%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
C 1.22807359 -0.04037258 -0.00272153
N 2.08386003 -0.07812933 1.04942276
C 3.41568689 -0.13718255 0.65241761
C 3.40073902 -0.13902586 -0.70562297
N 2.06077249 -0.0786648 -1.07315893
H 4.23428168 -0.17257343 1.35459792
H 4.20340394 -0.17600184 -1.42594906
H 1.77224582 -0.06223904 2.0111956
H 1.72816397 -0.06349088 -2.02800118
Pd -0.88779203 0.05121904 0.02209335
P -1.13755934 2.35619068 0.02370117
P -1.3346823 -2.22389967 0.02606157
H -2.47397408 0.11990695 0.04071516
H -0.00510946 3.19686162 0.01475596
H -1.86175205 2.90840868 -1.05002195
H -1.84528549 2.9096373 1.10763473
H -0.27934854 -3.15947165 0.01457705
H -2.08463669 -2.71336733 1.1123699
H -2.10704335 -2.71173814 -1.04527797

-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


