%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:

1 2
C 1.32834599 -0.03318887 0.19754145
C 2.20713396 -0.6627766 1.09239873
C 3.59123898 -0.60142917 0.89704232
C 4.07989375 0.09800721 -0.20578012
C 3.23506076 0.73488044 -1.11406413
C 1.85472518 0.6626272 -0.90181504
H 1.82940582 -1.20972641 1.95389473
H 4.28267123 -1.0827229 1.57977022
N 5.54321032 0.16680293 -0.41996005
H 3.65520281 1.26890459 -1.95908982
H 1.19546733 1.16075374 -1.61212067
O 5.94338162 0.7929349 -1.400182
O 6.26310206 -0.40664079 0.39568743
Cu -0.61785633 -0.12634625 0.47167366
N -0.63729097 1.86216822 1.20176684
N -0.78112019 -1.60810709 -1.03373886
N -2.49744493 -0.61682406 1.35623026
H -1.52670097 2.35020762 1.32400743
H -0.0687485 2.42583437 0.56627282
H -0.1504726 1.89398333 2.10025973
H -1.70166678 -1.8781186 -1.38565946
H -0.31869908 -2.46193412 -0.71364392
H -0.23333541 -1.28876625 -1.83548966
H -3.29661549 -0.25051079 0.83399937
H -2.59362953 -0.25410201 2.30692208
H -2.64811025 -1.62516365 1.42852089

-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


