%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
S 0.542816 -1.688409 -0.698088
C -0.413909 -2.486532 0.48179
N -1.061886 -3.046966 1.275304
Mo 0.125708 0.555249 -0.382198
S -2.033507 1.121991 -0.946532
S 0.534307 1.190529 1.754828
S 1.549141 1.57958 -1.823554
H -2.52996 1.370035 0.293106
H 1.817184 0.801481 1.997232
H 1.271944 2.908348 -1.691887

-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


