%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
S 1.871573 0.228029 -0.595859
C 2.493719 0.081888 0.965733
N 2.889589 -0.027477 2.065274
Pd -0.530426 -0.188162 -0.269021
P -0.438825 -0.526828 2.017203
P -1.010675 0.083994 -2.509423
H -2.076201 -0.447195 -0.116985
H 0.076722 0.535621 2.783233
H -1.618856 -0.816378 2.729491
H 0.397354 -1.569578 2.458645
H 0.04068 0.382219 -3.404031
H -1.599128 -0.997373 -3.196827
H -1.919094 1.098848 -2.874099

-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


