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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
W 0.244884 0.405586 0.029187
C 0.23304 0.41459 2.105703
C 2.081654 -0.562722 0.042204
C -0.683099 -1.326242 0.017498
C -1.578519 1.398977 0.013962
C 0.269763 0.422094 -2.047075
O 0.21223 0.394106 3.258875
O 3.08812 -1.126327 0.048746
O -1.231785 -2.35093 0.010773
O -2.605223 1.924822 0.004917
O 0.269399 0.405701 -3.200503

-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


