     864
 i =    10178, time =    10178.000, E =     -4963.0014890610
  O         6.1346347532       17.7960325637       10.4424642572
  H         6.5507265917       17.2396205792        9.7134359350
  H         6.7040007050       17.5818230604       11.2478732796
  O        10.0456386929       19.6688921977        7.8452850588
  H        10.0991703135       18.6711183777        7.7346743595
  H        10.5342839173       20.0189867526        7.0520297198
  O        11.7424351415       20.3378284840        9.7877245796
  H        11.2361459182       19.9651839747        8.9535156957
  H        11.1323695235       19.9920507409       10.5342854672
  O        10.0633162039       20.1318554018       11.8791008928
  H        10.2129818301       19.1798209191       12.1500653275
  H        10.7974896318       20.6643955188       12.2751023733
  O         7.5352416128       16.9244859923       12.4635997040
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  H         7.4845388219       15.9314636390       12.4085904007
  O         7.7157335389       20.7775898998       12.4445963514
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  H         8.6463388774       20.5532984921       12.2277144660
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  H        10.4460537454       16.4707934811        7.0180910404
  H         9.1177182492       16.7039670696        8.0060905774
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  H        10.5638182758       17.2970133171       11.2517195583
  H        10.2593916272       17.0033251476       12.8322763970
  O         7.4353821986       20.1218694357       14.9951792192
  H         8.0943555149       20.8236927131       15.4005309355
  H         7.3600753104       20.3386757891       13.9842682969
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  H         8.6252236701       20.3311537781        8.0674917482
  O         7.3978670256       16.4688236433        8.4851733223
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  H         7.6548961727       15.4694215485        8.4303399092
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  H        11.3653111874       15.7682733708       10.1831194823
  O        10.1179202134       16.2728478065       14.5125311638
  H         9.3389726233       16.6969261863       14.9361773647
  H        10.9269372394       16.8015879533       14.7294163360
  O         9.2124954943       21.7393302973       16.1307553897
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  H         9.4729114748       22.5632605781       15.6107761670
  O         7.6521469585       17.3488785509       15.0130873179
  H         7.5415472908       17.2733545329       13.9983182368
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  H        -1.2945628799       13.5405718651       10.4192258235
  O         2.5290722798       19.7675678313        8.1041461124
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  H         3.2862585110       20.6802336356       11.0930151885
  H         4.6443805215       20.7464860093       10.2420894821
  O         3.5823461275       18.8724030677       14.6974932413
  H         3.1818706606       19.2664604520       13.8715822159
  H         4.1666129735       19.5808810976       15.1309424244
  O         0.5280285344       14.6061758748       12.9617789778
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  O         2.3839480205       17.1943967921        8.3673851669
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  H         2.9560438086       16.8620857257        9.1499733199
  O         1.6251093643       16.8391085059       12.2743951015
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  H         1.1458927833       17.5601730883       11.7824173790
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  O        -2.7806606002       19.3802739221       10.2486444951
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  H        -2.1515405050       18.5976425298       10.2272175311
  O        -0.0500331226       16.1106316678        8.1089556742
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  H         4.6501707044       17.0911504157       10.5587082055
  O         5.2690724024       16.1493675314       14.8035301086
  H         6.1622532112       16.5186799331       15.0668812026
  H         4.7804781972       16.9053834790       14.4857923586
  O         5.1028732627       20.8201460795       15.7858367748
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  H         5.0364061305       20.6089171570       16.7367630473
  O         1.6347460333       17.1215142499       15.7117787949
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  H         1.1088716711       17.0009277712       14.8747157071
  O         6.1007454706        3.2055365039        9.9815941770
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  H         6.6304702026        2.6721794031        9.2929627338
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  H        10.3858692659        4.7038711468        8.2539008307
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  H        10.3750094309        4.4254107883       12.0609075233
  O         7.6125289936        2.3914112292       12.0927390115
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  O         7.7204852298        6.0591249699       12.2338510470
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  H         8.6178790857        5.6515861335       12.0018628778
  O        10.1267597983        3.1866987638        7.9796868805
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  H        10.5553530537        2.8602766152        7.1197213035
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  H        10.6583705715        2.4427820433       11.2737174033
  H         9.1658849103        2.7029621754       11.9403293192
  O         6.7626531048        5.8560034306       14.6618807770
  H         7.4687939586        6.4340570444       15.0582715500
  H         6.9835089423        6.0067440203       13.6756105520
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  H         7.6649089679        1.3196730078        8.1066208660
  O        11.5066909242        1.8203886405        9.7491386214
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  H        11.4621935954        0.8091121931        9.6877184894
  O        10.6512171492        2.6353109946       14.8139071379
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  O        10.5916391965        5.5471547653       14.7706180769
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  O        14.0637727641       10.6940491014       10.7623529340
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  H        17.3140261293       13.2776631881        9.6764095649
  O        15.0240547145       15.3244596742       11.6059364814
  H        16.5785454451       14.7058593126       10.9986802265
  H        14.6474445920       15.2903401840       12.5523185664
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  H        14.6486543872       16.1883179573       11.2646201346
  O        15.5401033759        6.7749062177       11.7183460420
  H        14.8836978329        7.3126753982       12.2477031167
  H        16.2841586903        7.3798488928       11.3949842514
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  O        17.8932797500       10.2771249390        6.2624790020
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  O        15.0045344574        9.3541991290        8.8052977531
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  H         7.0069634275       10.0043784319        6.7768427325
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  H        13.8539618696       16.6205886347        1.2103576920
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  O        18.4849595583       15.4072584661        6.0100509615
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  H        18.9961143472       20.1080894062        6.8905510088
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  O         0.4014174149       11.0505614322        2.1484040829
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  H         5.4879643165       14.2336373259        1.7478264885
  O         3.3017380299       13.3882650134        3.6893470750
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  H         3.4147785133       13.5754507945        4.6962955907
  O        -1.0395803933        8.8438654527        3.0957407047
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  H        -0.4899977720        9.6213697275        2.8137168947
  O        -1.6167665457       12.8353596801        3.5727191176
  H        -1.5628734088       13.8380395625        3.5980657168
  H        -0.7960161152       12.5739759615        4.0361371901
  O         2.1218211254        9.5652273710       -0.2276956885
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  H         1.6178963766       10.3394965608       -0.6169244961
  O         2.4409907674       10.9272418961        3.9497595703
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