%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 1
S 1.44730299 -0.12803515 -1.47157967
C 2.14041605 -1.44970105 -0.47343944
C 2.97260473 -0.92305532 0.45740094
C 3.018798 0.52926019 0.47238029
C 2.22241417 1.12677891 -0.44684686
H 1.96289617 -2.47952648 -0.76316932
H 3.5742363 -1.54306809 1.11666965
H 3.65812712 1.09616428 1.14388067
H 2.11147498 2.17133569 -0.71634592
Zn -0.58913065 -0.07003731 -0.50753007
N -2.39168314 -0.01704574 0.29978847
H -2.77246132 -0.95525764 0.49239551
H -2.41739441 0.48848465 1.19737594
H -3.08370122 0.44849557 -0.30632907

-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


