     100
 i =      146, E =      -956.0387788316
 Al        -2.4402201256        1.4669007282        3.7742288930
 Al         2.4000652677       -1.2951391172        2.2849935574
 Al        -0.0034809112        0.0512318104        2.0099388159
 Al        -2.4080812277        1.3978073561        0.1266546406
 Al         2.3738124375       -1.3747350114       -0.3094099868
 Al        -0.0287237719        0.0169851802       -2.2089033921
 Al        -2.4232392234        1.4006225552       -2.4916692355
 Al         2.3571103832       -1.3627146157       -3.4624911043
 Al         2.1658034841        1.4241536927        3.9110129920
 Al         7.1864591276       -1.2502733577        2.2558606268
 Al         4.8122644582        0.0210921405        1.9322770249
 Al         2.3767726335        1.3919469124        0.1422476659
 Al         7.1708765277       -1.3731999642       -0.3274507352
 Al         4.7567891451        0.0161210671       -2.2108016731
 Al         2.3666081586        1.4000035046       -2.4849194749
 Al         7.1440535956       -1.3614367421       -3.4755266064
 Al        -4.9623389780        5.6247256160        3.8205735417
 Al        -0.0055089410        2.8321748107        2.2864226098
 Al        -2.3760908422        4.1110028093        1.8877020904
 Al        -4.8032703640        5.5662567628        0.1410975287
 Al        -0.0124452317        2.7672931483       -0.3215656012
 Al        -2.4214480038        4.1652470918       -2.2115516457
 Al        -4.8190852092        5.5465469981       -2.4859416859
 Al        -0.0320814862        2.7797849344       -3.4643376305
 Al        -0.1068753589        5.5446776232        3.8205445351
 Al         4.7968000695        2.9017036545        2.2509000242
 Al         2.4127588690        4.1215846744        1.8949432552
 Al        -0.0180224714        5.5424036900        0.1362738553
 Al         4.7705809824        2.7715848287       -0.3395895002
 Al         2.3651609008        4.1646164471       -2.2105688110
 Al        -0.0306298596        5.5457887717       -2.4865929303
 Al         4.7535758785        2.7857640413       -3.4795155138
  O        -0.8337275141       -1.2169598105        3.1231531411
  O        -0.7472904305        1.4337371602        3.2075260843
  O         1.5140952599        0.0090157921        3.1288292530
  O        -1.6462083137       -0.0668808845        0.9662426722
  O         0.7180332296        1.5125570086        0.9791268059
  O         0.9289177121       -1.3752325024        1.0371968373
  O         1.6365626559        0.0893530445       -1.1946127515
  O        -0.7598114542       -1.4575565754       -1.1996173074
  O        -0.9326649534        1.3998242122       -1.2128753220
  O         0.7791638010        1.2955133588       -3.3568816845
  O         0.6677337201       -1.3191602931       -3.3622084492
  O        -1.5477955133        0.0782734939       -3.3630424836
  O         3.9428740393       -1.2292560641        3.2818932047
  O         3.9895462445        1.5075930133        3.2734479108
  O         6.2584732216        0.0649149294        3.1168391604
  O         3.1581382648       -0.0647465458        1.0326502789
  O         5.4976172017        1.5154195401        0.9771496926
  O         5.6778457393       -1.3826345512        1.0430711243
  O         6.4160704202        0.0897793747       -1.2017265795
  O         4.0209876402       -1.4586861658       -1.1907102346
  O         3.8478447278        1.3920945117       -1.2043685234
  O         5.5605862023        1.3007533808       -3.3583747981
  O         5.4548301624       -1.3193219641       -3.3624070513
  O         3.2405071660        0.0779399894       -3.3611969852
  O        -3.2065641178        2.9176343583        3.1094446615
  O        -3.1889051433        5.5353720268        3.2870489972
  O        -0.9290066382        4.1952930972        3.1047960668
  O        -4.0313154706        4.0866435642        0.9644663415
  O        -1.6760274708        5.6661141608        1.0333932532
  O        -1.4705161034        2.7818906730        0.9630739780
  O        -0.7621644237        4.2503512546       -1.1979197967
  O        -3.1582093170        2.6868304225       -1.2047585608
  O        -3.3188860385        5.5559441915       -1.2029675958
  O        -1.6187694375        5.4466303319       -3.3576297843
  O        -1.7227122012        2.8285333747       -3.3636533045
  O        -3.9401073028        4.2268690198       -3.3613995796
  O         1.6048984524        2.9092592837        3.1235949271
  O         1.6421816257        5.5856970682        3.2756128599
  O         3.8685534765        4.2137082399        3.0972763987
  O         0.7525778075        4.0815341149        0.9922089666
  O         3.0946012416        5.6604583465        0.9771210626
  O         3.3311830200        2.7714922676        0.9802447855
  O         4.0250063758        4.2486611270       -1.2044483713
  O         1.6307214224        2.6887916444       -1.2013208473
  O         1.4574816683        5.5523931382       -1.2027262555
  O         3.1661182958        5.4479427275       -3.3581244665
  O         3.0645502514        2.8274529184       -3.3628802462
  O         0.8464201288        4.2244050885       -3.3603144280
  O        -2.6739758960        1.4401103155        5.5107165343
  O        -5.1820063601        5.5266042356        5.5284626584
  O        -0.0704217586        5.2548100114        5.5312458974
  O         0.7973524527        1.5218969410        5.2734177892
  O         3.0703410035        1.5981686569        7.1952829723
  O         3.2224425007        0.3437528591        5.3474755967
  H        -2.6714525441        2.2990275476        5.9608154882
  H         0.0140759851        1.4484181627        4.5893125143
  H        -2.6760792432        5.1297390978        4.0181437945
  H        -5.1171635312        6.3525645467        6.0321175289
  H         2.1844530289        5.2617414916        4.0297400976
  H         0.6541307891        5.5978508037        6.0743690715
  H         4.5859690684        1.3454080312        4.0347846275
  H         0.6884049905        2.3892126300        5.7122781737
  H         4.3068149620       -1.3204155826        7.1240279205
  H         4.7266868493       -0.0390786005        8.3234018303
  H         5.5603912944       -0.0899655861        6.7361823930
  H         3.6596644824       -0.4257531649        4.8371771819
  C         4.6065726349       -0.2738293949        7.2618499189
  C         3.5856379138        0.6384033835        6.6794419766
