Charge equilibration on step 0 iteration: 0, enegtot -11.0011, enegmax 297.631, fq deviation: 96.3901 iteration: 1, enegtot 2.42844, enegmax 9.21989, fq deviation: 4.55203 iteration: 2, enegtot 198.492, enegmax 1310.19, fq deviation: 281.597 iteration: 3, enegtot -18192.5, enegmax 629615, fq deviation: 34552 iteration: 4, enegtot -nan, enegmax nan, fq deviation: nan iteration: 5, enegtot -nan, enegmax nan, fq deviation: nan iteration: 6, enegtot -nan, enegmax nan, fq deviation: nan iteration: 7, enegtot -nan, enegmax nan, fq deviation: nan iteration: 8, enegtot -nan, enegmax nan, fq deviation: nan iteration: 9, enegtot -nan, enegmax nan, fq deviation: nan iteration: 10, enegtot -nan, enegmax nan, fq deviation: nan iteration: 11, enegtot -nan, enegmax nan, fq deviation: nan iteration: 12, enegtot -nan, enegmax nan, fq deviation: nan iteration: 13, enegtot -nan, enegmax nan, fq deviation: nan iteration: 14, enegtot -nan, enegmax nan, fq deviation: nan iteration: 15, enegtot -nan, enegmax 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