%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 1.106678 -0.349163 0.002104
N 1.817292 -1.501149 0.002618
C 3.183351 -1.26814 0.00332
C 3.335844 0.084093 0.0032
N 2.056019 0.615444 0.002538
H 3.910418 -2.065457 0.003808
H 4.222261 0.699402 0.003574
H 1.387334 -2.417054 0.002493
H 1.84071 1.604077 0.002358
Au -0.935987 -0.118722 0.001027
P -3.265743 0.141916 -0.000436
H -4.027295 -1.040199 0.000158
H -3.823846 0.835776 1.088002
H -3.822717 0.833952 -1.09061

-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


