     100
 i =       73, E =      -956.0370115120
 Al        -2.4484790158        1.4610699551        3.7569793878
 Al         2.4079758196       -1.2861347158        2.2607179151
 Al         0.0022159335        0.0472549761        2.0032707503
 Al        -2.4059456520        1.3941100781        0.1235395387
 Al         2.3763468408       -1.3731833248       -0.3239315661
 Al        -0.0287314873        0.0165669677       -2.2116509099
 Al        -2.4229740183        1.3994762340       -2.4930226545
 Al         2.3566828895       -1.3634151154       -3.4640724113
 Al         2.1708453576        1.4263399898        3.9004035774
 Al         7.1946579607       -1.2534986923        2.2558497555
 Al         4.8032732932       -0.0071192704        1.8926336393
 Al         2.3740679190        1.3946778290        0.1285415181
 Al         7.1732713123       -1.3768096516       -0.3280953382
 Al         4.7581655239        0.0156516346       -2.2135265087
 Al         2.3652799289        1.3990572861       -2.4913431854
 Al         7.1452695852       -1.3622091245       -3.4710541902
 Al        -4.9521342901        5.6092345716        3.8089195504
 Al        -0.0054378095        2.8400609319        2.2828820489
 Al        -2.3741668609        4.1172916506        1.8737327697
 Al        -4.7991726613        5.5627071113        0.1385420933
 Al        -0.0126626416        2.7643510949       -0.3238210623
 Al        -2.4215280973        4.1635117164       -2.2125459077
 Al        -4.8184105272        5.5454135024       -2.4873832175
 Al        -0.0340893544        2.7828130312       -3.4601538190
 Al        -0.1142810002        5.5926561566        3.7997076701
 Al         4.7969410195        2.8774191076        2.2542618813
 Al         2.4162308995        4.1206664787        1.8850381015
 Al        -0.0131577004        5.5410533968        0.1268826384
 Al         4.7723299702        2.7704935370       -0.3392779544
 Al         2.3658227394        4.1634817116       -2.2128949156
 Al        -0.0297348029        5.5453474385       -2.4905864822
 Al         4.7531959108        2.7841755829       -3.4675898468
  O        -0.8225257557       -1.2280614762        3.1244424787
  O        -0.7490951285        1.4342103615        3.2083367743
  O         1.5158397548        0.0066128235        3.1318427076
  O        -1.6402484508       -0.0661245210        0.9693126709
  O         0.7192164362        1.5130564226        0.9796047602
  O         0.9265768137       -1.3755728045        1.0360221485
  O         1.6313897561        0.0907297472       -1.2031094732
  O        -0.7599682566       -1.4585203665       -1.2005593439
  O        -0.9337628848        1.3975603237       -1.2127742979
  O         0.7758198190        1.2983221510       -3.3588685310
  O         0.6674622032       -1.3196306906       -3.3642328561
  O        -1.5471622752        0.0779225046       -3.3639524181
  O         3.9854022485       -1.2449127064        3.1243577815
  O         3.9684163199        1.4430246971        3.2105869887
  O         6.2580248447        0.0627868796        3.1153267266
  O         3.1525611724       -0.0696957859        0.9687715679
  O         5.5005948103        1.5113011139        0.9724139342
  O         5.7173692383       -1.3874887740        1.0228387974
  O         6.4185455735        0.0883333756       -1.2035060968
  O         4.0258193232       -1.4599313341       -1.1989609610
  O         3.8519373216        1.3964580353       -1.2121062405
  O         5.5619692427        1.2992015856       -3.3595860351
  O         5.4560613920       -1.3195014418       -3.3647070074
  O         3.2403286398        0.0771158619       -3.3636179730
  O        -3.2053415540        2.9187784988        3.1114972816
  O        -3.1822805909        5.5378398633        3.2822842133
  O        -0.9258173764        4.2054716262        3.1113652133
  O        -4.0324404404        4.0826807678        0.9661382061
  O        -1.6835716602        5.6549739469        0.9817515345
  O        -1.4674473012        2.7790985009        0.9650387914
  O        -0.7588150970        4.2395544318       -1.2043628067
  O        -3.1572700588        2.6865789269       -1.2052857701
  O        -3.3247091163        5.5527302776       -1.2068556970
  O        -1.6192583244        5.4459327273       -3.3585266883
  O        -1.7242269210        2.8276850478       -3.3649421294
  O        -3.9400889045        4.2257944361       -3.3625699790
  O         1.6059336503        2.9126857624        3.1225719856
  O         1.6464851628        5.5827260263        3.2705299808
  O         3.8694966310        4.1981355453        3.1032287433
  O         0.7534547067        4.0806930515        0.9864020213
  O         3.1040177864        5.6561234823        0.9775273335
  O         3.3317009264        2.7694684177        0.9769271093
  O         4.0255983329        4.2438012334       -1.2063093116
  O         1.6308445403        2.6876167485       -1.2022899689
  O         1.4594807261        5.5471533664       -1.2060477546
  O         3.1672612794        5.4470388213       -3.3588102374
  O         3.0634040749        2.8273160928       -3.3649834522
  O         0.8476436938        4.2250322647       -3.3629635248
  O        -2.6687013398        1.4492821952        5.5155169664
  O        -5.1805712549        5.5281826904        5.5304155619
  O        -0.0325342733        5.3227999536        5.5290332144
  O         0.7484446256        1.5923925679        5.2640194045
  O         3.1102548609        1.9421539931        7.2750156327
  O         3.1930319402        0.6963906267        5.4443591995
  H        -2.5514272994        2.3294245273        5.9087777258
  H        -0.0070874835        1.4470583597        4.5433685768
  H        -2.6542171515        5.1196190664        3.9949804868
  H        -5.1309881116        6.3916865069        5.9706424266
  H         2.1871114610        5.2347120093        4.0130478086
  H         0.7465908541        5.6710427578        5.9884214894
  H         4.5422664499        1.0930445515        3.9265817449
  H         0.6223565321        2.5283415801        5.5260710852
  H         4.4889674439       -0.9892589767        6.8743714135
  H         4.7305415279        0.1305863188        8.2779560966
  H         5.6165453862        0.3934465003        6.7176771991
  H         3.5687513460        2.0254030055        8.1329367781
  C         4.6638941144        0.0494562490        7.1862251975
  C         3.6045221643        0.8982425776        6.5928407431
