%mem=10000mb
%nprocshared=12
#p opt freq b3lyp/genecp 5d 7f empiricaldispersion=gd3
scf=(xqc,maxcyc=1000,conver=8,nosym)

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
 In                 0.00000000    0.00000000    0.00000000
 Cl                -0.88330423   -0.87739085   -2.15639953
 Cl                -0.87739166   -0.88330504    2.15639887
 C                  1.60513239    1.60513239    0.00000060
 N                  2.96326889    1.43689036   -0.01157923
 N                  1.43693434    2.96291385    0.01157786
 C                  3.62220439    0.13939125    0.07431231
 C                  3.60460275    2.64403413   -0.03530302
 C                  2.64574876    3.60591413   -0.01492540
 C                  0.13410764    3.61783282    0.00465488
 H                  2.92039769   -0.54448143    0.53990979
 H                  3.89514348   -0.21402966   -0.91852601
 H                  4.51818299    0.22010735    0.68530574
 N                  5.03968501    2.79044945   -0.05804146
 N                  2.80482031    5.03796510   -0.05682657
 H                 -0.60912871    2.82656816    0.00379284
 H                  0.02772051    4.24177969    0.88813789
 H                  0.02476639    4.23030186   -0.89027508
 O                  5.51167165    3.67908288    0.61252213
 O                  5.65053308    1.99577956   -0.74493984
 O                  3.71311337    5.46593112   -0.73143257
 O                  2.00768497    5.69392725    0.58410772

-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



