      60
 i =      200, E =     -1327.2819599144
  C        -5.0514849616       -5.1205894863       -1.8748942249
  C        -5.0716732009       -5.0936270422        1.8570861390
  C        -5.0460869332       -3.2157502833       -0.0100446019
  C        -4.9847340347       -1.9989251061       -5.0470944746
  C        -4.4794826700        0.0065128943       -3.0981350981
  C        -5.6218834803       -0.0087646851        3.0504786161
  C        -5.0910088914        1.9981519600       -5.0675455866
  C        -5.0756777633        3.2240364920       -0.0030882992
  C        -3.1972212035       -5.1314596144       -0.0047804528
  C        -3.0712785655        0.0369089615       -5.6460658063
  C        -1.8765351431       -5.1668738325       -5.0765849627
  C        -1.9849096381        0.0616022908        0.6296274022
  C        -0.0369344524       -5.1232517914       -3.1961324907
  C        -0.0013682487       -5.1571022432        3.1234145317
  C        -0.0401780804       -3.2553994526       -5.0441775177
  C        -0.0833627970       -2.0212720221        0.0478148386
  C        -0.5886948713       -0.0373512539       -1.9158134953
  C         0.5892375062       -0.0598389995        2.0356494422
  C         0.0168367989        2.0202235969       -0.0220757775
  C         0.0091924196        3.1653346688       -5.0295202342
  C         1.8614841368       -5.1145949130       -5.0531905781
  C         1.9586239052       -0.0281594871       -0.5374194938
  C         3.1210954087       -5.0871622905       -0.0352925026
  C         3.0425307983       -0.0748283743       -4.4130652342
 Cr        -5.0393418169       -5.1113362573       -5.0427290500
 Fe        -5.0681018227       -5.1126678353       -0.0072285081
 Fe        -5.0661330972        0.0005924475       -5.0658534781
 Cr        -5.0369758689       -0.0032733407       -0.0179748111
 Fe        -0.0086978615       -5.1509966391       -5.0661707844
 Cr        -0.0387501462       -5.1145318916       -0.0380628764
 Cr        -0.0210105392       -0.0436088433       -4.9789758849
 Fe         0.0021865327        0.0000382929        0.0748355631
  N        -5.0435067013       -5.1446203353       -3.0555358123
  N        -5.0646532430       -5.0806730087        3.0383122154
  N        -4.9900956458       -3.1786769620       -5.0231910708
  N        -5.0379026667       -2.0323702451       -0.0058563529
  N        -4.5073111856       -0.0015660765       -1.9131120296
  N        -5.5753339715       -0.0054612624        1.8661717323
  N        -5.0679679436        2.0384104202       -0.0108682171
  N        -5.0766337907        3.1785872996       -5.0719379306
  N        -3.0584435150       -5.1548214675       -5.0679244112
  N        -3.1649048916        0.0578061876        0.5543481947
  N        -2.0167271260       -5.1522680721       -0.0040583758
  N        -1.8939527486        0.0067377628       -5.5532451326
  N        -0.0718499619       -5.0814706880       -2.0169764551
  N        -0.0012885404       -5.1513916642        1.9425488419
  N        -0.0820801695       -3.1924023754        0.0057222742
  N        -0.0697216195       -2.0716362784       -4.9949087105
  N        -0.5701487391       -0.0607842070       -3.0978231852
  N         0.5558940469       -0.0826080195        3.2165452893
  N         0.0102346969        1.9817753706       -4.9949725171
  N         0.0026909886        3.1907593669       -0.0710763414
  N         1.9404336760       -5.0748402093       -0.0643202396
  N         1.8612726954       -0.0786130987       -4.4294995640
  N         3.0430295661       -5.0749364641       -5.0569547848
  N         3.1405326865       -0.0057475824       -0.5529367071
  K        -2.5528083137       -2.4733484478       -2.8271349891
  K         3.1378041089        2.3586511916       -2.5070924123
  K        -3.1023643961        2.4588788237        2.5123401466
  K         2.7741951270       -2.6243066334        2.6465386660

