      99
 i =      160, E =      -928.8173164931
 Al        -2.5360759716        1.4443139599        3.9348506434
 Al         2.3991219560       -1.2537345051        2.3500428689
 Al         0.0169159986        0.0022122137        1.9941907717
 Al        -2.4038116592        1.4023524502        0.2110500093
 Al         2.3833025083       -1.3782062861       -0.2452039868
 Al        -0.0283270321        0.0161284790       -2.1326578138
 Al        -2.4238379468        1.3990924269       -2.4100991606
 Al         2.3577195764       -1.3648430494       -3.3898340095
 Al         2.2850049341        1.4731861864        3.8842319824
 Al         7.1916409070       -1.2575119639        2.3403181506
 Al         4.8111912125       -0.0029024071        1.9583949270
 Al         2.3772924579        1.3989146976        0.1987610784
 Al         7.1675621251       -1.3797545301       -0.2539856336
 Al         4.7589763348        0.0157307891       -2.1351400805
 Al         2.3649565396        1.3980795529       -2.4149380107
 Al         7.1457226743       -1.3620189063       -3.3955990696
 Al        -4.9508483895        5.6088035335        3.8975728410
 Al         0.0155752175        2.8903235046        2.3564745200
 Al        -2.3652025163        4.1348419630        2.0061101060
 Al        -4.7991542730        5.5478664823        0.2119064618
 Al        -0.0111919928        2.7657900883       -0.2443788113
 Al        -2.4217473062        4.1622775199       -2.1322582680
 Al        -4.8176797471        5.5456483395       -2.4097035279
 Al        -0.0360426618        2.7823011909       -3.3917580169
 Al        -0.1697270601        5.6480335641        3.9034307152
 Al         4.8202576998        2.8842721337        2.3246846193
 Al         2.4229233875        4.1325422450        1.9697676344
 Al        -0.0181863973        5.5420171354        0.2056250175
 Al         4.7748886280        2.7651885014       -0.2610251663
 Al         2.3649277235        4.1626288675       -2.1341611579
 Al        -0.0282369445        5.5444535379       -2.4116848125
 Al         4.7525676704        2.7841875870       -3.4000274697
  O        -0.8117202865       -1.2171415898        3.1944832621
  O        -0.7567186780        1.4404800213        3.3477193423
  O         1.4783152618        0.0708183847        3.2004559010
  O        -1.6325333315       -0.0638361880        1.0451750403
  O         0.7149387600        1.5124021138        1.0570884556
  O         0.9357135531       -1.3815554892        1.1077208944
  O         1.6303538309        0.0885774275       -1.1233462076
  O        -0.7597846774       -1.4593227351       -1.1205400349
  O        -0.9336741751        1.4019239145       -1.1284074208
  O         0.7744061449        1.2989714334       -3.2791045742
  O         0.6684207932       -1.3196932603       -3.2850175720
  O        -1.5466509328        0.0783272601       -3.2829423042
  O         3.9645371357       -1.1835074313        3.1917345951
  O         4.0353102846        1.4375276875        3.2884566731
  O         6.2625217540        0.0733799884        3.1268832631
  O         3.1476381048       -0.0623426528        1.0440947800
  O         5.5015465912        1.5179978912        1.0406175811
  O         5.7190239800       -1.3854519589        1.0692893580
  O         6.4197165460        0.0911759322       -1.1258769525
  O         4.0255835538       -1.4609611038       -1.1217798450
  O         3.8508309127        1.3952377812       -1.1352180549
  O         5.5616220611        1.3006547712       -3.2796569858
  O         5.4564700807       -1.3193682350       -3.2856417954
  O         3.2400888855        0.0763038296       -3.2847749646
  O        -3.1976297809        2.9076107645        3.2013546262
  O        -3.1574672529        5.5867491581        3.3751306434
  O        -0.9059284630        4.2159245141        3.1902499295
  O        -4.0204169645        4.0854135192        1.0490221952
  O        -1.6818046900        5.6587933288        1.0666166016
  O        -1.4525264774        2.7628301175        1.1040471935
  O        -0.7621210337        4.2349603942       -1.1208695695
  O        -3.1526791947        2.6881562103       -1.1225390527
  O        -3.3259321211        5.5500559941       -1.1274934506
  O        -1.6185020240        5.4443681005       -3.2779983441
  O        -1.7250610122        2.8266612546       -3.2850213733
  O        -3.9406063210        4.2248005931       -3.2828511575
  O         1.5918468842        2.9205524713        3.1980696826
  O         1.6238795916        5.5918297095        3.3700266641
  O         3.8802366936        4.2101389736        3.1332580965
  O         0.7604724092        4.0829369112        1.0524780621
  O         3.1035918175        5.6609626491        1.0529598987
  O         3.3305753003        2.7653760005        1.0593740010
  O         4.0271027767        4.2401634864       -1.1248503377
  O         1.6317019967        2.6861099406       -1.1229227234
  O         1.4575813067        5.5416310296       -1.1317036046
  O         3.1676817115        5.4468118769       -3.2790456966
  O         3.0634165855        2.8273610350       -3.2858359549
  O         0.8463605137        4.2231070986       -3.2838952708
  O        -2.5170640992        1.1787557375        5.6054768932
  O        -5.1468291887        5.4597678948        5.5997246408
  O        -0.4263736104        5.5903384757        5.6032551470
  O         2.4653270778        1.3817803883        5.6040134297
  H        -1.7024370820        1.2993072396        6.1728354365
  H        -0.2780774479        1.1247522932        4.1443004971
  H        -2.6504199437        5.3149608898        4.1760054747
  H        -5.1671215077        6.2629692269        6.1408844076
  H         2.1409861129        5.3202359056        4.1621550868
  H        -0.3553490856        6.4170464351        6.1053091444
  H         4.5224842742        1.1090517561        4.0770103380
  H         2.8636927074        2.1469378535        6.0506770016
  H        -0.2154973144        3.5620692698        6.9152207667
  H         0.5537344487        3.0156878695        8.4322205868
  H        -1.2186777170        2.9381753384        8.2274905598
  H         0.7206479972        1.3190307165        6.6671045803
  H        -0.2474070016        0.7499946789        7.8650504285
  C        -0.2570039849        2.8083670644        7.7124243108
  N        -0.1968705231        1.4536416101        7.1208898258
