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|   Q D I A G  -  DIAGONALIZATION OF THE PRINCIPAL QUADRUPOLE  TENSOR        |
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 version 1a.I.1998                                            Zbigniew KISIEL


 ------81Br in 81,37 CHBrClF   Bauder... JCP 106,7558(1997)                    

Inertial tensor:
            a                       b                       c
a    375.52800 +- 0.00810   -215.39000 +- 0.24000    166.41000 +- 0.42000
b   -215.39000 +- 0.24000   -171.85940 +- 0.00640    -48.87000 +- 0.61000
c    166.41000 +- 0.42000    -48.87000 +- 0.61000   -203.66860 +- 0.00580

Principal tensor components: 
z    493.19072 +- 0.25004
y   -238.56313 +- 0.60724
x   -254.62759 +- 0.57203

Direction cosines:
            a                       b                       c
z     0.917904 +-0.000162    -0.315012 +-0.000299     0.241287 +-0.000516
y     0.071848 +-0.002875     0.729971 +-0.005141     0.679691 +-0.005825
x    -0.390244 +-0.000497    -0.606555 +-0.006119     0.692676 +-0.005563

Rotation angles:
            a                       b                       c
z      23.3784 +-  0.0234     108.3616 +-  0.0180      76.0375 +-  0.0305
y      85.8799 +-  0.1651      43.1160 +-  0.4310      47.1805 +-  0.4550
x     112.9697 +-  0.0309     127.3408 +-  0.4410      46.1577 +-  0.4419

Eta = (chixx-chiyy)/chizz =    -0.03257 +- 0.00169