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%nprocshared=8
%mem=20GB
%chk=LANL2DZNiCO-b3lyp-doublet
#p opt=(maxcyc=300,maxstep=1,vtight) freq b3lyp/genecp int=ultrafine scf=maxcyc=300

Ni(CO)1

-1 2
C                  0.00000000    0.00000000   -1.43056000
O                  0.00000000    0.00000000   -2.59743700
Ni                 0.00000000    0.00000000    0.48944000

O  C 0
aug-cc-pvtz
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Ni    0
LANL2DZ
****
Ni     0
Ni-ECP     2     10
d-ul potential
  3
1    469.9324331            -10.0000000        
2     85.4236411            -69.4084805        
2     21.2674984            -12.0951020        
s-ul potential
  4
0    162.1686097              3.0000000        
1    176.5333232             22.0253618        
2     68.9562010            443.0181088        
2     13.5792838            145.5696411        
p-ul potential
  4
0     69.0181506              5.0000000        
1    275.5955596              4.9882824        
2     47.1315453            256.6945853        
2     12.9874075             78.4754450        
****

Ni    0
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2Â¥2016-12-03 18:16:07
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mercury13100

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2Â¥: Originally posted by ¼«ÀÖìø×Ú at 2016-12-03 18:16:07
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