     100
 i =       88, E =      -956.0356696367
 Al        -2.4533468500        1.4564499198        3.8391912270
 Al         2.4156140829       -1.2851079283        2.2751557931
 Al         0.0262714112        0.0149881246        2.0021431865
 Al        -2.4049512193        1.3921595363        0.1543966341
 Al         2.3770585443       -1.3751249306       -0.3134665437
 Al        -0.0274964020        0.0155637494       -2.2058649760
 Al        -2.4204129770        1.3978890612       -2.4782994937
 Al         2.3592892994       -1.3635917558       -3.4608341992
 Al         2.1491817030        1.4154041106        3.9918176102
 Al         7.1920123969       -1.2559992167        2.3039575680
 Al         4.8015600822       -0.0038124589        1.9187000628
 Al         2.3786422226        1.4020345955        0.1544834093
 Al         7.1737129677       -1.3803981108       -0.3011197457
 Al         4.7610600614        0.0161295220       -2.2054163333
 Al         2.3655872849        1.3990188091       -2.4791661921
 Al         7.1472924382       -1.3637931175       -3.4585194623
 Al        -4.9563294716        5.6238130156        3.8609602665
 Al         0.0234728076        2.8679600340        2.2927192367
 Al        -2.3764228502        4.1176204806        1.9301722418
 Al        -4.8015797363        5.5484771924        0.1617094699
 Al        -0.0132037313        2.7601984857       -0.3078286082
 Al        -2.4217473220        4.1615536822       -2.2056805762
 Al        -4.8162051624        5.5440079040       -2.4765286857
 Al        -0.0339018311        2.7835922092       -3.4643264993
 Al        -0.1358478687        5.5973427617        3.8491200046
 Al         4.7965738308        2.8677747159        2.3156467830
 Al         2.4261102615        4.1182747229        1.9419486020
 Al        -0.0133407361        5.5415313633        0.1510982139
 Al         4.7768292294        2.7702948617       -0.3003671792
 Al         2.3669261212        4.1624734744       -2.2055905909
 Al        -0.0281162050        5.5451183913       -2.4796022462
 Al         4.7545677562        2.7788348593       -3.4465184166
  O        -0.8328310998       -1.1952460203        3.1915146239
  O        -0.7101956050        1.4428214992        3.2784099101
  O         1.5218742028        0.0071240463        3.1331757084
  O        -1.6357199297       -0.0602767931        1.0261073208
  O         0.7194022290        1.5139935154        1.0172223397
  O         0.9225584514       -1.3797156163        1.0410779684
  O         1.6323378885        0.0923871879       -1.1964824110
  O        -0.7633704915       -1.4607419804       -1.1886639936
  O        -0.9353282190        1.3961021890       -1.1978109216
  O         0.7759669833        1.2994020045       -3.3537445819
  O         0.6687487256       -1.3208887303       -3.3585966378
  O        -1.5457415245        0.0781892652       -3.3578024725
  O         3.9907667168       -1.2439773469        3.1320249187
  O         3.9562557192        1.4434424077        3.2651523674
  O         6.2592240260        0.0773046607        3.1345915378
  O         3.1548887078       -0.0712406253        0.9728382798
  O         5.5053117683        1.5147277493        1.0226177805
  O         5.7260884570       -1.3835253832        1.0368424035
  O         6.4225574767        0.0869485822       -1.1896439135
  O         4.0253479739       -1.4629938211       -1.1922008981
  O         3.8632807920        1.4089023054       -1.2025476965
  O         5.5689517744        1.2944683450       -3.3536818321
  O         5.4568452876       -1.3204953213       -3.3591912327
  O         3.2416519913        0.0787325726       -3.3577566471
  O        -3.2050594370        2.9058289895        3.1876883774
  O        -3.1842894794        5.5372555334        3.2897191407
  O        -0.9187337189        4.2057264503        3.1237090766
  O        -4.0303800520        4.0800802273        1.0214047855
  O        -1.6824231008        5.6555344907        1.0182010941
  O        -1.4610780268        2.7652135490        1.0253406295
  O        -0.7577536979        4.2343392322       -1.1912583122
  O        -3.1573755585        2.6857382535       -1.1906957174
  O        -3.3260240907        5.5467988370       -1.1968538253
  O        -1.6173549770        5.4440844094       -3.3530536141
  O        -1.7240896470        2.8261897654       -3.3587336941
  O        -3.9404045374        4.2239258256       -3.3567122725
  O         1.6123847985        2.9068751966        3.1422868450
  O         1.6362483180        5.5945093615        3.3501066717
  O         3.8768298292        4.2124479993        3.1272418994
  O         0.7589686795        4.0878052744        1.0239718867
  O         3.1079449595        5.6611786666        1.0326434678
  O         3.3368967601        2.7656188092        1.0249166868
  O         4.0285939851        4.2397994776       -1.1900309295
  O         1.6302828640        2.6864928045       -1.1901729952
  O         1.4635080468        5.5465187147       -1.1960540205
  O         3.1708841530        5.4444928651       -3.3524526107
  O         3.0628790730        2.8265439766       -3.3591609290
  O         0.8478158380        4.2255172726       -3.3578916335
  O        -2.3590733429        1.4495234038        5.5935361757
  O        -5.0967278580        5.5271534822        5.5893140641
  O        -0.0810828924        5.4064948723        5.5897785176
  O         0.7951939407        1.5174428086        5.2692991960
  O         3.2266314695        1.7394238422        7.4473547531
  O         3.3425527972        0.6886464619        5.5070599176
  H        -1.4961510444        1.1665860001        5.9415723278
  H        -0.1245777638        1.4224936779        4.2071779476
  H        -2.6742540465        5.1707303921        4.0428199678
  H        -5.0460301208        6.3773514544        6.0525488391
  H         2.1469374699        5.2906858749        4.1324682362
  H        -0.6571808333        4.7134639078        5.9483770922
  H         4.4931717606        1.0408852509        3.9800266972
  H         0.7111799832        2.4308724123        5.5992693854
  H         4.8298116759       -1.0373961228        6.7509886365
  H         5.0022501898       -0.0160734453        8.2425359614
  H         5.8266196516        0.4397970235        6.7015858982
  H         3.7020031543        1.7696581036        8.2998071156
  C         4.9106606084       -0.0124973713        7.1490970355
  C         3.7766040312        0.8030066708        6.6604752952
