     230
 i =       94, E =     -6274.1137353956
  H         7.3578470961        9.5447541740       17.0519683472
  H         5.8729973078        5.4110006834       16.2164772659
  C         6.6163237770        5.2808714603       15.4489834534
  C         6.4108867705        9.9655722540       16.7633311784
  N         7.4241282932        5.1547101269       14.6253255673
  N         5.3930998017       10.3944337459       16.4211450770
  O         2.7463276555        2.7968151496       12.9289792431
  O         2.9761196853        6.9985650602       12.7371188637
  O         1.3191651180        4.4309706925       11.5898002121
  O         1.3015733774        1.7472529388       10.7820075230
  O         0.0132079678        6.7359272347        9.6341298475
  O         2.6273314511        6.7407426267        9.6324412579
  O         1.3001997232        1.1113822502        7.9197805511
  O         1.2989623499        5.6177275760        7.3019984651
  O         0.0140032059        3.4675837998        6.0811599390
  O         2.6279281084        3.4691925607        6.0925904846
  O         1.3214757582        5.1086118814        4.5771667138
  O         1.3316735344        2.3200861795        3.7371837061
  O         0.0887803132        0.1422359928        2.4274219554
  O         2.6419386229        0.1335258143        2.6614166471
  O         3.0255374406        4.1006145546        1.8179240117
  O         1.2820587542        1.9024986340        1.0175573454
  O         1.2883207842        5.8495280075        0.2010488994
  O         1.2797385589       12.1070520267       14.4844191853
  O         0.0671367012        9.9534025084       13.2124960296
  O         2.6303846320       10.0052043319       13.1982747360
  O         3.0393166153       14.0009725744       12.3375284623
  O         1.3003610445       11.6502984495       11.6971906612
  O         1.3071907644        8.8912299278       10.8272128840
  O         0.0189063053       13.6103822259        9.4647517382
  O         2.6337068787       13.6146834054        9.4221617842
  O         3.0216443327       10.6321823508        8.9142360625
  O         1.3023085861        8.3716740565        8.0948696700
  O         1.2938097395       12.5516415802        7.2273498743
  O         0.0167807243       10.3279423852        5.9008992682
  O         2.6458918549       10.3384799327        5.8988155262
  O         3.0197142871        7.3726164981        5.3575877635
  O         1.3210442151       11.9806626770        4.4254989002
  O         1.3487227487        9.2652258123        3.7089727799
  O         0.0521648932        7.0714882068        2.3336474313
  O         2.7724750630        7.1168391333        2.1980197482
  O         2.9775174493       11.3236489702        2.0647410975
  O         1.3434303361        8.6907742551        0.8434323160
  O         4.3313765227        5.4047380864       14.1755814939
  O        10.4690314685        5.4155006914       14.1566467683
  O        12.1305569180        2.7461160267       12.9912900091
  O         6.0230313797        2.7449322367       12.9416553128
  O         8.8046764631        2.7621341333       12.8786213845
  O        11.8277355394        7.0180703450       12.7525853088
  O         7.3788984524        4.4162529603       11.5457111351
  O         4.3762235479        4.8405893367       11.3130056125
  O        10.4515308058        4.8404460598       11.3136805486
  O         7.3648044980        1.7234383748       10.7522321456
  O         4.3739444814        2.1483666141       10.5434226580
  O        10.4563348453        2.1472474760       10.5445284822
  O         6.0907462660        6.7387342586        9.6345219386
  O         8.7050285230        6.7393622571        9.6321725833
  O         5.6743712824        3.8007775450        9.0827167593
  O        11.7580769461        3.8007226629        9.0969323951
  O         3.0447886877        3.7964212466        9.1097785363
  O         9.1260709838        3.7946408591        9.1048313454
  O         7.3731232100        1.1111838699        7.9072989031
  O         4.3740360853        1.5739510140        7.7988197857
  O        10.4533957457        1.5749376817        7.7975798695
  O         7.3754224188        5.6181208551        7.3015823151
  O         4.3627084401        5.7439406684        6.8618477509
  O        10.4413514037        5.7439719740        6.8620137825
  O         6.0902128244        3.4679192591        6.0799765660
  O         8.7046040391        3.4696897293        6.0917218574
  O         5.6664051563        0.5136813851        5.5640044693
  O        11.7449410069        0.5139385140        5.5647229084
  O         3.0525220361        0.5096124167        5.6129540077
  O         9.1312131979        0.5097292243        5.6115813292
  O         7.3979440713        5.1088356065        4.5766384140
  O         4.3320631194        5.2331116079        4.1425023812
  O        10.4090130894        5.2330160411        4.1425656124
  O         7.4083562011        2.3197660220        3.7369459186
  O         4.3820877543        2.4668718631        3.3040557936
  O        10.4588772441        2.4669269319        3.3038463994
  O         6.1654118814        0.1422283567        2.4271161490
  O         8.7186586083        0.1334865024        2.6610030446
  O         9.1022705722        4.1008269855        1.8179227567
  O         5.5896344321        4.1724090401        1.8202203971
  O        11.6664473204        4.1727202926        1.8203833718
  O         7.3587097767        1.9025151845        1.0172129615
  O         4.4004923857        2.0578408944        0.4976927927
  O        10.4776711595        2.0590065578        0.4969584508
  O         7.3649124874        5.8494600301        0.2010513222
  O         4.3293335846        8.1865004030       14.8366233822
  O        10.4539106266        8.2257532699       14.8623469289
  O         7.3505421278       12.1225837245       14.4803839329
  O         4.4056413045       12.2374975852       13.9835621631
  O        10.5236341261       12.2388633970       14.0338276430
  O         6.1423209206        9.9483598023       13.2062547383
  O         8.6973867237       10.0128078577       13.2470360134
  O         5.6878338239        7.0127385146       12.7311754942
  O         9.1168837533        7.0570046140       12.7358563985
  O         9.1142920992       13.9824697499       12.3464413942
  O         5.5871849897       13.9869481697       12.5435249881
  O        11.6696984835       13.9864432109       12.5526055702
  O         7.3717926126       11.6461173517       11.6977444778
  O         4.3309379901       11.7995334513       11.2622056339
  O        10.4076354757       11.7800152063       11.3044230839
  O         7.3924609798        8.8864218769       10.8380584690
  O         4.3723397156        8.9997227941       10.4159351339
  O        10.4489343690        9.0011126329       10.4140044388
  O         6.0935352406       13.6081150606        9.4536889856
  O         8.7145765632       13.6128471205        9.4003132196
  O         9.0993985107       10.6376304790        8.9165599188
  O         5.6173242183       10.6615596334        8.9025107125
  O        11.6927746417       10.6648460634        8.9032313327
  O         7.3830822235        8.3732662687        8.0981790455
  O         4.3365393855        8.5069994397        7.6699828482
  O        10.4126251734        8.5087156092        7.6696883209
  O         7.3684518272       12.5508329168        7.2176727332
  O         4.3801824650       13.0098920587        7.1094822308
  O        10.4589677430       13.0096172171        7.1083792064
  O         6.0932102273       10.3272887085        5.9000695774
  O         8.7223706261       10.3382276536        5.8982929157
  O         9.0964366275        7.3718876335        5.3579745862
  O         5.6133855992        7.3940882503        5.3572722925
  O        11.6900666359        7.3943499057        5.3568726059
  O         7.3974789729       11.9796538357        4.4225983349
  O         4.3877507374       12.3730601415        4.2172696706
  O        10.4645879068       12.3730839237        4.2170066149
  O         7.4254119393        9.2642218559        3.7087559405
  O         4.4157105917        9.6839199877        3.3834605548
  O        10.4926235583        9.6839550562        3.3834437902
  O         6.1286455242        7.0714288734        2.3335380308
  O         8.8491406465        7.1168103063        2.1979351638
  O         5.7568817541       11.3770841447        2.0071232644
  O        11.8340023613       11.3771091208        2.0073720310
  O         9.0544692615       11.3235438591        2.0643736793
  O         7.4200259667        8.6907267534        0.8433824335
 Mg         2.8629705341        4.9006898522       12.8010840775
 Mg         1.3492337340        4.9699716719        9.4431224608
 Mg         2.8350915574        1.6353878370        9.2494272740
 Mg         2.8344676137        7.0004424692        7.4397104516
 Mg         1.3494324864        1.6990892071        5.8852610610
 Mg         2.8360366258        3.7287917024        3.9450960763
 Mg         1.2182637645        3.9273779219        0.7783186475
 Mg         1.3490439385        8.2415573363       12.9326776998
 Mg         1.2838043609       13.7351260455       11.2549820595
 Mg         2.8344228361       10.2713304475       10.9968013443
 Mg         1.2179629858       10.4638305674        7.6975457489
 Mg         2.8367820315       12.4928677005        5.7550948243
 Mg         1.2173753849        7.1939465617        4.2030043009
 Mg         1.3522906105       12.5556018575        2.3968926655
 Mg         2.8312355352        9.2229382203        2.1993172498
 Mg         5.8684362705        4.9041496566       12.8046230956
 Mg        11.9393769514        4.9041210014       12.8052543156
 Mg         8.9191453625        4.9050019272       12.8074799603
 Mg         4.3855845130        1.5723183488       12.4806402985
 Mg        10.4622912530        1.5720782763       12.4808852631
 Mg         4.3884482980        6.8712612916       10.8635512924
 Mg        10.4647815826        6.8713894173       10.8641613594
 Mg         7.4258696203        4.9698562931        9.4430829846
 Mg         5.8752255137        1.6356459028        9.2488004961
 Mg        11.9519109876        1.6356610525        9.2491768318
 Mg         8.9116091695        1.6351622936        9.2493851227
 Mg         8.9111347687        7.0004218206        7.4396974549
 Mg         4.3883463501        3.6644818551        7.3064958505
 Mg        10.4649332674        3.6644829938        7.3065567376
 Mg         7.4260553351        1.6991040897        5.8852113860
 Mg        11.9506123703        3.8564206609        3.9445041646
 Mg         5.8739960876        3.8564369230        3.9445033900
 Mg         8.9126392059        3.7288036367        3.9452858490
 Mg         4.3880549464        0.3932816183        3.8123700277
 Mg        10.4646660644        0.3932825306        3.8123748426
 Mg         4.3886729454        5.8878060054        2.1341215860
 Mg        10.4652891549        5.8878137703        2.1341244890
 Mg         7.2948885859        3.9273681072        0.7782638811
 Mg        11.8790835277        0.7870653641        0.5828107869
 Mg         5.8025000319        0.7870414296        0.5828005089
 Mg        12.0891235895       13.4681785451       14.4204792184
 Mg         5.9629977414       13.4529958328       14.4180951186
 Mg         4.3883395410       10.1384938563       14.2916011635
 Mg        10.4657954366       10.1381375315       14.2882353338
 Mg         7.4260176258        8.2411367087       12.9322704600
 Mg         7.2951610726       13.7350153088       11.2552739591
 Mg        11.9515071882       10.3991611492       10.9966106076
 Mg         5.8747319026       10.3990105354       10.9963490504
 Mg         8.9112321254       10.2714079671       10.9969262484
 Mg         4.3866786134       12.4295831832        9.1823083443
 Mg        10.4632741454       12.4296653760        9.1825499493
 Mg         7.2948862408       10.4638319875        7.6973647104
 Mg        11.9509613632        7.1279152022        7.4389635986
 Mg         5.8744219626        7.1279255560        7.4389994639
 Mg         5.8737136468       12.4926578861        5.7545608285
 Mg        11.9503733495       12.4926540439        5.7546279048
 Mg         8.9133997263       12.4928676882        5.7550511163
 Mg         4.3868669285        9.1596132244        5.6238466002
 Mg        10.4634643649        9.1596101357        5.6238298382
 Mg         7.2939923232        7.1939417485        4.2030034318
 Mg         7.4288781895       12.5556108122        2.3968476266
 Mg         6.0108362386        9.2238971936        2.1992342592
 Mg        12.0874593838        9.2238995563        2.1992407362
 Mg         8.9078529294        9.2229377136        2.1993165251
 Si         1.3442357095        2.7762965563       12.0766062659
 Si         1.3175753334        4.4845868714        6.1303722063
 Si         1.4385542030        1.1996866276        2.5279246643
 Si         1.3288771270       11.0491703911       13.2773126969
 Si         1.3138558732        7.7543416332        9.6537949700
 Si         1.3213110778       13.6455023691        8.4336169107
 Si         1.3407324352       10.3842441208        4.8912029947
 Si         1.3720830943        7.0700804326        1.2231443318
 Si         4.3334106738        7.0188512184       13.7660339276
 Si        10.4649965738        7.0272794913       13.7960755593
 Si         7.4042162184        2.7714330120       12.0387984119
 Si         4.3721488405        3.7535053962       10.0984894049
 Si        10.4470126811        3.7529804738       10.1016698337
 Si         4.3718754170        0.4709159603        6.6012096349
 Si        10.4493501039        0.4707226748        6.6010963094
 Si         7.3938982923        4.4846135863        6.1299244285
 Si         4.3174337129        6.3577851397        5.3152030426
 Si        10.3945162556        6.3576591868        5.3152501103
 Si         7.5152522432        1.1996040209        2.5276304665
 Si         4.3213583229        3.0760382670        1.7297694108
 Si        10.3981532842        3.0763927791        1.7296546542
 Si         7.3951533294       11.0558680505       13.2792859440
 Si         4.2230221605       12.9119630474       12.4866491654
 Si        10.3075261091       12.9081242701       12.5174263960
 Si         7.3941038720        7.7537683317        9.6562219116
 Si         4.3216762415        9.6168368111        8.8648375530
 Si        10.3981118007        9.6186478518        8.8648135827
 Si         7.3996813662       13.6470049187        8.4230011232
 Si         7.4172395751       10.3841238597        4.8904134407
 Si         4.3839055860       11.3366428082        2.9164481663
 Si        10.4606361111       11.3366572057        2.9163251993
 Si         7.4486789453        7.0700555913        1.2231260199
