00862738 0.07118272
C 3.20303645 1.20049468 -0.14050953
C 1.7992005 1.18425457 -0.17418318
H 1.26992912 -2.11611677 0.4183365
H 3.75559216 -2.10373752 0.42606502
O 5.28001593 -0.09294584 0.11429774
H 3.72064469 2.14203429 -0.29265368
H 1.27003263 2.11009608 -0.37532753
C 6.03795303 1.08662839 -0.07383507
H 5.82440193 1.83445891 0.70440023
H 7.08684726 0.78588373 -0.00637075
H 5.85181273 1.53547022 -1.06086332
Au -0.9671294 -0.0076668 -0.02465366
Cl -3.41212488 -0.01960317 -0.07313508
Cl -0.94705726 -1.06337864 2.09613735
Cl -0.86892049 1.05202915 -2.14112162

-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


