    1239
 i =      162, E =     -7029.9367070023
 Fe         8.2611819074        8.6158319784       18.9284413486
  S         5.8774097671       16.9856803806       17.4855270021
  S        12.0001143879       16.3181978039       16.4141651837
  N         7.1634071390       10.0119887611       18.0705910950
  N         9.6325401452       10.0200639292       18.9042631984
  N         8.9452111491        8.0018948771       17.1502678530
  N         8.2619572940        7.1734491155       16.3003798025
  N         6.3720188245        6.5538896712       17.8401219232
  N         6.8204412182        7.2452372038       18.9367113490
  N         9.4272708784        7.2484087611       19.7805929196
  N         9.7955498253        7.2253873917       21.1013550496
  N         8.1930248881        8.9981992163       21.9070635884
  N         7.5917384474        9.2566147864       20.7045523438
  B         6.7264070587        6.9329216761       16.3707370374
  H         6.1412052665        7.9337039356       16.0221498400
  H         6.4558697661        5.9936498137       15.6623790734
  B         9.6399084702        8.4409239748       22.0608309987
  H        10.4394378812        9.3086474881       21.7947294841
  H         9.7729545403        8.0476130405       23.1936294346
  C         7.8280449368       11.2065624231       17.9496654984
  C         5.8834096033        9.9685919752       17.6610570449
  H         5.3691079884        9.0207775839       17.7846275571
  C         5.2367930863       11.0863068114       17.1054584925
  H         4.2102840659       10.9777468092       16.7594779143
  C         5.8990414453       12.3023902807       17.0054055711
  H         5.4123437717       13.1780249572       16.5790042294
  C         7.2369273502       12.3978539396       17.4605370112
  C         8.0253872531       13.6142492072       17.4118839152
  C         9.3918165838       13.5647474102       17.6841121606
  C         9.9896264117       12.3503496493       18.1963278071
  C        11.3395776183       12.2492388828       18.6146976150
  H        11.9972543941       13.1110241091       18.5167027980
  C        11.7923683027       11.0527782450       19.1527369849
  H        12.8229173553       10.9424620408       19.4851098168
  C        10.9205780311        9.9590923085       19.2861902547
  H        11.2573194922        9.0127704787       19.6980348442
  C         9.1832131522       11.1980115957       18.3657890256
  C         7.3458417004       14.9038609030       17.1391200509
  C         7.6861575656       15.8250223627       16.0933075854
  H         8.4423816755       15.6229620404       15.3385248962
  C         6.9809349087       17.0051803458       16.1441907553
  C         6.3601593717       15.4009181503       17.9875896584
  C         7.0938076841       18.2142786904       15.2646680987
  H         7.9063632333       18.0726497818       14.5400408810
  H         6.1673473157       18.4067421579       14.7031510057
  H         7.3182886827       19.1192138457       15.8492500511
  C         5.7735463143       14.7925189590       19.2312835923
  H         6.4765346766       14.0776312900       19.6815024780
  H         5.5498049349       15.5619010231       19.9832492129
  H         4.8360059081       14.2507405534       19.0277358969
  C        10.2669085379       14.7450592726       17.4693890498
  C        10.2580040071       15.9416233932       18.2536369782
  H         9.6085168084       16.0898161428       19.1127570827
  C        11.1488229411       16.8956927552       17.8139892043
  C        11.1796830500       14.7928159940       16.4248896524
  C        11.4201969450       18.2564295698       18.3871931277
  H        12.4724639743       18.3731173737       18.6871323233
  H        11.1919584270       19.0573362438       17.6675823955
  H        10.7963276449       18.4159144912       19.2771163147
  C        11.4456374432       13.7602892687       15.3664516376
  H        11.7615073869       12.8005855055       15.8038755388
  H        10.5418687605       13.5621351927       14.7687120358
  H        12.2349425588       14.0850789052       14.6766401676
  C        10.2071440988        8.1018597676       16.6593469669
  H        10.9570323095        8.6868022266       17.1713791140
  C        10.3412337251        7.3419588123       15.4943771248
  H        11.2252729944        7.2219482425       14.8810945470
  C         9.0870415183        6.7657175253       15.3065950825
  H         8.7121106918        6.1033467989       14.5376659497
  C         5.5423792348        5.5612716158       18.2448363969
  H         5.0873583907        4.9098584961       17.5094238336
  C         5.4439236431        5.5933368405       19.6342503724
  H         4.8684221320        4.9355467289       20.2719849872
  C         6.2665815858        6.6531515510       20.0260044344
  H         6.4999969975        7.0079788789       21.0204466679
  C         9.7966734235        6.0546897282       19.2495466235
  H         9.5791615824        5.8227320706       18.2159295695
  C        10.4229355020        5.2674952269       20.2197668207
  H        10.8271104187        4.2711841114       20.0980330009
  C        10.3986106225        6.0425345828       21.3773146144
  H        10.7663554838        5.8454741971       22.3762265021
  C         7.4047811343        9.4500494836       22.9126825001
  H         7.7262312898        9.3337730429       23.9397805329
  C         6.2584329172       10.0212560339       22.3660434032
  H         5.4261629728       10.4702360483       22.8918627777
  C         6.4159899247        9.8742002584       20.9846538460
  H         5.7371078187       10.1564499647       20.1928592881
  C        -0.0000000000        0.0000000000        1.5540000000
  C        -0.0000000000        1.4230000000        1.5540000000
  C         2.4640000000        0.0000000000        1.5550000000
  C         2.4640000000        1.4230000000        1.5540000000
  C         4.9280000000       -0.0000000000        1.5550000000
  C         4.9280000000        1.4230000000        1.5540000000
  C         7.3920000000       -0.0000000000        1.5540000000
  C         7.3920000000        1.4230000000        1.5540000000
  C        -1.2320000000        2.1340000000        1.5550000000
  C        -1.2320000000        3.5560000000        1.5540000000
  C         1.2320000000        2.1340000000        1.5550000000
  C         1.2320000000        3.5560000000        1.5540000000
  C         3.6960000000        2.1340000000        1.5550000000
  C         3.6960000000        3.5560000000        1.5540000000
  C         6.1600000000        2.1340000000        1.5550000000
  C         6.1600000000        3.5560000000        1.5540000000
  C        -2.4640000000        4.2680000000        1.5550000000
  C        -2.4640000000        5.6900000000        1.5540000000
  C        -0.0000000000        4.2680000000        1.5550000000
  C         0.0000000000        5.6900000000        1.5540000000
  C         2.4640000000        4.2680000000        1.5550000000
  C         2.4640000000        5.6900000000        1.5540000000
  C         4.9280000000        4.2680000000        1.5550000000
  C         4.9280000000        5.6900000000        1.5540000000
  C        -3.6960000000        6.4020000000        1.5540000000
  C        -3.6960000000        7.8240000000        1.5540000000
  C        -1.2320000000        6.4020000000        1.5550000000
  C        -1.2320000000        7.8240000000        1.5540000000
  C         1.2320000000        6.4020000000        1.5550000000
  C         1.2320000000        7.8240000000        1.5540000000
  C         3.6960000000        6.4020000000        1.5540000000
  C         3.6960000000        7.8240000000        1.5540000000
  C         9.8560000000       -0.0000000000        1.5550000000
  C         9.8560000000        1.4230000000        1.5540000000
  C        12.3200000000       -0.0000000000        1.5550000000
  C        12.3200000000        1.4230000000        1.5540000000
  C        14.7840000000        0.0000000000        1.5540000000
  C        14.7840000000        1.4230000000        1.5540000000
  C        17.2480000000        0.0000000000        1.5550000000
  C        17.2480000000        1.4230000000        1.5540000000
  C         8.6240000000        2.1340000000        1.5550000000
  C         8.6240000000        3.5560000000        1.5540000000
  C        11.0880000000        2.1340000000        1.5550000000
  C        11.0880000000        3.5560000000        1.5540000000
  C        13.5520000000        2.1340000000        1.5550000000
  C        13.5520000000        3.5560000000        1.5540000000
  C        16.0160000000        2.1340000000        1.5550000000
  C        16.0160000000        3.5560000000        1.5540000000
  C         7.3920000000        4.2680000000        1.5550000000
  C         7.3920000000        5.6900000000        1.5540000000
  C         9.8560000000        4.2680000000        1.5550000000
  C         9.8560000000        5.6900000000        1.5540000000
  C        12.3200000000        4.2680000000        1.5550000000
  C        12.3200000000        5.6900000000        1.5540000000
  C        14.7840000000        4.2680000000        1.5550000000
  C        14.7840000000        5.6900000000        1.5540000000
  C         6.1600000000        6.4020000000        1.5550000000
  C         6.1600000000        7.8240000000        1.5540000000
  C         8.6240000000        6.4020000000        1.5550000000
  C         8.6240000000        7.8240000000        1.5540000000
  C        11.0880000000        6.4020000000        1.5540000000
  C        11.0880000000        7.8240000000        1.5540000000
  C        13.5520000000        6.4020000000        1.5550000000
  C        13.5520000000        7.8240000000        1.5540000000
  C        19.7120000000        0.0000000000        1.5550000000
  C        19.7120000000        1.4230000000        1.5540000000
  C        22.1760000000       -0.0000000000        1.5540000000
  C        22.1760000000        1.4230000000        1.5540000000
  C        24.6400000000       -0.0000000000        1.5550000000
  C        24.6400000000        1.4230000000        1.5540000000
  C        27.1040000000        0.0000000000        1.5550000000
  C        27.1040000000        1.4230000000        1.5540000000
  C        18.4800000000        2.1340000000        1.5550000000
  C        18.4800000000        3.5560000000        1.5540000000
  C        20.9440000000        2.1340000000        1.5550000000
  C        20.9440000000        3.5560000000        1.5540000000
  C        23.4080000000        2.1340000000        1.5550000000
  C        23.4080000000        3.5560000000        1.5540000000
  C        25.8720000000        2.1340000000        1.5550000000
  C        25.8720000000        3.5560000000        1.5540000000
  C        17.2480000000        4.2680000000        1.5550000000
  C        17.2480000000        5.6900000000        1.5540000000
  C        19.7120000000        4.2680000000        1.5550000000
  C        19.7120000000        5.6900000000        1.5540000000
  C        22.1760000000        4.2680000000        1.5550000000
  C        22.1760000000        5.6900000000        1.5540000000
  C        24.6400000000        4.2680000000        1.5550000000
  C        24.6400000000        5.6900000000        1.5540000000
  C        16.0160000000        6.4020000000        1.5550000000
  C        16.0160000000        7.8240000000        1.5540000000
  C        18.4800000000        6.4020000000        1.5540000000
  C        18.4800000000        7.8240000000        1.5540000000
  C        20.9440000000        6.4020000000        1.5550000000
  C        20.9440000000        7.8240000000        1.5540000000
  C        23.4080000000        6.4020000000        1.5550000000
  C        23.4080000000        7.8240000000        1.5540000000
  C        -4.9280000000        8.5360000000        1.5550000000
  C        -4.9280000000        9.9580000000        1.5540000000
  C        -2.4640000000        8.5360000000        1.5550000000
  C        -2.4640000000        9.9580000000        1.5540000000
  C         0.0000000000        8.5360000000        1.5550000000
  C         0.0000000000        9.9580000000        1.5540000000
  C         2.4640000000        8.5360000000        1.5550000000
  C         2.4640000000        9.9580000000        1.5540000000
  C        -6.1600000000       10.6690000000        1.5550000000
  C        -6.1600000000       12.0920000000        1.5540000000
  C        -3.6960000000       10.6700000000        1.5550000000
  C        -3.6960000000       12.0920000000        1.5540000000
  C        -1.2320000000       10.6690000000        1.5550000000
  C        -1.2320000000       12.0920000000        1.5540000000
  C         1.2320000000       10.6690000000        1.5550000000
  C         1.2320000000       12.0920000000        1.5540000000
  C        -7.3920000000       12.8030000000        1.5550000000
  C        -7.3920000000       14.2260000000        1.5540000000
  C        -4.9280000000       12.8030000000        1.5550000000
  C        -4.9280000000       14.2260000000        1.5540000000
  C        -2.4640000000       12.8030000000        1.5550000000
  C        -2.4640000000       14.2260000000        1.5540000000
  C        -0.0000000000       12.8030000000        1.5550000000
  C        -0.0000000000       14.2260000000        1.5540000000
  C        -8.6240000000       14.9370000000        1.5550000000
  C        -8.6240000000       16.3600000000        1.5540000000
  C        -6.1600000000       14.9370000000        1.5550000000
  C        -6.1600000000       16.3600000000        1.5540000000
  C        -3.6960000000       14.9370000000        1.5550000000
  C        -3.6960000000       16.3600000000        1.5540000000
  C        -1.2320000000       14.9370000000        1.5550000000
  C        -1.2320000000       16.3600000000        1.5540000000
  C         4.9280000000        8.5360000000        1.5550000000
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  C         7.3920000000        8.5360000000        1.5550000000
  C         7.3920000000        9.9580000000        1.5540000000
  C         9.8560000000        8.5360000000        1.5550000000
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  C        12.3200000000        8.5360000000        1.5550000000
  C        12.3200000000        9.9580000000        1.5540000000
  C         3.6960000000       10.6700000000        1.5550000000
  C         3.6960000000       12.0920000000        1.5540000000
  C         6.1600000000       10.6690000000        1.5550000000
  C         6.1600000000       12.0920000000        1.5540000000
  C         8.6240000000       10.6690000000        1.5550000000
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  C        11.0880000000       10.6700000000        1.5550000000
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  C         4.9280000000       12.8030000000        1.5550000000
  C         4.9280000000       14.2260000000        1.5540000000
  C         7.3920000000       12.8030000000        1.5550000000
  C         7.3920000000       14.2260000000        1.5540000000
  C         9.8560000000       12.8030000000        1.5550000000
  C         9.8560000000       14.2260000000        1.5540000000
  C         1.2320000000       14.9370000000        1.5550000000
  C         1.2320000000       16.3600000000        1.5540000000
  C         3.6960000000       14.9370000000        1.5550000000
  C         3.6960000000       16.3600000000        1.5540000000
  C         6.1600000000       14.9370000000        1.5550000000
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  C         8.6240000000       14.9370000000        1.5550000000
  C         8.6240000000       16.3600000000        1.5540000000
  C        14.7840000000        8.5360000000        1.5550000000
  C        14.7840000000        9.9580000000        1.5540000000
  C        17.2480000000        8.5360000000        1.5550000000
  C        17.2480000000        9.9580000000        1.5540000000
  C        19.7120000000        8.5360000000        1.5550000000
  C        19.7120000000        9.9580000000        1.5540000000
  C        22.1760000000        8.5360000000        1.5550000000
  C        22.1760000000        9.9580000000        1.5540000000
  C        13.5520000000       10.6690000000        1.5550000000
  C        13.5520000000       12.0920000000        1.5540000000
  C        16.0160000000       10.6690000000        1.5550000000
  C        16.0160000000       12.0920000000        1.5540000000
  C        18.4800000000       10.6700000000        1.5550000000
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  C        20.9440000000       10.6690000000        1.5550000000
  C        20.9440000000       12.0920000000        1.5540000000
  C        12.3200000000       12.8030000000        1.5550000000
  C        12.3200000000       14.2260000000        1.5540000000
  C        14.7840000000       12.8030000000        1.5550000000
  C        14.7840000000       14.2260000000        1.5540000000
  C        17.2480000000       12.8030000000        1.5550000000
  C        17.2480000000       14.2260000000        1.5540000000
  C        19.7120000000       12.8030000000        1.5550000000
  C        19.7120000000       14.2260000000        1.5540000000
  C        11.0880000000       14.9370000000        1.5550000000
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  C        13.5520000000       14.9370000000        1.5550000000
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  C        16.0160000000       14.9370000000        1.5550000000
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  C        18.4800000000       14.9370000000        1.5550000000
  C        18.4800000000       16.3600000000        1.5540000000
  C        -9.8560000000       17.0710000000        1.5550000000
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  C        -7.3920000000       17.0710000000        1.5550000000
  C        -7.3920000000       18.4940000000        1.5540000000
  C        -4.9280000000       17.0710000000        1.5550000000
  C        -4.9280000000       18.4940000000        1.5540000000
  C        -2.4640000000       17.0710000000        1.5550000000
  C        -2.4640000000       18.4940000000        1.5540000000
  C       -11.0880000000       19.2050000000        1.5540000000
  C       -11.0880000000       20.6280000000        1.5540000000
  C        -8.6240000000       19.2050000000        1.5550000000
  C        -8.6240000000       20.6270000000        1.5540000000
  C        -6.1600000000       19.2050000000        1.5550000000
  C        -6.1600000000       20.6270000000        1.5540000000
  C        -3.6960000000       19.2050000000        1.5540000000
  C        -3.6960000000       20.6280000000        1.5540000000
  C       -12.3200000000       21.3390000000        1.5550000000
  C       -12.3200000000       22.7610000000        1.5540000000
  C        -9.8560000000       21.3390000000        1.5550000000
  C        -9.8560000000       22.7610000000        1.5540000000
  C        -7.3920000000       21.3390000000        1.5550000000
  C        -7.3920000000       22.7610000000        1.5540000000
  C        -4.9280000000       21.3390000000        1.5550000000
  C        -4.9280000000       22.7610000000        1.5540000000
  C       -13.5520000000       23.4730000000        1.5550000000
  C       -13.5520000000       24.8950000000        1.5540000000
  C       -11.0880000000       23.4730000000        1.5550000000
  C       -11.0880000000       24.8950000000        1.5540000000
  C        -8.6240000000       23.4730000000        1.5550000000
  C        -8.6240000000       24.8950000000        1.5540000000
  C        -6.1600000000       23.4730000000        1.5550000000
  C        -6.1600000000       24.8950000000        1.5540000000
  C         0.0000000000       17.0710000000        1.5550000000
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  C        -1.2320000000       19.2050000000        1.5550000000
  C        -1.2320000000       20.6270000000        1.5540000000
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  C        -2.4640000000       21.3390000000        1.5550000000
  C        -2.4640000000       22.7610000000        1.5540000000
  C         0.0000000000       21.3390000000        1.5550000000
  C        -0.0000000000       22.7610000000        1.5540000000
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  C         4.9280000000       21.3390000000        1.5550000000
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  C        -3.6960000000       23.4730000000        1.5550000000
  C        -3.6960000000       24.8950000000        1.5540000000
  C        -1.2320000000       23.4730000000        1.5550000000
  C        -1.2320000000       24.8950000000        1.5540000000
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  C        12.3200000000       17.0710000000        1.5550000000
  C        12.3200000000       18.4940000000        1.5540000000
  C        14.7840000000       17.0710000000        1.5550000000
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  C         7.3920000000       21.3390000000        1.5550000000
  C         7.3920000000       22.7610000000        1.5540000000
  C         9.8560000000       21.3390000000        1.5550000000
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  C        12.3200000000       21.3390000000        1.5550000000
  C        12.3200000000       22.7610000000        1.5540000000
  C        14.7840000000       21.3390000000        1.5550000000
  C        14.7840000000       22.7610000000        1.5540000000
  C         6.1600000000       23.4730000000        1.5550000000
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  C         8.6240000000       23.4730000000        1.5550000000
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  C        11.0880000000       23.4730000000        1.5550000000
  C        11.0880000000       24.8950000000        1.5540000000
  C        13.5520000000       23.4730000000        1.5550000000
  C        13.5520000000       24.8950000000        1.5540000000
  C        -0.0015480792       -0.0050225960        4.9963726103
  C         1.2304680535        0.7062562450        4.9973841522
  C         2.4623957742       -0.0050390926        4.9980286437
  C         3.6943904829        0.7062671255        4.9990273633
  C         4.9263086011       -0.0050298483        4.9992887712
  C         6.1582951906        0.7062918798        4.9997704680
  C         7.3902217974       -0.0049868503        4.9995143125
  C         8.6222085650        0.7063450080        4.9994434999
  C        -1.2335304114        2.1288675908        4.9965299055
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  C        13.5539156572       23.4680658201       11.8659596701
  C        14.7859711102       24.1793805375       11.8666533743
