     680
 i =        0, time =        0.000, E =      -686.6652139914
  C        32.8969800000       10.7740100000       31.8920000000
  C         7.4420000000       14.4980100000        3.2450100000
  C        18.9979900000       22.8659900000       31.6410000000
  C        22.8830200000        2.6170000000        5.2529900000
  C        14.9059800000       10.0939900000       13.3270100000
  C        25.0929900000       15.0680100000       21.5500100000
  C        35.3910000000       20.6490000000       14.0649900000
  C         5.1349900000        4.5120000000       21.2309800000
  C        32.5820100000        4.2360000000       18.3430000000
  C        32.9440100000        3.7280000000       17.1099800000
  C        34.0920100000        2.9250100000       16.9100100000
  C        34.9379900000        2.6470100000       18.0680000000
  C        34.5160100000        3.1739900000       19.3180200000
  C        33.3809900000        3.9450100000       19.4699900000
  C        34.3230200000        2.3450100000       15.5640200000
  C         1.0080000000        1.9130000000       17.9829900000
  C         1.4400200000        1.7750000000       16.5649900000
  C         0.3570100000        1.5340100000       15.5270200000
  C         0.8830000000        1.2650000000       14.1890100000
  H         0.2629900000        1.5420000000       13.3309900000
  C         7.1900100000       23.0269900000       14.0089900000
  C         8.0040200000       22.7360100000       15.1310100000
  C         7.6799900000       23.2310000000       16.3610000000
  H        31.6799900000        4.8370000000       18.4390100000
  H        32.3340100000        3.9110100000       16.2300200000
  H        35.1449800000        2.9510000000       20.1750100000
  H        33.1090000000        4.3240100000       20.4539900000
  H         7.5380000000       22.7429900000       13.0379800000
  H         8.8879800000       22.1559900000       14.9749900000
  H         8.2730000000       22.9560100000       17.2379900000
  C        33.1629900000        1.4679900000       15.1380000000
  C        32.4709900000        1.5310000000       13.9419900000
  C        37.9370100000       22.7410000000       16.0250000000
  C        36.5910100000       22.8959900000       13.5960100000
  H        32.7329900000        2.3210000000       13.2410100000
  C        36.9829900000       21.7890100000       15.6839900000
  H        38.5030200000       22.6560100000       16.9480000000
  C        36.2820000000       21.8420000000       14.4640100000
  H        36.1270000000       22.9389900000       12.6149900000
  H        36.8470100000       20.9729900000       16.3860000000
  C         2.0890100000        2.4989900000       18.8569900000
  C         2.6729900000        1.8530100000       19.9289800000
  C         2.5189900000        3.8100100000       18.5389900000
  C         3.6669900000        2.4710000000       20.6989900000
  H         7.4069900000       23.1790000000       20.1640000000
  C         3.5040000000        4.4240000000       19.3049800000
  H         2.0510000000        4.3170000000       17.7010000000
  C         4.1000000000        3.7630000000       20.3929900000
  H         4.0810000000        1.9320100000       21.5460000000
  H         3.7959900000        5.4410000000       19.0529900000
  C        29.7090000000       19.4959900000       15.4329900000
  C        30.9019900000       19.2300100000       16.0590200000
  C        30.9870000000       18.3820000000       17.2019800000
  C        29.7660100000       17.7950000000       17.6810100000
  C        28.5439900000       18.0880000000       16.9999800000
  C        28.5099800000       18.9169900000       15.9060200000
  C        32.1950100000       18.0650000000       17.8580100000
  C        29.8160000000       16.9510100000       18.7870100000
  C        31.0170000000       16.5960000000       19.4079900000
  C        32.2389900000       17.1730100000       18.9230000000
  C        33.4530000000       16.8620100000       19.6049800000
  H        34.3840000000       17.3079900000       19.2609900000
  C        33.4739900000       16.0420000000       20.7060200000
  C        32.2660000000       15.4760000000       21.1900100000
  C        31.0779900000       15.7500100000       20.5540100000
  H        29.6720100000       20.1349900000       14.5479900000
  H        31.7930200000       19.6790100000       15.6330100000
  H        27.6139900000       17.6370100000       17.3359900000
  H        27.5870200000       19.1330000000       15.3700100000
  H        34.4119900000       15.8300100000       21.2150100000
  H        32.2899900000       14.8329900000       22.0679900000
  H        30.1599800000       15.3230000000       20.9499800000
  C        33.4359900000       18.6610000000       17.3409900000
  C        33.5599900000       20.0580000000       17.3450000000
  C        34.2790100000       17.8950100000       16.5150000000
  C        34.2689800000       20.6710100000       16.3100100000
  H        32.9190000000       20.6970000000       17.9610100000
  C        35.0210100000       18.5319900000       15.5069900000
  H        34.2059800000       16.8040000000       16.4690100000
  C        34.9540100000       19.9150000000       15.3470000000
  H        34.2259800000       21.7520100000       16.2030000000
  H        35.5580200000       17.9330100000       14.7750200000
  C        28.5420000000       16.5070000000       19.3730200000
  C        28.0990000000       15.1910100000       19.1970100000
  C        27.7820000000       17.4239900000       20.1140100000
  C        26.9459900000       14.7719900000       19.8680200000
  H        28.6470100000       14.4680100000       18.5800100000
  C        26.6319900000       16.9800000000       20.7800100000
  H        28.0800100000       18.4730100000       20.2230200000
  C        26.2490000000       15.6399900000       20.7210000000
  H        26.6139800000       13.7420000000       19.7629900000
  H        26.0540000000       17.7020000000       21.3469900000
  C        12.9750000000        4.0860000000       18.9319900000
  C        13.0850100000        5.1950000000       18.1270100000
  C        11.9659900000        6.0370000000       17.8540000000
  C        10.6910000000        5.6810100000       18.4109900000
  C        10.6219800000        4.5389900000       19.2630200000
  C        11.7240000000        3.7560100000       19.5140100000
  C        12.0749900000        7.1910000000       17.0940100000
  C         9.5810000000        6.4810100000       18.1119900000
  C         9.6690000000        7.6040100000       17.2970000000
  C        10.9560100000        8.0050100000       16.8020000000
  C        11.0090200000        9.1620100000       15.9710000000
  H        11.9560000000        9.4990000000       15.5679900000
  C         9.8819800000        9.8640000000       15.6140100000
  C         8.6129900000        9.4510000000       16.0860000000
  C         8.5180000000        8.3540100000       16.9060000000
  H        13.8420000000        3.4600100000       19.1370000000
  H        14.0570100000        5.4460000000       17.7070000000
  H         9.6749900000        4.2689900000       19.7250000000
  H        11.6420000000        2.8829900000       20.1599900000
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  H         7.7209900000       10.0020100000       15.7910100000
  H         7.5340100000        8.0419900000       17.2509800000
  C        13.3469900000        7.5349900000       16.4350000000
  C        13.6020000000        6.9780100000       15.1700000000
  C        13.9970100000        8.7160000000       16.8000100000
  C        14.1970100000        7.7779900000       14.1850000000
  H        13.1139900000        6.0560000000       14.8360200000
  C        14.5750100000        9.5089900000       15.8009900000
  H        13.8310000000        9.1840000000       17.7770200000
  C        14.6080000000        9.0909900000       14.4629800000
  H        14.2199900000        7.4059900000       13.1630000000
  H        14.9289900000       10.4940000000       16.0879900000
  C         8.2870100000        6.1560100000       18.7299900000
  C         7.8529900000        6.8919900000       19.8419900000
  C         7.5580100000        5.0440100000       18.2980100000
  C         6.7860100000        6.4120000000       20.6110000000
  H         8.3830100000        7.7840100000       20.1959900000
  C         6.4980000000        4.5810000000       19.0849800000
  H         7.8390100000        4.4569900000       17.4159800000
  C         6.1330000000        5.2199900000       20.2819900000
  H         6.4959900000        6.9950000000       21.4760200000
  H         5.9800100000        3.6810100000       18.7669800000
  C        22.1769900000       15.1100100000       14.4510200000
  C        22.1020100000       14.8510100000       15.7990000000
  C        20.8950000000       14.3980000000       16.4110000000
  C        19.7549900000       14.1649900000       15.5710100000
  C        19.8640000000       14.4630000000       14.1809900000
  C        21.0380000000       14.9190000000       13.6290000000
  C        20.7920100000       14.1240100000       17.7770200000
  C        18.6280000000       13.5450100000       16.1100000000
  C        18.5130000000       13.2910000000       17.4850100000
  C        19.6039900000       13.6579900000       18.3490000000
  C        19.4530000000       13.4540100000       19.7530100000
  H        20.2459800000       13.7660100000       20.4280000000
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  C        17.3270000000       12.3590000000       19.4160100000
  C        17.4140100000       12.5910000000       18.0650100000
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  H        16.4690100000       11.8349900000       19.8340000000
  H        16.6069900000       12.2320100000       17.4310000000
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  C        22.5830100000       13.2280100000       19.2650000000
  C        23.4420100000       15.8200000000       19.8229900000
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  C        28.1920000000       20.7230100000       10.1430000000
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  C        29.7800100000       20.9950100000       12.1710100000
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  C        27.9760100000       22.7369900000       11.5279800000
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  C        23.6240000000        1.9050100000       13.8439900000
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  H        21.3390200000       22.5310100000       33.0350000000
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  C        21.7260200000       24.4700000000       33.8120000000
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