H2O-geometry-pos-1.pdb 2.4 KB
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TITLE     PDB file created by CP2K version 2.6.2 (revision svn:15893)
AUTHOR    lauri@lauri-Lenovo-Z50-70 2016-05-30 14:36:15
REMARK    Step 1, E = -17.1547973121
CRYST1   12.414   12.414   12.414  90.00  90.00  90.00
ATOM      1 O                   12.235   1.377  10.870  0.00  0.00           O
ATOM      2 H                   12.418   2.236  11.262  0.00  0.00           H
ATOM      3 H                   11.927   1.572  10.012  0.00  0.00           H
END
REMARK    Step 2, E = -17.1952478380
CRYST1   12.414   12.414   12.414  90.00  90.00  90.00
ATOM      1 O                   12.235   1.377  10.870  0.00  0.00           O
ATOM      2 H                   12.461   2.232  11.333  0.00  0.00           H
ATOM      3 H                   11.999   1.578  10.038  0.00  0.00           H
END
REMARK    Step 3, E = -17.2105811202
CRYST1   12.414   12.414   12.414  90.00  90.00  90.00
ATOM      1 O                   12.235   1.377  10.870  0.00  0.00           O
ATOM      2 H                   12.489   2.231  11.336  0.00  0.00           H
ATOM      3 H                   11.995   1.576  10.001  0.00  0.00           H
END
REMARK    Step 4, E = -17.2111555704
CRYST1   12.414   12.414   12.414  90.00  90.00  90.00
ATOM      1 O                   12.235   1.377  10.870  0.00  0.00           O
ATOM      2 H                   12.496   2.231  11.336  0.00  0.00           H
ATOM      3 H                   11.997   1.575  10.005  0.00  0.00           H
END
REMARK    Step 5, E = -17.2111711743
CRYST1   12.414   12.414   12.414  90.00  90.00  90.00
ATOM      1 O                   12.235   1.377  10.870  0.00  0.00           O
ATOM      2 H                   12.496   2.231  11.335  0.00  0.00           H
ATOM      3 H                   11.998   1.575  10.006  0.00  0.00           H
END
REMARK    Step 6, E = -17.2111712050
CRYST1   12.414   12.414   12.414  90.00  90.00  90.00
ATOM      1 O                   12.235   1.377  10.870  0.00  0.00           O
ATOM      2 H                   12.496   2.231  11.335  0.00  0.00           H
ATOM      3 H                   11.998   1.575  10.006  0.00  0.00           H
END
REMARK    Step 7, E = -17.2111764458
CRYST1   12.414   12.414   12.414  90.00  90.00  90.00
ATOM      1 O                   12.235   1.377  10.870  0.00  0.00           O
ATOM      2 H                   12.496   2.231  11.335  0.00  0.00           H
ATOM      3 H                   11.998   1.575  10.006  0.00  0.00           H
END