%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
C 1.228074 -0.040373 -0.002722
N 2.08386 -0.078129 1.049423
C 3.415687 -0.137183 0.652418
C 3.400739 -0.139026 -0.705623
N 2.060772 -0.078665 -1.073159
H 4.234282 -0.172573 1.354598
H 4.203404 -0.176002 -1.425949
H 1.772246 -0.062239 2.011196
H 1.728164 -0.063491 -2.028001
Pd -0.887792 0.051219 0.022093
P -1.137559 2.356191 0.023701
P -1.334682 -2.2239 0.026062
H -2.473974 0.119907 0.040715
H -0.005109 3.196862 0.014756
H -1.861752 2.908409 -1.050022
H -1.845285 2.909637 1.107635
H -0.279349 -3.159472 0.014577
H -2.084637 -2.713367 1.11237
H -2.107043 -2.711738 -1.045278

-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


