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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
S 2.181863 0.006976 -0.002576
Nb -0.089106 -0.01036 0.02471
N -2.251108 -0.0342 0.060702
N -0.269409 1.259689 -1.572771
N -0.360732 0.794877 1.888722
N -0.36752 -2.007149 -0.338773
H -2.823495 0.71616 0.446376
H -2.825774 -0.578353 -0.582023
H -1.170993 1.548233 -1.935754
H 0.506012 1.664092 -2.086315
H 0.381125 1.164407 2.47255
H -1.24343 0.739838 2.386702
H -1.250461 -2.477084 -0.166192
H 0.372074 -2.662271 -0.565861

-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


