%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
N 1.073651 -0.049296 -0.00354
C 1.780977 -1.198817 -0.002631
C 3.172242 -1.205523 0.000348
C 3.854385 0.012079 0.002588
C 3.119402 1.200487 0.001574
C 1.732166 1.131374 -0.001581
H 1.201212 -2.115185 -0.00462
H 3.70174 -2.152395 0.000828
H 4.94042 0.036037 0.004943
H 3.60758 2.169217 0.003064
H 1.115614 2.024104 -0.003222
Al -0.93004 0.006961 -0.000395
Cl -1.340268 1.063554 1.807461
Cl -1.344377 1.124418 -1.770445
Cl -1.509065 -2.04648 -0.033868

-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


