%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:

3 1
C 2.28574891 0.05850757 0.10453588
N 1.13453968 0.0114722 0.06274693
H 3.37265246 0.10255002 0.14361314
Co -0.85048708 -0.0506317 -0.00121609
N -0.84078738 -0.03497304 2.04992223
N -2.86746457 -0.07040824 -0.05187266
N -0.72123479 -0.12495653 -2.04844743
N -0.79884583 -2.10101175 0.03674645
N -0.91301616 1.99942146 -0.05754364
H -0.47804542 0.84045171 2.44602464
H -1.74802957 -0.18757197 2.5069196
H -0.22073512 -0.76075173 2.42885475
H -3.26366285 0.26966742 -0.9369462
H -3.28433168 -0.99989368 0.08442695
H -3.29969866 0.52233271 0.6676631
H 0.04191477 -0.74334648 -2.34924541
H -1.55597953 -0.46813685 -2.53872642
H -0.50377528 0.78013962 -2.48269575
H 0.16338333 -2.46010119 0.07228031
H -1.272639 -2.5240091 0.8441576
H -1.22220591 -2.54903806 -0.7850631
H 0.0242706 2.40906822 -0.15668699
H -1.46237417 2.38542485 -0.83491868
H -1.30992581 2.43747161 0.78248927

-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


