     100
 i =       97, E =      -956.0299942222
 Al        -2.4781104248        1.4617585572        3.8896509240
 Al         2.4108589051       -1.2643712012        2.3543151460
 Al         0.0288065805       -0.0037539566        1.9920874702
 Al        -2.4141373187        1.3963114314        0.2072441103
 Al         2.3838594737       -1.3769028654       -0.2425931892
 Al        -0.0281482821        0.0162134949       -2.1334878099
 Al        -2.4219617664        1.3992259165       -2.4119488909
 Al         2.3584569977       -1.3604073907       -3.3879030527
 Al         2.2254730036        1.4858137936        3.8847643781
 Al         7.1996509144       -1.2550273354        2.3517059050
 Al         4.8108560344        0.0070406561        2.0434759292
 Al         2.3865335330        1.3999923055        0.2130529405
 Al         7.1728719915       -1.3705706205       -0.2405184479
 Al         4.7600039836        0.0179745289       -2.1313476297
 Al         2.3648745681        1.4009698922       -2.4092840814
 Al         7.1457283442       -1.3658731918       -3.3842208387
 Al        -4.9360071970        5.6278998902        3.9395949778
 Al         0.0211040561        2.8829885425        2.3043280985
 Al        -2.3701263427        4.1301199822        1.9665614339
 Al        -4.8003256472        5.5495971223        0.2126296029
 Al        -0.0119978287        2.7672762902       -0.2673784017
 Al        -2.4212164668        4.1647151810       -2.1324225758
 Al        -4.8150812471        5.5455338510       -2.4080338555
 Al        -0.0340327728        2.7848322737       -3.3963475758
 Al        -0.1447737581        5.5801652707        3.8906507748
 Al         4.7982054535        2.8839413169        2.3632960111
 Al         2.4221589901        4.1466407190        1.9885703948
 Al        -0.0087897344        5.5575916060        0.2129761147
 Al         4.7764934445        2.7678553264       -0.2376062750
 Al         2.3680804382        4.1652588906       -2.1311224769
 Al        -0.0295202813        5.5477309416       -2.4093826273
 Al         4.7528444001        2.7843104614       -3.3836085276
  O        -0.8052320734       -1.2274370990        3.1922985994
  O        -0.7252778205        1.3954743475        3.2216701205
  O         1.4909517305        0.0576471988        3.1843846176
  O        -1.6359408770       -0.0650890643        1.0466411722
  O         0.7208144733        1.5159858079        1.0431667735
  O         0.9396688415       -1.3843997917        1.1022800486
  O         1.6351688723        0.0895021418       -1.1219678089
  O        -0.7593822603       -1.4585913453       -1.1195657282
  O        -0.9346852294        1.3962247780       -1.1350673244
  O         0.7749805060        1.3004884140       -3.2788017023
  O         0.6690981345       -1.3188285759       -3.2843253455
  O        -1.5479684500        0.0762622074       -3.2830444788
  O         3.9830417424       -1.2406731608        3.2118949401
  O         4.0162822592        1.4501340759        3.3641579061
  O         6.2798342386        0.0643144971        3.2099178352
  O         3.1582917379       -0.0600396206        1.0665916555
  O         5.5024070159        1.5146342879        1.0888043728
  O         5.7237275957       -1.3773394302        1.1143407776
  O         6.4168422408        0.0960916431       -1.1196427394
  O         4.0276973624       -1.4564885259       -1.1190096973
  O         3.8567889205        1.4037210867       -1.1246629586
  O         5.5626080794        1.3001099750       -3.2780666017
  O         5.4560533447       -1.3180412183       -3.2848276642
  O         3.2417013650        0.0800471033       -3.2817376541
  O        -3.1904221565        2.9089863468        3.2047106611
  O        -3.1576430376        5.5764806562        3.3663140259
  O        -0.9140925480        4.2019292217        3.1290052126
  O        -4.0289973192        4.0821970696        1.0561819714
  O        -1.6821217201        5.6613897982        1.0538967889
  O        -1.4586512836        2.7679879411        1.0511029357
  O        -0.7590377982        4.2461604964       -1.1265080983
  O        -3.1570626070        2.6864329724       -1.1198043514
  O        -3.3276950687        5.5476243706       -1.1267319170
  O        -1.6197933429        5.4480603152       -3.2785515860
  O        -1.7236950360        2.8280150760       -3.2846515167
  O        -3.9393276886        4.2251590161       -3.2819330927
  O         1.5644818686        2.9604668956        3.1983578875
  O         1.6347206711        5.5892298730        3.3626385199
  O         3.8789356799        4.2166890636        3.1998789924
  O         0.7642834246        4.0884629450        1.0412710406
  O         3.1072449283        5.6587407466        1.0585029722
  O         3.3308096743        2.7670794674        1.1027648509
  O         4.0273918481        4.2356644379       -1.1204635748
  O         1.6355413919        2.6891893278       -1.1237001294
  O         1.4683710231        5.5653742349       -1.1303339592
  O         3.1717294756        5.4440644003       -3.2782012499
  O         3.0633202111        2.8274174399       -3.2843767989
  O         0.8481196073        4.2261674475       -3.2819122610
  O        -1.9173333866        1.2451237191        5.5257578420
  O        -5.0265401574        5.6582894287        5.6652831110
  O        -0.2004645471        5.3200172105        5.5967228777
  O         2.0721705520        1.3797053188        5.6035034213
  O         4.9515963128        2.0828205763        5.7626113877
  O         5.7399697587        2.2116041945        7.8310334190
  H        -1.7502544161        2.0447818579        6.0496311135
  H        -0.3169087512        1.1592975655        4.0917857100
  H        -2.6457707116        5.2546365521        4.1409329231
  H        -5.0332713668        6.5516908219        6.0453190402
  H         2.1428922797        5.2775698886        4.1443301704
  H        -0.2831214210        6.0572686069        6.2133165691
  H         4.4561053801        1.4427974774        4.2706055627
  H         2.1237200367        2.2230286437        6.0797532139
  H         5.6071677843       -0.5100405642        6.4915952594
  H         3.8526432697       -0.1172491604        6.6187964417
  H         4.8691632246       -0.2417142520        8.1006189971
  H         5.8758553369        1.6216468804        8.5960389373
  C         4.8493050232        0.0632614727        7.0467372222
  C         5.1693360347        1.5073398753        6.8194221993
