    1239
 i =      285, E =     -7029.9514030944
 Fe         8.3993793610        8.5652064120       17.7700795252
  S         5.4611794498       16.5382217903       16.5088770088
  S        10.9772900563       17.1189392463       17.5786482851
  N         7.4704549909        9.7964106684       16.5290179904
  N         9.7623699663        9.9833949670       17.7555138474
  N         9.3903112877        7.5970344755       16.3238458334
  N         8.8710627000        6.5304298556       15.6380137338
  N         6.6573562944        6.3126703296       16.8048484262
  N         6.9352372531        7.2131743183       17.7999599443
  N         9.3506091463        7.4341745490       19.0906509963
  N         9.5462355339        7.7487794923       20.4107629204
  N         7.8715773111        9.6225304597       20.5374969268
  N         7.4377573623        9.5399001183       19.2421482312
  B         7.3451854331        6.3379764235       15.4093377282
  H         6.9259030106        7.2508277378       14.7350929222
  H         7.1670070101        5.2682692753       14.8796559262
  B         9.2796172832        9.1571247612       21.0169144279
  H        10.1179433980        9.9520742665       20.6618790762
  H         9.2517658245        9.0502448966       22.2182219072
  C         8.0372109344       11.0478114546       16.5463701258
  C         6.3015469150        9.6565386779       15.8783348519
  H         5.8649348288        8.6622734507       15.8750107095
  C         5.6640613423       10.7375954066       15.2462500058
  H         4.7347692377       10.5551892013       14.7087458717
  C         6.2026371234       12.0158443707       15.3252373786
  H         5.7066478546       12.8660195344       14.8592437760
  C         7.4200198297       12.2090919223       16.0200912049
  C         8.0525613368       13.5039020999       16.2222784751
  C         9.3725900447       13.5529027041       16.6763888653
  C        10.0320976548       12.3505571940       17.1394855706
  C        11.3377829447       12.3235725574       17.6908859748
  H        11.9416278228       13.2288702778       17.6905264817
  C        11.8138018987       11.1427075877       18.2428226088
  H        12.8088111194       11.0911680521       18.6809011645
  C        10.9977928413        9.9996964905       18.2855368256
  H        11.3319148680        9.0811807588       18.7601272621
  C         9.3098038462       11.1328045874       17.1638438371
  C         7.2479272856       14.7367246826       16.0567659533
  C         7.6921076273       15.9395104419       15.4069718292
  H         8.6263157649       16.0115349654       14.8561263619
  C         6.8469880624       17.0104809909       15.5724440942
  C         6.0267722410       14.9148906312       16.7115543247
  C         7.0334964656       18.4366389219       15.1482873446
  H         7.9075089549       18.5201932609       14.4889643252
  H         6.1599221228       18.8307640168       14.6100257409
  H         7.2070164382       19.0900796734       16.0177639097
  C         5.2580115946       13.9861058601       17.6116321522
  H         5.9307876073       13.2667020815       18.0994687953
  H         4.7397891368       14.5476977672       18.4012760599
  H         4.4953659508       13.4073102082       17.0664582303
  C        10.1247088545       14.8292585695       16.7957268578
  C        11.1785254768       15.2006713702       15.8961029174
  H        11.4976220708       14.5841826835       15.0574950363
  C        11.7435472347       16.4243717719       16.1824106178
  C         9.9034777245       15.7718923195       17.7846286539
  C        12.8566596294       17.1347702963       15.4684401169
  H        12.5013436278       18.0381540414       14.9483031509
  H        13.6547620949       17.4444308370       16.1593922168
  H        13.3019550848       16.4691282269       14.7162215172
  C         8.8896210079       15.7483581734       18.8899686935
  H         8.5682546211       14.7154691822       19.0853785238
  H         9.2959050918       16.1593628073       19.8245282201
  H         7.9933617200       16.3311573322       18.6237462808
  C        10.7307145426        7.5744049905       16.1108134200
  H        11.3756171798        8.3176315734       16.5553320937
  C        11.0813238685        6.4911117977       15.3005432649
  H        12.0700277550        6.2123176858       14.9584939532
  C         9.8731189009        5.8528524597       15.0291827059
  H         9.6457765817        4.9785414784       14.4331585986
  C         5.7024973921        5.4498846310       17.2302767685
  H         5.3543920192        4.6656609024       16.5693466652
  C         5.3476593558        5.7807816862       18.5363292318
  H         4.6196197380        5.2906153436       19.1689241258
  C         6.1502402742        6.8791268872       18.8570385693
  H         6.2154499828        7.4303860054       19.7846222435
  C         9.7413530239        6.1443414502       18.9308751613
  H         9.6494067773        5.6583612427       17.9686919122
  C        10.2097060572        5.6287753575       20.1428011287
  H        10.5886468957        4.6332860331       20.3321356964
  C        10.0649685246        6.6733776558       21.0532833933
  H        10.2908304128        6.7371972407       22.1100272884
  C         6.9450530033       10.2702801378       21.2843707597
  H         7.1230450495       10.4297397888       22.3401715698
  C         5.8736412688       10.6237522562       20.4673063725
  H         4.9657513914       11.1401873643       20.7504032964
  C         6.2214693131       10.1418139678       19.2015935650
  H         5.6474340636       10.1675191549       18.2858194444
  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
  C         4.9280000000        9.9580000000        1.5540000000
  C         7.3920000000        8.5360000000        1.5550000000
  C         7.3920000000        9.9580000000        1.5540000000
  C         9.8560000000        8.5360000000        1.5550000000
  C         9.8560000000        9.9580000000        1.5540000000
  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
  C         8.6240000000       12.0920000000        1.5540000000
  C        11.0880000000       10.6700000000        1.5550000000
  C        11.0880000000       12.0920000000        1.5540000000
  C         2.4640000000       12.8030000000        1.5550000000
  C         2.4640000000       14.2260000000        1.5540000000
  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
  C         6.1600000000       16.3600000000        1.5540000000
  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
  C        18.4800000000       12.0920000000        1.5540000000
  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
  C        11.0880000000       16.3600000000        1.5540000000
  C        13.5520000000       14.9370000000        1.5550000000
  C        13.5520000000       16.3600000000        1.5540000000
  C        16.0160000000       14.9370000000        1.5550000000
  C        16.0160000000       16.3600000000        1.5540000000
  C        18.4800000000       14.9370000000        1.5550000000
  C        18.4800000000       16.3600000000        1.5540000000
  C        -9.8560000000       17.0710000000        1.5550000000
  C        -9.8560000000       18.4940000000        1.5540000000
  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
  C         0.0000000000       18.4940000000        1.5540000000
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  C         2.4640000000       18.4940000000        1.5540000000
  C         4.9280000000       17.0710000000        1.5550000000
  C         4.9280000000       18.4940000000        1.5540000000
  C         7.3920000000       17.0710000000        1.5550000000
  C         7.3920000000       18.4940000000        1.5540000000
  C        -1.2320000000       19.2050000000        1.5550000000
  C        -1.2320000000       20.6270000000        1.5540000000
  C         1.2320000000       19.2050000000        1.5550000000
  C         1.2320000000       20.6270000000        1.5540000000
  C         3.6960000000       19.2050000000        1.5540000000
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  C         6.1600000000       19.2050000000        1.5550000000
  C         6.1600000000       20.6270000000        1.5540000000
  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         2.4640000000       22.7610000000        1.5540000000
  C         4.9280000000       21.3390000000        1.5550000000
  C         4.9280000000       22.7610000000        1.5540000000
  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
  C         1.2320000000       23.4730000000        1.5550000000
  C         1.2320000000       24.8950000000        1.5540000000
  C         3.6960000000       23.4730000000        1.5550000000
  C         3.6960000000       24.8950000000        1.5540000000
  C         9.8560000000       17.0710000000        1.5550000000
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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
  C        14.7840000000       18.4940000000        1.5540000000
  C        17.2480000000       17.0710000000        1.5550000000
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  C         8.6240000000       19.2050000000        1.5550000000
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  C        11.0880000000       19.2050000000        1.5540000000
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  C        13.5520000000       19.2050000000        1.5550000000
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  C        16.0160000000       19.2050000000        1.5550000000
  C        16.0160000000       20.6270000000        1.5540000000
  C         7.3920000000       21.3390000000        1.5550000000
  C         7.3920000000       22.7610000000        1.5540000000
  C         9.8560000000       21.3390000000        1.5550000000
  C         9.8560000000       22.7610000000        1.5540000000
  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
  C         6.1600000000       24.8950000000        1.5540000000
  C         8.6240000000       23.4730000000        1.5550000000
  C         8.6240000000       24.8950000000        1.5540000000
  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        -0.0017193168       -0.0052079806        4.9970316519
  C         1.2303182062        0.7060818392        4.9962490497
  C         2.4623146817       -0.0051670207        4.9959972148
  C         3.6943460197        0.7061418195        4.9947587629
  C         4.9263381113       -0.0051092883        4.9943980923
  C         6.1583718125        0.7061854498        4.9927950018
  C         7.3903446587       -0.0050882123        4.9928074917
  C         8.6223757389        0.7061969212        4.9916438879
  C        -1.2337582653        2.1286416124        4.9969946576
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  C        13.5489393036       23.4699267406       11.8662669234
  C        14.7810486903       24.1812573102       11.8676634348
