    1239
 i =      113, E =     -7029.9154142467
 Fe         8.4139196380        8.5764540786       18.9563312250
  S         6.6966602586       17.4882291178       17.7754841447
  S        12.5823338981       16.2997215434       16.3423000904
  N         7.3282252174       10.4119810340       18.3247814370
  N         9.9313836808       10.1929882214       19.0123004280
  N         9.1150321276        8.2491565028       16.9299117212
  N         8.3726436465        7.5252904100       16.0326725576
  N         6.3160113717        6.8822001731       17.3728357356
  N         6.7047313110        7.3414228406       18.6053401019
  N         9.6223786938        6.9401578167       19.5895632980
  N         9.9132210024        6.6503425075       20.8981033006
  N         8.4539554299        8.3576928999       22.0883982060
  N         7.8291029266        8.9227037766       21.0081566744
  B         6.8103389457        7.5255564686       16.0357075026
  H         6.4291117628        6.8296044960       15.1259800158
  H         6.4108458550        8.6640209353       15.9467190731
  B         9.8889510688        7.7383639410       22.0152688938
  H        10.6871298150        8.6100116900       21.7583262126
  H        10.1204339472        7.2037184357       23.0710278780
  C         8.1125713535       11.5204987358       18.1943855295
  C         6.0337107658       10.5007615773       17.9986418206
  H         5.4515465977        9.5866286242       18.1025226020
  C         5.4523154613       11.6918271757       17.5286846091
  H         4.3997072497       11.7015832064       17.2516810834
  C         6.2344072602       12.8307198419       17.4151616368
  H         5.8168118455       13.7660980959       17.0458643858
  C         7.6073916893       12.7780512663       17.7639617321
  C         8.4914239920       13.9183700083       17.6410812721
  C         9.8625953868       13.7539671873       17.8129991805
  C        10.3806981959       12.4912436622       18.2969410483
  C        11.7394745672       12.3075566299       18.6568727853
  H        12.4365988742       13.1340403523       18.5301832985
  C        12.1544713414       11.0945360801       19.1843110095
  H        13.1885153456       10.9344614402       19.4837670829
  C        11.2210120878       10.0547773838       19.3416646378
  H        11.5095253767        9.0878851163       19.7509491692
  C         9.5064302293       11.3894491000       18.5121288037
  C         7.9098285210       15.2583038296       17.3805311569
  C         8.1933618848       16.0837917395       16.2434810367
  H         8.8266318028       15.7691137692       15.4170734365
  C         7.6104090978       17.3285744260       16.3065952418
  C         7.0939485258       15.8902692234       18.3125859494
  C         7.7024226259       18.4645084077       15.3315167753
  H         8.5150981867       18.2752772214       14.6177378896
  H         6.7716477418       18.5960242869       14.7580455309
  H         7.9147063597       19.4175260713       15.8379410988
  C         6.6250097015       15.3944112449       19.6521008061
  H         7.2716561588       14.5802846910       20.0078074407
  H         6.6473663978       16.1935461721       20.4064150916
  H         5.5942600107       15.0070830729       19.6155325208
  C        10.8058759421       14.8619781811       17.5178497043
  C        10.8381763131       16.1167191162       18.2090749222
  H        10.1916578258       16.3530237719       19.0502291618
  C        11.7537677857       17.0065977199       17.6973451431
  C        11.7146909631       14.8037260113       16.4691123737
  C        12.0554451196       18.4047755569       18.1528893533
  H        13.0955539736       18.5112921497       18.4963601995
  H        11.8975331131       19.1389653750       17.3483059311
  H        11.3943790007       18.6743598843       18.9878416156
  C        11.9687008161       13.6849929050       15.4998115702
  H        11.0692413267       13.0633484451       15.3817719513
  H        12.2440231402       14.0697771726       14.5091286838
  H        12.7867589412       13.0255823395       15.8330855191
  C        10.4063054878        8.1531313616       16.5247294470
  H        11.1927147105        8.6362166301       17.0902742424
  C        10.5060167731        7.3674980731       15.3728121604
  H        11.3983786307        7.1095610051       14.8164417451
  C         9.1912378906        6.9846621812       15.1013787928
  H         8.7763614788        6.3730927043       14.3121855809
  C         5.4314517094        5.8701402760       17.5288647858
  H         5.0111645932        5.3822533728       16.6578494697
  C         5.2301938640        5.6501830715       18.8931425874
  H         4.5865132801        4.9125959308       19.3542126829
  C         6.0517863362        6.5867513911       19.5265672666
  H         6.2183661044        6.7589732892       20.5828359577
  C         9.8211015528        5.7970815169       18.8835597491
  H         9.6352852967        5.7763613580       17.8166940834
  C        10.2549233631        4.7731995919       19.7290987217
  H        10.5003006558        3.7537397966       19.4617062785
  C        10.2971819106        5.3565275324       20.9971995156
  H        10.5779600014        4.9472672305       21.9594736076
  C         7.7087520914        8.5615202248       23.1998494218
  H         8.0521651935        8.1871572743       24.1560229907
  C         6.5606362824        9.2746553010       22.8508819502
  H         5.7596725890        9.5960796822       23.5036351000
  C         6.6804408483        9.4748677024       21.4718725022
  H         6.0029627708        9.9726014810       20.7895895838
  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
  C         3.6960000000       20.6280000000        1.5540000000
  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
  C         2.4640000000       21.3390000000        1.5550000000
  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
  C        17.2480000000       18.4940000000        1.5540000000
  C         8.6240000000       19.2050000000        1.5550000000
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  C        11.0880000000       19.2050000000        1.5540000000
  C        11.0880000000       20.6280000000        1.5540000000
  C        13.5520000000       19.2050000000        1.5550000000
  C        13.5520000000       20.6270000000        1.5540000000
  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         0.0032451299       -0.0052090321        4.9982255016
  C         1.2352734009        0.7060655722        4.9974881328
  C         2.4672503970       -0.0052033364        4.9972749095
  C         3.6992796616        0.7060739354        4.9956591689
  C         4.9312564641       -0.0051941327        4.9956650332
  C         6.1632753809        0.7060984026        4.9932887537
  C         7.3952581467       -0.0051562247        4.9939976945
  C         8.6272831222        0.7061308397        4.9920031776
  C        -1.2287669793        2.1286621401        4.9990838774
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  C        13.5522024947       23.4679190014       11.8675561123
  C        14.7843220732       24.1791336157       11.8709495060
