      30
 i =        1, E =     -1882.3833206168
 Fe        -0.0000028380        2.9398122920        7.1868346022
 Fe        -0.0000000687       -0.0000002687        8.8872576605
 Fe        -0.0000024238        2.9398129495       11.1817923152
 Fe         2.5459538736        1.4699044754        9.4808735093
 Fe        -0.0000000436       -0.0000002689       11.7734479813
 Fe         2.5459535590        1.4699039448       13.4797053478
 Fe        -0.0000000365        0.0000000258        2.0045246553
 Fe        -0.0000026494        2.9398125985        0.2949798608
 Fe         2.5459534096        1.4699037972        2.5898923183
 Fe        -0.0000025647        2.9398122466        4.2959081328
 Fe         2.5459537219        1.4699040339        6.5850706468
 Fe        -0.0000001792       -0.0000001565        4.8846857671
  O         1.7685361349        3.0629152711       10.3305598387
  O         1.5550712153        0.0001396578       10.3305599277
  O         3.3236998695        0.1229196048        8.0358467750
  O         0.9905574201        1.4698481981        8.0358475782
  O         3.3236033602        2.8169444982        8.0358468283
  O        -0.7776565466        1.3466612854       10.3305599497
  O         1.7687978877        0.1233951355        1.1475317622
  O         4.1006422167        1.4701219914        1.1475317022
  O         0.7778296490        1.5929221202       12.6265092502
  O        -1.5553597993        2.9396352989       12.6265092498
  O         0.7775225526        4.2868800828       12.6265091991
  O         1.7684204784        2.8161950172        1.1475316696
  O        -0.7771673643        1.5936089846        5.7397889798
  O         1.5544262976        2.9398698974        5.7397888747
  O        -1.7694282640        3.0626659085        3.4429243323
  O         3.5370605610        0.0010369526        3.4429244623
  O         0.7783187279        1.3460137082        3.4429242277
  O        -0.7772663508        4.2859585243        5.7397894107
      30
 i =        2, E =     -1865.4180105675
 Fe        -0.0000766704        2.9398530567        7.1848193760
 Fe         0.0000198881        0.0000221832        8.8899956313
 Fe        -0.0002109787        2.9398437940       11.1842625981
 Fe         2.5460576672        1.4697326182        9.4785008758
 Fe         0.0000603480        0.0000117703       11.7709985052
 Fe         2.5459783092        1.4698835220       13.4821319679
 Fe         0.0000811666       -0.0000077819        2.0069088610
 Fe        -0.0000317981        2.9399074013        0.2923637785
 Fe         2.5458946884        1.4698694007        2.5871748362
 Fe        -0.0000015196        2.9397853507        4.2982831317
 Fe         2.5460238220        1.4698710752        6.5878356418
 Fe        -0.0000060010       -0.0000138569        4.8846053053
  O         1.7676712031        3.0613739634       10.3306600643
  O         1.5569043832        0.0001530292       10.3306684852
  O         3.3247163229        0.1211335633        8.0360626114
  O         0.9884861470        1.4698382324        8.0360778422
  O         3.3246759601        2.8187304606        8.0360445065
  O        -0.7785997407        1.3482331724       10.3306583418
  O         1.7678810123        0.1217696905        1.1474318132
  O         4.1024781049        1.4701345104        1.1474163032
  O         0.7786705904        1.5909278925       12.6262948160
  O        -1.5574880826        2.9399072935       12.6262967108
  O         0.7787935288        4.2886183290       12.6263180108
  O         1.7674826258        2.8177833426        1.1474204618
  O        -0.7802656476        1.5967043606        5.7416715270
  O         1.5533073582        2.9356979247        5.7416383508
  O        -1.7673488682        3.0594958426        3.4400931166
  O         3.5332612111        0.0008317936        3.4400861774
  O         0.7800519031        1.3494186407        3.4400685811
  O        -0.7730552009        4.2870870855        5.7416690001
      30
 i =        3, E =     -1874.9908601208
 Fe        -0.0000530905        2.9395986174        7.1866336871
 Fe         0.0000740195        0.0002547236        8.8882961722
 Fe        -0.0003715228        2.9395538798       11.1828581704
 Fe         2.5462608157        1.4697156144        9.4804850962
 Fe         0.0000398937        0.0001568146       11.7730519719
 Fe         2.5459620791        1.4698720671       13.4814495342
 Fe         0.0000448740       -0.0000916359        2.0049562632
 Fe        -0.0000217663        2.9398913291        0.2932081031
 Fe         2.5459776160        1.4700211533        2.5888329852
 Fe        -0.0001376651        2.9397222216        4.2962307114
 Fe         2.5460927182        1.4699684984        6.5859274089
 Fe        -0.0000590514        0.0000449276        4.8854078428
  O         1.7682890789        3.0625607826       10.3307412021
  O         1.5555580619        0.0000985469       10.3307960506
  O         3.3240038764        0.1225044489        8.0360703738
  O         0.9899384916        1.4698040829        8.0361319261
  O         3.3238900521        2.8174058252        8.0360408232
  O        -0.7778662402        1.3471953389       10.3309694327
  O         1.7696445781        0.1218483431        1.1456548883
  O         4.1015200344        1.4716153453        1.1456668855
  O         0.7793659776        1.5925295582       12.6279544362
  O        -1.5564436153        2.9384660508       12.6279594375
  O         0.7770373062        4.2884556614       12.6280219839
  O         1.7667240797        2.8162547903        1.1457119110
  O        -0.7787805242        1.5963517915        5.7409101709
  O         1.5528599607        2.9371498148        5.7409316668
  O        -1.7683888344        3.0611152917        3.4408308987
  O         3.5352567823        0.0009130542        3.4408897924
  O         0.7791103675        1.3476719733        3.4408915565
  O        -0.7741165654        4.2859488698        5.7409458091
      30
 i =        4, E =     -1873.7446809076
 Fe         0.0000213857        2.9395846046        7.1877294108
 Fe         0.0000584360        0.0002823698        8.8872985595
 Fe        -0.0003243834        2.9395175783       11.1821431402
 Fe         2.5462582344        1.4697597854        9.4816581084
 Fe         0.0000205406        0.0001481673       11.7743725086
 Fe         2.5459622240        1.4698694728       13.4814410446
 Fe         0.0000900828       -0.0001250574        2.0037851478
 Fe        -0.0000320745        2.9398916468        0.2933017193
 Fe         2.5459851531        1.4701242406        2.5895610064
 Fe        -0.0001942339        2.9397162477        4.2949537910
 Fe         2.5460016458        1.4700144881        6.5848209972
 Fe        -0.0000313959       -0.0000645298        4.8861150219
  O         1.7686209066        3.0632762104       10.3309490606
  O         1.5547451342        0.0000408692       10.3309688968
  O         3.3235588223        0.1232765003        8.0360667011
  O         0.9908388963        1.4698153767        8.0361246376
  O         3.3234163849        2.8166225532        8.0360450421
  O        -0.7774059191        1.3465314658       10.3311687592
  O         1.7709973456        0.1214910001        1.1440222933
  O         4.1011420397        1.4729778808        1.1440233166
  O         0.7804974174        1.5936391443       12.6297689805
  O        -1.5560527217        2.9369356952       12.6297765271
  O         0.7755144697        4.2888871338       12.6298358257
  O         1.7657422393        2.8152467311        1.1440759315
  O        -0.7782372617        1.5969403309        5.7407408896
  O         1.5521210608        2.9373189341        5.7407121817
  O        -1.7687892650        3.0617502937        3.4406747385
  O         3.5360194639        0.0009219020        3.4408019068
  O         0.7787576280        1.3470082332        3.4407705814
  O        -0.7738904645        4.2851984552        5.7407505442
      30
 i =        5, E =     -1872.2483362448
 Fe         0.0000305125        2.9395818251        7.1878342049
 Fe         0.0000619574        0.0002893405        8.8871927343
 Fe        -0.0003217325        2.9395159370       11.1820972992
 Fe         2.5462552949        1.4697621844        9.4817840430
 Fe         0.0000191968        0.0001476629       11.7744748340
 Fe         2.5459598452        1.4698736035       13.4814068401
 Fe         0.0000861104       -0.0001264043        2.0036710698
 Fe        -0.0000257317        2.9398905009        0.2933168322
 Fe         2.5459753270        1.4701192874        2.5896343490
 Fe        -0.0001811912        2.9397190702        4.2948249288
 Fe         2.5459838683        1.4700102295        6.5847067910
 Fe        -0.0000237458       -0.0000695111        4.8861779567
  O         1.7685689380        3.0633783806       10.3310662058
  O         1.5546809042       -0.0000544564       10.3310833879
  O         3.3235078869        0.1233538731        8.0360595315
  O         0.9909301990        1.4698206313        8.0361123377
  O         3.3233722003        2.8165405028        8.0360393342
  O        -0.7772906411        1.3465236556       10.3312855781
  O         1.7711232523        0.1214235645        1.1439001763
  O         4.1011375133        1.4731202467        1.1439008094
  O         0.7804729692        1.5937131563       12.6298356760
  O        -1.5559759157        2.9369199204       12.6298429262
  O         0.7754626917        4.2888289630       12.6299024553
  O         1.7656211333        2.8151710459        1.1439533567
  O        -0.7781844987        1.5970082143        5.7407281063
  O         1.5520381221        2.9373287633        5.7406937342
  O        -1.7688277080        3.0618132250        3.4406624635
  O         3.5360886919        0.0009205878        3.4407873896
  O         0.7787257179        1.3469484758        3.4407530170
  O        -0.7738593739        4.2851252466        5.7407289051
      30
 i =        6, E =     -1845.7362463577
 Fe         0.0000211978        2.9395865651        7.1876620114
 Fe         0.0000711881        0.0002861243        8.8873020094
 Fe        -0.0003340174        2.9395277456       11.1821855117
 Fe         2.5462479049        1.4697432039        9.4815785930
 Fe         0.0000258656        0.0001521120       11.7743304978
 Fe         2.5459569108        1.4698662593       13.4814056214
 Fe         0.0000992992       -0.0001143577        2.0038069666
 Fe        -0.0000256617        2.9398907369        0.2931772253
 Fe         2.5459532719        1.4701260152        2.5896045670
 Fe        -0.0001822406        2.9396959198        4.2950471356
 Fe         2.5459874373        1.4700068901        6.5848774772
 Fe        -0.0000103457       -0.0000600620        4.8861427492
  O         1.7685540508        3.0632743978       10.3309799210
  O         1.5547855472       -0.0000123364       10.3310216903
  O         3.3235569921        0.1232374231        8.0360371174
  O         0.9908052857        1.4698318944        8.0360929809
  O         3.3234500953        2.8166457656        8.0360203490
  O        -0.7773731179        1.3465911659       10.3312036711
  O         1.7710679963        0.1214079276        1.1439171944
  O         4.1011839462        1.4730842207        1.1439156824
  O         0.7805083785        1.5936255155       12.6297903919
  O        -1.5560666745        2.9369343554       12.6297873622
  O         0.7755185667        4.2889034242       12.6298587935
  O         1.7656285233        2.8152234564        1.1439678658
  O        -0.7782731938        1.5969280448        5.7407885271
  O         1.5521526397        2.9372899205        5.7407568114
  O        -1.7687722325        3.0617435997        3.4407464385
  O         3.5360036460        0.0009096076        3.4408816469
  O         0.7787569567        1.3470291098        3.4407911152
  O        -0.7738864173        4.2852430771        5.7407793446
      30
 i =        7, E =     -1883.9363555252
 Fe         0.0000188508        2.9395925057        7.1875892421
 Fe         0.0000728193        0.0002826880        8.8873934620
 Fe        -0.0003348650        2.9395375036       11.1822605293
 Fe         2.5462389148        1.4697347158        9.4814736987
 Fe         0.0000296356        0.0001538039       11.7742305680
 Fe         2.5459526450        1.4698628526       13.4814232991
 Fe         0.0001041970       -0.0001097093        2.0038655253
 Fe        -0.0000244096        2.9398908618        0.2930712803
 Fe         2.5459440567        1.4701291831        2.5895889756
 Fe        -0.0001832295        2.9396871653        4.2951406160
 Fe         2.5459885281        1.4700062830        6.5849413377
 Fe        -0.0000042574       -0.0000564842        4.8861171469
  O         1.7685317398        3.0632088214       10.3309500726
  O         1.5548566243        0.0000023478       10.3310010821
  O         3.3236037929        0.1231466916        8.0360722403
  O         0.9907070567        1.4698342108        8.0361358679
  O         3.3235035411        2.8167321734        8.0360628511
  O        -0.7774169332        1.3466412593       10.3311807159
  O         1.7710933417        0.1213709509        1.1438680994
  O         4.1012057919        1.4731256182        1.1438648260
  O         0.7805377351        1.5935656110       12.6297709063
  O        -1.5561315187        2.9369412807       12.6297603830
  O         0.7755547778        4.2889569998       12.6298379593
  O         1.7655809771        2.8152187824        1.1439177829
  O        -0.7782813791        1.5968760573        5.7408313952
  O         1.5522020066        2.9373076234        5.7408016388
  O        -1.7687696870        3.0617111493        3.4407745876
  O         3.5359756279        0.0009247045        3.4409124937
  O         0.7787837492        1.3470465760        3.4408015456
  O        -0.7739283310        4.2852754942        5.7408171365
      30
 i =        8, E =     -1901.7184217196
 Fe         0.0000201198        2.9395909852        7.1875446052
 Fe         0.0000734054        0.0002833577        8.8874088058
 Fe        -0.0003333314        2.9395382466       11.1822568693
 Fe         2.5462369213        1.4697358406        9.4814193075
 Fe         0.0000303942        0.0001524200       11.7742082631
 Fe         2.5459466694        1.4698628504       13.4814588011
 Fe         0.0001121577       -0.0001169414        2.0039138238
 Fe        -0.0000197496        2.9398990848        0.2930797541
 Fe         2.5459361138        1.4701341352        2.5895833137
 Fe        -0.0001845938        2.9396844877        4.2951894347
 Fe         2.5459863440        1.4700069749        6.5849724687
 Fe        -0.0000017520       -0.0000576369        4.8860801239
  O         1.7685320999        3.0631937410       10.3309172139
  O         1.5548694534        0.0000099920       10.3309652206
  O         3.3236136165        0.1231185925        8.0360578295
  O         0.9906776824        1.4698398280        8.0361246723
  O         3.3235227351        2.8167547035        8.0360482192
  O        -0.7774299247        1.3466484037       10.3311437853
  O         1.7710801668        0.1213576894        1.1438789063
  O         4.1012224886        1.4731208128        1.1438958403
  O         0.7805458606        1.5935555266       12.6297778973
  O        -1.5561442810        2.9369419452       12.6297660970
  O         0.7755594111        4.2889665050       12.6298442508
  O         1.7655764907        2.8152362739        1.1439298118
  O        -0.7782967544        1.5968524198        5.7408334219
  O         1.5522310737        2.9373057294        5.7408037540
  O        -1.7687513739        3.0616923254        3.4407863257
  O         3.5359512971        0.0009160794        3.4409377202
  O         0.7787920550        1.3470716046        3.4408127249
  O        -0.7739429969        4.2853017440        5.7408180018
      30
 i =        9, E =     -1895.6621722169
 Fe         0.0000207916        2.9395902168        7.1875227058
 Fe         0.0000748464        0.0002859944        8.8874254063
 Fe        -0.0003368384        2.9395383538       11.1822813207
 Fe         2.5462378957        1.4697321705        9.4814014584
 Fe         0.0000319288        0.0001535325       11.7741976928
 Fe         2.5459437834        1.4698626016       13.4814958589
 Fe         0.0001161149       -0.0001205201        2.0039474751
 Fe        -0.0000174525        2.9399031172        0.2930646284
 Fe         2.5459321499        1.4701366314        2.5895582862
 Fe        -0.0001853932        2.9396832081        4.2952049693
 Fe         2.5459852962        1.4700071550        6.5849879739
 Fe        -0.0000002640       -0.0000581513        4.8860355393
  O         1.7685250902        3.0631793353       10.3309230410
  O         1.5548863853        0.0000112928       10.3309564780
  O         3.3236176872        0.1231044821        8.0360560675
  O         0.9906628410        1.4698428839        8.0361247621
  O         3.3235333137        2.8167655974        8.0360461800
  O        -0.7774397334        1.3466622241       10.3311345249
  O         1.7710705534        0.1213378765        1.1438804143
  O         4.1012437880        1.4731224067        1.1439073911
  O         0.7805574745        1.5935433605       12.6297867864
  O        -1.5561603754        2.9369390761       12.6297744464
  O         0.7755637622        4.2889815821       12.6298531501
  O         1.7655643402        2.8152542505        1.1439320058
  O        -0.7782995202        1.5968364520        5.7408192360
  O         1.5522466339        2.9373111157        5.7407894734
  O        -1.7687404960        3.0616731864        3.4407874280
  O         3.5359298807        0.0009151474        3.4409455418
  O         0.7788037525        1.3470904487        3.4408134434
  O        -0.7739564371        4.2853126936        5.7408035785
      30
 i =       10, E =     -1785.8674341073
 Fe         0.0000207938        2.9395902065        7.1875030735
 Fe         0.0000748365        0.0002860089        8.8874194320
 Fe        -0.0003365346        2.9395384552       11.1822917624
 Fe         2.5462378791        1.4697321197        9.4813828003
 Fe         0.0000314283        0.0001538322       11.7742014451
 Fe         2.5459437575        1.4698621077       13.4815260843
 Fe         0.0001159005       -0.0001207019        2.0039707240
 Fe        -0.0000173255        2.9399032360        0.2930506979
 Fe         2.5459326968        1.4701366625        2.5895441982
 Fe        -0.0001856169        2.9396836568        4.2952149569
 Fe         2.5459853068        1.4700071563        6.5849780901
 Fe        -0.0000004074       -0.0000583791        4.8860104227
  O         1.7685237339        3.0631745445       10.3309179205
  O         1.5548912887        0.0000126566       10.3309514220
  O         3.3236237194        0.1230867547        8.0360657088
  O         0.9906444500        1.4698465144        8.0361344162
  O         3.3235456768        2.8167796779        8.0360557948
  O        -0.7774433063        1.3466657413       10.3311294997
  O         1.7710644456        0.1213270452        1.1438827097
  O         4.1012561957        1.4731224469        1.1439096289
  O         0.7805632411        1.5935415785       12.6298053440
  O        -1.5561646792        2.9369348982       12.6297938109
  O         0.7755624953        4.2889875240       12.6298711134
  O         1.7655580157        2.8152649911        1.1439344058
  O        -0.7782727027        1.5968292896        5.7408051853
  O         1.5522394463        2.9373379495        5.7407753974
  O        -1.7687343377        3.0616617165        3.4407858966
  O         3.5359169138        0.0009155763        3.4409439378
  O         0.7788105337        1.3471014279        3.4408118801
  O        -0.7739760458        4.2852930279        5.7407895042
      30
 i =       11, E =     -1875.3366096313
 Fe         0.0000211841        2.9395909213        7.1875109599
 Fe         0.0000748652        0.0002860192        8.8874235791
 Fe        -0.0003366134        2.9395384216       11.1822879098
 Fe         2.5462378579        1.4697321683        9.4813893560
 Fe         0.0000315337        0.0001537258       11.7741985684
 Fe         2.5459451230        1.4698623321       13.4815110194
 Fe         0.0001157000       -0.0001186539        2.0039629024
 Fe        -0.0000188902        2.9399009694        0.2930611223
 Fe         2.5459323782        1.4701384364        2.5895566318
 Fe        -0.0001867123        2.9396820158        4.2952103205
 Fe         2.5459840174        1.4700071184        6.5849726591
 Fe         0.0000013118       -0.0000593129        4.8860220132
  O         1.7685240189        3.0631758265       10.3309193915
  O         1.5548900199        0.0000122234       10.3309529103
  O         3.3236284455        0.1230979722        8.0360727679
  O         0.9906519450        1.4698364414        8.0361421296
  O         3.3235332507        2.8167782691        8.0360633834
  O        -0.7774423289        1.3466648635       10.3311309835
  O         1.7710679480        0.1213343740        1.1438823993
  O         4.1012488348        1.4731223628        1.1439111730
  O         0.7805500030        1.5935383799       12.6297863176
  O        -1.5561609479        2.9369478412       12.6297747682
  O         0.7755718210        4.2889778187       12.6298522589
  O         1.7655625310        2.8152581161        1.1439339654
  O        -0.7782773037        1.5968340854        5.7408074459
  O         1.5522381770        2.9373312884        5.7407775366
  O        -1.7687367312        3.0616683157        3.4407899441
  O         3.5359245595        0.0009145544        3.4409455185
  O         0.7788058736        1.3470958481        3.4408159339
  O        -0.7739700728        4.2852949784        5.7407913927
      30
 i =       12, E =     -1882.4479972595
 Fe         0.0000213593        2.9395912409        7.1875144601
 Fe         0.0000745955        0.0002859689        8.8874209872
 Fe        -0.0003364882        2.9395384084       11.1822849881
 Fe         2.5462379035        1.4697321665        9.4813934858
 Fe         0.0000315666        0.0001537122       11.7741979817
 Fe         2.5459450990        1.4698623413       13.4815060595
 Fe         0.0001158468       -0.0001185845        2.0039591603
 Fe        -0.0000189097        2.9399008279        0.2930652721
 Fe         2.5459321387        1.4701387607        2.5895609448
 Fe        -0.0001868411        2.9396817281        4.2952068264
 Fe         2.5459838535        1.4700070896        6.5849686466
 Fe         0.0000015333       -0.0000595019        4.8860260669
  O         1.7685266933        3.0631801777       10.3309233314
  O         1.5548848418        0.0000124025       10.3309568731
  O         3.3236278308        0.1231015374        8.0360734021
  O         0.9906554608        1.4698351595        8.0361429255
  O         3.3235303693        2.8167758982        8.0360641678
  O        -0.7774399104        1.3466602745       10.3311349158
  O         1.7710691178        0.1213373068        1.1438827547
  O         4.1012457678        1.4731220163        1.1439117025
  O         0.7805445569        1.5935342661       12.6297817161
  O        -1.5561618279        2.9369547217       12.6297700655
  O         0.7755781577        4.2889751141       12.6298476305
  O         1.7655644295        2.8152555845        1.1439342779
  O        -0.7782766117        1.5968364144        5.7408072526
  O         1.5522358930        2.9373307049        5.7407772761
  O        -1.7687380483        3.0616710872        3.4407905614
  O         3.5359276866        0.0009143066        3.4409458358
  O         0.7788041746        1.3470933353        3.4408165323
  O        -0.7739684400        4.2852932548        5.7407911611
      30
 i =       13, E =     -1879.1199286038
 Fe         0.0000213872        2.9395912379        7.1875117039
 Fe         0.0000745853        0.0002859821        8.8874213129
 Fe        -0.0003363894        2.9395384200       11.1822893527
 Fe         2.5462389417        1.4697317374        9.4813927757
 Fe         0.0000315614        0.0001537257       11.7741974168
 Fe         2.5459451063        1.4698623322       13.4815092533
 Fe         0.0001150939       -0.0001183222        2.0039596298
 Fe        -0.0000189446        2.9399007853        0.2930630566
 Fe         2.5459327993        1.4701381353        2.5895577105
 Fe        -0.0001863930        2.9396823846        4.2952085638
 Fe         2.5459838721        1.4700070552        6.5849685416
 Fe         0.0000010883       -0.0000595224        4.8860247569
  O         1.7685236630        3.0631773961       10.3309240680
  O         1.5548883696        0.0000116703       10.3309578265
  O         3.3236262520        0.1231007064        8.0360725068
  O         0.9906561246        1.4698371198        8.0361426914
  O         3.3235320253        2.8167748130        8.0360633477
  O        -0.7774422796        1.3466641508       10.3311356775
  O         1.7710695800        0.1213352239        1.1438800232
  O         4.1012474868        1.4731229720        1.1439101518
  O         0.7805485482        1.5935381203       12.6297847894
  O        -1.5561605093        2.9369492992       12.6297731729
  O         0.7755728336        4.2889766951       12.6298507021
  O         1.7655625006        2.8152564818        1.1439318812
  O        -0.7782772424        1.5968353381        5.7408071659
  O         1.5522371111        2.9373307151        5.7407771481
  O        -1.7687375161        3.0616698014        3.4407897026
  O         3.5359262816        0.0009144835        3.4409455371
  O         0.7788048757        1.3470944580        3.4408156988
  O        -0.7739690140        4.2852943248        5.7407910966
      30
 i =       14, E =     -1889.0737922545
 Fe         0.0000213893        2.9395912356        7.1875114004
 Fe         0.0000745849        0.0002859832        8.8874213671
 Fe        -0.0003364123        2.9395384453       11.1822900769
 Fe         2.5462390007        1.4697317117        9.4813928325
 Fe         0.0000315312        0.0001536676       11.7741970818
 Fe         2.5459452260        1.4698623899       13.4815099304
 Fe         0.0001148939       -0.0001183382        2.0039600762
 Fe        -0.0000189385        2.9399006886        0.2930625947
 Fe         2.5459329907        1.4701381641        2.5895571454
 Fe        -0.0001864199        2.9396825050        4.2952090515
 Fe         2.5459838809        1.4700070638        6.5849687896
 Fe         0.0000010296       -0.0000595781        4.8860242164
  O         1.7685229207        3.0631773905       10.3309248091
  O         1.5548887320        0.0000110457       10.3309585858
  O         3.3236260289        0.1231009404        8.0360719912
  O         0.9906564748        1.4698372072        8.0361422160
  O         3.3235319446        2.8167744942        8.0360628344
  O        -0.7774419973        1.3466648013       10.3311364270
  O         1.7710694520        0.1213348427        1.1438799261
  O         4.1012479090        1.4731229980        1.1439100940
  O         0.7805489359        1.5935381218       12.6297850521
  O        -1.5561607344        2.9369489360       12.6297734289
  O         0.7755726495        4.2889770629       12.6298509477
  O         1.7655622609        2.8152568378        1.1439317914
  O        -0.7782776805        1.5968347448        5.7408067027
  O         1.5522378438        2.9373306466        5.7407766738
  O        -1.7687373790        3.0616693875        3.4407895679
  O         3.5359258746        0.0009145648        3.4409454417
  O         0.7788051154        1.3470947690        3.4408155824
  O        -0.7739693084        4.2852949912        5.7407906265
      30
 i =       15, E =     -1863.7622690425
 Fe         0.0000214001        2.9395912258        7.1875105673
 Fe         0.0000745853        0.0002859909        8.8874215935
 Fe        -0.0003365589        2.9395385416       11.1822943350
 Fe         2.5462391811        1.4697316272        9.4813932006
 Fe         0.0000314690        0.0001534363       11.7741965522
 Fe         2.5459456365        1.4698626773       13.4815147183
 Fe         0.0001145187       -0.0001183320        2.0039632806
 Fe        -0.0000189613        2.9399005298        0.2930596889
 Fe         2.5459330630        1.4701382352        2.5895530569
 Fe        -0.0001862958        2.9396824806        4.2952116696
 Fe         2.5459838875        1.4700070850        6.5849690759
 Fe         0.0000009753       -0.0000595335        4.8860200672
  O         1.7685164972        3.0631768799       10.3309284463
  O         1.5548923503        0.0000057810       10.3309622895
  O         3.3236253205        0.1231014487        8.0360704338
  O         0.9906573798        1.4698376013        8.0361407810
  O         3.3235318923        2.8167736002        8.0360612836
  O        -0.7774394774        1.3466706414       10.3311400976
  O         1.7710683908        0.1213322308        1.1438795463
  O         4.1012507643        1.4731232599        1.1439098202
  O         0.7805528189        1.5935409055       12.6297878428
  O        -1.5561603401        2.9369439989       12.6297761747
  O         0.7755683055        4.2889791178       12.6298536732
  O         1.7655605854        2.8152591741        1.1439314202
  O        -0.7782767511        1.5968312236        5.7408020333
  O         1.5522404228        2.9373332579        5.7407720020
  O        -1.7687363341        3.0616668030        3.4407884115
  O         3.5359231519        0.0009149167        3.4409443977
  O         0.7788067446        1.3470969968        3.4408148350
  O        -0.7739728229        4.2852959193        5.7407859667
      30
 i =       16, E =     -1896.6412099742
 Fe         0.0000219146        2.9395901194        7.1874995778
 Fe         0.0000757881        0.0002873808        8.8874221514
 Fe        -0.0003371354        2.9395391369       11.1823063366
 Fe         2.5462384421        1.4697308979        9.4813894175
 Fe         0.0000316935        0.0001530637       11.7741977650
 Fe         2.5459463361        1.4698631114       13.4815243483
 Fe         0.0001137485       -0.0001183225        2.0039681278
 Fe        -0.0000190539        2.9399002664        0.2930519646
 Fe         2.5459332158        1.4701382249        2.5895421299
 Fe        -0.0001863340        2.9396824530        4.2952234687
 Fe         2.5459835224        1.4700067203        6.5849681511
 Fe         0.0000012546       -0.0000588277        4.8860035208
  O         1.7685016054        3.0631722741       10.3309327041
  O         1.5549034853       -0.0000046489       10.3309666631
  O         3.3236239640        0.1230993733        8.0360616274
  O         0.9906560738        1.4698395518        8.0361352630
  O         3.3235344744        2.8167735689        8.0360524680
  O        -0.7774361525        1.3466858908       10.3311445630
  O         1.7710747657        0.1213221154        1.1438798736
  O         4.1012565045        1.4731335320        1.1439105970
  O         0.7805616740        1.5935505959       12.6297975078
  O        -1.5561564324        2.9369311489       12.6297858714
  O         0.7755554677        4.2889820595       12.6298633179
  O         1.7655487971        2.8152590405        1.1439321268
  O        -0.7782778003        1.5968199135        5.7407924007
  O         1.5522505463        2.9373378898        5.7407617547
  O        -1.7687291551        3.0616514027        3.4407945476
  O         3.5359063067        0.0009164011        3.4409507229
  O         0.7788163337        1.3471108523        3.4408218165
  O        -0.7739820520        4.2853025350        5.7407764768
      30
 i =       17, E =     -1886.9602702554
 Fe         0.0000281781        2.9395897691        7.1874909035
 Fe         0.0000744153        0.0002931596        8.8874457081
 Fe        -0.0003368401        2.9395399745       11.1823322471
 Fe         2.5462361480        1.4697278829        9.4813781597
 Fe         0.0000312559        0.0001540110       11.7741796436
 Fe         2.5459455677        1.4698616104       13.4815476087
 Fe         0.0001141235       -0.0001181623        2.0039875476
 Fe        -0.0000189274        2.9399009862        0.2930281073
 Fe         2.5459333528        1.4701380697        2.5895177705
 Fe        -0.0001865641        2.9396827538        4.2952314094
 Fe         2.5459814471        1.4700036767        6.5849846669
 Fe         0.0000014996       -0.0000581733        4.8859680640
  O         1.7684820351        3.0631581548       10.3309387280
  O         1.5549253453       -0.0000136193       10.3309720152
  O         3.3236304665        0.1230892740        8.0360589215
  O         0.9906439115        1.4698388545        8.0361351619
  O         3.3235390710        2.8167833850        8.0360585558
  O        -0.7774385927        1.3467093219       10.3311507585
  O         1.7710750239        0.1213032449        1.1438779370
  O         4.1012725129        1.4731427286        1.1439088750
  O         0.7805753992        1.5935465778       12.6298041773
  O        -1.5561657156        2.9369214850       12.6297917030
  O         0.7755519824        4.2889957938       12.6298699648
  O         1.7655323804        2.8152680530        1.1439300450
  O        -0.7782823480        1.5968034259        5.7407821898
  O         1.5522660256        2.9373415309        5.7407514945
  O        -1.7687203184        3.0616281981        3.4407948904
  O         3.5358818418        0.0009204081        3.4409509391
  O         0.7788320139        1.3471299054        3.4408221074
  O        -0.7739928916        4.2853154405        5.7407669609
      30
 i =       18, E =     -1883.2572959436
 Fe         0.0000298725        2.9395896074        7.1874828998
 Fe         0.0000740044        0.0002948083        8.8874565409
 Fe        -0.0003367878        2.9395400229       11.1823409835
 Fe         2.5462355810        1.4697271762        9.4813712943
 Fe         0.0000311993        0.0001541839       11.7741834580
 Fe         2.5459455279        1.4698616241       13.4815547315
 Fe         0.0001140368       -0.0001173120        2.0039971011
 Fe        -0.0000190688        2.9399006993        0.2930169740
 Fe         2.5459325202        1.4701374429        2.5895119465
 Fe        -0.0001859117        2.9396821788        4.2952400935
 Fe         2.5459809787        1.4700027179        6.5849921566
 Fe         0.0000016143       -0.0000573142        4.8859591071
  O         1.7684740810        3.0631487345       10.3309365537
  O         1.5549373589       -0.0000155688       10.3309697170
  O         3.3236340472        0.1230836701        8.0360587815
  O         0.9906371534        1.4698385035        8.0361354761
  O         3.3235418835        2.8167889928        8.0360600944
  O        -0.7774427266        1.3467207677       10.3311486246
  O         1.7710740557        0.1212975366        1.1438762578
  O         4.1012781281        1.4731447215        1.1439072308
  O         0.7805816055        1.5935460672       12.6298021682
  O        -1.5561690467        2.9369162692       12.6297898004
  O         0.7755494705        4.2890014539       12.6298675473
  O         1.7655277136        2.8152716226        1.1439282155
  O        -0.7782852877        1.5967961313        5.7407801604
  O         1.5522734561        2.9373423384        5.7407497042
  O        -1.7687163512        3.0616216070        3.4407978930
  O         3.5358740834        0.0009204548        3.4409531146
  O         0.7788360257        1.3471366851        3.4408234160
  O        -0.7739974174        4.2853218984        5.7407652190
      30
 i =       19, E =     -1898.6933714111
 Fe         0.0000301724        2.9395896000        7.1874816252
 Fe         0.0000739007        0.0002950312        8.8874617720
 Fe        -0.0003366645        2.9395399890       11.1823451154
 Fe         2.5462353952        1.4697271670        9.4813675669
 Fe         0.0000313014        0.0001541512       11.7741809935
 Fe         2.5459453902        1.4698619560       13.4815569366
 Fe         0.0001136499       -0.0001177380        2.0039990521
 Fe        -0.0000186989        2.9399003993        0.2930114919
 Fe         2.5459327044        1.4701377714        2.5895087052
 Fe        -0.0001860899        2.9396823411        4.2952426639
 Fe         2.5459809205        1.4700025573        6.5849976874
 Fe         0.0000016248       -0.0000573778        4.8859568593
  O         1.7684715904        3.0631452209       10.3309362024
  O         1.5549415818       -0.0000159370       10.3309693753
  O         3.3236359007        0.1230813710        8.0360593785
  O         0.9906342413        1.4698380412        8.0361361943
  O         3.3235428901        2.8167916776        8.0360610126
  O        -0.7774444762        1.3467246681       10.3311483327
  O         1.7710737764        0.1212951697        1.1438739308
  O         4.1012803342        1.4731457310        1.1439052246
  O         0.7805835299        1.5935443091       12.6298014451
  O        -1.5561715501        2.9369154849       12.6297890380
  O         0.7755500933        4.2890039387       12.6298664379
  O         1.7655257626        2.8152731175        1.1439269707
  O        -0.7782868916        1.5967942647        5.7407816557
  O         1.5522758416        2.9373419127        5.7407512122
  O        -1.7687152281        3.0616193665        3.4407978699
  O         3.5358715660        0.0009204914        3.4409528815
  O         0.7788374499        1.3471388492        3.4408228820
  O        -0.7739982187        4.2853241963        5.7407667481
      30
 i =       20, E =     -1894.2933377394
 Fe         0.0000301683        2.9395896028        7.1874801008
 Fe         0.0000739088        0.0002950379        8.8874632579
 Fe        -0.0003366681        2.9395399867       11.1823466658
 Fe         2.5462353955        1.4697271591        9.4813660663
 Fe         0.0000313006        0.0001541769       11.7741796281
 Fe         2.5459453755        1.4698619078       13.4815584081
 Fe         0.0001136592       -0.0001177459        2.0040006628
 Fe        -0.0000191616        2.9399007220        0.2930110759
 Fe         2.5459327031        1.4701377757        2.5895072399
 Fe        -0.0001860914        2.9396823431        4.2952442066
 Fe         2.5459809099        1.4700025446        6.5849991198
 Fe         0.0000016437       -0.0000573783        4.8859553563
  O         1.7684709663        3.0631441909       10.3309362081
  O         1.5549427894       -0.0000159648       10.3309693801
  O         3.3236365087        0.1230803025        8.0360593478
  O         0.9906330074        1.4698380445        8.0361361694
  O         3.3235435156        2.8167927389        8.0360609955
  O        -0.7774450563        1.3467257350       10.3311483444
  O         1.7710733592        0.1212945431        1.1438737271
  O         4.1012813310        1.4731453802        1.1439050066
  O         0.7805842791        1.5935430992       12.6298013966
  O        -1.5561734964        2.9369152277       12.6297884332
  O         0.7755504924        4.2890053610       12.6298663304
  O         1.7655264471        2.8152738425        1.1439268855
  O        -0.7782875415        1.5967932772        5.7407816928
  O         1.5522770234        2.9373418431        5.7407512507
  O        -1.7687146811        3.0616182999        3.4407978519
  O         3.5358703644        0.0009205400        3.4409528430
  O         0.7788381008        1.3471398711        3.4408228211
  O        -0.7739987530        4.2853252565        5.7407667890
      30
 i =       21, E =     -1876.7409803421
 Fe         0.0000301663        2.9395896036        7.1874797354
 Fe         0.0000739118        0.0002950400        8.8874638625
 Fe        -0.0003366381        2.9395399794       11.1823476940
 Fe         2.5462353972        1.4697271573        9.4813651878
 Fe         0.0000312712        0.0001542127       11.7741786585
 Fe         2.5459453499        1.4698618476       13.4815592874
 Fe         0.0001136123       -0.0001177421        2.0040014305
 Fe        -0.0000192659        2.9399007905        0.2930104242
 Fe         2.5459326840        1.4701378210        2.5895061917
 Fe        -0.0001860910        2.9396823063        4.2952449572
 Fe         2.5459809053        1.4700025409        6.5849996856
 Fe         0.0000016706       -0.0000573649        4.8859546979
  O         1.7684704364        3.0631431835       10.3309367407
  O         1.5549439273       -0.0000159050       10.3309699025
  O         3.3236365445        0.1230801352        8.0360597567
  O         0.9906328425        1.4698380960        8.0361365801
  O         3.3235436448        2.8167928525        8.0360614100
  O        -0.7774456690        1.3467266959       10.3311488789
  O         1.7710731148        0.1212940612        1.1438734834
  O         4.1012819896        1.4731453004        1.1439048317
  O         0.7805847237        1.5935423399       12.6298013545
  O        -1.5561745887        2.9369151620       12.6297881110
  O         0.7755508274        4.2890061986       12.6298662676
  O         1.7655265192        2.8152743275        1.1439267596
  O        -0.7782877452        1.5967930480        5.7407814485
  O         1.5522773280        2.9373417830        5.7407510102
  O        -1.7687142628        3.0616175198        3.4407974738
  O         3.5358694892        0.0009205497        3.4409524398
  O         0.7788385588        1.3471406329        3.4408224538
  O        -0.7739988541        4.2853255477        5.7407665459
      30
 i =       22, E =     -1898.8831964010
 Fe         0.0000301381        2.9395897356        7.1874805948
 Fe         0.0000748365        0.0002944367        8.8874649780
 Fe        -0.0003364512        2.9395398349       11.1823508043
 Fe         2.5462355150        1.4697273026        9.4813612826
 Fe         0.0000311055        0.0001543863       11.7741752505
 Fe         2.5459452154        1.4698615625       13.4815629665
 Fe         0.0001136836       -0.0001177304        2.0040043451
 Fe        -0.0000194757        2.9399010124        0.2930078829
 Fe         2.5459327913        1.4701378099        2.5895025351
 Fe        -0.0001861819        2.9396823879        4.2952491660
 Fe         2.5459809509        1.4700025217        6.5850025547
 Fe         0.0000016726       -0.0000574063        4.8859523130
  O         1.7684692033        3.0631399360       10.3309372191
  O         1.5549480879       -0.0000154725       10.3309709987
  O         3.3236362578        0.1230809145        8.0360599432
  O         0.9906324257        1.4698369207        8.0361369057
  O         3.3235421119        2.8167936463        8.0360617376
  O        -0.7774474348        1.3467296026       10.3311492640
  O         1.7710720871        0.1212918862        1.1438730259
  O         4.1012845096        1.4731453484        1.1439044964
  O         0.7805861675        1.5935400675       12.6298015674
  O        -1.5561775095        2.9369149796       12.6297879891
  O         0.7755519349        4.2890086786       12.6298664536
  O         1.7655256641        2.8152763287        1.1439264935
  O        -0.7782902040        1.5967898363        5.7407798360
  O         1.5522813301        2.9373412776        5.7407493659
  O        -1.7687127437        3.0616151043        3.4407974720
  O         3.5358666204        0.0009204453        3.4409524121
  O         0.7788398893        1.3471431062        3.4408225219
  O        -0.7740003976        4.2853292610        5.7407648857
      30
 i =       23, E =     -1900.7898101439
 Fe         0.0000301058        2.9395899161        7.1874783225
 Fe         0.0000757835        0.0002937378        8.8874673755
 Fe        -0.0003362499        2.9395396874       11.1823539302
 Fe         2.5462356907        1.4697274516        9.4813542922
 Fe         0.0000309295        0.0001545722       11.7741719705
 Fe         2.5459450917        1.4698612200       13.4815698889
 Fe         0.0001137656       -0.0001176079        2.0040105444
 Fe        -0.0000197527        2.9399012621        0.2930038868
 Fe         2.5459328355        1.4701376702        2.5894968007
 Fe        -0.0001861052        2.9396824340        4.2952564663
 Fe         2.5459810097        1.4700025620        6.5850072364
 Fe         0.0000015842       -0.0000574329        4.8859471296
  O         1.7684700756        3.0631343000       10.3309341561
  O         1.5549533132       -0.0000120222       10.3309686008
  O         3.3236366939        0.1230801331        8.0360594011
  O         0.9906302246        1.4698358429        8.0361364308
  O         3.3235415019        2.8167959344        8.0360613493
  O        -0.7774523144        1.3467318897       10.3311460978
  O         1.7710701630        0.1212881033        1.1438729947
  O         4.1012888947        1.4731453950        1.1439046140
  O         0.7805908773        1.5935385371       12.6298056135
  O        -1.5561814371        2.9369115906       12.6297916797
  O         0.7755507508        4.2890136323       12.6298704774
  O         1.7655238892        2.8152799064        1.1439267262
  O        -0.7782938577        1.5967847244        5.7407779284
  O         1.5522875788        2.9373406806        5.7407474599
  O        -1.7687101143        3.0616108507        3.4407976840
  O         3.5358615777        0.0009202927        3.4409525311
  O         0.7788422603        1.3471475028        3.4408227389
  O        -0.7740029657        4.2853349545        5.7407629333
      30
 i =       24, E =     -1858.5443397099
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       25, E =     -1879.5550899027
 Fe         0.0000308767        2.9395896108        7.1874764440
 Fe         0.0000765211        0.0002934397        8.8874728721
 Fe        -0.0003361146        2.9395396140       11.1823610701
 Fe         2.5462355949        1.4697276014        9.4813470979
 Fe         0.0000307996        0.0001546741       11.7741663104
 Fe         2.5459449716        1.4698610303       13.4815777795
 Fe         0.0001138656       -0.0001176322        2.0040129706
 Fe        -0.0000198762        2.9399014979        0.2929962269
 Fe         2.5459327446        1.4701376766        2.5894868766
 Fe        -0.0001853864        2.9396824642        4.2952625585
 Fe         2.5459801279        1.4700038025        6.5850145970
 Fe         0.0000008030       -0.0000585181        4.8859432560
  O         1.7684688844        3.0631285734       10.3309336227
  O         1.5549592313       -0.0000102758       10.3309684564
  O         3.3236388748        0.1230775849        8.0360608051
  O         0.9906261936        1.4698347530        8.0361371305
  O         3.3235419329        2.8167998762        8.0360625803
  O        -0.7774563216        1.3467358944       10.3311456524
  O         1.7710686207        0.1212829336        1.1438713419
  O         4.1012941918        1.4731465454        1.1439028533
  O         0.7805954721        1.5935348052       12.6298082881
  O        -1.5561870821        2.9369094912       12.6297941272
  O         0.7755516320        4.2890194830       12.6298731442
  O         1.7655204871        2.8152838349        1.1439251686
  O        -0.7782971820        1.5967806315        5.7407788983
  O         1.5522930320        2.9373397506        5.7407472160
  O        -1.7687082230        3.0616065079        3.4407953069
  O         3.5358568477        0.0009204562        3.4409502737
  O         0.7788450702        1.3471516145        3.4408204462
  O        -0.7740047895        4.2853399994        5.7407638895
      30
 i =       26, E =     -1795.4435609070
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       27, E =     -1838.9880819093
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       28, E =     -1856.3342271636
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       29, E =     -1826.7229792375
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       30, E =     -1879.1372973494
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       31, E =     -1865.0736320795
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       32, E =     -1843.9397833786
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       33, E =     -1869.9055956270
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       34, E =     -1840.5793881454
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       35, E =     -1871.2811403319
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       36, E =     -1771.4670189254
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       37, E =     -1679.4014791675
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       38, E =     -1786.1260066207
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       39, E =     -1712.0834590242
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       40, E =     -1814.5596794089
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       41, E =     -1816.0488279915
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       42, E =     -1870.5922564831
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       43, E =     -1771.0455310945
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       44, E =     -1874.2831983785
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       45, E =     -1775.3854991750
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       46, E =     -1801.2027469050
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       47, E =     -1889.0770385898
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       48, E =     -1728.3323819269
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       49, E =     -1746.5546363353
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       50, E =     -1827.9760758390
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       51, E =     -1809.1984805035
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       52, E =     -1851.2614786818
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       53, E =     -1902.2238008841
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       54, E =     -1844.4483938701
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       55, E =     -1771.1991204535
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       56, E =     -1812.5186068650
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       57, E =     -1859.1330004164
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       58, E =     -1790.0091668391
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       59, E =     -1898.8294536651
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       60, E =     -1725.1680891469
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       61, E =     -1811.8239217228
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       62, E =     -1894.4159489105
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       63, E =     -1809.9054649153
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       64, E =     -1849.9161364219
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       65, E =     -1798.6990952931
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       66, E =     -1796.1353698291
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       67, E =     -1857.4256450264
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       68, E =     -1887.2003953827
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       69, E =     -1820.7444416920
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       70, E =     -1832.0685848471
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       71, E =     -1788.4394083184
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       72, E =     -1751.9348788792
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       73, E =     -1873.1946480198
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       74, E =     -1843.2327701352
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       75, E =     -1764.9783937345
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       76, E =     -1822.1239999972
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       77, E =     -1700.8760567168
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       78, E =     -1812.4584868708
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       79, E =     -1830.2216050064
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       80, E =     -1700.4246196862
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       81, E =     -1785.0595435269
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       82, E =     -1871.7028664020
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       83, E =     -1881.4661987032
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       84, E =     -1830.6219865223
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       85, E =     -1880.1456819338
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       86, E =     -1752.0779107313
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       87, E =     -1891.2425137450
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       88, E =     -1779.9387423517
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       89, E =     -1881.6960916168
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       90, E =     -1887.3470699282
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       91, E =     -1883.7558902740
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       92, E =     -1877.1599008824
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       93, E =     -1854.8513856147
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       94, E =     -1808.1967490519
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       95, E =     -1805.3187688543
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       96, E =     -1866.5057778992
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       97, E =     -1829.0214151562
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       98, E =     -1850.3524319267
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =       99, E =     -1832.3953195184
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      100, E =     -1794.7722427880
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      101, E =     -1733.6527704206
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      102, E =     -1858.2330162838
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      103, E =     -1856.4029606418
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      104, E =     -1736.8429476048
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      105, E =     -1784.5160006721
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      106, E =     -1865.8814039658
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      107, E =     -1726.9691462029
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      108, E =     -1766.4020675507
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      109, E =     -1730.6179059278
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      110, E =     -1862.3180350588
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      111, E =     -1814.2995808409
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      112, E =     -1842.2568670794
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      113, E =     -1885.4177978290
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      114, E =     -1734.0875433452
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      115, E =     -1736.4420297903
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      116, E =     -1877.7401222302
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      117, E =     -1825.9686110211
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      118, E =     -1897.5922697687
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      119, E =     -1900.1740809952
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      120, E =     -1845.7265674722
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      121, E =     -1902.2237034828
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
      30
 i =      122, E =     -1899.9831496748
 Fe         0.0000308767        2.9395896107        7.1874764444
 Fe         0.0000765211        0.0002934397        8.8874728709
 Fe        -0.0003361145        2.9395396140       11.1823610689
 Fe         2.5462355949        1.4697276015        9.4813470988
 Fe         0.0000307996        0.0001546740       11.7741663114
 Fe         2.5459449716        1.4698610304       13.4815777785
 Fe         0.0001138656       -0.0001176322        2.0040129701
 Fe        -0.0000198762        2.9399014979        0.2929962282
 Fe         2.5459327446        1.4701376766        2.5894868781
 Fe        -0.0001853862        2.9396824641        4.2952625580
 Fe         2.5459801279        1.4700038024        6.5850145965
 Fe         0.0000008031       -0.0000585180        4.8859432569
  O         1.7684688847        3.0631285742       10.3309336226
  O         1.5549592304       -0.0000102759       10.3309684564
  O         3.3236388742        0.1230775858        8.0360608043
  O         0.9906261946        1.4698347531        8.0361371297
  O         3.3235419325        2.8167998753        8.0360625795
  O        -0.7774563211        1.3467358937       10.3311456524
  O         1.7710686210        0.1212829344        1.1438713423
  O         4.1012941909        1.4731465452        1.1439028536
  O         0.7805954715        1.5935348059       12.6298082879
  O        -1.5561870813        2.9369094914       12.6297941270
  O         0.7755516317        4.2890194821       12.6298731440
  O         1.7655204876        2.8152838343        1.1439251689
  O        -0.7782971824        1.5967806322        5.7407788982
  O         1.5522930318        2.9373397500        5.7407472162
  O        -1.7687082231        3.0616065086        3.4407953073
  O         3.5358568480        0.0009204556        3.4409502743
  O         0.7788450695        1.3471516146        3.4408204467
  O        -0.7740047887        4.2853399994        5.7407638894
