      99
 i =       54, E =      -928.8017375709
 Al        -2.6427751190        1.4808403512        3.9089312448
 Al         2.3981160261       -1.2453865583        2.3574426399
 Al         0.0144423203       -0.0038511626        1.9984215837
 Al        -2.4080690091        1.4080767368        0.2106279643
 Al         2.3838762467       -1.3629450728       -0.2443644020
 Al        -0.0293906673        0.0256993957       -2.1314016188
 Al        -2.4246636262        1.4065384806       -2.4100397416
 Al         2.3573862806       -1.3637882728       -3.3974735935
 Al         2.2789658683        1.5013132329        3.8940152204
 Al         7.1895755914       -1.2565796840        2.3271307661
 Al         4.8037472336        0.0057413791        1.9838660549
 Al         2.3666923733        1.4067406354        0.2094405220
 Al         7.1641778616       -1.3725515806       -0.2573573528
 Al         4.7578488123        0.0210460374       -2.1340933580
 Al         2.3634913227        1.4026908682       -2.4105048390
 Al         7.1463099385       -1.3580218386       -3.4006890782
 Al        -4.9614247959        5.6211652183        3.8955215652
 Al        -0.0082219506        2.8880591403        2.3775821193
 Al        -2.3743639973        4.1522307808        1.9897295596
 Al        -4.8024843605        5.5558448219        0.2073610857
 Al        -0.0118961934        2.7823623265       -0.2327445729
 Al        -2.4216204701        4.1700204081       -2.1313429615
 Al        -4.8178200877        5.5525142631       -2.4115018505
 Al        -0.0368042167        2.7844994331       -3.3856934485
 Al        -0.1479189072        5.6453759374        3.9039893712
 Al         4.7952933320        2.8985656410        2.3142226478
 Al         2.4040180555        4.1461334790        1.9793629606
 Al        -0.0209570395        5.5512277472        0.2059777455
 Al         4.7699010191        2.7715227408       -0.2634593070
 Al         2.3643182960        4.1681644513       -2.1334219892
 Al        -0.0287028724        5.5488833266       -2.4115906210
 Al         4.7522262295        2.7880275108       -3.4036245507
  O        -0.8238306621       -1.1942476477        3.2005509664
  O        -0.8341441024        1.4541591081        3.4376159085
  O         1.4761129375        0.0836416121        3.2086502741
  O        -1.6313177195       -0.0589961249        1.0425325696
  O         0.7075470285        1.5177983795        1.1062427280
  O         0.9328832436       -1.3774734044        1.1110520711
  O         1.6166448629        0.1157873352       -1.1136180552
  O        -0.7605444611       -1.4536588797       -1.1211577848
  O        -0.9239132694        1.4268843544       -1.1275611624
  O         0.7750543624        1.3019105053       -3.2802191014
  O         0.6688164439       -1.3148690198       -3.2850569921
  O        -1.5465972270        0.0827212989       -3.2804912522
  O         3.9613510352       -1.1922721339        3.1994891564
  O         4.0388071279        1.4442052706        3.2903163778
  O         6.2695066870        0.0644727380        3.1207523204
  O         3.1447389201       -0.0574982399        1.0485829400
  O         5.4974166591        1.5228334927        1.0444999876
  O         5.7094434507       -1.3781092808        1.0679211363
  O         6.4215893449        0.1059129690       -1.1248581015
  O         4.0255774506       -1.4543701742       -1.1223512327
  O         3.8492103391        1.3997778993       -1.1328827797
  O         5.5600153433        1.3039585432       -3.2800397325
  O         5.4574506466       -1.3161392531       -3.2850129377
  O         3.2377973128        0.0777487791       -3.2814374972
  O        -3.2246555889        2.9688729230        3.1916386793
  O        -3.1660174687        5.5957820535        3.3676494394
  O        -0.9178661574        4.2254737843        3.1933807747
  O        -4.0281748743        4.0909950446        1.0390742627
  O        -1.6846734048        5.6641232182        1.0614410276
  O        -1.4610124026        2.7649182081        1.1110056989
  O        -0.7663011725        4.2485351366       -1.1192243590
  O        -3.1539477611        2.6931039665       -1.1223076848
  O        -3.3195270559        5.5738022416       -1.1311472843
  O        -1.6178344186        5.4469938050       -3.2802911505
  O        -1.7260018175        2.8303867153       -3.2853066673
  O        -3.9404131969        4.2284544655       -3.2813260883
  O         1.5660242659        2.9501078591        3.2070998863
  O         1.6327904634        5.5947695292        3.3521838528
  O         3.8718449468        4.2195940540        3.1317299947
  O         0.7516067837        4.0859010163        1.0516992059
  O         3.1016102628        5.6668236424        1.0513825205
  O         3.3089006590        2.7750418347        1.0607375803
  O         4.0261696412        4.2535925567       -1.1254950300
  O         1.6293506590        2.6905934525       -1.1181491231
  O         1.4587738458        5.5489955331       -1.1325367443
  O         3.1670016312        5.4503884468       -3.2803987448
  O         3.0634391622        2.8298613649       -3.2838193366
  O         0.8463516162        4.2252176021       -3.2820249595
  O        -3.2253297483        1.3168976852        5.5239233657
  O        -5.1452703391        5.4501250616        5.5952546525
  O        -0.1602620409        5.5271481191        5.6116778320
  O         2.5439356651        1.5151928283        5.6003714977
  H        -3.2503412064        2.0867470212        6.1127454547
  H        -0.3190153932        1.1093984957        4.2014924844
  H        -2.6584438516        5.2823312277        4.1490421730
  H        -5.0995828502        6.2153800095        6.1873646112
  H         2.1203256371        5.3282816130        4.1647735831
  H        -0.0799189889        6.3322621638        6.1455454092
  H         4.5107360620        1.2473616177        4.1437785666
  H         2.7565773541        2.3879183626        5.9700619770
  H        -0.0636952472       -0.4096747172        7.0462551629
  H        -0.3352937710        1.1064545793        6.1543698910
  H        -1.3360894385        0.7064717055        7.5674645601
  H         1.5544032924        1.2822197189        7.6314932392
  H         0.3796014908        2.2326850490        8.2712433841
  C        -0.3141728736        0.6545964941        7.1714160704
  N         0.6379696751        1.2581145175        8.0901027124
