%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
O 1.254288 0.001067 -0.051192
H 1.635411 -0.004521 0.839042
W -0.936377 0.000349 0.023819
C -0.921502 -1.443656 -1.467362
C -0.922409 1.483247 -1.428649
C -2.946152 -0.000053 0.009615
C -0.957369 -1.475956 1.461862
C -0.958442 1.438067 1.50016
O -0.971019 -2.253658 -2.29868
O -0.972429 2.31527 -2.237909
O -4.124697 -0.000617 0.015925
O -1.01658 -2.310316 2.272533
O -1.018085 2.250702 2.332637

-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


