%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
1 1
N -1.329382 -0.010035 0.033595
C -2.020535 1.16067 -0.00113
C -3.408254 1.190932 -0.019726
C -4.113837 -0.015778 0.000332
C -3.404358 -1.22061 0.035635
C -2.017637 -1.183909 0.048438
H -1.433026 2.072454 -0.012608
H -3.920621 2.146786 -0.045861
H -5.199788 -0.01777 -0.010421
H -3.914236 -2.177963 0.053558
H -1.426563 -2.093569 0.077074
Mo 0.789026 0.001479 0.012043
S 1.512809 2.052205 0.617091
S 1.6932 -1.568438 1.342465
S 1.526004 -0.400091 -2.098093
H 2.863869 2.062211 0.442613
H 1.328475 -1.21782 2.610042
H 1.943979 -1.692863 -2.020082

-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


