%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
S 1.92938024 0.72227843 0.73591316
C 2.64413041 -0.86541193 1.00820064
C 3.30319557 -1.28590429 -0.10531847
C 3.19634571 -0.36843873 -1.22535366
C 2.45874541 0.74083313 -0.95105346
H 2.60707396 -1.31388443 1.99387529
H 3.8802641 -2.20488342 -0.13932904
H 3.68533968 -0.53197326 -2.18087907
H 2.26896568 1.60891145 -1.57113351
Cu -0.51697983 0.24701097 0.58694079
N -0.84722636 2.07015937 1.4490795
N -0.17078972 -1.29038163 -0.68411326
N -2.42826169 -0.44846405 1.08605045
H -1.82936802 2.36223811 1.455966
H -0.33914381 2.82680618 0.97909251
H -0.53559969 2.10167085 2.42603583
H -0.94230752 -1.47525772 -1.33255454
H 0.01852135 -2.17158872 -0.19742064
H 0.65564849 -1.10806689 -1.26515399
H -3.16088219 -0.08568668 0.46696409
H -2.71205508 -0.19064892 2.03636207
H -2.5139069 -1.46838545 1.04692584

-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


