For IOP = 4:
Species is a 2-atom polyatomic made up of atoms: 15 19
Electronic degeneracies and energies (a.u.) = 1 0.00000000
0 0.00000000
0 0.00000000
Anharmonicity for mode(i) is:
For IOP = 4 NDIM = 6 IND = 43 44 45 55 56 57
New center of mass is at 1.032369E-01 -7.172536E-02 6.360036E-03
angstroms with respect to previous origin.
*** mxlneq ***
k = 3
at step k a gauss-jordan pivot value was zero
请问呢各位大侠们，这是怎么回事？什么意思？是PROD2的结构有问题吗？PROD2只是一个HCl啊！我感觉没什么错误啊！麻烦大家了！
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