%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
S -0.005154 1.790461 0.434325
Pd 0.001273 -0.590161 -0.005439
P -2.24354 -0.2 0.068194
P 2.244258 -0.189391 0.068402
H 0.005262 -2.203743 -0.303253
H -2.780875 0.724962 -0.849956
H -3.242749 -1.219042 -0.119888
H -2.779005 0.334178 1.257811
H 2.777414 0.738295 -0.849515
H 2.776456 0.347751 1.258173
H 3.248635 -1.203322 -0.119185

-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


