%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
P 0.985404 0.071573 0.000185
H 1.63393 1.323546 0.00185
H 1.603159 -0.563249 -1.095443
H 1.604096 -0.566566 1.093363
Mo -1.476223 -0.059291 -0.000005
S -1.506669 -2.302543 0.000615
S -2.244092 0.537263 2.069025
S -2.24374 0.536362 -2.069471
H -2.829041 -2.645022 0.000609
H -2.673842 1.783609 1.730637
H -2.674892 1.782318 -1.731365

-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


