q-test5.orca

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ELECTRONIC G-MATRIX
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 The g-matrix: 
              2   0    0
              0   2    0
              0   0    2

Notes:  (1) The principal values are square roots of the eigenvalues of gT*g
        (2) Orientations are eigenvectors of gT*g
        (3) Individual contributions are projections of the full matrices onto the eigenvectors of gT*g

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ELECTRIC AND MAGNETIC HYPERFINE STRUCTURE
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 Nucleus  2N  : A:ISTP=    14 I=  1.0 P=533.5514 MHz/au**3
                Q:ISTP=    24 I=  1.0 Q=  0.0029 barn     
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 Raw HFC matrix (all values in MHz): 
             0      0     0
             0      0     0
             0      0     0

 Raw EFG matrix (all values in a.u.**-3):
            -0.4602       0.1117      -0.6550
             0.1117       0.4377       0.1851
            -0.6550       0.1851       0.0225

 V(El)      -0.3927      -0.1746       0.5673
 V(Nuc)      0.7780       0.7344      -1.5125
         ----------   ----------   ----------
 V(Tot)      0.3853       0.5599      -0.9452 
 Orientation: 
  X       0.4788992   -0.3456640    0.8069522
  Y       0.7253319    0.6736128   -0.1419132
  Z      -0.4945191    0.6532703    0.5733138


 Quadrupole tensor eigenvalues (in MHz;Q= 0.0193 I=  1.0)
  e**2qQ            =    -4.292 MHz 
  e**2qQ/(4I*(2I-1))=    -1.073 MHz 
  eta               =     0.185
  NOTE: the diagonal representation of the SH term I*Q*I = e**2qQ/(4I(2I-1))*[-(1-eta),-(1+eta),2]