%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 1
C 0.98193067 -0.00000007 -0.00000006
C 1.74765118 1.19096581 -0.0000001
C 3.15019664 1.21258605 -0.0000001
C 3.83626101 0.00000001 -0.00000006
C 3.15019672 -1.21258606 -0.00000003
C 1.74765125 -1.1909659 -0.00000003
H 1.23289005 2.1512587 -0.00000013
H 3.69952073 2.15118479 -0.00000013
Cl 5.6201788 0.00000007 -0.00000006
H 3.69952085 -2.15118477 -0.0000
H 1.23289018 -2.15125883 -0.0000
Cu -0.94370342 -0.00000013 -0.00000006
C -2.84028756 -0.00000019 -0.00000006
N -4.01462849 -0.00000022 -0.00000006

-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


