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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 2
C 1.350097 0.1551 -0.731519
O 2.365926 0.247559 -1.205392
Cu -0.584279 -0.023728 0.201539
N -0.794491 2.016207 0.164947
N -0.649499 -2.01031 -0.303837
N -1.955005 -0.249341 1.716883
H -1.74694 2.331551 0.378654
H -0.576014 2.422679 -0.752682
H -0.181872 2.499389 0.832991
H -1.575069 -2.433414 -0.175108
H 0.002148 -2.589028 0.239758
H -0.411305 -2.178594 -1.288698
H -2.927552 -0.24781 1.387315
H -1.896496 0.492768 2.423033
H -1.835827 -1.126013 2.236561

-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


