%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 1.07928163 -0.01538007 -0.00000005
C 1.77697924 1.20607161 -0.00000005
C 3.17219506 1.21795387 -0.00000005
C 3.86951755 0.0046942 -0.00000005
C 3.18977314 -1.21849479 -0.00000005
C 1.79455009 -1.22665023 -0.00000005
H 1.24948536 2.15576555 -0.00000005
H 3.7160777 2.15707533 -0.00000005
Cl 5.6099676 0.01725397 -0.00000005
H 3.74711414 -2.1496863 -0.00000005
H 1.28085868 -2.18389425 -0.00000005
Zn -0.81705445 -0.03054393 -0.00000005
N -2.84246896 -0.04777202 -0.00000005
H -3.2285203 -0.99850299 -0.00000005
H -3.24100978 0.42149363 0.82079522
H -3.24100978 0.42149363 -0.82079532

-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


