%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 1.37475262 0.11770217 -0.57830816
H 1.91032306 0.92607726 -0.24520806
H 1.33680865 0.21243015 -1.59932927
H 1.97618624 -0.69286605 -0.39818461
Cu -0.49091773 -0.04027603 0.30143671
N -0.75763053 2.00951794 0.21891857
N -0.57888508 -2.06045253 -0.13626931
N -2.00216484 -0.22952251 1.70141943
H -1.74374328 2.28878427 0.24859427
H -0.38709171 2.43111369 -0.6390583
H -0.30451644 2.51061616 0.99123945
H -1.53434501 -2.43227261 -0.13892358
H -0.05705428 -2.6438627 0.52721491
H -0.20150394 -2.28891365 -1.06182466
H -2.94055741 -0.25281896 1.28697299
H -2.0202718 0.53603123 2.38313844
H -1.92621873 -1.08427085 2.2626154

-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


