%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:

2 2
N 3.48885398 0.40421472 -0.03527457
C 2.40809287 0.03890063 0.6804481
N 1.30079702 0.31345091 -0.01633599
C 1.70851731 0.87592076 -1.22233455
C 3.07612146 0.93445383 -1.2381587
H 2.45451392 -0.40615315 1.6642003
H 4.45374904 0.30325264 0.26653061
H 1.00565253 1.19341377 -1.97934082
H 3.77023004 1.29809958 -1.98199335
Cu -0.59936311 0.00497834 0.50527568
N -0.72841008 1.96305452 1.17479153
N -0.59683313 -1.77849594 -0.55165418
N -2.4376728 -0.44565945 1.34532235
H -1.64242788 2.41162249 1.06290927
H -0.05801626 2.54797142 0.66752836
H -0.4830747 2.06029808 2.16521382
H -1.48043793 -2.02303957 -1.00851579
H -0.34405061 -2.58437712 0.02906321
H 0.10880562 -1.74234672 -1.29300685
H -3.22476873 -0.17164301 0.74746465
H -2.59967397 0.01969635 2.24362415
H -2.56913361 -1.4444224 1.53174571

-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


