%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:

0 1
C 0.00178118 0.39852763 0.09075025
C 1.04662382 1.28742734 -0.24740452
C 0.81757961 2.66174799 -0.31036371
C -0.45665099 3.14422962 -0.00700327
C -1.50419002 2.29792483 0.36465168
C -1.26684592 0.92616265 0.42492169
H 2.04484497 0.91303169 -0.45701869
H 1.60802025 3.35482528 -0.57408438
N -0.70008341 4.59797234 -0.06099753
H -2.47303521 2.71575287 0.61246864
H -2.07537806 0.27145953 0.74082052
O -1.83004494 5.00135255 0.22092181
O 0.23964383 5.32563435 -0.38706245
Mo 0.17814647 -1.62366528 -0.26811348
S 2.29511288 -2.28395914 0.16465407
S -0.84786015 -2.76753918 1.38970507
S -0.54471132 -2.25204958 -2.36256264
H 2.19701962 -3.06264541 1.29435375
H 0.17437942 -3.38056447 2.07583087
H -0.34592504 -3.59450559 -2.38696767

-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


