     100
 i =       80, E =      -956.0558060962
 Al        -2.4890019463        1.4853891995        3.9216997070
 Al         2.4165913380       -1.2554985028        2.3487471953
 Al         0.0302368602        0.0062327581        1.9974881034
 Al        -2.4132971176        1.4042800246        0.2141207369
 Al         2.3886402879       -1.3630754641       -0.2415911355
 Al        -0.0267512279        0.0229676398       -2.1329108366
 Al        -2.4219642236        1.4048431599       -2.4091692958
 Al         2.3601387634       -1.3577003407       -3.3868861120
 Al         2.2424574836        1.5081228514        3.8564561775
 Al         7.2122423908       -1.2535809228        2.3471499847
 Al         4.8255404797        0.0056382591        2.0427386764
 Al         2.3876553019        1.4080148314        0.2098526636
 Al         7.1743037219       -1.3593869324       -0.2439227415
 Al         4.7611891287        0.0275061024       -2.1304955274
 Al         2.3656639099        1.4081091944       -2.4104437993
 Al         7.1463791423       -1.3627281116       -3.3951358468
 Al        -4.9413112036        5.6115858269        3.9125241341
 Al         0.0091777308        2.8946039966        2.3105493913
 Al        -2.3744502299        4.1388270476        1.9840618289
 Al        -4.7960281586        5.5569849148        0.2135112050
 Al        -0.0098304469        2.7758109996       -0.2649230778
 Al        -2.4187666420        4.1724244629       -2.1302480509
 Al        -4.8141331254        5.5529498396       -2.4077793539
 Al        -0.0338121142        2.7886655983       -3.4006565461
 Al        -0.1309691328        5.6126749035        3.8934867923
 Al         4.7954496826        2.8690502065        2.3819884684
 Al         2.4226160344        4.1537996171        1.9878710529
 Al        -0.0090248594        5.5642201125        0.2124742024
 Al         4.7806194365        2.7824946266       -0.2284075402
 Al         2.3693806058        4.1718694406       -2.1308735483
 Al        -0.0274843638        5.5532780650       -2.4096046327
 Al         4.7542779628        2.7883205765       -3.3769276289
  O        -0.7956788974       -1.2287315141        3.1949404567
  O        -0.7273263094        1.3913359654        3.2133927919
  O         1.5024970266        0.0660247766        3.1961468088
  O        -1.6318021582       -0.0633195015        1.0423397382
  O         0.7210162902        1.5196050188        1.0444455517
  O         0.9425018480       -1.3778077511        1.1069632195
  O         1.6399569694        0.1074589908       -1.1212704693
  O        -0.7578991314       -1.4529970323       -1.1200520846
  O        -0.9303291533        1.4082915403       -1.1334031255
  O         0.7747903138        1.3042971116       -3.2795130575
  O         0.6703847297       -1.3144877116       -3.2845684938
  O        -1.5482912977        0.0789849274       -3.2803190207
  O         3.9862646037       -1.2280736141        3.1983040238
  O         4.0230381391        1.4401644812        3.4238753917
  O         6.3281676406        0.0731966462        3.2020376836
  O         3.1601791672       -0.0562266116        1.0580606124
  O         5.5024926229        1.5177804108        1.1056209757
  O         5.7283067252       -1.3745447424        1.1135514522
  O         6.4096303636        0.1178134238       -1.1145809166
  O         4.0290946769       -1.4514712134       -1.1187015009
  O         3.8666225397        1.4292696308       -1.1267504536
  O         5.5641209174        1.3036904445       -3.2793121207
  O         5.4575429987       -1.3141892442       -3.2843589905
  O         3.2429285249        0.0838822448       -3.2791995980
  O        -3.1976401831        2.9218942410        3.2100655260
  O        -3.1561334580        5.5876120197        3.3683369098
  O        -0.9152921216        4.2045229360        3.1880534127
  O        -4.0291919386        4.0850031904        1.0575640375
  O        -1.6801305851        5.6618721797        1.0635665665
  O        -1.4619224694        2.7803056017        1.0614488990
  O        -0.7564165657        4.2597012456       -1.1237408168
  O        -3.1554035505        2.6930082848       -1.1171144150
  O        -3.3170027757        5.5720694890       -1.1281938076
  O        -1.6174766844        5.4506231713       -3.2794729783
  O        -1.7229571930        2.8311730525       -3.2833402135
  O        -3.9374464179        4.2299588679       -3.2785626599
  O         1.5578226575        2.9680380829        3.1937313470
  O         1.6421310906        5.5921006963        3.3572623421
  O         3.8747214039        4.2071594316        3.1864981372
  O         0.7606658252        4.0945796899        1.0448040801
  O         3.1091102264        5.6623602879        1.0572120075
  O         3.3298724725        2.7639657263        1.1105715829
  O         4.0309703094        4.2505927072       -1.1183386141
  O         1.6362453340        2.6953093584       -1.1227372364
  O         1.4715867145        5.5768683848       -1.1305171597
  O         3.1722142672        5.4480235352       -3.2790789128
  O         3.0640192668        2.8317814815       -3.2846267656
  O         0.8490807054        4.2293705451       -3.2807913512
  O        -1.8376498230        1.6550165830        5.5286613727
  O        -5.1406700765        5.4626496713        5.6110012647
  O        -0.1604328123        5.5155961525        5.6110778358
  O         1.9991665002        1.6589724387        5.6034761499
  O         3.8157592276        1.5209810443        7.3666987461
  O         4.9907221468        0.6149123219        5.6702637062
  H        -1.6934783085        2.5715408934        5.8161028481
  H        -0.3221200480        1.2089071189        4.0955194216
  H        -2.6378263156        5.2725094000        4.1410372892
  H        -5.0496195809        6.2429812398        6.1775847502
  H         2.1447821760        5.3223627136        4.1594862292
  H        -0.0425253647        6.3660155873        6.0638096205
  H         4.4452433450        1.1423380924        4.3173432098
  H         1.5185966064        2.4804353764        5.8132518560
  H         5.8802451232       -0.5563328273        8.0335569003
  H         5.7676099632        1.0349843306        8.8345799094
  H         6.8992836851        0.7691302047        7.4365577058
  H         3.0801895873        1.6049657678        6.6208155155
  C         5.9212510159        0.5321258243        7.8746984572
  C         4.8665763574        0.9092111571        6.8819492386
