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SAXYZ-B.MOL, SAXYZ-B.dat, SCXYZ-B.MOL, SCXYZ-B.dat, SCXYZSSS-B.MOL, SCXYZSSS-B.dat, SXYZM-B.MOL, SXYZM-B.dat, runexamples 

                 1  C01               0.0621864982       -0.0000279096        0.0128500124
                 2  H02               0.1869356391        0.0000874529       -2.0522864963
                 3  O03               2.3533216408        0.0003433646        1.0394711333
                 4  O04              -1.9433007322       -0.0004322301        1.1605910387
                 5  H05               2.1059942804        0.0002391793        2.9341148628
                 6  N06               1.0248863584        0.0000277697        5.9717332993
                 7  C07               2.5893929112       -0.0002782937        8.2573162059
                 8  H08              -0.1461669258       -1.5168259123        5.9466384122
                 9  H09              -0.1460815727        1.5169528228        5.9470197089
                10  H10               3.7956641386       -1.6604898047        8.2385252768
                11  H11               1.5057507075       -0.0004284808       10.0105975545
                12  H12               3.7957825263        1.6598514911        8.2388880060

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