%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
N -1.57162027 -0.00049143 -0.00136527
C -2.06959722 0.78314906 1.16972492
C -2.07136312 0.62287451 -1.26458552
C -2.07305068 -1.4055527 0.09184925
H -3.16587456 0.79728882 1.17229747
H -1.70294367 1.81080146 1.10852785
H -1.71734678 0.32501247 2.09678259
H -3.16765965 0.6208071 -1.27477219
H -1.71001053 0.05549027 -2.1258561
H -1.71777114 1.65420882 -1.33280983
H -3.16929938 -1.4109489 0.10194924
H -1.70930201 -1.86780059 1.0130697
H -1.72278638 -1.98050221 -0.76837722
Sn 0.7478626 -0.00051493 0.00047471
C 1.10990314 2.07245605 -0.46066274
C 1.11452947 -1.43663159 -1.56253344
C 1.10779798 -0.63603732 2.02664619
H 0.53805416 2.72854626 0.20297172
H 2.17193697 2.2996008 -0.32149784
H 0.84748582 2.29353643 -1.49907032
H 0.55243377 -1.18397363 -2.4666322
H 2.17892272 -1.43619188 -1.81938046
H 0.84256065 -2.44519352 -1.23883892
H 0.54787463 -1.54784697 2.2570773
H 2.1725292 -0.85424183 2.15935584
H 0.82996627 0.14686545 2.73802028

-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


