%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
He 1.37531416 0.27447531 -1.53324518
Cu -0.91123949 -0.02305842 0.14816563
N -0.80592689 1.95886041 0.02648602
N -0.6428957 -1.90855655 -0.42326106
N -1.91902933 -0.26820633 1.89549845
H -1.69865762 2.43994712 0.1933882
H -0.50076102 2.27078332 -0.90677253
H -0.13309845 2.37407061 0.68440377
H -1.49336899 -2.48461045 -0.38892712
H 0.06124028 -2.40938161 0.13466639
H -0.3124577 -1.97154315 -1.39703985
H -2.93659468 -0.2839155 1.74819312
H -1.73342744 0.48368777 2.57003014
H -1.67995936 -1.14553545 2.37285823

-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


