     224
 i =        1, E =     -1812.5597898805
  C         2.5359951613        1.6264536334        2.9469871294
  C         1.4027974477        3.6317366054        2.9471771799
  C         3.8223892019        7.7524607823        2.9469916142
  C         3.8334227777       11.7587586197        2.9470481653
  C         6.1925890668        3.6514599160        2.9469621960
  C         5.1058432264        1.6218920503        2.9469615160
  C         6.1109844318        7.8276858110        2.9470476920
  C         5.0353275035        9.8278763432        2.9469974665
  C         0.1620951495       13.9479827796        2.9470669609
  C         0.1421308317        5.5283318782        2.9469834785
  C         2.6263216011        9.8230625897        2.9470383296
  C         1.5158694441        7.8059243683        2.9470143555
  N         3.8203646753       13.2569458606        2.9470755504
  N         1.3555371459       13.3195323462        2.9469244266
  N         2.5703233494        2.9612619554        2.9470124600
  N         3.8318021512        9.1382757563        2.9471071277
  N         5.0216821143       11.1576796987        2.9470422235
  N         2.6465379184       11.1551533014        2.9471668992
  N         5.0490800967        2.9550219132        2.9471196511
  N         6.2457346639       13.2694921417        2.9470643850
  N         0.2101171483        7.0460134941        2.9469521300
  N         4.9883353015        7.1024664453        2.9469564144
  N         6.1876859663        9.1545304226        2.9471893024
  N         0.1520620115        2.9948928827        2.9471230750
  N         1.3630925196        4.9674271166        2.9469403593
  N         6.2128571587        4.9832350902        2.9471035696
  N         1.4750447411        9.1395723509        2.9470561774
  N         2.6552740699        7.1003317718        2.9472700867
  C         9.6900821271        1.6257160062        2.9470251070
  C         8.6047656150        3.6523796456        2.9471167453
  C        10.9673149809        7.7520746837        2.9471587541
  C        10.9678319883       11.7588889126        2.9469853107
  C        13.3299328312        3.6499609878        2.9470686933
  C        12.2407150361        1.6277195416        2.9469615103
  C        13.2444459770        7.8260973247        2.9470649123
  C        12.1665800420        9.8293607565        2.9469772860
  C         7.4010309917       13.9345794253        2.9471023016
  C         7.4032228421        5.5824117064        2.9470389811
  C         9.7668888401        9.8302562050        2.9469437099
  C         8.6924654390        7.8276644293        2.9470445488
  N        10.9668320208       13.2529411094        2.9470707949
  N         8.5563024987       13.2686586908        2.9470666648
  N         9.7466644336        2.9575840029        2.9470968383
  N        10.9664314609        9.1374725586        2.9471896148
  N        12.1552950767       11.1586613390        2.9471660302
  N         9.7798626693       11.1594902162        2.9470240173
  N        12.1837311648        2.9598518885        2.9471516164
  N        13.3774501530       13.2723944117        2.9471822470
  N         7.4020124779        7.0775245228        2.9470950253
  N        12.1269784572        7.0946292298        2.9470350326
  N        13.3166695983        9.1534744977        2.9470114987
  N         7.3990336517        2.9666985323        2.9471698937
  N         8.5931460145        4.9829633754        2.9469922168
  N        13.3472409661        4.9811017840        2.9469673245
  N         8.6160227100        9.1546358702        2.9471936608
  N         9.8079551791        7.0942028836        2.9469299773
  C         2.5130782852       14.0013306833        2.9470751525
  C         1.3966333494       15.9927554833        2.9470911465
  C         3.8216441874       20.1093237225        2.9467051831
  C         3.8306639655       24.1671885786        2.9467847620
  C         6.1986749024       16.0113204571        2.9468919126
  C         5.1235424442       13.9956304771        2.9470360173
  C         6.1063132135       20.1821977634        2.9468737051
  C         5.0292081576       22.2026224319        2.9471256776
  C         0.1742366505        1.5941373141        2.9468483654
  C         0.1405935624       17.8793975254        2.9469538565
  C         2.6344844257       22.1943621835        2.9467266712
  C         1.5175636851       20.1614694590        2.9469356470
  N         3.8226318503        0.8320478677        2.9470327822
  N         1.3665758540        0.9633320304        2.9471048583
  N         2.5667528354       15.3324532231        2.9470814663
  N         3.8336212895       21.4976496247        2.9472073025
  N         5.0065952025       23.5371606333        2.9474198545
  N         2.6578966953       23.5301612810        2.9472102099
  N         5.0532550848       15.3245935768        2.9470773302
  N         6.2418679553        0.9156284391        2.9470539863
  N         0.2123943688       19.3971887783        2.9471836159
  N         4.9851255331       19.4537794863        2.9476892602
  N         6.1740588683       21.5114125557        2.9468643608
  N         0.1498788328       15.3500440972        2.9470845299
  N         1.3648256493       17.3269092615        2.9469426725
  N         6.2135215868       17.3411752346        2.9472792753
  N         1.4886092349       21.4971036038        2.9472286141
  N         2.6558188499       19.4539992890        2.9469253323
  C         9.6735213294       13.9987204453        2.9470652775
  C         8.5996097571       16.0111803980        2.9469989682
  C        10.9675243245       20.1094815924        2.9469340009
  C        10.9675036249       24.1685463907        2.9469307056
  C        13.3350253019       16.0083015071        2.9471374319
  C        12.2585568290       14.0011748927        2.9470509073
  C        13.2418961102       20.1793781710        2.9469471794
  C        12.1611170834       22.2015668144        2.9469482505
  C         7.4002702279        1.5802728545        2.9469706891
  C         7.4033469650       17.9385569511        2.9469710953
  C         9.7722058657       22.2026832444        2.9470643859
  C         8.6954293250       20.1806615699        2.9470026158
  N        10.9658794070        0.8309179141        2.9470173328
  N         8.5588120106        0.9150009320        2.9470826850
  N         9.7438065409       15.3263527814        2.9470710956
  N        10.9663310625       21.4976351405        2.9471925475
  N        12.1423428314       23.5357973316        2.9470681641
  N         9.7920509139       23.5369398438        2.9471974040
  N        12.1862268489       15.3288931446        2.9470414013
  N        13.3736758420        0.9181957118        2.9470806217
  N         7.4007694612       19.4335634481        2.9471203240
  N        12.1249206942       19.4465329874        2.9470611969
  N        13.3048419618       21.5088076203        2.9471990538
  N         7.3993388737       15.3206498516        2.9470602651
  N         8.5924170342       17.3398096937        2.9471632884
  N        13.3473895274       17.3373404060        2.9469756764
  N         8.6280173642       21.5096633927        2.9468605604
  N         9.8106157913       19.4458393119        2.9472255510
  C        16.8306169249        1.6271577207        2.9470419733
  C        15.7412825348        3.6498099545        2.9470617194
  C        18.1052902158        7.7523296936        2.9471089316
  C        18.1015448500       11.7591557575        2.9470150619
  C        20.4645632720        3.6506332956        2.9470185879
  C        19.3747870766        1.6268947511        2.9470460044
  C        20.3784112305        7.8279578018        2.9470641359
  C        19.3035770866        9.8318827507        2.9468961351
  C        14.5354686729       13.9323386189        2.9469425648
  C        14.5355986650        5.5824522948        2.9470485649
  C        16.9043876682        9.8293207897        2.9470594057
  C        15.8277562643        7.8258112087        2.9470486318
  N        18.1020122832       13.2521976627        2.9472278209
  N        15.6934263871       13.2717276723        2.9470425996
  N        16.8871981387        2.9595294976        2.9469827463
  N        18.1047252857        9.1377032267        2.9471595318
  N        19.2897775765       11.1609527413        2.9471100647
  N        16.9146332582       11.1585359637        2.9469711656
  N        19.3188544830        2.9591145562        2.9469265669
  N        20.5095753547       13.2690802261        2.9471476877
  N        14.5358346091        7.0780418209        2.9470572739
  N        19.2635432282        7.0925833683        2.9468919648
  N        20.4530745300        9.1549934501        2.9471541088
  N        14.5354219988        2.9636488589        2.9471894664
  N        15.7241244433        4.9808650001        2.9471688533
  N        20.4817311429        4.9819582848        2.9472948906
  N        15.7543937167        9.1530146721        2.9471541548
  N        16.9458049693        7.0950166038        2.9470887696
  C        23.9700955564        1.6185798812        2.9471047077
  C        22.8798942237        3.6498263587        2.9469170364
  C        25.2556907863        7.7476277212        2.9470946148
  C        25.2372644953       11.7605004580        2.9470051556
  C        27.7405986834        3.6251154566        2.9469873022
  C        26.5589799993        1.6355431580        2.9469944709
  C        27.5597619741        7.8032191468        2.9469783588
  C        26.4503906612        9.8193203657        2.9469985312
  C        21.6669057581       13.9320547607        2.9469622754
  C        21.6704692055        5.5834216734        2.9469821279
  C        24.0411953855        9.8266757117        2.9469534999
  C        22.9626753389        7.8288013350        2.9470418509
  N        25.2671614612       13.2621061741        2.9472057632
  N        22.8268611882       13.2717979357        2.9470556800
  N        24.0232044332        2.9523525697        2.9471947277
  N        25.2442156958        9.1343532059        2.9471843195
  N        26.4234298974       11.1528632827        2.9471125089
  N        24.0492554975       11.1571838549        2.9470673165
  N        26.5524404307        2.9753448173        2.9470409575
  N        27.7761099987       13.3774833192        2.9469176292
  N        21.6698802876        7.0795144906        2.9471380136
  N        26.4240064687        7.0940279841        2.9471346839
  N        27.6013738860        9.1344624925        2.9470439791
  N        21.6717877661        2.9653641818        2.9471345646
  N        22.8601691623        4.9823496295        2.9470825150
  N        27.8213071725        4.9738854923        2.9470644935
  N        22.8870899456        9.1559902911        2.9471654835
  N        24.0859703499        7.1037625798        2.9468357429
  C        16.8116663372       14.0012182632        2.9470169586
  C        15.7367225248       16.0086762174        2.9469077724
  C        18.1055154859       20.1093042629        2.9469530508
  C        18.1018262101       24.1718730466        2.9469617763
  C        20.4689819180       16.0098049557        2.9470486496
  C        19.3924857593       14.0005490365        2.9470227753
  C        20.3761182064       20.1803843558        2.9470321801
  C        19.2975375323       22.2041927838        2.9469691475
  C        14.5354994027        1.5771894440        2.9469032919
  C        14.5355461408       17.9365495865        2.9470396049
  C        16.9102479492       22.2020413502        2.9470703638
  C        15.8303012898       20.1795920125        2.9470123166
  N        18.1030286556        0.8262799467        2.9470390298
  N        15.6975228797        0.9181175627        2.9471722504
  N        16.8849765831       15.3289913607        2.9470526032
  N        18.1045442107       21.4974075819        2.9471050347
  N        19.2763364082       23.5385486381        2.9470881599
  N        16.9285923894       23.5364332456        2.9471120969
  N        19.3210375209       15.3283983931        2.9470990017
  N        20.5070869732        0.9164697658        2.9470701933
  N        14.5359746139       19.4318588081        2.9471073727
  N        19.2614341843       19.4437941380        2.9470166428
  N        20.4403530061       21.5096738003        2.9471392741
  N        14.5358261392       15.3181288532        2.9471286061
  N        15.7241145242       17.3375559104        2.9472058902
  N        20.4832000272       17.3391549871        2.9470151278
  N        15.7664353397       21.5089667972        2.9469945974
  N        16.9478427806       19.4472281103        2.9472473069
  C        23.9541699697       13.9929095292        2.9470301090
  C        22.8719840935       16.0093189246        2.9470302442
  C        25.2557165178       20.1046108230        2.9473228092
  C        25.2404652667       24.1630370906        2.9473726493
  C        27.7501619948       15.9826488467        2.9469861868
  C        26.5831516992       14.0075059066        2.9470679299
  C        27.5547103561       20.1613951766        2.9471902463
  C        26.4414911852       22.1893692564        2.9472601787
  C        21.6678384915        1.5783515512        2.9471284354
  C        21.6710681723       17.9399505254        2.9470519919
  C        24.0471594296       22.2018626231        2.9472357451
  C        22.9681710954       20.1842007456        2.9472839690
  N        25.2653604567        0.8431578375        2.9470230196
  N        22.8298019952        0.9165954787        2.9468906802
  N        24.0180811389       15.3228427003        2.9470569740
  N        25.2415952918       21.4935338936        2.9470831965
  N        26.4133440128       23.5252173145        2.9467532918
  N        24.0631905732       23.5362420476        2.9467961299
  N        26.5575412626       15.3444238509        2.9470018080
  N        27.7613882575        1.0209644281        2.9469956951
  N        21.6724082866       19.4358755761        2.9471605945
  N        26.4221980144       19.4472603995        2.9467145258
  N        27.5875901701       21.4938702665        2.9468985612
  N        21.6699344037       15.3186959105        2.9470869992
  N        22.8598024412       17.3400178095        2.9471899406
  N        27.8234838000       17.3304855093        2.9470551724
  N        22.9008579417       21.5136435252        2.9467853279
  N        24.0891637599       19.4547072688        2.9466943484
     224
 i =        2, E =     -1830.5996863534
  C         2.5037160961        1.5847432800        2.9471550357
  C         1.2973571782        3.5695602875        2.9467687244
  C         3.7952101777        7.7870968977        2.9471497232
  C         3.8239619095       11.7433079146        2.9470020379
  C         6.2021869171        3.6337864465        2.9470464099
  C         5.1140912837        1.6505499214        2.9470616462
  C         6.0804233954        7.7621798984        2.9470223098
  C         4.9932057285        9.7898707074        2.9469081628
  C         0.0350503819       13.9461842832        2.9469618574
  C         0.0106308323        5.4160803610        2.9470184685
  C         2.6137982735        9.8188945103        2.9470037691
  C         1.4764253324        7.7850894408        2.9470391718
  N         3.8282173634       13.2764709552        2.9471594193
  N         1.2564909851       13.4206938392        2.9471952553
  N         2.5104393319        2.9610733712        2.9470662916
  N         3.8354355942        9.1367950730        2.9471141021
  N         5.0032403990       11.1260264266        2.9471736390
  N         2.6445811643       11.1461687466        2.9469971142
  N         5.0427932572        2.9779991706        2.9471300447
  N         6.2934879639       13.3411797773        2.9471006234
  N         0.2250018743        7.0318787609        2.9470226910
  N         4.9580715125        7.1094724401        2.9471778236
  N         6.1902899686        9.1942593928        2.9471295063
  N         0.1760664446        3.0579950964        2.9468671249
  N         1.3094308542        4.8949911534        2.9472049081
  N         6.2288112059        4.9437141525        2.9470870960
  N         1.4739671620        9.1194743944        2.9471680726
  N         2.6494008367        7.0876173694        2.9468906527
  C         9.6606475791        1.6152695648        2.9470445038
  C         8.5111494621        3.6403335732        2.9469122660
  C        10.9934014898        7.7856305027        2.9467324635
  C        10.9866154512       11.7222303925        2.9470917727
  C        13.3431601999        3.6452962128        2.9469654654
  C        12.2600239187        1.6070252820        2.9470945001
  C        13.2347649045        7.8020749616        2.9469663444
  C        12.1668830271        9.8375443605        2.9471326728
  C         7.4322792067       13.9405100183        2.9470368482
  C         7.4129783758        5.5173229251        2.9469940401
  C         9.7774182474        9.8648768115        2.9471136503
  C         8.6877417496        7.8238116018        2.9469678493
  N        10.9907033322       13.2513441590        2.9470817201
  N         8.5972860974       13.2358727416        2.9470619007
  N         9.7260842971        2.9679354031        2.9470618112
  N        10.9692142165        9.1306753312        2.9470707653
  N        12.1486942932       11.1373758971        2.9472319829
  N         9.7766914456       11.1256216729        2.9468859440
  N        12.2115750489        2.9646288609        2.9469990071
  N        13.3904192984       13.2832042309        2.9469820634
  N         7.5409189237        7.1057474440        2.9470664174
  N        12.1202093153        7.0659363237        2.9476316472
  N        13.2957713201        9.1508088405        2.9468237847
  N         7.3959878203        2.9663453026        2.9470299877
  N         8.6819417978        4.9956892696        2.9472003393
  N        13.3492653314        4.9577672039        2.9472648960
  N         8.7357515273        9.1385680616        2.9472626611
  N         9.8403076091        7.0719175752        2.9469982661
  C         2.4501090987       13.9812791531        2.9469923362
  C         1.2974072165       15.9742265383        2.9468487397
  C         3.7914050629       20.1250185471        2.9473454111
  C         3.8131797609       24.2469576904        2.9473340819
  C         6.1989789336       16.0364853306        2.9470880139
  C         5.1582737893       14.0497144972        2.9470153151
  C         6.0525851910       20.1587977278        2.9472266287
  C         4.9756847782       22.1866929613        2.9468858338
  C         0.0449739021        1.6179708369        2.9471597859
  C         0.0033254037       17.7875155284        2.9471004013
  C         2.6372240565       22.2043723140        2.9473567538
  C         1.4952451706       20.1835509581        2.9471011107
  N         3.8425932269        0.8745988572        2.9468915689
  N         1.2771191025        1.0448882129        2.9469588320
  N         2.4839874765       15.2913326480        2.9470768831
  N         3.8394249734       21.5074734411        2.9469397446
  N         4.9882541475       23.5472271538        2.9466650314
  N         2.6557066398       23.5524214434        2.9467757625
  N         5.0669936283       15.3097474149        2.9471209009
  N         6.2804181612        0.9786261223        2.9470512884
  N         0.2261114933       19.4069663607        2.9468902981
  N         4.9709221350       19.4855719599        2.9464778541
  N         6.1900945647       21.5533918208        2.9472554158
  N         0.1787761695       15.4371255832        2.9467373018
  N         1.3073920729       17.2866215027        2.9472123852
  N         6.2313164660       17.3372224871        2.9469392989
  N         1.4827151595       21.4866133389        2.9468964555
  N         2.6376741056       19.4650439867        2.9472468094
  C         9.6164237343       14.0136592395        2.9469999273
  C         8.5167188753       16.0377862061        2.9470023302
  C        10.9932291382       20.1289696345        2.9470879709
  C        10.9820991718       24.2289763339        2.9470758803
  C        13.3388502821       16.0405024628        2.9468016619
  C        12.3090365006       14.0045695406        2.9470146986
  C        13.2098667680       20.1955484210        2.9470942244
  C        12.1490549760       22.2276849637        2.9470722459
  C         7.4293528211        1.6154657013        2.9471579400
  C         7.4106697455       17.9097607560        2.9470756778
  C         9.7946753889       22.2578840417        2.9469641075
  C         8.7161102742       20.2173804786        2.9470589495
  N        10.9904109333        0.8320227722        2.9470194358
  N         8.6026461659        0.8761930629        2.9469982916
  N         9.7083810151       15.2959187186        2.9472179331
  N        10.9631781034       21.5042460171        2.9470329407
  N        12.1363292626       23.5482623018        2.9470159807
  N         9.7883824044       23.5464743690        2.9469226855
  N        12.2354774380       15.2923345783        2.9471445971
  N        13.3782166642        0.9204755603        2.9470431731
  N         7.5486033183       19.4971162300        2.9471038055
  N        12.1248933249       19.4454500010        2.9471621942
  N        13.2926762872       21.5077613688        2.9469580153
  N         7.3997415283       15.3325052266        2.9471319687
  N         8.6853162942       17.3877743086        2.9468891680
  N        13.3528102913       17.3434944570        2.9472987388
  N         8.7254315032       21.4962801073        2.9473166905
  N         9.8307015317       19.4480079302        2.9469817877
  C        16.7700393450        1.6050634822        2.9470287984
  C        15.7165788950        3.6476736186        2.9469957744
  C        18.1172174379        7.7810550614        2.9467164673
  C        18.0597801933       11.7219412335        2.9470588428
  C        20.5164257815        3.6438393774        2.9469566284
  C        19.3640309682        1.6073838570        2.9469457357
  C        20.3916748494        7.7767164813        2.9469637516
  C        19.2533258807        9.8847415401        2.9470269473
  C        14.5347602259       13.9104001033        2.9471778455
  C        14.5366115168        5.5582890143        2.9470148025
  C        16.8952321287        9.8401859960        2.9472272211
  C        15.8372376054        7.7999505239        2.9470006826
  N        18.0907400791       13.2508530405        2.9468066581
  N        15.6775763961       13.2799518382        2.9471207473
  N        16.8113670683        2.9595765211        2.9473052804
  N        18.0847729612        9.1256125474        2.9470948083
  N        19.2515017934       11.1255263180        2.9473647213
  N        16.9234663617       11.1343511637        2.9470993053
  N        19.3777001984        2.9655547061        2.9473195323
  N        20.4502899112       13.2480609872        2.9471074078
  N        14.5356681337        7.0575061095        2.9471403238
  N        19.2617979558        7.0672325166        2.9473106082
  N        20.3463816626        9.1512231303        2.9467519229
  N        14.5338236814        2.9589804727        2.9470113918
  N        15.7220396495        4.9596731264        2.9468811259
  N        20.4316006715        4.9695001832        2.9469051740
  N        15.7797749671        9.1523249717        2.9468679486
  N        16.9542920581        7.0692023804        2.9473597919
  C        23.9750392038        1.6307284793        2.9469322064
  C        22.8692478745        3.6127823006        2.9471116120
  C        25.2876972581        7.7739084748        2.9468214910
  C        25.2444688900       11.7418163108        2.9470513049
  C        27.9390201195        3.4812537921        2.9470986789
  C        26.6166200462        1.6053928876        2.9470285857
  C        27.6151054934        7.7283738117        2.9470190702
  C        26.4722876533        9.8251789257        2.9471433124
  C        21.6472677812       13.9138832870        2.9469140517
  C        21.6323335865        5.4915763081        2.9470577565
  C        24.0769664552        9.8023378050        2.9470591597
  C        22.9876476695        7.7829381526        2.9469675401
  N        25.2628829270       13.2728761162        2.9469842588
  N        22.8094760862       13.3168037001        2.9473119008
  N        24.0311033986        2.9636509462        2.9470096623
  N        25.2444616594        9.1339784256        2.9469876856
  N        26.4287761375       11.1625148614        2.9470602154
  N        24.0553030451       11.1365904068        2.9471819813
  N        26.6934365968        3.0006889645        2.9470442062
  N        27.8900885278       13.5774833192        2.9470333513
  N        21.6308090053        7.0898321855        2.9472475652
  N        26.4363149240        7.0762998916        2.9469862686
  N        27.6031103617        9.0995821790        2.9470037221
  N        21.6808062481        2.9624459164        2.9470864745
  N        22.8262999210        4.9072654003        2.9470978421
  N        27.8490845140        4.8719420487        2.9469735946
  N        22.9192182110        9.1726600622        2.9469337197
  N        24.1051955194        7.0869991083        2.9474759082
  C        16.7180647078       14.0041686800        2.9470475194
  C        15.7212706683       16.0457196514        2.9470426645
  C        18.1205898840       20.1246217211        2.9468957379
  C        18.0666553837       24.2406540016        2.9469037032
  C        20.5093926798       16.0462536364        2.9469673279
  C        19.4032888559       14.0047336723        2.9469470307
  C        20.3717838656       20.1690333369        2.9469617373
  C        19.2357782905       22.2819921533        2.9469896286
  C        14.5328961608        1.5827370099        2.9471795100
  C        14.5370998796       17.9386532010        2.9469644091
  C        16.9151234387       22.2331256068        2.9467826940
  C        15.8612627719       20.1925833398        2.9469412192
  N        18.0927599436        0.8281708434        2.9468523506
  N        15.6882801524        0.9177635245        2.9469420347
  N        16.7840369010       15.2862304488        2.9472913086
  N        18.0944991341       21.5018532165        2.9471424285
  N        19.2404186793       23.5465061769        2.9471565477
  N        16.9367531095       23.5476225020        2.9470858434
  N        19.3986978230       15.2945257725        2.9471734372
  N        20.4442918526        0.8892402233        2.9470835857
  N        14.5340925799       19.4404839902        2.9470793934
  N        19.2728954442       19.4393342479        2.9474149527
  N        20.3548758835       21.5090385082        2.9468613494
  N        14.5336185933       15.3233180413        2.9470828453
  N        15.7208516933       17.3456701760        2.9468700392
  N        20.4301876887       17.3649121237        2.9470954809
  N        15.7869271881       21.5130306138        2.9474544125
  N        16.9543514298       19.4499625538        2.9470709758
  C        23.9345579270       14.0309555343        2.9469048996
  C        22.8683912809       16.0108742596        2.9469427661
  C        25.2875383843       20.1138276913        2.9476371491
  C        25.2593949541       24.2175886843        2.9472585102
  C        27.9497992887       15.8762779406        2.9471780811
  C        26.6691641258       13.9970005008        2.9471188297
  C        27.5775320171       20.1431900819        2.9478838238
  C        26.4465772664       22.2049089773        2.9472003647
  C        21.6490814494        1.5922292930        2.9469022980
  C        21.6350080034       17.8822704202        2.9470054565
  C        24.0963004082       22.1948358819        2.9471244551
  C        23.0154347844       20.1778501648        2.9469378147
  N        25.2433086243        0.8748561576        2.9470577939
  N        22.8205981106        0.9521857768        2.9472490584
  N        24.0062645020       15.2991068959        2.9473392928
  N        25.2397704584       21.5007644046        2.9465626067
  N        26.4193959512       23.5552257042        2.9471436654
  N        24.0675693833       23.5511966193        2.9467443832
  N        26.7260058409       15.3397597459        2.9468697553
  N        27.8838953560        1.2041174858        2.9469479416
  N        21.6271446161       19.4807238964        2.9470713063
  N        26.4474154522       19.4558638704        2.9453287099
  N        27.5938859783       21.4730861419        2.9464440914
  N        21.6773864894       15.3274683849        2.9470945855
  N        22.8250178062       17.3011252058        2.9469050628
  N        27.8578553929       17.2483157610        2.9472355704
  N        22.9266352099       21.5336225287        2.9475022390
  N        24.0954698083       19.4651809805        2.9477568366
     224
 i =        3, E =     -1850.5736747952
  C         2.4624233454        1.5458950270        2.9471311012
  C         1.2503467079        3.5192241783        2.9467443317
  C         3.7841113736        7.8075799973        2.9470060044
  C         3.8097898638       11.7253985188        2.9470062911
  C         6.2385673472        3.5921300299        2.9471414197
  C         5.1322304883        1.7212196730        2.9471349628
  C         6.0631880774        7.6913257371        2.9469852423
  C         4.9332645716        9.7664968901        2.9470017401
  C         0.0931944148       14.0138287636        2.9471799432
  C         0.0171169516        5.4467887475        2.9470564220
  C         2.6027498441        9.8118428910        2.9470076754
  C         1.4477709669        7.7707360255        2.9470307076
  N         3.8204450446       13.2814173158        2.9471478968
  N         1.0564909851       13.5635613396        2.9474597830
  N         2.4455498741        2.9499656386        2.9471363133
  N         3.8413208896        9.1256329554        2.9471306691
  N         4.9876274716       11.1181428332        2.9471269031
  N         2.6421196008       11.1350893199        2.9469823761
  N         5.0457386017        2.9903193981        2.9470722419
  N         6.3628815803       13.4424044247        2.9469093020
  N         0.2068065614        6.9714615952        2.9470462141
  N         4.9292266366        7.1397475818        2.9472130806
  N         6.2166698580        9.2217519643        2.9470897048
  N         0.1705060449        3.0168064912        2.9469549237
  N         1.1787265449        4.7670596340        2.9471580210
  N         6.2816253007        4.8780013234        2.9469245457
  N         1.4577824345        9.0968414174        2.9470681886
  N         2.6629077889        7.0691138975        2.9469415095
  C         9.6235545231        1.6166152010        2.9470174247
  C         8.4929245096        3.6167016466        2.9468477253
  C        11.0354914069        7.8119278546        2.9468170420
  C        11.0796012172       11.6552430815        2.9470991140
  C        13.3578999919        3.6139867118        2.9468760690
  C        12.2750124967        1.5728210879        2.9470541216
  C        13.1915843893        7.7445727783        2.9469935847
  C        12.1792676243        9.8387989660        2.9471124726
  C         7.4754708399       13.9374610550        2.9470552864
  C         7.4295728961        5.4528518990        2.9470334506
  C         9.8134493651        9.8824589187        2.9471007802
  C         8.6570576118        7.7972611499        2.9470149129
  N        10.9681657620       13.2616079318        2.9471237548
  N         8.6066893402       13.2035010295        2.9471178571
  N         9.7159017558        2.9554211549        2.9470311486
  N        10.9848582531        9.1205484964        2.9470772550
  N        12.1209551842       11.1141419060        2.9469626151
  N         9.8087629208       11.0701884063        2.9471254366
  N        12.2541610386        2.9733287742        2.9470607274
  N        13.3890720502       13.2792177529        2.9469814331
  N         7.4888404152        7.1773059260        2.9470984142
  N        12.1457886166        6.9992034904        2.9472033831
  N        13.2767811549        9.1171320361        2.9471093527
  N         7.4073422387        2.9779043868        2.9470983005
  N         8.6942172192        5.0286442354        2.9471455302
  N        13.3715005674        4.9343653226        2.9472752037
  N         8.7101606233        9.0976826155        2.9469319930
  N         9.8994854175        7.0642874164        2.9472687240
  C         2.3759851306       13.9785707239        2.9467718837
  C         1.2404108691       15.9304116355        2.9467679848
  C         3.7678306011       20.1692940723        2.9471909915
  C         3.7880436165       24.3066869439        2.9469175266
  C         6.2349571916       16.0587668244        2.9471513213
  C         5.1981385203       14.1333738446        2.9470535711
  C         6.0039321484       20.1462600546        2.9471564035
  C         4.9031100560       22.1700363288        2.9469091225
  C         0.0749007181        1.6872814502        2.9471592338
  C        -0.0097835897       17.8136405205        2.9470836667
  C         2.6554439904       22.2376914027        2.9472369369
  C         1.4835091071       20.2286779669        2.9470087971
  N         3.8239796605        0.8043483738        2.9469586235
  N         1.1092656182        1.1530817376        2.9469360250
  N         2.3988612791       15.3362187628        2.9472421797
  N         3.8466015288       21.5083484666        2.9471285155
  N         4.9715832534       23.5887206868        2.9467744571
  N         2.6662184240       23.5722428874        2.9470185009
  N         5.0790087276       15.3515143814        2.9470793921
  N         6.3312268103        1.0508912440        2.9470896422
  N         0.2178535155       19.3140279763        2.9470385662
  N         4.8937016655       19.5462640499        2.9464396681
  N         6.1939593362       21.6088130302        2.9471292857
  N         0.1517721144       15.4346063839        2.9467152067
  N         1.1783999521       17.1878103210        2.9470285227
  N         6.2666358468       17.3166569534        2.9468527313
  N         1.4907282283       21.5138012023        2.9469010302
  N         2.6698244418       19.4587764070        2.9475023201
  C         9.5573863280       14.0447611437        2.9469913562
  C         8.4956382899       16.0693959046        2.9470173240
  C        11.0406150355       20.1786774779        2.9471748016
  C        11.0690266053       24.2988025362        2.9471555899
  C        13.3610438253       16.0654461659        2.9468467039
  C        12.3601324149       13.9998522720        2.9469991585
  C        13.1363802827       20.2048441460        2.9471141082
  C        12.1545215950       22.2646817587        2.9471184242
  C         7.4753468990        1.6638626171        2.9471098324
  C         7.4338314349       17.8661595715        2.9470576661
  C         9.8239213407       22.3199186615        2.9469800426
  C         8.7179935117       20.2540085643        2.9471652501
  N        10.9529161775        0.7692665531        2.9470430634
  N         8.6139096378        0.8230857377        2.9470034157
  N         9.6788328457       15.3078542551        2.9470095524
  N        10.9680961339       21.5119949725        2.9469721986
  N        12.1067127360       23.5657389046        2.9469345121
  N         9.8117315158       23.5658774024        2.9468739286
  N        12.3029036326       15.3314820197        2.9471369822
  N        13.3629526854        0.8941818144        2.9470374895
  N         7.4892888860       19.5375186271        2.9470939394
  N        12.1250395030       19.4184325685        2.9471370883
  N        13.2560460912       21.5035674458        2.9470059661
  N         7.4089939099       15.3313961847        2.9471894632
  N         8.7052696669       17.4505679152        2.9470137798
  N        13.3688274110       17.3427940927        2.9472352578
  N         8.7405719696       21.4920264026        2.9473506301
  N         9.9145436215       19.4802825556        2.9467907236
  C        16.7153374884        1.5822468307        2.9470075825
  C        15.6708690826        3.6217503381        2.9470075483
  C        18.0703937028        7.8184115870        2.9468290479
  C        17.9800619427       11.6664224757        2.9470554509
  C        20.5749526363        3.6213213188        2.9469947850
  C        19.3618310210        1.5991865542        2.9469529709
  C        20.3847107400        7.7283673532        2.9469541455
  C        19.1801309667        9.9025111344        2.9470530335
  C        14.5117606297       13.8435666850        2.9471319366
  C        14.5483249857        5.5649692329        2.9469964291
  C        16.8270886158        9.8352025592        2.9471108769
  C        15.8668860742        7.7565355146        2.9469986867
  N        18.1466050728       13.2698955817        2.9469470755
  N        15.7239685265       13.2935607634        2.9471324902
  N        16.7388131906        2.9341638770        2.9472135311
  N        18.0428874693        9.1057792850        2.9471123238
  N        19.2370241864       11.0868689466        2.9472715360
  N        17.0023859551       11.1276710411        2.9470074073
  N        19.4476527397        2.9573179586        2.9472445942
  N        20.4631693588       13.2210038162        2.9470389953
  N        14.5521366352        7.0647748155        2.9471184621
  N        19.2719720375        7.0341170862        2.9474418181
  N        20.4042534418        9.1611516654        2.9467625746
  N        14.5277740539        2.9492712346        2.9470351509
  N        15.7123743075        4.9545941559        2.9469200186
  N        20.3967617453        4.9834303432        2.9468736938
  N        15.8005260359        9.1283506613        2.9471274238
  N        16.9334622652        7.0097304637        2.9470763992
  C        23.9713785496        1.6590993247        2.9468866230
  C        22.8396636606        3.5456325015        2.9470366204
  C        25.3182436335        7.8384684520        2.9469215899
  C        25.2247865076       11.7156382704        2.9471407360
  C        27.8955623510        3.5160866061        2.9468347391
  C        26.7160060467        1.5579147061        2.9470280236
  C        27.6366276768        7.6691951380        2.9469853833
  C        26.4849780102        9.8140819639        2.9470860398
  C        21.6129833691       13.8966537143        2.9469728254
  C        21.6383719790        5.4535593282        2.9470430480
  C        24.1323112064        9.7910962273        2.9470946489
  C        23.0296630691        7.6920175357        2.9470107424
  N        25.2803728433       13.2764769508        2.9470025541
  N        22.7473272160       13.4039805097        2.9472249441
  N        24.0329864023        2.9565884435        2.9471415726
  N        25.2432613684        9.1173936470        2.9470109628
  N        26.4127466227       11.1866322655        2.9470252850
  N        24.0615916035       11.1581085964        2.9469768302
  N        26.8624346489        3.0303310582        2.9470384560
  N        27.9588605471       13.4855250386        2.9469123020
  N        21.5953077550        7.0950627839        2.9471805781
  N        26.4254792238        7.0359526013        2.9469298142
  N        27.6465515487        9.0704594692        2.9470235475
  N        21.6725283186        2.9771915793        2.9470869718
  N        22.7661450928        4.8034809835        2.9470258535
  N        27.9231282934        4.7218157355        2.9470100650
  N        22.9361570228        9.1716977801        2.9470407864
  N        24.1301587913        7.1007011350        2.9473638707
  C        16.6713956812       14.0157035117        2.9470396974
  C        15.6688904737       16.0795350408        2.9471139347
  C        18.0716251285       20.1820256495        2.9470448349
  C        17.9798271463       24.3295802566        2.9469469812
  C        20.5700752101       16.0885768073        2.9470212790
  C        19.4392612492       14.0341479343        2.9469907721
  C        20.3498244622       20.1760947361        2.9470157965
  C        19.1882269017       22.3343391597        2.9470747553
  C        14.5071232508        1.5606822034        2.9471811868
  C        14.5489389081       17.9627197814        2.9469833815
  C        16.8570226232       22.2659522987        2.9468833656
  C        15.9156705986       20.2082781231        2.9470111651
  N        18.1441321699        0.7666831885        2.9469181356
  N        15.7472563805        0.9083164352        2.9469566357
  N        16.7023904593       15.3046853336        2.9471528700
  N        18.0617136221       21.4929077262        2.9471040475
  N        19.2373225223       23.5771207899        2.9470499535
  N        17.0144520561       23.5820580706        2.9469867654
  N        19.4946021331       15.3226448786        2.9469807413
  N        20.4491897122        0.8483668340        2.9471231506
  N        14.5517725674       19.4385524259        2.9471103516
  N        19.2565799993       19.4254851028        2.9472967109
  N        20.3816189231       21.5407307695        2.9469318102
  N        14.5291013949       15.3007076295        2.9470771020
  N        15.7209688202       17.3630641216        2.9469169150
  N        20.3714791855       17.4233490132        2.9471316668
  N        15.8234646901       21.5177338534        2.9472974272
  N        16.9632485378       19.4314542318        2.9469253755
  C        23.8995623903       14.0839155879        2.9469911874
  C        22.8374819700       15.9932031162        2.9470692446
  C        25.3254038058       20.2046570558        2.9469966412
  C        25.2481180454       24.2781546720        2.9467461478
  C        27.9397874573       15.8491646034        2.9473627958
  C        26.7772271548       13.9921192566        2.9470855321
  C        27.5590713353       20.1653648804        2.9469520352
  C        26.4269525921       22.2301440909        2.9468608426
  C        21.6152577993        1.6269835095        2.9468867172
  C        21.6209279635       17.8507653037        2.9469946208
  C        24.1552202762       22.1974092475        2.9469003894
  C        23.0883781290       20.1488264859        2.9468383599
  N        25.2744441963        0.8278265931        2.9470637422
  N        22.7767110927        1.0044442392        2.9472613908
  N        24.0006117382       15.3157713499        2.9470576963
  N        25.2373549630       21.4927287303        2.9469803342
  N        26.3971340651       23.6065113254        2.9472708029
  N        24.0742459607       23.5999709111        2.9471101545
  N        26.8846770653       15.4273166135        2.9466176865
  N        27.9787033371        1.1939788027        2.9470221216
  N        21.5980392196       19.4648126532        2.9470430336
  N        26.4252042799       19.4358164882        2.9467925602
  N        27.6093534915       21.4914207175        2.9469683756
  N        21.6647481803       15.3362151354        2.9471399673
  N        22.7586829985       17.2066064794        2.9469748143
  N        27.9184859537       17.0915270660        2.9470523656
  N        22.9758958510       21.5497181553        2.9473211324
  N        24.1734703274       19.5110847313        2.9475115420
     224
 i =        1, E =     -1809.3137571615
  C         2.3890999439        1.7311848497        2.9472489429
  C         1.4276089731        3.6338277527        2.9470118225
  C         3.8336672168        7.8103576642        2.9465808299
  C         3.8327153530       11.5776574429        2.9470867867
  C         6.2371961021        3.6360995911        2.9470580947
  C         5.2776550614        1.7323820708        2.9476208224
  C         5.9567260228        7.9095100687        2.9471644416
  C         4.9951584174        9.8112027305        2.9458987692
  C         0.2645804169       13.9869608407        2.9500596499
  C         0.2654699213        5.4012007635        2.9468017284
  C         2.6716917083        9.8104198653        2.9482983826
  C         1.7110386272        7.9085717846        2.9474028553
  N         3.8328595660       13.2459067534        2.9462294028
  N         1.3795815506       13.2260026308        2.9482227808
  N         2.6317792892        3.0280817323        2.9464277627
  N         3.8333072919        9.1460147988        2.9473896822
  N         5.0830333072       11.1484818529        2.9474078852
  N         2.5825641796       11.1479463403        2.9502109768
  N         5.0338594535        3.0289608801        2.9476199797
  N         6.2871427204       13.2262134308        2.9469596583
  N         0.2652972258        7.0695943143        2.9460569311
  N         4.9486524105        7.0489648372        2.9458289836
  N         6.1994853734        9.2059761706        2.9511234846
  N         0.2650408866        2.9697708994        2.9463134274
  N         1.5155226788        4.9710828141        2.9516152717
  N         6.1494087355        4.9732377519        2.9476747757
  N         1.4672004752        9.2048537691        2.9457693331
  N         2.7193679581        7.0488636395        2.9508902814
  C         9.5233181232        1.7320713837        2.9472644261
  C         8.5636181297        3.6365616862        2.9450319619
  C        10.9675111910        7.8113519265        2.9450562945
  C        10.9660182997       11.5782632766        2.9481270730
  C        13.3732235328        3.6339979312        2.9457166453
  C        12.4125726083        1.7310732026        2.9470117226
  C        13.0905614940        7.9083675001        2.9474624657
  C        12.1298972435        9.8122318129        2.9500325759
  C         7.4011463277       13.9884506729        2.9487557353
  C         7.3991118101        5.4027901924        2.9467788474
  C         9.8053366693        9.8118227948        2.9468598108
  C         8.8443851450        7.9092967194        2.9466465096
  N        10.9677902382       13.2456188855        2.9475022644
  N         8.5144144528       13.2247509098        2.9470836375
  N         9.7663119923        3.0288149949        2.9511380072
  N        10.9675573062        9.1472711968        2.9501681880
  N        12.2168693424       11.1496577154        2.9486643707
  N         9.7159345219       11.1486136064        2.9461661679
  N        12.1690081628        3.0275502991        2.9503393901
  N        13.4215644777       13.2259070385        2.9484911741
  N         7.4000511677        7.0700763513        2.9503354130
  N        12.0813281412        7.0493058992        2.9516290116
  N        13.3330272201        9.2049286162        2.9426819389
  N         7.4003896534        2.9716905829        2.9492062129
  N         8.6494043262        4.9740233731        2.9468480842
  N        13.2842682279        4.9712398216        2.9493904622
  N         8.6012613447        9.2054274801        2.9489931392
  N         9.8528609987        7.0497603452        2.9456316396
  C         2.3883764519       14.0860036770        2.9476662357
  C         1.4259160684       15.9881910442        2.9450197925
  C         3.8327560042       20.1654243205        2.9471733508
  C         3.8321888480       23.9312877235        2.9474898474
  C         6.2400421345       15.9874772023        2.9483459164
  C         5.2784212199       14.0856181063        2.9472890343
  C         5.9554984105       20.2609956152        2.9474970905
  C         4.9947902214       22.1644947144        2.9468713242
  C         0.2661230331        1.6336685712        2.9472988537
  C         0.2659331911       17.7552456434        2.9467897325
  C         2.6700759130       22.1655772689        2.9473813605
  C         1.7107080265       20.2617789291        2.9470658668
  N         3.8334294929        0.8922387174        2.9469258001
  N         1.3802394736        0.8713739599        2.9507899515
  N         2.6300597532       15.3828981569        2.9483700323
  N         3.8319871444       21.5012229844        2.9492215033
  N         5.0823804028       23.5018619059        2.9456290470
  N         2.5816402016       23.5027977639        2.9495846005
  N         5.0353484988       15.3822617388        2.9510479871
  N         6.2861811087        0.8727811811        2.9494246771
  N         0.2659226395       19.4229257277        2.9490408804
  N         4.9462526986       19.4024275464        2.9453570608
  N         6.1982014222       21.5576966077        2.9495402637
  N         0.2634278762       15.3232744313        2.9475832331
  N         1.5158115243       17.3253647688        2.9500291098
  N         6.1489868928       17.3245446472        2.9438506154
  N         1.4665100309       21.5583466915        2.9460088650
  N         2.7192562534       19.4022915132        2.9504878707
  C         9.5231179741       14.0840571075        2.9471549519
  C         8.5648242018       15.9889518824        2.9442614261
  C        10.9684623014       20.1642433817        2.9444770904
  C        10.9665697603       23.9317941706        2.9481495146
  C        13.3716201411       15.9892699221        2.9467274680
  C        12.4124325923       14.0846942567        2.9471624261
  C        13.0910957265       20.2615635289        2.9472127316
  C        12.1304784323       22.1656485334        2.9481390793
  C         7.4004844396        1.6345712036        2.9497113375
  C         7.3987635239       17.7539374000        2.9470905799
  C         9.8064073063       22.1639611545        2.9488429626
  C         8.8451167907       20.2611356592        2.9467505575
  N        10.9673977650        0.8926708100        2.9476745774
  N         8.5147117356        0.8724008785        2.9437692993
  N         9.7674988597       15.3807380619        2.9475163547
  N        10.9685793394       21.5000527797        2.9489367288
  N        12.2173999039       23.5030001477        2.9502068904
  N         9.7167677962       23.5010718468        2.9451496151
  N        12.1685236923       15.3811602465        2.9503865639
  N        13.4218450125        0.8723298782        2.9473943868
  N         7.3999697981       19.4220773428        2.9493354750
  N        12.0821652937       19.4014933850        2.9511854075
  N        13.3339443545       21.5585318421        2.9433985210
  N         7.4026512703       15.3245197656        2.9486326462
  N         8.6498435277       17.3263166083        2.9505049242
  N        13.2839081347       17.3263237014        2.9464672447
  N         8.6020376225       21.5576993147        2.9495322667
  N         9.8543240443       19.4022933004        2.9477347358
  C        16.6599412231        1.7319956140        2.9479738786
  C        15.6984390568        3.6355499495        2.9478471205
  C        18.1037678397        7.8121834123        2.9450607365
  C        18.1024294759       11.5782611393        2.9476805599
  C        20.5068047143        3.6350481374        2.9463734088
  C        19.5474478954        1.7310282945        2.9473800834
  C        20.2261796917        7.9073810215        2.9464563907
  C        19.2662512166        9.8114101501        2.9448747314
  C        14.5359843038       13.9873971001        2.9493579744
  C        14.5343288116        5.4011057321        2.9470229784
  C        16.9412245862        9.8121839413        2.9511300855
  C        15.9804097369        7.9092912522        2.9479711559
  N        18.1034153165       13.2458368894        2.9466063368
  N        15.6501190757       13.2255315537        2.9457872406
  N        16.9022500598        3.0287176112        2.9471274118
  N        18.1032942828        9.1480822241        2.9480742853
  N        19.3526266148       11.1488262997        2.9487634011
  N        16.8520083228       11.1493736306        2.9482093534
  N        19.3033263739        3.0274784764        2.9456657163
  N        20.5560725855       13.2252015886        2.9483710017
  N        14.5353147838        7.0692808128        2.9478444906
  N        19.2170152873        7.0483547770        2.9475205293
  N        20.4694629483        9.2040462837        2.9496024965
  N        14.5360675456        2.9701609093        2.9459110577
  N        15.7852168162        4.9725156027        2.9492072631
  N        20.4192340155        4.9719213266        2.9494648157
  N        15.7369424181        9.2057748126        2.9437827623
  N        16.9892452310        7.0503531207        2.9509977777
  C        23.7935524673        1.7308371452        2.9474403063
  C        22.8332093560        3.6351101487        2.9462067444
  C        25.2381757521        7.8121407675        2.9489408115
  C        25.2368802639       11.5793794010        2.9470647118
  C        27.6434596588        3.6350355823        2.9464092489
  C        26.6821103491        1.7319616236        2.9472289464
  C        27.3610294478        7.9092346267        2.9478272148
  C        26.3993444647        9.8123433664        2.9491974272
  C        21.6712734946       13.9852884262        2.9465345161
  C        21.6698175042        5.4007410279        2.9472616990
  C        24.0746364230        9.8124966185        2.9435397144
  C        23.1155647633        7.9085142334        2.9468798766
  N        25.2374683018       13.2464996644        2.9489334784
  N        22.7862329268       13.2241822307        2.9492133198
  N        24.0363780416        3.0274597144        2.9518895972
  N        25.2368318333        9.1479764713        2.9499358347
  N        26.4869122650       11.1496794680        2.9441261109
  N        23.9867621178       11.1497074344        2.9498448702
  N        26.4392098342        3.0286389455        2.9516453120
  N        27.6905955037       13.2247535842        2.9457411009
  N        21.6706591364        7.0686168116        2.9510367352
  N        26.3520732810        7.0496215070        2.9475288270
  N        27.6028184483        9.2060023806        2.9489727638
  N        21.6698533103        2.9717488396        2.9501603786
  N        22.9205983438        4.9722396093        2.9436083421
  N        27.5548104051        4.9722516252        2.9470684501
  N        22.8713496661        9.2050107152        2.9489296230
  N        24.1245058782        7.0494494841        2.9457522847
  C        16.6588315950       14.0848796374        2.9480507123
  C        15.6969277196       15.9880099558        2.9457586210
  C        18.1027181914       20.1651541798        2.9460180546
  C        18.1037088877       23.9313789753        2.9475435371
  C        20.5093876634       15.9873101235        2.9492452321
  C        19.5480760318       14.0857470030        2.9469328060
  C        20.2261080434       20.2627057339        2.9473282315
  C        19.2637892961       22.1656363759        2.9477369269
  C        14.5362700153        1.6335717831        2.9471122622
  C        14.5344653283       17.7549445806        2.9472012390
  C        16.9380159422       22.1663619028        2.9480413087
  C        15.9804508358       20.2609450864        2.9474375416
  N        18.1028794424        0.8917485592        2.9471056837
  N        15.6512891017        0.8723747790        2.9502939425
  N        16.9004524486       15.3814562674        2.9490175521
  N        18.1004038483       21.5017875260        2.9501925440
  N        19.3539261663       23.5027881119        2.9452480395
  N        16.8527836877       23.5036968516        2.9504421079
  N        19.3048088376       15.3822618631        2.9502265084
  N        20.5567817524        0.8729843556        2.9491589170
  N        14.5350506670       19.4225729982        2.9503559041
  N        19.2173547504       19.4029577646        2.9441611398
  N        20.4675318740       21.5594426073        2.9492636390
  N        14.5338824196       15.3239569762        2.9483003639
  N        15.7843925054       17.3251071965        2.9475400888
  N        20.4204165408       17.3247308371        2.9449152824
  N        15.7355031817       21.5572507056        2.9433731052
  N        16.9892092017       19.4022193681        2.9517675486
  C        23.7939676560       14.0853003868        2.9471696133
  C        22.8335139789       15.9880142519        2.9453056526
  C        25.2392882362       20.1632721388        2.9452069371
  C        25.2358681833       23.9312524899        2.9474759167
  C        27.6416770216       15.9887903728        2.9461292103
  C        26.6823946957       14.0845846354        2.9474102568
  C        27.3616467035       20.2613793402        2.9473113644
  C        26.4015883126       22.1653924943        2.9479719033
  C        21.6703942256        1.6354756119        2.9495099003
  C        21.6697723284       17.7556197709        2.9475505001
  C        24.0776055154       22.1649212051        2.9480609010
  C        23.1156736058       20.2634432023        2.9470309592
  N        25.2378959683        0.8922393447        2.9473117451
  N        22.7840300869        0.8726579324        2.9436685846
  N        24.0371675400       15.3818617774        2.9455526623
  N        25.2396194721       21.4995843663        2.9481809348
  N        26.4866778592       23.5027998091        2.9488255618
  N        23.9857030995       23.5020006605        2.9474036494
  N        26.4387840967       15.3809935336        2.9520368585
  N        27.6910286016        0.8728047319        2.9464226385
  N        21.6705488056       19.4234797625        2.9484095197
  N        26.3533160648       19.4009252245        2.9494589945
  N        27.6046413926       21.5580098693        2.9461139588
  N        21.6714297113       15.3218179935        2.9475000323
  N        22.9196147101       17.3255297824        2.9519586485
  N        27.5555985319       17.3260993651        2.9459118101
  N        22.8727357488       21.5599873813        2.9490767881
  N        24.1239409212       19.4029310676        2.9480296691
     224
 i =        2, E =     -1821.0297948571
  C         2.2220229856        1.8204695482        2.9475126857
  C         1.3798461399        3.6077056798        2.9470594206
  C         3.8347851315        7.8829835186        2.9462287872
  C         3.8323009896       11.3779871530        2.9471958019
  C         6.2833123413        3.6129085467        2.9471706985
  C         5.4453473890        1.8228201862        2.9482084860
  C         5.7898776270        8.0003247086        2.9473493615
  C         4.9476976317        9.7862345785        2.9448966496
  C         0.2636698122       14.0593488554        2.9528834198
  C         0.2656015026        5.2016258264        2.9466330686
  C         2.7203247194        9.7843787989        2.9495029863
  C         1.8795655696        7.9983680496        2.9478090022
  N         3.8326820857       13.2366003115        2.9455869333
  N         1.3271580769       13.1898976801        2.9494418228
  N         2.6385337235        3.0797660159        2.9459783347
  N         3.8339838104        9.1556787649        2.9477871452
  N         5.1418213342       11.1278093859        2.9478193080
  N         2.5230689538       11.1264373983        2.9532740185
  N         5.0269328023        3.0814867294        2.9482145211
  N         6.3405392000       13.1906710145        2.9469999339
  N         0.2649959498        7.0604472342        2.9452132191
  N         4.8980615545        7.0124287045        2.9447743059
  N         6.2064138223        9.2587602078        2.9549966681
  N         0.2645995528        2.9796334018        2.9457311590
  N         1.5743638241        4.9491935498        2.9559588118
  N         6.0888142974        4.9541514796        2.9483586647
  N         1.4614110455        9.2564815041        2.9447187372
  N         2.7722451819        7.0127456027        2.9545643686
  C         9.3555754431        1.8220737168        2.9475035875
  C         8.5168307166        3.6139350048        2.9432933335
  C        10.9670359883        7.8851495081        2.9432971259
  C        10.9639089255       11.3791282898        2.9492025218
  C        13.4207933629        3.6081228221        2.9445699616
  C        12.5803007511        1.8200890672        2.9470402319
  C        12.9225440635        7.9983045524        2.9479042614
  C        12.0816861438        9.7883999516        2.9528528722
  C         7.4023075400       14.0626674648        2.9504302067
  C         7.3975094536        5.2047562180        2.9465499418
  C         9.8521804115        9.7876064460        2.9467684304
  C         9.0114054858        8.0000733612        2.9463076139
  N        10.9678513418       13.2358445844        2.9480553973
  N         8.4620601088       13.1873464558        2.9472353002
  N         9.7721022264        3.0811126096        2.9549877844
  N        10.9669758849        9.1583249086        2.9531537420
  N        12.2745055626       11.1301982819        2.9503103768
  N         9.6546188357       11.1281806473        2.9454355067
  N        12.1623701556        3.0786111687        2.9534913143
  N        13.4741013270       13.1896633873        2.9499410618
  N         7.3998288490        7.0613787831        2.9535317000
  N        12.0282583845        7.0137531453        2.9559809868
  N        13.3381011425        9.2569838860        2.9387496945
  N         7.4002267822        2.9841039865        2.9513124210
  N         8.7072240477        4.9558070658        2.9467427793
  N        13.2238246344        4.9496232508        2.9516477373
  N         8.5942618368        9.2578703820        2.9508803577
  N         9.9040856709        7.0143397357        2.9443925435
  C         2.2203887877       14.1766340110        2.9483162166
  C         1.3761248974       15.9632988293        2.9432359067
  C         3.8324503886       20.2397914923        2.9473501074
  C         3.8312299267       23.7316589267        2.9479791810
  C         6.2895130826       15.9619224853        2.9496370042
  C         5.4470789459       14.1756878307        2.9475614506
  C         5.7873351179       20.3500745360        2.9479929019
  C         4.9467226572       22.1391584908        2.9467434082
  C         0.2669068382        1.7060123466        2.9476083716
  C         0.2660105427       17.5563175270        2.9466022276
  C         2.7166294810       22.1415307700        2.9477838705
  C         1.8791175441       20.3513274466        2.9471633617
  N         3.8339220341        0.8824691095        2.9469276320
  N         1.3287126474        0.8340507417        2.9543719401
  N         2.6345538364       15.4358834497        2.9496965331
  N         3.8309117863       21.5127164908        2.9513148193
  N         5.1403995637       23.4808350096        2.9444100921
  N         2.5209765912       23.4829499682        2.9520462093
  N         5.0303005353       15.4345095870        2.9548310429
  N         6.3383929478        0.8374083040        2.9517645111
  N         0.2664623766       19.4137233076        2.9509953021
  N         4.8929990046       19.3664815578        2.9438918454
  N         6.2038673638       21.6090198696        2.9519608690
  N         0.2611850221       15.3333984868        2.9481750392
  N         1.5745040194       17.3045997161        2.9528823919
  N         6.0884242373       17.3030950957        2.9409986077
  N         1.4598012227       21.6099802750        2.9451500076
  N         2.7718916335       19.3656585596        2.9537778764
  C         9.3551208857       14.1726338478        2.9472753823
  C         8.5196914122       15.9649953589        2.9417952732
  C        10.9694103875       20.2372231272        2.9422087012
  C        10.9651565254       23.7324400993        2.9492466287
  C        13.4170927226       15.9655331309        2.9464842151
  C        12.5801743728       14.1739249370        2.9473643193
  C        12.9234789079       20.3510225850        2.9474261372
  C        12.0832337151       22.1415217646        2.9492087162
  C         7.4006751449        1.7085908534        2.9522172653
  C         7.3969565185       17.5539374000        2.9471372512
  C         9.8544440528       22.1378271796        2.9505515967
  C         9.0130567216       20.3502133311        2.9465304625
  N        10.9669338518        0.8830694773        2.9484005808
  N         8.4624252594        0.8364296259        2.9408441423
  N         9.7750768697       15.4315416300        2.9480209955
  N        10.9693350474       21.5102436607        2.9507727774
  N        12.2758058269       23.4831964143        2.9532603819
  N         9.6565501342       23.4790366429        2.9434966178
  N        12.1611729578       15.4323587374        2.9535823044
  N        13.4748344950        0.8363359039        2.9478095649
  N         7.3995892448       19.4123936927        2.9516324780
  N        12.0301373722       19.3639220569        2.9551188622
  N        13.3403046449       21.6104678131        2.9401437297
  N         7.4051056697       15.3360847311        2.9502198643
  N         8.7080164748       17.3067462787        2.9537803924
  N        13.2230520987       17.3066150578        2.9460368065
  N         8.5956052995       21.6088771652        2.9519274634
  N         9.9072854414       19.3659992635        2.9484113216
  C        16.4936869950        1.8222377517        2.9489287650
  C        15.6517879475        3.6116172667        2.9486428842
  C        18.1048946136        7.8869144381        2.9433268963
  C        18.1021332061       11.3789628991        2.9483342738
  C        20.5526194806        3.6105727675        2.9458474527
  C        19.7151125624        1.8201305823        2.9477413412
  C        20.0586674251        7.9958958298        2.9459516621
  C        19.2201598001        9.7863556679        2.9429274111
  C        14.5365170798       14.0604226549        2.9515399302
  C        14.5328885656        5.2014497322        2.9470604788
  C        16.9893649093        9.7882644099        2.9549479207
  C        16.1486009307        7.9997287860        2.9488981698
  N        18.1038107806       13.2362662554        2.9463060406
  N        15.5983066664       13.1893532590        2.9447568879
  N        16.9095656962        3.0811533767        2.9473504755
  N        18.1039078429        9.1599863667        2.9491295393
  N        19.4113707172       11.1281508011        2.9504265459
  N        16.7920112497       11.1296459400        2.9494325718
  N        19.2958131436        3.0785875303        2.9444633877
  N        20.6084031177       13.1884805301        2.9496999735
  N        14.5352411114        7.0598806291        2.9486890189
  N        19.1645819570        7.0113747695        2.9479956243
  N        20.4766620723        9.2547246461        2.9520445909
  N        14.5369629691        2.9805816754        2.9449591173
  N        15.8436243315        4.9525632984        2.9513247474
  N        20.3589343685        4.9513213623        2.9518160544
  N        15.7311402796        9.2582396945        2.9409325292
  N        17.0422476509        7.0154938164        2.9547484647
  C        23.6258626286        1.8197737695        2.9478651195
  C        22.7861127786        3.6107877883        2.9455245451
  C        25.2386892391        7.8868253328        2.9507648929
  C        25.2355987930       11.3811996803        2.9471244468
  C        27.6912532394        3.6105169462        2.9458895200
  C        26.8495531949        1.8220309857        2.9474446470
  C        27.1933246553        7.9998153703        2.9486296743
  C        26.3507815921        9.7886851384        2.9512565727
  C        21.6726291461       14.0560402583        2.9461321221
  C        21.6691901096        5.2008669541        2.9474972771
  C        24.1208050106        9.7888345278        2.9403918345
  C        23.2838752779        7.9984676428        2.9467728508
  N        25.2371561850       13.2374552473        2.9508430773
  N        22.7357857834       13.1859908943        2.9513261557
  N        24.0425448163        3.0785599949        2.9564469747
  N        25.2357214733        9.1598221470        2.9527044477
  N        26.5447085858       11.1302994313        2.9415363264
  N        23.9261894460       11.1301925023        2.9524862217
  N        26.4328698047        3.0809094812        2.9560222891
  N        27.7419444531       13.1875938836        2.9446381261
  N        21.6710407917        7.0586883953        2.9549237468
  N        26.2997560046        7.0139387734        2.9480927982
  N        27.6076860427        9.2588433264        2.9508727100
  N        21.6692487244        2.9839192112        2.9531373091
  N        22.9796050046        4.9520580250        2.9404928319
  N        27.4952150084        4.9519814654        2.9471825619
  N        22.8644405142        9.2569955983        2.9507235836
  N        24.1776357778        7.0139395541        2.9446574265
  C        16.4914885833       14.1745557770        2.9490626465
  C        15.6482928126       15.9630326793        2.9446382172
  C        18.1025914104       20.2395801477        2.9451465956
  C        18.1043527786       23.7320711263        2.9480697863
  C        20.5582157977       15.9612919341        2.9513825874
  C        19.7163355370       14.1757713060        2.9468833177
  C        20.0585113739       20.3531647990        2.9476445638
  C        19.2145554266       22.1419182108        2.9484198131
  C        14.5376513899        1.7060248513        2.9472412441
  C        14.5332626941       17.5556546802        2.9473917228
  C        16.9824545363       22.1434346502        2.9490389116
  C        16.1483315774       20.3501132395        2.9478589194
  N        18.1028749758        0.8817503103        2.9472582556
  N        15.6009705043        0.8358557675        2.9534157071
  N        16.9055616532       15.4332375618        2.9509614199
  N        18.0977885018       21.5141320974        2.9531996595
  N        19.4137008338       23.4832108402        2.9436724808
  N        16.7932302742       23.4850812405        2.9537009924
  N        19.2991771478       15.4343264202        2.9532732002
  N        20.6096285555        0.8375239540        2.9512648309
  N        14.5347242470       19.4129905336        2.9535325074
  N        19.1651033027       19.3672672858        2.9415639493
  N        20.4719243612       21.6121819134        2.9514401495
  N        14.5321436255       15.3349026494        2.9495620695
  N        15.8419556296       17.3041812550        2.9481050654
  N        20.3614666700       17.3031173091        2.9430732281
  N        15.7276138946       21.6083298952        2.9400741890
  N        17.0417716209       19.3663519534        2.9562545602
  C        23.6268477056       14.1749999420        2.9473141352
  C        22.7870585090       15.9628491989        2.9437859775
  C        25.2413180438       20.2353866804        2.9436137879
  C        25.2338174904       23.7319261423        2.9479345532
  C        27.6874403726       15.9647376429        2.9453372078
  C        26.8498770751       14.1739348692        2.9478362234
  C        27.1949344648       20.3510776468        2.9476111662
  C        26.3556605168       22.1412435084        2.9488927507
  C        21.6705363812        1.7100907773        2.9518284874
  C        21.6692752852       17.5568158766        2.9480716860
  C        24.1274614821       22.1403447545        2.9490600229
  C        23.2840918684       20.3548570334        2.9470665524
  N        25.2379119524        0.8827968059        2.9476886962
  N        22.7311440816        0.8367587267        2.9406496955
  N        24.0444351835       15.4335867498        2.9442308938
  N        25.2416471079       21.5094256475        2.9493297959
  N        26.5443067540       23.4830581969        2.9506031129
  N        23.9244476978       23.4815499392        2.9478381789
  N        26.4318327893       15.4323153393        2.9567720407
  N        27.7430028042        0.8367972269        2.9459292377
  N        21.6707422746       19.4146980147        2.9498403256
  N        26.3028495381       19.3631706911        2.9518081571
  N        27.6120370920       21.6098669792        2.9453561715
  N        21.6727216638       15.3305289320        2.9480243577
  N        22.9779004230       17.3048749422        2.9565939548
  N        27.4962652977       17.3063280085        2.9449486774
  N        22.8678845974       21.6135259250        2.9510346393
  N        24.1766468901       19.3674708268        2.9489913294
     224
 i =        3, E =     -1823.9607606213
  C         2.0691747748        1.8963977709        2.9488730840
  C         1.2160777911        3.5802054123        2.9472684689
  C         3.8368892585        7.7790268877        2.9451255998
  C         3.8383027986       11.5096892646        2.9468049325
  C         6.4550833458        3.5947253029        2.9478410365
  C         5.5986682770        1.9089702135        2.9492372814
  C         5.6568101989        8.0942753222        2.9461133952
  C         4.7791048271        9.7623624132        2.9414649527
  C         0.2633049551       13.9532910899        2.9636190040
  C         0.2879364965        5.3360248350        2.9475531828
  C         2.8895262687        9.7563818338        2.9539563278
  C         2.0346996276        8.0648985683        2.9490712449
  N         3.8253104934       13.4161636170        2.9380657765
  N         1.4147862211       13.0782511952        2.9529432550
  N         2.5689893040        3.0532546348        2.9423327208
  N         3.8323221139        8.9725448650        2.9479851349
  N         5.0343628031       11.1949251837        2.9477491782
  N         2.6430816549       11.1908697944        2.9642111199
  N         5.1027333187        3.0655072222        2.9496673579
  N         6.2649312322       13.0552642909        2.9471378192
  N         0.2672569308        7.2430939076        2.9368993152
  N         4.9937798562        6.9126220613        2.9378085962
  N         6.1436720973        9.2501567601        2.9684552501
  N         0.2690216811        2.7977374689        2.9423410266
  N         1.4799024733        5.0124706161        2.9719582720
  N         6.1770558220        5.0271491101        2.9498572587
  N         1.5403681003        9.2176158069        2.9393527775
  N         2.6946192523        6.8836817244        2.9671341712
  C         9.2001732029        1.9091037305        2.9493771066
  C         8.3392734705        3.5957306917        2.9366646862
  C        10.9682364064        7.7693737286        2.9368056494
  C        10.9385263085       11.5140325436        2.9517859939
  C        13.5910168990        3.5805227354        2.9404138208
  C        12.7409534676        1.8832873166        2.9467257084
  C        12.7741732984        8.0858715787        2.9475785675
  C        11.9089019934        9.7680166303        2.9628310285
  C         7.4041058292       13.9518183738        2.9561638670
  C         7.3760943470        5.3355762698        2.9441226206
  C        10.0266528438        9.7655209052        2.9464964877
  C         9.1531783314        8.0825681239        2.9434115646
  N        10.9743000521       13.4226782673        2.9475879091
  N         8.5403476451       13.0544213304        2.9465343364
  N         9.6904853408        3.0649282826        2.9684353551
  N        10.9694293000        8.9653905987        2.9635848466
  N        12.1381462861       11.1994003532        2.9558260390
  N         9.7398088923       11.1969740542        2.9402736153
  N        12.2468595222        3.0375577678        2.9630423653
  N        13.3969098570       13.0659370269        2.9544775635
  N         7.4005166735        7.2402466183        2.9698778885
  N        12.1177953363        6.8936808183        2.9719160948
  N        13.2637636880        9.2391120087        2.9225838036
  N         7.3984052946        2.7878995057        2.9585644335
  N         8.5749383658        5.0265015365        2.9444063543
  N        13.3190120617        5.0129364168        2.9596387529
  N         8.6710969841        9.2372392468        2.9572536069
  N         9.8126385304        6.8962938187        2.9379466734
  C         2.0763402720       14.2628315677        2.9498587121
  C         1.2164823076       15.9483818521        2.9366396397
  C         3.8286497152       20.1222306098        2.9485522715
  C         3.8149720493       23.8627188436        2.9499198411
  C         6.4529488766       15.9387336744        2.9540361802
  C         5.5989011778       14.2275202633        2.9495667657
  C         5.6369175895       20.4312140185        2.9474888600
  C         4.7821082287       22.1108445249        2.9460617872
  C         0.2659197653        1.6013245220        2.9488305635
  C         0.2580135317       17.6906346942        2.9452273960
  C         2.8955256624       22.1145582842        2.9495311571
  C         2.0250907081       20.4266827179        2.9452041081
  N         3.8359623347        1.0693064115        2.9430391721
  N         1.4072669497        0.7095761427        2.9659984734
  N         2.5703831276       15.4188090789        2.9526357514
  N         3.8386313076       21.3162786979        2.9582082196
  N         5.0119841531       23.5451465314        2.9386731982
  N         2.6178789666       23.5478638869        2.9600980740
  N         5.1123657943       15.3841393883        2.9682621772
  N         6.2544253315        0.7200575179        2.9606232842
  N         0.2585706394       19.6000314832        2.9596194898
  N         4.9767090275       19.2453548158        2.9360381325
  N         6.1395401504       21.5870684584        2.9600130708
  N         0.2751443652       15.1510377440        2.9490372764
  N         1.4570015431       17.3799102686        2.9635311958
  N         6.1919688693       17.3728630896        2.9287664952
  N         1.5418406195       21.5835711559        2.9401979535
  N         2.6824378723       19.2334288217        2.9651372538
  C         9.2009108194       14.2355247633        2.9486994285
  C         8.3396225252       15.9323353472        2.9321304786
  C        10.9777856775       20.1291478612        2.9343153981
  C        10.9664731459       23.8764272997        2.9508914714
  C        13.5964600513       15.9440452108        2.9459423175
  C        12.7373816999       14.2525394623        2.9468063653
  C        12.7866941961       20.4348640945        2.9463238961
  C        11.9104342953       22.1202944146        2.9533292104
  C         7.4056609091        1.5905103678        2.9610016912
  C         7.3852517841       17.6946182333        2.9463639415
  C        10.0212498262       22.1119318495        2.9567709106
  C         9.1666039162       20.4087503709        2.9443023891
  N        10.9629491833        1.0770014506        2.9483130542
  N         8.5508977542        0.7103364168        2.9289328415
  N         9.6874152943       15.3905977497        2.9494540528
  N        10.9658859725       21.3245311909        2.9567955752
  N        12.1625528363       23.5530177092        2.9640204314
  N         9.7698867736       23.5477912930        2.9351031638
  N        12.2478784966       15.4063765396        2.9640148648
  N        13.4028112758        0.6981376735        2.9472297170
  N         7.3942344471       19.6054251163        2.9618771235
  N        12.1232897922       19.2421512532        2.9690905082
  N        13.2681801582       21.5943362899        2.9270501938
  N         7.3901687290       15.1462781747        2.9557572931
  N         8.5760655848       17.3669091578        2.9644063824
  N        13.3180308614       17.3768040298        2.9427166593
  N         8.6736315086       21.5669151175        2.9605574867
  N         9.8355391528       19.2329377485        2.9488093792
  C        16.3543352673        1.9177855393        2.9516976407
  C        15.4765873821        3.6015079782        2.9518807009
  C        18.1009090209        7.7698363057        2.9368559597
  C        18.1135756206       11.5157497344        2.9501246746
  C        20.7304135740        3.5786625616        2.9436879127
  C        19.8762034929        1.8886270171        2.9486172453
  C        19.9025621357        8.0669928518        2.9418081340
  C        19.0513639937        9.7530316320        2.9360243186
  C        14.5439204701       13.9504839233        2.9595890680
  C        14.5110481917        5.3427755379        2.9477987856
  C        17.1716215504        9.7680279690        2.9689086205
  C        16.2973046648        8.0731698191        2.9506014414
  N        18.1020325412       13.4222518843        2.9407244935
  N        15.6877272438       13.0679913198        2.9391151100
  N        16.8348671344        3.0756319219        2.9471471251
  N        18.1042922619        8.9623099275        2.9521525217
  N        19.3058723412       11.1890497188        2.9561650418
  N        16.9151128151       11.1998322695        2.9539976806
  N        19.3819230578        3.0427578548        2.9392368235
  N        20.5370305655       13.0663182253        2.9543198048
  N        14.5288424490        7.2505883844        2.9507724354
  N        19.2418238395        6.8834816158        2.9475918939
  N        20.4024473991        9.2212641891        2.9600657434
  N        14.5357981170        2.7956130298        2.9398382963
  N        15.7144291523        5.0335564022        2.9585242979
  N        20.4566104528        5.0094327188        2.9582759115
  N        15.8215849615        9.2303311864        2.9285654016
  N        16.9532334440        6.8833723872        2.9670928270
  C        23.4638092443        1.8922533892        2.9495697787
  C        22.6166247232        3.5871497775        2.9427640826
  C        25.2489169365        7.7685942294        2.9579179978
  C        25.2109696051       11.5039671343        2.9467278297
  C        27.8699315958        3.5965318917        2.9439669257
  C        26.9965204875        1.8910475660        2.9475072988
  C        27.0518170861        8.0788092603        2.9501372257
  C        26.1841482404        9.7695542552        2.9586110616
  C        21.6781674263       13.9621914772        2.9446249433
  C        21.6584519061        5.3199038442        2.9456107865
  C        24.2992584183        9.7550003146        2.9285692638
  C        23.4267318064        8.0746643994        2.9449621674
  N        25.2370501809       13.4159247008        2.9586449442
  N        22.8203440671       13.0717032864        2.9582669756
  N        23.9634068305        3.0455423114        2.9728777521
  N        25.2480949482        8.9625248986        2.9624178998
  N        26.4147995993       11.2011517383        2.9310277943
  N        24.0125506716       11.1871302526        2.9605702071
  N        26.5222777458        3.0503862172        2.9707399165
  N        27.6605179688       13.0619495011        2.9383811016
  N        21.6633912495        7.2351976220        2.9747397243
  N        26.3948495884        6.8842778584        2.9498710761
  N        27.5357505051        9.2370391149        2.9575853753
  N        21.6760469045        2.7839192112        2.9635317788
  N        22.8642616241        5.0189652533        2.9257854084
  N        27.6236157556        5.0303094303        2.9466239219
  N        22.9431474037        9.2313613709        2.9557304949
  N        24.0942679235        6.8979137087        2.9391976375
  C        16.3447427215       14.2558025365        2.9509978998
  C        15.4860836749       15.9445866400        2.9402016939
  C        18.1082041666       20.1242156532        2.9421631084
  C        18.1118600956       23.8757733349        2.9500569655
  C        20.7203223156       15.9400557499        2.9597264743
  C        19.8698267482       14.2409071585        2.9478282438
  C        19.9072497656       20.4422054821        2.9471017411
  C        19.0500828025       22.1308809573        2.9506085359
  C        14.5432321098        1.5974230492        2.9479545022
  C        14.5160075463       17.6960649408        2.9467925459
  C        17.1723188531       22.1249070324        2.9523036142
  C        16.3166952831       20.4420777300        2.9457348118
  N        18.1049948855        1.0766527106        2.9443781315
  N        15.6966262613        0.7279319528        2.9633425316
  N        16.8358860911       15.4105578442        2.9561315220
  N        18.1152465206       21.3204860284        2.9638154665
  N        19.3098452839       23.5626362436        2.9372301247
  N        16.9152283062       23.5583990270        2.9649202238
  N        19.3743951344       15.3972129035        2.9645940248
  N        20.5322694287        0.6978350339        2.9587126307
  N        14.5515067376       19.6087850117        2.9697243314
  N        19.2558812679       19.2457446324        2.9294113638
  N        20.4011399278       21.5964102926        2.9584298733
  N        14.5456336960       15.1487558938        2.9528455854
  N        15.7106238652       17.3751087739        2.9492936992
  N        20.4764935598       17.3738585740        2.9336365132
  N        15.8194002139       21.5950239062        2.9257189965
  N        16.9631120154       19.2434086172        2.9719767538
  C        23.4822148285       14.2556370290        2.9471583403
  C        22.6254031430       15.9417536398        2.9379747740
  C        25.2446118160       20.1382467921        2.9374527007
  C        25.2102296434       23.8755388389        2.9483145997
  C        27.8675691621       15.9415440565        2.9429499109
  C        27.0036185896       14.2489162776        2.9473697175
  C        27.0439296750       20.4381785712        2.9465503141
  C        26.1829419333       22.1273089958        2.9527364853
  C        21.6739409326        1.5876072398        2.9602460935
  C        21.6740001379       17.6929062308        2.9486748493
  C        24.2932851626       22.1248499198        2.9526273486
  C        23.4178032703       20.4255268921        2.9470978491
  N        25.2265271072        1.0773564243        2.9461726503
  N        22.8123298763        0.6951171682        2.9289195209
  N        23.9789882743       15.4110736756        2.9381981579
  N        25.2353712862       21.3353924845        2.9529157074
  N        26.4092674783       23.5619164960        2.9570800592
  N        24.0132814499       23.5558026491        2.9482510961
  N        26.5198683904       15.4045995536        2.9727208892
  N        27.6598138752        0.7105280994        2.9415644630
  N        21.6544665252       19.5948772935        2.9544881142
  N        26.3863516251       19.2493590532        2.9593655298
  N        27.5359773191       21.5937833965        2.9418920886
  N        21.6700834242       15.1608251501        2.9490454756
  N        22.8711766957       17.3766927154        2.9728570115
  N        27.6031117477       17.3739501542        2.9397461500
  N        22.9440410222       21.5833222482        2.9575699645
  N        24.0916150884       19.2570713671        2.9508136169
     224
 i =        4, E =     -1836.4222959522
  C         1.9405629311        1.9286628976        2.9515794721
  C         1.0361166091        3.6165278281        2.9486712171
  C         3.8502001739        7.7105614843        2.9444627847
  C         3.8303416099       11.5745584392        2.9462291732
  C         6.6409135054        3.6592379932        2.9487035889
  C         5.7127582998        1.9525906420        2.9503091159
  C         5.5825901709        8.1847287551        2.9430910800
  C         4.5989932564        9.8167951088        2.9382053764
  C         0.2767096202       13.8701014263        2.9754225719
  C         0.3237430901        5.3995511716        2.9486374251
  C         3.0638655628        9.7943980153        2.9593644716
  C         2.1607512483        8.0823961608        2.9526925226
  N         3.8323866786       13.4785802844        2.9306030027
  N         1.5474437939       12.9561055085        2.9568577723
  N         2.4460030781        2.9967665684        2.9385019349
  N         3.8318870834        8.8712925499        2.9479625401
  N         4.9132411436       11.3191273341        2.9468561450
  N         2.7480145441       11.3025375739        2.9766596533
  N         5.2327184889        3.0215546400        2.9506704426
  N         6.1782574203       12.8857784359        2.9478404587
  N         0.2708183648        7.3042426509        2.9251051639
  N         5.1370101216        6.8383372428        2.9306021743
  N         6.0486999757        9.2484395797        2.9828169057
  N         0.2713039367        2.6843739386        2.9384976111
  N         1.3913021475        5.1204107095        2.9890889793
  N         6.2251061848        5.1667705258        2.9518714291
  N         1.6636245024        9.1431427973        2.9336850181
  N         2.6066384329        6.7449533248        2.9809473225
  C         9.0980908654        1.9477713051        2.9504877835
  C         8.1550304553        3.6564082267        2.9297348126
  C        10.9669663475        7.6866780210        2.9284966846
  C        10.8792650524       11.5841122607        2.9549643019
  C        13.7639968161        3.6175907571        2.9366326624
  C        12.8839841183        1.8901195483        2.9461310299
  C        12.6781102530        8.1467040224        2.9480360827
  C        11.7278466198        9.8356419626        2.9734887897
  C         7.4140362364       13.8562432910        2.9636219251
  C         7.3200221603        5.3996594599        2.9418882223
  C        10.2111303874        9.8223156452        2.9460872870
  C         9.2546716277        8.1319025960        2.9378878014
  N        10.9715442451       13.4869239977        2.9474056331
  N         8.6389568323       12.8759003230        2.9464971694
  N         9.5638466674        3.0156708086        2.9819830385
  N        10.9762042805        8.8600188513        2.9756973669
  N        11.9804943426       11.3405152563        2.9629794772
  N         9.7923075081       11.3266673556        2.9346032819
  N        12.3746555121        2.9564453656        2.9727709123
  N        13.3039323335       12.9240630277        2.9591063599
  N         7.4015647686        7.3031274752        2.9906598107
  N        12.2408931462        6.7845808200        2.9894254716
  N        13.1470067959        9.2090245828        2.9055056524
  N         7.4021323404        2.6748274444        2.9672721376
  N         8.4171156936        5.1585359894        2.9420524450
  N        13.3724144228        5.1215527368        2.9673469146
  N         8.7944915494        9.1972797962        2.9641282454
  N         9.6909903245        6.7729240222        2.9311896930
  C         1.9838923432       14.3198225019        2.9516574669
  C         1.0278844879       16.0042443434        2.9303703797
  C         3.8271966423       20.0360414345        2.9488860879
  C         3.7705899548       23.9246691892        2.9522807798
  C         6.6426377028       15.9815001219        2.9585693396
  C         5.7398457123       14.2318087705        2.9516411020
  C         5.5483077953       20.4752353501        2.9476827731
  C         4.6075196458       22.1440380582        2.9448111590
  C         0.2591512170        1.5118845220        2.9506309485
  C         0.2387967102       17.7581241531        2.9438266722
  C         3.0692612075       22.1597132382        2.9522346803
  C         2.1522494656       20.4501562006        2.9415487567
  N         3.8266190650        1.1372055863        2.9382804585
  N         1.5040235370        0.5584696287        2.9785937405
  N         2.4450428640       15.3847227650        2.9554214388
  N         3.8361692101       21.2056207830        2.9659119556
  N         4.8571569862       23.6530371465        2.9330800235
  N         2.6836188908       23.6665905426        2.9694617488
  N         5.2598849557       15.3027927676        2.9816818424
  N         6.1563932540        0.6028762952        2.9698293545
  N         0.2675364596       19.6655453948        2.9705609504
  N         5.0989224898       19.1321303650        2.9278317009
  N         6.0401359628       21.5409593108        2.9685378321
  N         0.2690584518       15.0456179402        2.9499636616
  N         1.3295443591       17.5086096095        2.9747404896
  N         6.2599330023       17.4882312167        2.9155493216
  N         1.6637044699       21.5169720846        2.9347330970
  N         2.5834030067       19.0719646378        2.9774411744
  C         9.0686012156       14.2372429310        2.9507015680
  C         8.1604039786       15.9608563369        2.9213302385
  C        10.9954537530       20.0389820145        2.9252565961
  C        10.9567147290       23.9465874867        2.9529407917
  C        13.7708122418       15.9933201324        2.9458443627
  C        12.8578106134       14.2713638557        2.9466082514
  C        12.6636789784       20.4915806464        2.9429975849
  C        11.7230742713       22.1857041667        2.9585307342
  C         7.4282728740        1.5011168195        2.9703208689
  C         7.3405656424       17.7578216439        2.9463401224
  C        10.2069049197       22.1471574791        2.9631431104
  C         9.3107360140       20.4057869299        2.9425581015
  N        10.9754775015        1.1389192975        2.9495348897
  N         8.6786826553        0.5633843344        2.9170996985
  N         9.5581226147       15.3023005810        2.9507070906
  N        10.9734349960       21.2106370620        2.9637057415
  N        12.0473766935       23.6889495607        2.9758578104
  N         9.8717233206       23.6583624157        2.9265044998
  N        12.3753608920       15.3335160640        2.9747480118
  N        13.3280692999        0.5356178136        2.9458167085
  N         7.4100392396       19.6715997813        2.9718815824
  N        12.2395782080       19.0883226882        2.9848050206
  N        13.1396086140       21.5634978205        2.9135692584
  N         7.3923889732       15.0255198272        2.9622170863
  N         8.4142219095       17.4668937415        2.9749767392
  N        13.3760379469       17.4997959542        2.9401061317
  N         8.8141790619       21.4788318219        2.9695230323
  N         9.7587035479       19.0573124297        2.9491744966
  C        16.2714662272        1.9963473781        2.9565210901
  C        15.2765873821        3.6686117789        2.9559048605
  C        18.0907490178        7.6719998948        2.9301147495
  C        18.1263682970       11.5864228675        2.9514030807
  C        20.9105584728        3.6152721009        2.9409662254
  C        20.0010718414        1.8938558937        2.9511590538
  C        19.7783113033        8.0826252147        2.9348926951
  C        18.8705118353        9.7782178067        2.9290002859
  C        14.5593123717       13.8679440156        2.9678956545
  C        14.4447978485        5.4089459761        2.9484532099
  C        17.3671386710        9.8401092339        2.9843666613
  C        16.4194743964        8.1061845842        2.9538967068
  N        18.1143165328       13.4940229852        2.9361682991
  N        15.8186286830       12.9487597832        2.9339085966
  N        16.7096874563        3.0645600468        2.9476331006
  N        18.0981388989        8.8407859419        2.9559695854
  N        19.1977858062       11.2909992114        2.9610085113
  N        17.0239362621       11.3448455540        2.9599834387
  N        19.5116771587        2.9592359867        2.9331447409
  N        20.4577582224       12.9135231508        2.9602734786
  N        14.5297589532        7.3149511412        2.9504533602
  N        19.3355463333        6.7289544803        2.9462730856
  N        20.2814655760        9.1464969802        2.9685139821
  N        14.5283507390        2.6822736337        2.9341979610
  N        15.5474111749        5.1719741648        2.9664764493
  N        20.5414013099        5.1231045836        2.9662086275
  N        15.9698400597        9.1804206342        2.9163150540
  N        16.8387017425        6.7220709030        2.9805701579
  C        23.3670063124        1.9221800100        2.9503288623
  C        22.4414834068        3.6258121033        2.9394757822
  C        25.2885645774        7.6869418770        2.9654890754
  C        25.1452685706       11.5808562373        2.9465808269
  C        28.0657237892        3.6587160079        2.9426110010
  C        27.1221106497        1.9197572121        2.9465215378
  C        26.9517483394        8.1256225779        2.9528752423
  C        26.0013348615        9.8380836248        2.9660610820
  C        21.6948071954       13.8846441559        2.9428101202
  C        21.6333094673        5.3765369221        2.9441629924
  C        24.4830023929        9.8166161311        2.9153164659
  C        23.5571882670        8.1118563994        2.9413672010
  N        25.2359394299       13.5002645617        2.9676799729
  N        22.9435987977       12.9468199257        2.9657154123
  N        23.8550882118        2.9864072973        2.9899533667
  N        25.2520269444        8.8618828964        2.9732645620
  N        26.2489015597       11.3435294109        2.9205819458
  N        24.0558436585       11.3253863601        2.9685323672
  N        26.6719521803        2.9928848292        2.9865095458
  N        27.5683309674       12.9168018263        2.9313811630
  N        21.6699957730        7.3036067429        2.9991019827
  N        26.5329556423        6.7320269581        2.9526149262
  N        27.4086937610        9.1978741194        2.9648237362
  N        21.6794428399        2.6608664365        2.9752513031
  N        22.7308006305        5.1319421824        2.9105540050
  N        27.7590891995        5.1652297413        2.9457480515
  N        23.0782203141        9.1789274413        2.9603654406
  N        24.0164519334        6.7789445701        2.9338357756
  C        16.2515480139       14.3083189216        2.9519763754
  C        15.3026544633       16.0019955708        2.9353835699
  C        18.1332106416       20.0333703971        2.9377916635
  C        18.1238546045       23.9409089496        2.9525129305
  C        20.9093845752       15.9938389614        2.9697982257
  C        20.0085248205       14.2545458629        2.9481109553
  C        19.8256108780       20.4864318908        2.9464142973
  C        18.8592948567       22.1749204170        2.9526517552
  C        14.5707201119        1.5081395039        2.9492653515
  C        14.4644207787       17.7641255874        2.9461371808
  C        17.3501767273       22.1794727258        2.9559144867
  C        16.4254488291       20.4700492612        2.9405297205
  N        18.1033252657        1.1417866891        2.9395571103
  N        15.8474758808        0.6208727607        2.9735402566
  N        16.7165710851       15.3742221058        2.9611311189
  N        18.1072892001       21.2012389836        2.9760177616
  N        19.2094596424       23.6774581252        2.9302983153
  N        17.0305716343       23.6871612361        2.9774795861
  N        19.5213938809       15.3222718985        2.9762745873
  N        20.4382309168        0.5352391348        2.9669839322
  N        14.5284916459       19.6797814354        2.9890704075
  N        19.3985885156       19.1146748814        2.9169618452
  N        20.2773321507       21.5493239501        2.9661253703
  N        14.5457606135       15.0442827956        2.9567137808
  N        15.5543688776       17.5039955843        2.9514786244
  N        20.5817128675       17.5017814109        2.9243871459
  N        15.9417590047       21.5340421532        2.9105725617
  N        16.8658635530       19.1250286560        2.9888898370
  C        23.3773086256       14.3148629164        2.9463822025
  C        22.4478880214       15.9925911774        2.9317905997
  C        25.2663822500       20.0683920800        2.9309943010
  C        25.1439913801       23.9446440466        2.9486440123
  C        28.0459777156       16.0010147033        2.9405104979
  C        27.1350300926       14.2762826835        2.9473104942
  C        26.9463484668       20.4775675119        2.9434274680
  C        26.0043113944       22.1711447550        2.9575988884
  C        21.6904193901        1.4829629530        2.9690766177
  C        21.6750722824       17.7577087133        2.9498857148
  C        24.4865921761       22.1875461111        2.9565438632
  C        23.5428641690       20.4727197126        2.9475800254
  N        25.2382834611        1.1435170962        2.9466993384
  N        22.9448641083        0.5431318214        2.9169587151
  N        23.8710754823       15.3784690236        2.9317433833
  N        25.2378659998       21.2321254455        2.9573172899
  N        26.2300286686       23.6757170078        2.9640942265
  N        24.0587316999       23.6859196057        2.9487328772
  N        26.6549238967       15.3437271783        2.9893686098
  N        27.5502451302        0.5526923364        2.9361584774
  N        21.6769121723       19.6494764055        2.9588954885
  N        26.5100379145       19.1246860799        2.9681394097
  N        27.4186817574       21.5398851212        2.9382854654
  N        21.6734283845       15.0522011393        2.9508277830
  N        22.7599678229       17.4983383073        2.9895939018
  N        27.6942295239       17.5054444956        2.9342686498
  N        23.0865101115       21.5399231438        2.9641983778
  N        24.0003040518       19.1440229525        2.9529665035
     224
 i =        5, E =     -1838.8781632903
  C         1.8283747510        1.9645728075        2.9547149220
  C         0.8862562177        3.6404239060        2.9508459362
  C         3.8865590745        7.6474313523        2.9439913630
  C         3.8097176261       11.6476763339        2.9449301540
  C         6.7661484237        3.7014947806        2.9490760925
  C         5.8061293475        2.0155480270        2.9505399307
  C         5.5433239374        8.2878911899        2.9398269677
  C         4.4600911510        9.8659257416        2.9358327356
  C         0.2967487050       13.7802636900        2.9847887492
  C         0.3529389261        5.4668841617        2.9473976673
  C         3.2055504650        9.8120536343        2.9650240185
  C         2.2653782715        8.0969372532        2.9564496089
  N         3.8365429813       13.5509037987        2.9245844588
  N         1.6830128696       12.8508625626        2.9601317634
  N         2.3581963434        2.9662073852        2.9352562677
  N         3.8420535415        8.7820923667        2.9481203653
  N         4.7669735551       11.4106041491        2.9460334130
  N         2.8621572362       11.3674433185        2.9882008156
  N         5.2846158148        3.0204472514        2.9518018152
  N         6.1016125541       12.7363587614        2.9486184932
  N         0.2666954198        7.3682485323        2.9161033011
  N         5.2977561126        6.7755249128        2.9253195299
  N         6.0000526336        9.2814312147        2.9949531987
  N         0.2742909220        2.5670520014        2.9345196291
  N         1.2839085994        5.1907901494        3.0047736101
  N         6.2717265485        5.2582409130        2.9540752396
  N         1.7479639608        9.0910548074        2.9282575677
  N         2.5392771425        6.6363743695        2.9915662688
  C         9.0084868678        1.9915095225        2.9503616188
  C         7.9958143265        3.6775946382        2.9230752579
  C        10.9660068748        7.5925975492        2.9211122231
  C        10.8105462186       11.6594457815        2.9579311234
  C        13.8992969505        3.6422261109        2.9341284516
  C        13.0135980227        1.9026890443        2.9461240182
  C        12.6153993519        8.2156588377        2.9471680169
  C        11.5732414258        9.8819350410        2.9818902223
  C         7.4343315840       13.7494686592        2.9704454556
  C         7.2510934757        5.4552104598        2.9400477825
  C        10.3625128996        9.8594030513        2.9447828856
  C         9.3348700458        8.1967705261        2.9326918999
  N        10.9769634146       13.5581264182        2.9488616970
  N         8.7433659533       12.6994253732        2.9471679370
  N         9.4793113392        2.9918190648        2.9932460509
  N        10.9810823667        8.7450157579        2.9878437269
  N        11.7963696316       11.4353954709        2.9696991906
  N         9.8542991817       11.4097303105        2.9295513103
  N        12.4597552262        2.9043236175        2.9805328592
  N        13.2312893817       12.8289359846        2.9627450418
  N         7.4121438665        7.3620263522        3.0068479532
  N        12.3710703418        6.6920967804        3.0029055690
  N        13.0684157495        9.2122187870        2.8907286406
  N         7.3863720414        2.5611664282        2.9756759660
  N         8.2265199351        5.2234012057        2.9403231045
  N        13.4243627174        5.1922464856        2.9737642203
  N         8.8683908787        9.1992425589        2.9694733706
  N         9.5660888671        6.6636451970        2.9261522703
  C         1.9116516017       14.3951881603        2.9536936135
  C         0.8630100403       16.0482197265        2.9255568815
  C         3.8425753629       19.9518775990        2.9484214059
  C         3.7159389554       24.0001036379        2.9535661836
  C         6.7943960412       16.0087257358        2.9615980810
  C         5.8624376996       14.2449827112        2.9525010128
  C         5.4825757920       20.5221902583        2.9469207914
  C         4.4576020279       22.1702961863        2.9431903215
  C         0.2589059821        1.4159803199        2.9526689454
  C         0.2052640503       17.8285942146        2.9427325080
  C         3.2037087708       22.1958243693        2.9547070525
  C         2.2662949007       20.4820456513        2.9391641428
  N         3.8221551180        1.2180697458        2.9347288140
  N         1.6017852629        0.4057047501        2.9883656129
  N         2.3527704234       15.3896686908        2.9572250112
  N         3.8302397000       21.1039609116        2.9737527187
  N         4.6767818354       23.7275834272        2.9286945426
  N         2.7565920652       23.7483314829        2.9781296704
  N         5.3617417519       15.2543926106        2.9932011062
  N         6.0636388517        0.5135143687        2.9761166317
  N         0.2835202155       19.7354418150        2.9777080824
  N         5.2291777228       19.0184069336        2.9214325292
  N         5.9642401186       21.5190104577        2.9756594267
  N         0.2624707869       14.9359427794        2.9509827426
  N         1.1722783400       17.5966782029        2.9841238659
  N         6.3335943180       17.5632326975        2.9036364886
  N         1.7406113947       21.4821845382        2.9293575212
  N         2.5012429644       18.9384822628        2.9873290005
  C         8.9584587901       14.2421689339        2.9514544455
  C         7.9977697256       15.9644570072        2.9114084182
  C        11.0316163871       19.9426145175        2.9172446919
  C        10.9399636696       24.0349005177        2.9549202057
  C        13.9090449948       16.0317256073        2.9461265391
  C        12.9626593086       14.3053450929        2.9457564630
  C        12.5677946588       20.5554468896        2.9399733846
  C        11.5793578291       22.2451109429        2.9637869356
  C         7.4531564280        1.4127198346        2.9775340913
  C         7.2836033791       17.8269361530        2.9477288188
  C        10.3701401972       22.1704815825        2.9681484415
  C         9.4551726419       20.4056600590        2.9401113498
  N        10.9853269894        1.2176860378        2.9509812360
  N         8.7963328530        0.4275698794        2.9077702321
  N         9.4550322671       15.2404230174        2.9517409977
  N        10.9940769391       21.0970894198        2.9707135586
  N        11.9109456536       23.7961221786        2.9863456037
  N         9.9880558262       23.7334850143        2.9191363849
  N        12.4575425124       15.2975271104        2.9836990853
  N        13.2825500775        0.4139242328        2.9439123634
  N         7.4374991066       19.7471891547        2.9807236489
  N        12.3692308955       18.9335095362        2.9978370420
  N        13.0605976825       21.5641758467        2.9015431959
  N         7.3844952990       14.8925925105        2.9683562304
  N         8.2183840333       17.5136570320        2.9840451082
  N        13.4501897400       17.5821620602        2.9380690866
  N         8.9275721105       21.4178231456        2.9770692919
  N         9.7039905201       18.8891729488        2.9489175806
  C        16.2228853855        2.0907373516        2.9604340342
  C        15.1189210832        3.7160765799        2.9598098852
  C        18.0843748832        7.5715895776        2.9244435693
  C        18.1262257861       11.6572152838        2.9521860699
  C        21.0684478863        3.6228011113        2.9381399083
  C        20.1119794958        1.9070291103        2.9525811173
  C        19.6718035496        8.1011234430        2.9284218479
  C        18.7134802867        9.7760224226        2.9239061662
  C        14.5969697016       13.7983156709        2.9742730470
  C        14.3691872384        5.4704057821        2.9473526824
  C        17.5093166821        9.8923197310        2.9973309453
  C        16.5271515719        8.1475421603        2.9560822884
  N        18.1304278124       13.5650181248        2.9327897951
  N        15.9577163809       12.8402450781        2.9297922189
  N        16.6376332449        3.0883191292        2.9474938698
  N        18.0789993495        8.7157750112        2.9603009066
  N        19.0552904781       11.3384227365        2.9642852611
  N        17.1353104298       11.4470154043        2.9658326669
  N        19.6040665511        2.9066710501        2.9279734072
  N        20.4054827282       12.7859733862        2.9650325958
  N        14.5433459104        7.3772542811        2.9514831866
  N        19.4289827636        6.5796478161        2.9448957173
  N        20.1974411579        9.0953274407        2.9753362037
  N        14.5254521384        2.5833374314        2.9290138497
  N        15.3617758803        5.2610097998        2.9730860192
  N        20.6539650000        5.1775289178        2.9742366563
  N        16.0553632977        9.1609970818        2.9051983920
  N        16.7346547289        6.5788203081        2.9912644737
  C        23.2951869458        1.9568606936        2.9499523243
  C        22.2843774358        3.6518600461        2.9357734730
  C        25.3534863637        7.6245300708        2.9712158303
  C        25.0715919729       11.6570787165        2.9459516358
  C        28.2281743872        3.7029460502        2.9412815816
  C        27.2348989564        1.9573806828        2.9455137516
  C        26.8664699316        8.1766603600        2.9543237832
  C        25.8548527283        9.8943876511        2.9716474079
  C        21.7356633903       13.8122648689        2.9415004775
  C        21.6048909091        5.4434154853        2.9435558064
  C        24.6166966266        9.8638364107        2.9037966378
  C        23.6741985502        8.1605802641        2.9377971843
  N        25.2447775298       13.5831831224        2.9747902452
  N        23.0848472522       12.8334061484        2.9708777829
  N        23.7673336572        2.9553392298        3.0043039511
  N        25.2510772545        8.7814587950        2.9839675966
  N        26.0665640153       11.4450971757        2.9124904577
  N        24.1025061255       11.4219918268        2.9762298127
  N        26.7796975676        2.9672489847        3.0001412169
  N        27.4843320405       12.7807820922        2.9261736971
  N        21.6815597564        7.3825541900        3.0180739166
  N        26.6700121186        6.5861658969        2.9552100573
  N        27.3206520196        9.1842490673        2.9704842709
  N        21.6860993289        2.5185850635        2.9866102720
  N        22.5725785170        5.2056637974        2.8983039436
  N        27.9055784462        5.2550976325        2.9445573813
  N        23.1523883775        9.1607983711        2.9638641394
  N        23.9654922385        6.7047752593        2.9303657046
  C        16.1852164241       14.3668240562        2.9528095524
  C        15.1540081088       16.0439161213        2.9313368262
  C        18.1601652450       19.9411131768        2.9334880523
  C        18.1294497278       24.0073220001        2.9542130495
  C        21.0573250451       16.0174950221        2.9777488844
  C        20.1357352533       14.2649210848        2.9477512822
  C        19.7558405313       20.5515376222        2.9441522369
  C        18.6926170096       22.1952124184        2.9538728279
  C        14.6263231489        1.4341862729        2.9508376541
  C        14.4138897513       17.8359762264        2.9453735796
  C        17.4848797903       22.2125093728        2.9588385321
  C        16.5142699343       20.5151781375        2.9352878701
  N        18.1094545144        1.2097958361        2.9372101975
  N        16.0155673543        0.5349413977        2.9816562838
  N        16.6363911623       15.3653627123        2.9645210004
  N        18.0910752057       21.0780505491        2.9885302918
  N        19.0805119203       23.7418781296        2.9240399924
  N        17.1601655237       23.7689606089        2.9887943318
  N        19.6167874495       15.2665582968        2.9860338599
  N        20.3538630874        0.3897486261        2.9730181979
  N        14.5157597467       19.7548317423        3.0039410397
  N        19.5369711690       19.0033126966        2.9072328306
  N        20.1941655898       21.5422848862        2.9725229243
  N        14.5453442396       14.9534034194        2.9605029165
  N        15.3866186157       17.5911543397        2.9537046176
  N        20.6981846635       17.5737700298        2.9168240521
  N        16.0059400585       21.5150337399        2.8969890506
  N        16.7706217015       19.0271190164        3.0022598023
  C        23.3074777337       14.3875568562        2.9455822561
  C        22.3116311810       16.0394655994        2.9262999112
  C        25.3068264395       20.0114060538        2.9257547293
  C        25.0647003144       24.0159768088        2.9485314707
  C        28.1892808373       16.0388443782        2.9383931854
  C        27.2510110808       14.3077117237        2.9468633335
  C        26.8767729971       20.5291292009        2.9411427440
  C        25.8512956146       22.2051031055        2.9625282994
  C        21.7278284053        1.3574471275        2.9757258459
  C        21.6630521154       17.8285034606        2.9503993866
  C        24.6233708977       22.2338397666        2.9598742979
  C        23.6364973277       20.5302448516        2.9462966706
  N        25.2592328694        1.2159399473        2.9476311840
  N        23.0943709926        0.3806442504        2.9074613011
  N        23.8112662645       15.3838841496        2.9265544057
  N        25.2305102909       21.1445137671        2.9615289271
  N        26.0300286686       23.7527010578        2.9702629049
  N        24.1019467811       23.7768231356        2.9495555840
  N        26.7450478201       15.3127552157        3.0036864472
  N        27.4513831021        0.4136730619        2.9314310935
  N        21.6830938518       19.7125296172        2.9641382273
  N        26.6441242104       19.0159218527        2.9749452094
  N        27.3327686411       21.5218444462        2.9348554576
  N        21.6859009627       14.9553964825        2.9524055977
  N        22.6256637234       17.5911207506        3.0039782742
  N        27.7886911670       17.5896704361        2.9293613870
  N        23.1592449729       21.5312112885        2.9701629528
  N        23.9240287100       19.0784505132        2.9543282980
     224
 i =        6, E =     -1841.6188015574
  C         1.8083654111        1.9276488397        2.9582667801
  C         0.7573282267        3.6194530161        2.9548908540
  C         3.8392895713        7.6533115019        2.9435714094
  C         3.8203542313       11.6730194628        2.9352351455
  C         6.7745047706        3.7063143758        2.9493635580
  C         5.7795975358        2.1245012098        2.9500591620
  C         5.5487342030        8.4028416566        2.9324516202
  C         4.3985949922        9.9319798895        2.9328037528
  C         0.2474665129       13.7263296798        2.9925254561
  C         0.2909847671        5.4727687363        2.9338354867
  C         3.2921555944        9.7903591861        2.9714749910
  C         2.2108513105        8.0641551765        2.9612501857
  N         3.7957576658       13.5551255832        2.9212700962
  N         1.7709229219       12.9287946601        2.9628828244
  N         2.2827553830        2.9103948819        2.9321266105
  N         3.8744890211        8.7370502459        2.9486659240
  N         4.7355545685       11.4981405220        2.9433115869
  N         2.9679152262       11.3713713207        3.0071995945
  N         5.1603903426        3.1236035898        2.9532424343
  N         6.0272653866       12.6552271933        2.9505094154
  N         0.1686266042        7.3497199329        2.9104130781
  N         5.3772982342        6.8727365984        2.9195654963
  N         6.0231561054        9.3762579437        3.0064375818
  N         0.2473492288        2.4246634610        2.9287420637
  N         1.1477808523        5.2074056638        3.0293803502
  N         6.4624605378        5.2864920785        2.9591479649
  N         1.7807984206        9.0509782278        2.9223778120
  N         2.4067293756        6.5895631155        2.9989191860
  C         8.9754577928        2.0438205160        2.9477176866
  C         7.8795110431        3.6456653042        2.9178714233
  C        10.9950114699        7.5046642266        2.9120093500
  C        10.8891355563       11.6643118339        2.9657291404
  C        13.9464522231        3.6228810497        2.9326723394
  C        12.9908989215        1.8414493587        2.9471348666
  C        12.6769485991        8.3017849290        2.9475959351
  C        11.4865179452        9.9227430010        2.9898091991
  C         7.4530084301       13.6441980671        2.9758666535
  C         7.3784756994        5.4376177462        2.9345732312
  C        10.5076206708        9.8452047237        2.9406566604
  C         9.3124460702        8.2930777712        2.9251268929
  N        10.9749808571       13.5219038760        2.9503094908
  N         8.8507492512       12.5880808412        2.9484478302
  N         9.4529895860        3.0157766679        3.0017151866
  N        11.0281535146        8.5927437974        3.0042513042
  N        11.8500102135       11.5093792747        2.9803712029
  N        10.0242332827       11.4167742552        2.9187961382
  N        12.4749608984        2.8243653274        2.9876846375
  N        13.1048595454       12.8482216221        2.9646869915
  N         7.4130341461        7.3420306870        3.0189157587
  N        12.5510253450        6.6803279019        3.0134652202
  N        13.0551949679        9.2923937373        2.8767045724
  N         7.3288528880        2.4610281462        2.9836587876
  N         8.3035607673        5.2186797997        2.9384326749
  N        13.5978513711        5.1984609134        2.9825204448
  N         8.8820938936        9.2972061281        2.9741722202
  N         9.4363513208        6.6886381586        2.9221611782
  C         1.9011785587       14.5336506104        2.9555492427
  C         0.7079670253       16.0761675470        2.9237525998
  C         3.8098782386       19.9632111410        2.9464033555
  C         3.8051667874       23.9951858753        2.9510928265
  C         6.8908412361       15.9878897442        2.9634285292
  C         5.8832034103       14.2097288589        2.9500584744
  C         5.4459392807       20.5397575400        2.9443036546
  C         4.3689104674       22.2215345415        2.9407558605
  C         0.2983517408        1.3321435714        2.9556932422
  C         0.2711110221       17.8241670932        2.9385414998
  C         3.2507546371       22.1986124407        2.9570264013
  C         2.2495039631       20.4952624795        2.9352878629
  N         3.8512708732        1.1864379717        2.9328831708
  N         1.7138653096        0.2490717217        2.9962214458
  N         2.2954765824       15.5034269441        2.9583581075
  N         3.8273911425       21.0695373863        2.9853739602
  N         4.7578418928       23.8121079696        2.9217256197
  N         2.9102881237       23.7623516811        2.9925701375
  N         5.4093275246       15.2005966400        3.0032981241
  N         5.9282067425        0.5616237493        2.9784675538
  N         0.2724223944       19.7028889903        2.9840669429
  N         5.2762897970       19.0108211201        2.9154815584
  N         5.9014559020       21.5126351087        2.9822964105
  N         0.2218627129       14.8169890316        2.9509732206
  N         1.1849516800       17.6420958811        2.9987679007
  N         6.5088155444       17.5811998291        2.8844993150
  N         1.7183269817       21.4807071040        2.9225826753
  N         2.3913095151       18.9251200375        2.9956435468
  C         8.9355546696       14.2130176517        2.9513816388
  C         7.8798497192       15.8993316980        2.9037105324
  C        11.0629363833       19.8811655753        2.9090023764
  C        10.9193131893       24.0647384710        2.9581739609
  C        13.9342224517       16.0267829266        2.9465417111
  C        12.9291607247       14.3317305871        2.9439794092
  C        12.5291004176       20.6072651270        2.9376737730
  C        11.5299194348       22.3065928147        2.9690076266
  C         7.4321335790        1.3829497597        2.9808317713
  C         7.3936945060       17.8034739795        2.9537148769
  C        10.5046958547       22.1462824101        2.9708719395
  C         9.4939549686       20.3604927651        2.9373061907
  N        10.9227183546        1.1943381964        2.9514600105
  N         8.8652415671        0.4300549689        2.8981775484
  N         9.3988797875       15.1790091335        2.9524627999
  N        11.0554961253       20.9912046616        2.9800626928
  N        11.8455287616       23.8904823878        3.0019329050
  N        10.0598046456       23.7467666227        2.9063001277
  N        12.4057521534       15.3002757495        2.9912271112
  N        13.1796626276        0.3425329282        2.9422746161
  N         7.4333716204       19.7142173603        2.9867432683
  N        12.4759078587       18.8398986025        3.0089497587
  N        13.0712381406       21.6060515543        2.8897323236
  N         7.3690307276       14.7184830938        2.9725828006
  N         8.2645550943       17.4742118634        2.9952583363
  N        13.6311353674       17.5872069688        2.9344568675
  N         9.0251924690       21.3483637793        2.9835743625
  N         9.6478860690       18.8069049713        2.9477246374
  C        16.1677300456        2.2237567249        2.9656139027
  C        15.0432141854        3.7721786771        2.9625253724
  C        18.0765238335        7.4974030390        2.9191985386
  C        18.1690967303       11.6815915762        2.9492648831
  C        21.1841723690        3.5718030959        2.9371511596
  C        20.0677980152        1.8824110713        2.9539973905
  C        19.6238450233        8.0657067009        2.9193859798
  C        18.5961863400        9.6958810720        2.9175152856
  C        14.5750560769       13.7962299823        2.9787559238
  C        14.4810514873        5.4466563519        2.9379439289
  C        17.5610861358        9.9338616022        3.0093285786
  C        16.5670302629        8.1822439623        2.9585746274
  N        18.0950506676       13.5582525929        2.9290491728
  N        15.9977333911       12.8165838522        2.9275909640
  N        16.6445115636        3.1908373212        2.9451787862
  N        18.0270405345        8.5830969587        2.9689037664
  N        18.9832818626       11.2928169130        2.9661381966
  N        17.2429785812       11.5267268111        2.9739357359
  N        19.6494256919        2.8601620879        2.9231352163
  N        20.3357021095       12.7016866149        2.9675135283
  N        14.5919212178        7.3410457229        2.9516047581
  N        19.5040717991        6.4695735789        2.9442352226
  N        20.1597390289        9.0242427629        2.9810083524
  N        14.5255587852        2.5482809710        2.9216777053
  N        15.4717790037        5.3337027668        2.9808711291
  N        20.7989988511        5.1483168369        2.9894023283
  N        16.0445913460        9.1876418072        2.8935398452
  N        16.6437741301        6.5231407383        3.0013278820
  C        23.2730211033        1.9502813695        2.9466353885
  C        22.1643020713        3.6694241575        2.9317051726
  C        25.3740668235        7.6666728805        2.9740551917
  C        25.1555456888       11.6716288917        2.9415670396
  C        28.2985143031        3.7091204663        2.9387435753
  C        27.2495289728        2.0028547386        2.9432313917
  C        26.7778376472        8.2273548306        2.9530520047
  C        25.7383241207        9.9903149495        2.9764107640
  C        21.7470371861       13.7667784561        2.9407364421
  C        21.6461485096        5.4445362988        2.9411797099
  C        24.6227039354        9.8793973955        2.8952969348
  C        23.6854148600        8.1864751005        2.9321398787
  N        25.2350528669       13.5720879215        2.9802824075
  N        23.2136156086       12.8359139804        2.9734551082
  N        23.6863862858        2.9367291285        3.0180273162
  N        25.2117678944        8.7789047883        2.9968193214
  N        26.1517579178       11.5658813389        2.9032328127
  N        24.2567461997       11.4538521514        2.9891809743
  N        26.7734790144        2.9953280204        3.0134644422
  N        27.3547291170       12.6856715617        2.9225310659
  N        21.6858633449        7.3646951044        3.0328935503
  N        26.7066491822        6.5516337656        2.9571504027
  N        27.2193787322        9.2214089354        2.9754236476
  N        21.6949959300        2.3664603566        2.9982187432
  N        22.5588777482        5.2562155619        2.8828282132
  N        27.9071144190        5.2898279210        2.9405083511
  N        23.0943666031        9.1692076402        2.9654565753
  N        23.9046279475        6.7340116101        2.9296480176
  C        16.1226941741       14.3896951068        2.9533394063
  C        15.0160976598       16.0956409004        2.9282939004
  C        18.0739281308       19.8652752144        2.9278623175
  C        18.1526593132       24.0376688002        2.9545307412
  C        21.1592043349       15.9702549509        2.9829231271
  C        20.1540575938       14.2192713003        2.9460972408
  C        19.7312624023       20.6498901529        2.9380564247
  C        18.5068627871       22.1631702275        2.9536088621
  C        14.5688170105        1.4636987770        2.9538935702
  C        14.5135475560       17.8472960238        2.9444056897
  C        17.5181286404       22.2431713887        2.9615279532
  C        16.4640576357       20.5829088725        2.9301687482
  N        18.0235916782        1.2111345899        2.9362572959
  N        16.0498708144        0.6546634534        2.9879778210
  N        16.5208539449       15.3680919847        2.9670466585
  N        18.0015876508       20.9293438757        3.0069774315
  N        18.9948534031       23.7388416861        2.9116014866
  N        17.2639942165       23.8364362052        3.0045337716
  N        19.6614729028       15.2018853369        2.9939578860
  N        20.2135638393        0.3308344639        2.9758752405
  N        14.4892730363       19.7371318989        3.0130327865
  N        19.6021840619       19.0679632374        2.8997997048
  N        20.1290014571       21.6095277773        2.9787406348
  N        14.5054533657       14.8980073628        2.9653381559
  N        15.4633440049       17.6747796724        2.9565455566
  N        20.7720609692       17.5598328645        2.9063238044
  N        15.9491074287       21.5813073932        2.8832679658
  N        16.5706217015       18.9675221822        3.0111357601
  C        23.3123339041       14.4868753780        2.9444966062
  C        22.2646901864       16.0825113791        2.9226284520
  C        25.3042659054       20.0188609993        2.9209229457
  C        25.1741466622       24.0031214607        2.9461671808
  C        28.2588491842       16.0504832331        2.9363532645
  C        27.2467311436       14.3194783140        2.9442773088
  C        26.8749144812       20.5920206290        2.9368330263
  C        25.7414808576       22.2203895836        2.9668209768
  C        21.7089217210        1.2682350896        2.9792117592
  C        21.6425499383       17.8376051483        2.9474450476
  C        24.6553322814       22.2367872236        2.9624025389
  C        23.5700502619       20.5867746787        2.9441056339
  N        25.2887702403        1.1932343391        2.9476932467
  N        23.1648689472        0.3130278072        2.8950473126
  N        23.8582364097       15.4720442113        2.9218088250
  N        25.1978617109       21.0810614840        2.9663116938
  N        26.1186138604       23.7869890570        2.9795939197
  N        24.2699222191       23.8042844155        2.9504774094
  N        26.7536236799       15.3186410637        3.0171816121
  N        27.3694852725        0.4205176602        2.9282610483
  N        21.6263793183       19.6914469834        2.9673739512
  N        26.7393168995       19.0492958064        2.9795827677
  N        27.2839271304       21.5646161428        2.9321575636
  N        21.7367535418       14.8627698304        2.9521257298
  N        22.5576228224       17.6629062236        3.0235121540
  N        27.9216731729       17.6307556537        2.9216694235
  N        23.0906487891       21.5743861966        2.9753705193
  N        23.7978971830       19.1508189239        2.9547434710
     224
 i =        7, E =     -1847.2886620753
  C         1.7479297459        1.8191906108        2.9631307666
  C         0.6925330420        3.5627327052        2.9621735828
  C         3.8435312351        7.7291605197        2.9429595311
  C         3.8119708622       11.6437406825        2.9098553762
  C         6.7422833461        3.7451412274        2.9515253870
  C         5.7214401425        2.2772225483        2.9494609976
  C         5.6252114134        8.4771192983        2.9238685701
  C         4.4431675397        9.9571440067        2.9266999319
  C         0.2406207249       13.7055286328        3.0024211537
  C         0.2702768225        5.4455247899        2.8994581222
  C         3.3704138265        9.7683674589        2.9804668249
  C         2.2322966690        8.0191719949        2.9671746375
  N         3.7792225593       13.4985694505        2.9195860009
  N         1.8993170466       13.0831003069        2.9657115358
  N         2.2351329708        2.7953052189        2.9280606902
  N         3.9465432257        8.7442220760        2.9495866981
  N         4.7293395454       11.5192937008        2.9395025162
  N         2.9837848484       11.3549652619        3.0407782515
  N         5.0157914188        3.2791941153        2.9546351747
  N         5.9792736147       12.5403746231        2.9522400281
  N         0.1913881572        7.2843965712        2.9054215639
  N         5.4693008007        7.0292447707        2.9140944163
  N         6.1192428592        9.4272552467        3.0183128670
  N         0.2233495064        2.3175269011        2.9202653693
  N         1.1039930944        5.1876051164        3.0737103461
  N         6.4855579383        5.3334891220        2.9678023263
  N         1.8369358253        9.0120466368        2.9165456238
  N         2.3906872501        6.5876549925        3.0060498195
  C         8.9517730231        2.0189040246        2.9433569675
  C         7.7996559981        3.5991103384        2.9120465547
  C        10.9951098874        7.5479297128        2.8988986767
  C        10.9414269216       11.6567593449        2.9827295756
  C        13.9969499399        3.5951827304        2.9302543348
  C        12.9513448640        1.7217541607        2.9480333141
  C        12.7228985208        8.3769923168        2.9517815684
  C        11.4702489237        9.9609482440        3.0071207126
  C         7.4738341249       13.5390402081        2.9820160017
  C         7.3958774998        5.4036389937        2.9254367164
  C        10.5533330740        9.8307048269        2.9268156865
  C         9.2363831534        8.4100266783        2.9174527341
  N        10.9813814594       13.4573910048        2.9516684629
  N         8.9069358265       12.4217185244        2.9491369198
  N         9.4252060346        2.9911394779        3.0088102463
  N        11.0497053475        8.5526943142        3.0263156927
  N        11.8929252514       11.5574193886        2.9919370681
  N        10.1163363699       11.4115336049        2.8951327613
  N        12.5270639464        2.7017667103        2.9949523562
  N        13.0562843156       12.9366188644        2.9656838430
  N         7.4261200766        7.2836567164        3.0267903080
  N        12.6247663615        6.7691348144        3.0228116568
  N        13.0925075448        9.3828992165        2.8625600674
  N         7.2674040603        2.4175105794        2.9907254893
  N         8.2909331471        5.1901492427        2.9368966564
  N        13.6802952184        5.1900949851        2.9968391609
  N         8.7935755165        9.4287705361        2.9781018869
  N         9.3318846176        6.8407284761        2.9172893822
  C         1.9858761430       14.6740647461        2.9570717227
  C         0.6356817339       16.0990487786        2.9219755779
  C         3.7983773445       20.0599125151        2.9419439152
  C         3.8049638902       24.0278719769        2.9435965769
  C         6.9640986053       15.9591402086        2.9738479614
  C         5.8971680508       14.1126428196        2.9449270899
  C         5.4150627560       20.4988572346        2.9400376936
  C         4.3682019295       22.2871121461        2.9379087713
  C         0.3072726689        1.2764498617        2.9609262693
  C         0.2933476145       17.8045044227        2.9266497756
  C         3.2381258155       22.2047166517        2.9607007157
  C         2.2104623486       20.4890840768        2.9318518514
  N         3.8653627416        1.1865762334        2.9331720516
  N         1.7295245200        0.0676926115        3.0037426275
  N         2.3240343580       15.6472206990        2.9600705707
  N         3.8508998254       21.1213752566        3.0008780808
  N         4.7538761470       23.9016563605        2.9125780431
  N         2.9490275338       23.7688822971        3.0143168209
  N         5.4847776391       15.1023367404        3.0127464453
  N         5.8229175629        0.7405769471        2.9803860333
  N         0.2642117318       19.6521765600        2.9878763099
  N         5.2707270058       19.0089909915        2.9100414014
  N         5.8854009451       21.4747561450        2.9891852225
  N         0.2111269529       14.7321755177        2.9471415731
  N         1.1932104634       17.6791391405        3.0232051813
  N         6.4959644925       17.5916514198        2.8533553161
  N         1.6531406392       21.4709645710        2.9152294675
  N         2.3376439738       19.0117513517        3.0030520005
  C         8.9154217856       14.0979900645        2.9513558689
  C         7.8478007805       15.7922822585        2.8884058838
  C        11.0529681317       19.8524446206        2.8977843763
  C        10.8865987924       24.0594207420        2.9641250456
  C        13.8931407515       16.0190379672        2.9478528651
  C        12.8915072436       14.3140216446        2.9416191327
  C        12.4817002828       20.6073088226        2.9376907328
  C        11.5621721815       22.3473555323        2.9734316607
  C         7.4423289321        1.4136664386        2.9813576100
  C         7.3826933185       17.7533951153        2.9660958548
  C        10.5994880909       22.0969654022        2.9719003023
  C         9.4765276523       20.2806991385        2.9336493439
  N        10.8579629482        1.1242325772        2.9520185654
  N         8.8876401870        0.4170390401        2.8893753073
  N         9.4050996515       15.0570072448        2.9540195440
  N        11.1301755098       20.9196989142        2.9937055620
  N        11.8168394494       23.9451585674        3.0241460536
  N        10.0591033023       23.7353931034        2.8825478493
  N        12.3108507845       15.2738261687        2.9977432144
  N        13.1230459351        0.2967541393        2.9413623401
  N         7.4042674717       19.6473660807        2.9914946432
  N        12.4898915331       18.7704918338        3.0183744792
  N        13.1286548081       21.6214192934        2.8771825638
  N         7.3809552878       14.5663538967        2.9743554955
  N         8.2221614529       17.3833422828        3.0123735154
  N        13.6695349836       17.5798903379        2.9293360505
  N         9.0932481939       21.2580163912        2.9904078419
  N         9.5858927884       18.7512801789        2.9456000366
  C        16.2230235003        2.3045947086        2.9709699134
  C        15.0799358583        3.8158127846        2.9665495858
  C        18.0337808893        7.4568272763        2.9108567301
  C        18.1831038517       11.6602896118        2.9377968991
  C        21.2428297969        3.4556196868        2.9411178470
  C        20.0391215439        1.8086596003        2.9570244946
  C        19.5409075709        7.9429421327        2.9091772487
  C        18.5269001951        9.5965301138        2.9038376797
  C        14.5891428459       13.8634509189        2.9825100767
  C        14.5259024595        5.4445327687        2.9169294544
  C        17.5788265196       10.0156828006        3.0284439088
  C        16.5884906554        8.2204565350        2.9623968597
  N        18.1073895655       13.4852861049        2.9250611132
  N        16.0048269023       12.7868343759        2.9262587123
  N        16.7387826984        3.2681642662        2.9407536547
  N        17.9781785185        8.4961868380        2.9809714597
  N        18.9504816803       11.2196265138        2.9694940832
  N        17.2281085842       11.6351339595        2.9871709475
  N        19.6408496198        2.7731804607        2.9182967708
  N        20.2949034105       12.6281041623        2.9697857742
  N        14.6200406110        7.3293286195        2.9488204793
  N        19.4737365680        6.3290984642        2.9439078644
  N        20.1217549481        8.8896302203        2.9873039236
  N        14.5822904888        2.5679335035        2.9123320134
  N        15.5031450965        5.3749597603        2.9916513813
  N        20.8580256629        5.0386788875        3.0165905521
  N        16.0412615558        9.2423463803        2.8825124102
  N        16.5574045745        6.4804299904        3.0118634711
  C        23.2548916368        1.8354839473        2.9401988244
  C        22.1805884256        3.6707031852        2.9252327800
  C        25.4478334133        7.7859484568        2.9752381648
  C        25.1609988585       11.7430883719        2.9311090506
  C        28.3420860201        3.7570355616        2.9330536319
  C        27.2508412101        2.0708612393        2.9382504883
  C        26.7766592265        8.1435375279        2.9506111290
  C        25.7154807879       10.0484503463        2.9831315271
  C        21.7185679621       13.7805268137        2.9400409048
  C        21.6571120717        5.3926824671        2.9382843948
  C        24.5702142520        9.9386506701        2.8835653223
  C        23.6521329480        8.1662159000        2.9280529682
  N        25.2259561461       13.6098485532        2.9835190768
  N        23.2802808589       12.9710176603        2.9743627267
  N        23.6728106448        2.8320649368        3.0317806911
  N        25.1769167591        8.8719906882        3.0121847271
  N        26.1179763669       11.6318144912        2.8929607325
  N        24.3007855930       11.5264097135        3.0087998349
  N        26.7793950975        3.0719185624        3.0261385646
  N        27.3280225016       12.5661714069        2.9161292995
  N        21.6542786963        7.2938859156        3.0427466093
  N        26.7329413569        6.4788765250        2.9584786418
  N        27.1732878405        9.1620275138        2.9799130443
  N        21.7591657312        2.2934161061        3.0092299611
  N        22.5867331943        5.2829089134        2.8562979662
  N        27.8732813146        5.3547245981        2.9354428425
  N        23.0178045321        9.1534657717        2.9655437808
  N        23.9005749319        6.8538603531        2.9301281201
  C        16.1205176266       14.2950689373        2.9537907299
  C        14.9669090307       16.1080240525        2.9246883827
  C        18.0779619081       19.9342801662        2.9155144263
  C        18.1631648812       24.0024515806        2.9559995201
  C        21.2417594580       15.8857207484        2.9892790503
  C        20.1613424291       14.1290890020        2.9426170927
  C        19.7867028040       20.6955882083        2.9295208558
  C        18.4314306568       22.1185215300        2.9527591853
  C        14.5224833219        1.5493105182        2.9591049307
  C        14.5113826456       17.8811456840        2.9428392334
  C        17.4906508693       22.3249727723        2.9648323557
  C        16.4435406143       20.7046272624        2.9275601050
  N        18.0132408719        1.1268832013        2.9343753449
  N        16.0838372667        0.8546634534        2.9921181389
  N        16.4577094943       15.2763223988        2.9696190426
  N        17.9393052665       20.9146093070        3.0325024868
  N        18.9820141996       23.7110400731        2.8856220880
  N        17.2442527491       23.9362185080        3.0308711866
  N        19.7006085822       15.0994334831        3.0003715910
  N        20.1833216155        0.3492598809        2.9761077890
  N        14.4920620347       19.7479770556        3.0150400328
  N        19.6720632948       19.1940890845        2.8933271730
  N        20.1345504951       21.6456332314        2.9865529533
  N        14.4839457581       14.9077542372        2.9705415338
  N        15.4359833567       17.7100873045        2.9607687600
  N        20.7977317309       17.4990752185        2.8897687938
  N        15.8531024810       21.7279520225        2.8719258408
  N        16.5054921679       19.0798489817        3.0215256096
  C        23.3331794654       14.6242683341        2.9443045000
  C        22.2988179805       16.1307150457        2.9157669646
  C        25.2907433236       20.0941463857        2.9122904809
  C        25.2035912698       24.0126565141        2.9386242949
  C        28.2991797211       16.0575847655        2.9369061210
  C        27.2914618142       14.2767186333        2.9419674704
  C        26.8864965126       20.6368021215        2.9340973461
  C        25.7094512414       22.2321265850        2.9714113827
  C        21.7567778710        1.2451317977        2.9800047117
  C        21.6274477407       17.7997496662        2.9390476687
  C        24.6888370842       22.2533970398        2.9638544407
  C        23.4895685370       20.6469418683        2.9403755656
  N        25.3326943469        1.1800948247        2.9475477189
  N        23.1985326625        0.1697472475        2.8825527731
  N        23.9760349150       15.6113306856        2.9173759287
  N        25.1998580764       21.0709916851        2.9735098157
  N        26.1150164616       23.7973110430        2.9913657194
  N        24.3357639875       23.8277380594        2.9516978956
  N        26.7805600559       15.2879541777        3.0311606897
  N        27.2883597505        0.4575995052        2.9253709828
  N        21.6100816060       19.6152189460        2.9702386259
  N        26.7786291918       19.1406554752        2.9835500856
  N        27.3007874200       21.6199608240        2.9300889396
  N        21.8188857298       14.8089696025        2.9513448970
  N        22.5540409360       17.7132590938        3.0543903294
  N        27.9600466139       17.6658804863        2.9095903632
  N        23.0538019295       21.6380729797        2.9812408134
  N        23.6954429815       19.2833165019        2.9541792362
     224
 i =        8, E =     -1855.6576205432
  C         1.7661264939        1.8008333941        2.9708309408
  C         0.6750630294        3.4969188757        2.9771209989
  C         3.8671012736        7.8333766664        2.9421225409
  C         3.7949138338       11.6122416740        2.8557434069
  C         6.6874309520        3.7785235902        2.9550077740
  C         5.6930093096        2.3303671831        2.9493961108
  C         5.7361409552        8.4937093166        2.9115941060
  C         4.5131796787        9.9555993593        2.9170859589
  C         0.2424290512       13.7231421645        3.0194909063
  C         0.2475338935        5.4013553368        2.8290092819
  C         3.4356073435        9.7492221607        2.9938812139
  C         2.2280366932        7.9572876046        2.9751378083
  N         3.7346749637       13.4485724636        2.9186260605
  N         2.0006016629       13.2289657099        2.9674863556
  N         2.2953299277        2.7709890281        2.9237912684
  N         4.0244171771        8.7790122716        2.9518055661
  N         4.7131049674       11.4997547815        2.9374849853
  N         2.9790188817       11.3299671564        3.1008322959
  N         4.9357941347        3.3197364068        2.9551190536
  N         5.9369661244       12.4297158091        2.9537073832
  N         0.1884813367        7.1938499173        2.9000381177
  N         5.5680792921        7.1849171682        2.9082196369
  N         6.2097954710        9.4165777455        3.0340887693
  N         0.1822141996        2.2936788760        2.9066998241
  N         1.0704295900        5.1537987222        3.1505116608
  N         6.4936870398        5.3640522078        2.9834303651
  N         1.8798321805        8.9737208596        2.9094712652
  N         2.3872695511        6.6262413501        3.0134331811
  C         8.9413422167        1.9178050105        2.9374349825
  C         7.7445025443        3.4976012247        2.9048734143
  C        10.9995439440        7.5950350964        2.8717156738
  C        11.0013628120       11.6485808272        3.0208193498
  C        14.0357265437        3.5674667064        2.9280252412
  C        12.9269731752        1.5915042673        2.9477546251
  C        12.8278977477        8.4956013502        2.9566557163
  C        11.4965385239       10.0069735969        3.0402888785
  C         7.5153633792       13.4269756835        2.9905407091
  C         7.4310050052        5.3177107162        2.9080001215
  C        10.5843936268        9.7926461819        2.8969853267
  C         9.1862005425        8.4491693437        2.9080144362
  N        11.0327811654       13.3886185307        2.9544517597
  N         9.0243549873       12.3074543517        2.9501803991
  N         9.4135862855        2.8951149616        3.0156606474
  N        11.0893693535        8.5189970052        3.0647020563
  N        11.9575001550       11.5987308429        3.0078281941
  N        10.1998269302       11.3847608120        2.8475012097
  N        12.5646875774        2.5889053737        3.0029348597
  N        13.0768032800       12.9813130980        2.9662769435
  N         7.4736181765        7.1644537660        3.0356421680
  N        12.7414777097        6.9374173484        3.0336503084
  N        13.1949662083        9.5202344467        2.8473635323
  N         7.1982355821        2.3788367102        2.9999247481
  N         8.3115158434        5.1024711127        2.9364639302
  N        13.7411584520        5.1740252411        3.0247945706
  N         8.7199263675        9.4841914800        2.9816567021
  N         9.2610608813        6.9267985892        2.9133686587
  C         2.0451397555       14.7853864015        2.9583894891
  C         0.5747701742       16.1623673718        2.9173172827
  C         3.7800478789       20.2241290734        2.9335253872
  C         3.7901993670       24.0424606976        2.9259138964
  C         6.9896352183       15.9440529520        3.0048928454
  C         5.8930172506       14.0044997508        2.9360182414
  C         5.3955129402       20.4711633130        2.9354806059
  C         4.4192003440       22.4124365062        2.9340702709
  C         0.2893980228        1.3136395630        2.9709024394
  C         0.3128194503       17.7522021735        2.9015280360
  C         3.1700590701       22.1601214872        2.9655697950
  C         2.1469650377       20.4203676557        2.9275165231
  N         3.8783448304        1.1603183762        2.9330431985
  N         1.7683408294        0.0961215464        3.0115517600
  N         2.3259495617       15.7732832041        2.9612991386
  N         3.9036435887       21.2499747875        3.0239007159
  N         4.7778167082       24.0443848294        2.8998157739
  N         2.9809215310       23.7016394487        3.0516744345
  N         5.5223116077       15.0104207760        3.0247004572
  N         5.7760872953        0.8761823453        2.9834240383
  N         0.2445142965       19.5607357737        2.9905664061
  N         5.2483026822       19.0650015390        2.9040077820
  N         5.9037738008       21.4662049162        2.9964222266
  N         0.1661249800       14.6996907522        2.9366836467
  N         1.2469054316       17.7598268080        3.0650146421
  N         6.4962878021       17.6142945960        2.8027790045
  N         1.5273861440       21.4001333265        2.9047286721
  N         2.3021901421       19.1142396421        3.0103896870
  C         8.9713991758       14.0088401983        2.9513891310
  C         7.8298077665       15.6432460607        2.8519397172
  C        10.9920583716       19.8847363098        2.8803268856
  C        10.8547562590       24.0672614247        2.9785654850
  C        13.8203387998       16.0153047654        2.9496330441
  C        12.9110060381       14.2353977195        2.9385190388
  C        12.3968320850       20.6202085845        2.9371472787
  C        11.6277788004       22.4083683255        2.9790078834
  C         7.4776526978        1.4459206173        2.9795434853
  C         7.3994562177       17.7114580575        2.9920411088
  C        10.6701187445       22.0600510486        2.9723325119
  C         9.4192559420       20.2559810013        2.9274204941
  N        10.8208243676        1.0448253276        2.9532963364
  N         8.9043716504        0.3577866573        2.8808169997
  N         9.4671869372       14.9621963476        2.9558999035
  N        11.2070774579       20.9020521627        3.0136882514
  N        11.7961311654       24.0089700819        3.0542504891
  N        10.0509639250       23.7314453863        2.8413083227
  N        12.2174660477       15.1916325187        3.0033164772
  N        13.0965254582        0.2666295108        2.9396488350
  N         7.3799383540       19.6032157900        2.9966303346
  N        12.4427627650       18.7632214699        3.0289661213
  N        13.1990964859       21.6502042747        2.8624217047
  N         7.3595410912       14.4263515494        2.9754493481
  N         8.2018878400       17.2445525161        3.0356446806
  N        13.6684561572       17.5640884253        2.9222615919
  N         9.1033240383       21.2333423489        2.9990770620
  N         9.4802532671       18.7709015965        2.9433325024
  C        16.2455530291        2.3674461816        2.9763281718
  C        15.1393454171        3.8867722583        2.9717749400
  C        17.9942381692        7.4481063813        2.8952959345
  C        18.2633068367       11.6481039516        2.9140609519
  C        21.2487188101        3.3170817306        2.9489578237
  C        19.9728426808        1.7269666286        2.9609056828
  C        19.5699262846        7.9116902086        2.8971429938
  C        18.4719884101        9.4388185504        2.8843287464
  C        14.6293615748       13.9595157123        2.9859345927
  C        14.5808065385        5.4199610559        2.8724234322
  C        17.5454434365       10.1016626670        3.0550165671
  C        16.6258275022        8.2319531525        2.9666110861
  N        18.1409792197       13.4198702598        2.9215335825
  N        16.0107877433       12.7495673671        2.9247878730
  N        16.8038139418        3.3210474815        2.9342361033
  N        17.8973294680        8.4281451665        3.0006778892
  N        18.9561943222       11.0680423998        2.9772251662
  N        17.2857938253       11.7314279412        3.0067588823
  N        19.5640515919        2.6846388479        2.9105152208
  N        20.2960116429       12.5852408700        2.9723229163
  N        14.6713006793        7.2966274682        2.9454057945
  N        19.5185490570        6.3614343370        2.9427797361
  N        20.1839211795        8.8448009947        2.9923880181
  N        14.6542214325        2.6323735272        2.8981019921
  N        15.5761987752        5.4312027681        3.0099579977
  N        20.9183671008        4.8932273226        3.0644000607
  N        16.0025485689        9.2821082375        2.8679524065
  N        16.5038991623        6.4322409186        3.0255278508
  C        23.2466618362        1.7347490789        2.9310778991
  C        22.1871729723        3.6623746449        2.9131771685
  C        25.5436087544        7.9859484568        2.9759213192
  C        25.1936944623       11.7976998058        2.9070828655
  C        28.3172098526        3.8412352987        2.9211473122
  C        27.1950651820        2.1543535561        2.9299863659
  C        26.7565736282        8.0074083165        2.9468171330
  C        25.7253298284       10.1217384972        2.9887054429
  C        21.7115108464       13.8217753562        2.9391954633
  C        21.6710980916        5.3418266736        2.9287013864
  C        24.4675825473       10.0739047433        2.8701167252
  C        23.6463960148        8.1520219421        2.9232263979
  N        25.2442806628       13.6000366524        2.9869193901
  N        23.3427689999       13.1073102145        2.9745830564
  N        23.6643870602        2.7477662337        3.0464290131
  N        25.1195813743        9.0660907037        3.0332265530
  N        26.1395914752       11.7068698657        2.8785570564
  N        24.3291263533       11.6592170851        3.0463455798
  N        26.7274145350        3.1754065864        3.0406687401
  N        27.3654472115       12.3692015984        2.9057869584
  N        21.6665439658        7.2262220299        3.0528066833
  N        26.7253337426        6.3758104850        2.9604653256
  N        27.1260980651        9.0605938749        2.9845471593
  N        21.7845551909        2.2324300909        3.0248579857
  N        22.6134298438        5.2888933225        2.8215261850
  N        27.8085181406        5.4440268244        2.9327313532
  N        22.9250979887        9.1557101297        2.9644893115
  N        23.9418859775        7.0112046272        2.9305396046
  C        16.1286260129       14.1810736120        2.9542773841
  C        14.9298251251       16.1290385717        2.9196399407
  C        18.0496522881       19.9920313473        2.8871495441
  C        18.1704000585       23.9794844353        2.9633551316
  C        21.2793976259       15.7639447426        2.9977772920
  C        20.1826358196       14.0202786789        2.9369290181
  C        19.8036005447       20.7334030037        2.9168645141
  C        18.3384350641       22.0771934974        2.9513460655
  C        14.4942750395        1.6737904912        2.9689676722
  C        14.4886735000       17.9155952917        2.9407061756
  C        17.4217795897       22.3589377090        2.9688979327
  C        16.3415518260       20.8106759762        2.9241139456
  N        17.9618412466        1.0502227166        2.9323912830
  N        16.0944868295        1.0263110024        2.9953284071
  N        16.4059898718       15.1889878000        2.9729096848
  N        17.8641800288       20.8838505959        3.0759649896
  N        18.9762539576       23.6922505366        2.8414643515
  N        17.2601127289       23.9659647936        3.0681577195
  N        19.6825868261       14.9747982019        3.0096086301
  N        20.1442177950        0.3903834654        2.9751619623
  N        14.4221867408       19.7443695489        3.0150216711
  N        19.7045669246       19.3180229100        2.8878738196
  N        20.1127130625       21.6810925571        2.9986645228
  N        14.4575468318       14.9477257110        2.9773588554
  N        15.4230130189       17.7533890504        2.9667448272
  N        20.8139724309       17.3900934743        2.8651267034
  N        15.7124381591       21.8506700210        2.8614323917
  N        16.3815876387       19.2225012002        3.0329325574
  C        23.3784439937       14.6871753478        2.9429364300
  C        22.3297846816       16.1721909510        2.9075817157
  C        25.2908032349       20.2187826430        2.8948120789
  C        25.1962458654       24.0082782085        2.9219727025
  C        28.2304045584       16.0382536826        2.9406671256
  C        27.3700306791       14.1281255729        2.9403301896
  C        26.9040357849       20.6696094737        2.9312516574
  C        25.6854186053       22.2501698853        2.9779662690
  C        21.8119690630        1.2265699971        2.9787593849
  C        21.6025310519       17.7462097106        2.9244690398
  C        24.6612545851       22.2693874656        2.9646190572
  C        23.4040228234       20.6503623855        2.9349996919
  N        25.3494031797        1.1589962956        2.9474996132
  N        23.2419575677        0.0384885252        2.8678706629
  N        24.0174916040       15.6550337752        2.9114062792
  N        25.1754893896       21.1089145436        2.9889962269
  N        26.1002475755       23.7984310751        3.0101765680
  N        24.3336380630       23.8464572852        2.9544107564
  N        26.7335920015       15.1545238518        3.0483912815
  N        27.1917717709        0.5851514008        2.9216345478
  N        21.5518642031       19.5229791581        2.9731763948
  N        26.8116465918       19.2506322016        2.9886048611
  N        27.3173523066       21.6739140282        2.9283440241
  N        21.8851994073       14.7773245269        2.9502997500
  N        22.5455144606       17.7395030796        3.0998900163
  N        27.9697053163       17.6776455823        2.8920494583
  N        22.9904849913       21.6522365240        2.9896344550
  N        23.6349516785       19.4220244091        2.9532126389
     224
 i =        9, E =     -1862.6457308517
  C         1.7122698242        1.7403265351        2.9793822921
  C         0.6284222505        3.3989503433        2.9941990960
  C         3.8789724898        7.9515460948        2.9402025875
  C         3.8166521995       11.5725365139        2.7635695163
  C         6.6196650786        3.8421926903        2.9586045267
  C         5.6597321739        2.3899866527        2.9493124096
  C         5.8523665572        8.5237371081        2.8948907121
  C         4.5993968896        9.9582586523        2.9062522554
  C         0.2976403110       13.8122527608        3.0433106120
  C         0.2612531530        5.3620425018        2.7281499886
  C         3.4744845132        9.7289721415        3.0105994581
  C         2.2065642490        7.9391323556        2.9823978495
  N         3.7135691593       13.3874706727        2.9175179216
  N         2.0805528800       13.3267398472        2.9687753121
  N         2.3130529755        2.7169076433        2.9193031317
  N         4.0996697997        8.8409726266        2.9548972391
  N         4.7513865805       11.4752878817        2.9428098641
  N         3.0111514136       11.2868188279        3.1888874924
  N         4.8577517513        3.3874237462        2.9554865747
  N         5.9064298194       12.3639836759        2.9549552299
  N         0.2050229789        7.1146987995        2.8955949597
  N         5.6485975671        7.3732307366        2.9025182852
  N         6.3271549807        9.4304174699        3.0536074985
  N         0.1224419021        2.2258874234        2.8883168556
  N         1.0516234113        5.0748951788        3.2509713837
  N         6.4800716753        5.4222326614        3.0040987255
  N         1.8745341257        8.9911831329        2.9037036756
  N         2.3688714209        6.7036612648        3.0194435146
  C         8.9237845350        1.8020575225        2.9300138220
  C         7.6913186778        3.3627691345        2.8993076916
  C        11.0106536616        7.6358664385        2.8190909738
  C        11.0261591829       11.6435614721        3.0917265556
  C        14.0523047469        3.5680086493        2.9280645706
  C        12.8924075232        1.5131193246        2.9456333313
  C        12.8860912958        8.5562933984        2.9618404307
  C        11.5358701681       10.0601056072        3.0866191943
  C         7.5553373673       13.3365752293        3.0003282977
  C         7.4578897625        5.2303927029        2.8821785241
  C        10.6171251124        9.7432732631        2.8561943299
  C         9.1516310323        8.4423694390        2.8983201228
  N        11.0709000412       13.3309410265        2.9578690646
  N         9.1340232918       12.2595701635        2.9506659693
  N         9.4127596625        2.7872853564        3.0211756823
  N        11.1402691538        8.4949030112        3.1271833445
  N        12.0041845770       11.6384141327        3.0228935596
  N        10.2439410766       11.3319195182        2.7662297681
  N        12.5727484408        2.5376990273        3.0101139750
  N        13.1373214041       13.0089792107        2.9656213045
  N         7.5193719472        7.0411517067        3.0446931473
  N        12.8190566842        7.0549403162        3.0458592849
  N        13.2554151167        9.5881627232        2.8338782943
  N         7.1072712828        2.3408758557        3.0107242468
  N         8.3090753355        4.9743859319        2.9405188469
  N        13.7944833829        5.1734063003        3.0696462510
  N         8.6875113645        9.4916471233        2.9840057625
  N         9.2257198116        6.9916599661        2.9102985383
  C         2.1016359037       14.8315760213        2.9595364320
  C         0.5448570961       16.2443839411        2.9099978051
  C         3.7312729573       20.3176389686        2.9196933805
  C         3.7941964105       24.0698170811        2.8905868420
  C         6.9733029392       15.9346120773        3.0586130344
  C         5.8802410360       13.9197019013        2.9249495893
  C         5.3867877178       20.4754241635        2.9316764319
  C         4.4939549902       22.5065161542        2.9299704710
  C         0.2329482387        1.3030739421        2.9879398574
  C         0.3306557825       17.7161832818        2.8646320215
  C         3.1315520879       22.0859579463        2.9679025527
  C         2.0967054446       20.3141215145        2.9224977589
  N         3.8664170730        1.1670299967        2.9328936571
  N         1.7327360066        0.0459143234        3.0185256702
  N         2.3099390254       15.8434198071        2.9618688222
  N         3.9780862627       21.3215782254        3.0495827097
  N         4.8074313968       24.1453912133        2.8858670358
  N         3.0437887461       23.5921562779        3.1090572127
  N         5.5094559570       14.9418798840        3.0369104244
  N         5.7160547751        0.9812897386        2.9868181117
  N         0.2325503961       19.4715753162        2.9913476272
  N         5.2318859888       19.1411427408        2.8978539497
  N         5.9826639652       21.4991457130        3.0017760797
  N         0.1373933620       14.7348698356        2.9191169674
  N         1.2943618821       17.8509512011        3.1165289680
  N         6.4685443397       17.6339921034        2.7382622801
  N         1.4425028723       21.2941275904        2.8927892859
  N         2.2513658034       19.1152941175        3.0176437013
  C         9.0356396888       13.9790735056        2.9518407133
  C         7.7761066033       15.5318119974        2.7933764676
  C        10.9801916836       19.9465748876        2.8556155842
  C        10.8212207237       24.0783928828        3.0074437116
  C        13.7771040787       16.0148271011        2.9505164104
  C        12.9471936202       14.1281244008        2.9354790413
  C        12.3786552362       20.5871474041        2.9346190035
  C        11.7024035549       22.4657391743        2.9850999044
  C         7.4910899804        1.4599515579        2.9752585465
  C         7.3920502712       17.6790002932        3.0314488856
  C        10.7012028554       22.0215441527        2.9721538545
  C         9.3888168155       20.2166816850        2.9188243456
  N        10.7859294628        0.9793193992        2.9558107004
  N         8.8999352711        0.2826379676        2.8742783644
  N         9.5006371346       14.9472470274        2.9572248955
  N        11.2740162519       20.9186811638        3.0405314554
  N        11.7919208447       24.0744851370        3.0894366848
  N        10.0204622131       23.7241912641        2.7784310990
  N        12.1856322222       15.0955258913        3.0070431698
  N        13.0743134480        0.3019935849        2.9366302643
  N         7.3482115836       19.5747151047        3.0020159445
  N        12.4309354163       18.7726528663        3.0377273110
  N        13.2493951204       21.6307859357        2.8474836495
  N         7.3125079133       14.3069571000        2.9744354443
  N         8.1791959280       17.1312898924        3.0607003227
  N        13.6409658997       17.5360261432        2.9144594018
  N         9.0820118610       21.2078239882        3.0094467185
  N         9.4483913133       18.8137809440        2.9417867710
  C        16.3139452625        2.3947584756        2.9811307605
  C        15.2087550795        3.9441190701        2.9782086535
  C        17.9845458096        7.4527081927        2.8693898122
  C        18.3153733044       11.6259290756        2.8783476654
  C        21.2696521923        3.2158054386        2.9593867764
  C        19.9540828297        1.6604984987        2.9658338093
  C        19.5768172825        7.8343510821        2.8834810597
  C        18.4202435656        9.2506378497        2.8689347350
  C        14.6939585063       14.0586456934        2.9885043215
  C        14.6569590485        5.3939493674        2.8030435373
  C        17.4680671986       10.1594225056        3.0759502375
  C        16.6420940531        8.2158377483        2.9695558361
  N        18.1749303343       13.3633353081        2.9182082268
  N        16.0235065409       12.6966525311        2.9239377458
  N        16.8564826859        3.3421739616        2.9264399128
  N        17.7994161938        8.3779957364        3.0320532597
  N        18.9400978621       10.8680423998        2.9898845622
  N        17.2947963841       11.7935873629        3.0293781343
  N        19.5194733328        2.6264137242        2.9010386305
  N        20.3025740036       12.6332254226        2.9740452605
  N        14.6972383505        7.2692044242        2.9421753528
  N        19.5371650880        6.3384235054        2.9405321577
  N        20.2432542083        8.7651538146        2.9955310991
  N        14.7168478446        2.7316543782        2.8771912988
  N        15.6830223132        5.4738465398        3.0313439101
  N        20.9648916627        4.7768230073        3.1344113946
  N        15.9262228568        9.2931964773        2.8534939083
  N        16.4837066623        6.4256879708        3.0426622279
  C        23.2642504411        1.6983885956        2.9199342408
  C        22.1851858906        3.6417228583        2.8950409277
  C        25.5952618555        8.1490340521        2.9782811435
  C        25.2032602116       11.8319335966        2.8632670924
  C        28.2926420833        3.9244231587        2.9072449354
  C        27.1047597799        2.1913205510        2.9222197123
  C        26.8035245565        7.9353889645        2.9422556902
  C        25.7893869594       10.1761295534        2.9911537288
  C        21.7283276557       13.8866315816        2.9377721026
  C        21.6897894543        5.2960220515        2.9103049980
  C        24.3895380148       10.2052532321        2.8574883845
  C        23.6002720900        8.1460413155        2.9168578758
  N        25.2451354716       13.5898365962        2.9909098584
  N        23.3979417447       13.2086150524        2.9731505872
  N        23.6905670647        2.7356455340        3.0585007484
  N        25.0974757209        9.2437672740        3.0565202755
  N        26.1596658154       11.7608547338        2.8640025757
  N        24.3241367429       11.7766956839        3.1051625738
  N        26.6974054304        3.2482958387        3.0523783219
  N        27.3820097197       12.4435059253        2.8953504655
  N        21.6591588814        7.1532633352        3.0631005459
  N        26.7533672510        6.3773225603        2.9608849015
  N        27.1776035878        9.0240650283        2.9882900582
  N        21.7989852642        2.1541245519        3.0453926129
  N        22.6408123435        5.2705949239        2.7811081559
  N        27.7836735240        5.5343629806        2.9376691910
  N        22.8503519139        9.1786296577        2.9612447445
  N        23.9367312954        7.1358803060        2.9310264607
  C        16.1419219550       14.0496555886        2.9547825107
  C        14.9426436417       16.1438600347        2.9142507144
  C        18.0258048223       20.1085836661        2.8269892123
  C        18.1608570706       23.9478578173        2.9792966877
  C        21.3050414332       15.6849564242        3.0057087608
  C        20.1797576625       13.9720073834        2.9314776138
  C        19.8164140150       20.7701418828        2.9002042127
  C        18.2890265351       22.0647376350        2.9498820737
  C        14.4824828508        1.8247922844        2.9842433723
  C        14.4590796660       17.9319841859        2.9391979758
  C        17.3154712194       22.4027700398        2.9736418832
  C        16.2728516929       20.8564861844        2.9227119324
  N        17.9721219646        0.9690044642        2.9301985810
  N        16.1116059248        1.2116312453        2.9983716330
  N        16.3984994541       15.0897964766        2.9755181306
  N        17.7979052257       20.9319688716        3.1489556042
  N        18.9834886088       23.6956899652        2.7763985037
  N        17.2343462703       23.9989861040        3.1173281375
  N        19.6485565139       14.9246860173        3.0211497309
  N        20.1179253945        0.3663906026        2.9743077460
  N        14.4012999551       19.7188670827        3.0129278532
  N        19.7110865861       19.4777682679        2.8840276237
  N        20.1129347348       21.7134840531        3.0152331023
  N        14.4633895726       14.9984783189        2.9849910788
  N        15.4290162803       17.7877845371        2.9724573288
  N        20.7843323923       17.3097339656        2.8335437912
  N        15.6048099899       21.8902064579        2.8531411511
  N        16.3111025796       19.3646957923        3.0451532739
  C        23.4047566066       14.7420318610        2.9416865619
  C        22.3357426374       16.2642170975        2.9036021344
  C        25.3222475386       20.2802980870        2.8602273844
  C        25.1992462799       23.9633648643        2.8927194165
  C        28.1656941096       16.0803003506        2.9468272336
  C        27.3603533516       14.0975454276        2.9403327131
  C        26.9222002888       20.6495322351        2.9284678684
  C        25.6856136425       22.2408995797        2.9857897717
  C        21.8447470750        1.1854742444        2.9734242219
  C        21.5540627121       17.7074954235        2.9054665652
  C        24.6069813077       22.2045025670        2.9641376179
  C        23.3244956209       20.6077523607        2.9288394666
  N        25.3265261416        1.1152458307        2.9472280837
  N        23.2923209585       -0.0059802147        2.8544155729
  N        23.9909798961       15.7096382512        2.9046023987
  N        25.1633265120       21.1106364300        3.0222634683
  N        26.1191705726       23.7641532889        3.0361712964
  N        24.3438058506       23.7753474357        2.9615698227
  N        26.6757573709       15.1385176900        3.0643382750
  N        27.0673942116        0.6623189864        2.9181481051
  N        21.4884310343       19.4303048909        2.9748028698
  N        26.8600786231       19.2710987069        2.9941253342
  N        27.3368371272       21.6724777118        2.9271867983
  N        21.9433186822       14.7880977228        2.9474705218
  N        22.5293208956       17.8098538165        3.1561906021
  N        27.9521012542       17.7489471426        2.8753377173
  N        22.8842442741       21.6166677242        2.9976409183
  N        23.5913167595       19.5218454318        2.9524501772
     224
 i =       10, E =     -1871.5608087001
  C         1.6753518039        1.7389252207        2.9906559420
  C         0.5824169725        3.3175664542        3.0110625466
  C         3.8633003907        8.0020608076        2.9363288930
  C         3.8367179425       11.5341791176        2.6253889137
  C         6.5112955237        3.8767046072        2.9619760576
  C         5.6135663314        2.4087527812        2.9489499129
  C         5.8770291342        8.4582749248        2.8703172506
  C         4.7242312821        9.9185334661        2.8933082593
  C         0.3289165301       13.8526934540        3.0844524812
  C         0.2972511915        5.3279140848        2.6003492031
  C         3.5370102023        9.6920253067        3.0334358082
  C         2.1859758302        7.8940528448        2.9879799232
  N         3.6944894166       13.3312151821        2.9159576948
  N         2.1405101166       13.4321710795        2.9699190345
  N         2.3430184871        2.7299240046        2.9147933794
  N         4.2046209432        8.8644456458        2.9601850236
  N         4.7769303647       11.4030368682        2.9619305780
  N         3.0515062132       11.2189265650        3.3040514693
  N         4.7519785197        3.4228939437        2.9567410934
  N         5.8806530266       12.3256834190        2.9562604410
  N         0.2235434898        7.0328514457        2.8903340911
  N         5.6517682406        7.4156832424        2.8928087337
  N         6.4624247915        9.3506557610        3.0805925632
  N         0.0774876964        2.1661995477        2.8540969173
  N         1.0437838353        4.9842816460        3.3758150134
  N         6.4640103232        5.4297331605        3.0298170446
  N         1.9004480344        8.9939494698        2.8986861464
  N         2.3277894335        6.7061252582        3.0225424238
  C         8.9054571847        1.7476664421        2.9197068300
  C         7.6421083699        3.2735648397        2.8952263609
  C        10.9640953063        7.6735783917        2.7120502927
  C        11.0602893093       11.6652187596        3.2071438695
  C        14.0574644439        3.5525316097        2.9344363800
  C        12.8429216395        1.4438227581        2.9413011126
  C        12.8848791211        8.5580654482        2.9691675033
  C        11.5818133655       10.0812798695        3.1455761232
  C         7.5840436077       13.2888163049        3.0126837458
  C         7.4688074940        5.1254285668        2.8410009351
  C        10.6507433762        9.7042166197        2.8073703438
  C         9.0579610434        8.4158378409        2.8862791305
  N        11.0916857087       13.3129396193        2.9630017348
  N         9.1788619203       12.1993502640        2.9498653639
  N         9.4211362598        2.7433251056        3.0273601174
  N        11.1816334889        8.4666885104        3.2428151247
  N        12.0427856134       11.6350342183        3.0337645348
  N        10.3060328763       11.2741675870        2.6396338115
  N        12.5707939492        2.4995504021        3.0170071332
  N        13.2237281814       13.0516331745        2.9648817833
  N         7.4971694066        6.8981467365        3.0531062421
  N        12.8114223585        7.1510031234        3.0595866171
  N        13.2908488483        9.5946982518        2.8189137700
  N         7.0114865364        2.3464557414        3.0261017467
  N         8.3312534140        4.8862552788        2.9550796618
  N        13.8453610121        5.1344251829        3.1346826392
  N         8.6748391863        9.4926514814        2.9852338349
  N         9.1448279149        7.0488811321        2.9073194983
  C         2.1566995705       14.8643748187        2.9607482461
  C         0.5078359119       16.2769194813        2.8955289680
  C         3.6652055609       20.4079946692        2.8979641826
  C         3.8707956845       24.1112675958        2.8299177155
  C         6.9923876244       15.9099940702        3.1477582228
  C         5.8602697381       13.8381161905        2.9102243250
  C         5.3849147945       20.4507617239        2.9269767750
  C         4.5870194115       22.5550648586        2.9239515581
  C         0.1642985701        1.2905432214        3.0252373142
  C         0.3636312305       17.6795071159        2.8116052919
  C         3.1176323282       22.1135091946        2.9643114867
  C         2.0530610735       20.3168337102        2.9164981873
  N         3.8362858635        1.1824325986        2.9317394641
  N         1.7098968531        0.0638454578        3.0244119021
  N         2.3098812537       15.9028862342        2.9626877063
  N         4.0396878620       21.3945138514        3.0850936663
  N         4.8900376607       24.1806313746        2.8705625430
  N         3.1341624899       23.5702059892        3.1990994223
  N         5.5264590361       14.8758725848        3.0511838545
  N         5.6732965042        1.0946881685        2.9917534079
  N         0.2757512216       19.3833224514        2.9896361034
  N         5.1966907762       19.2099916648        2.8916523714
  N         6.0747520951       21.5106985093        3.0056218017
  N         0.0867494508       14.7172625792        2.8828466135
  N         1.3304095418       17.8946496292        3.1789186765
  N         6.4760975895       17.6297600478        2.6568654762
  N         1.3733456033       21.3293827588        2.8804639385
  N         2.1689397865       19.1473383427        3.0296028033
  C         9.0482820970       13.9458163362        2.9529464241
  C         7.7588427650       15.5444503531        2.7016364323
  C        10.9812136695       19.9990717919        2.8157180173
  C        10.7938083239       24.1045269621        3.0593368588
  C        13.8005658473       16.0656009115        2.9500437437
  C        12.9949120567       14.0355972899        2.9317499596
  C        12.3662662309       20.5494648389        2.9298292668
  C        11.7516800373       22.5173820414        2.9912894792
  C         7.4909794484        1.5214964822        2.9665349373
  C         7.4138085011       17.6563642636        3.0858772781
  C        10.7135657767       21.9775289168        2.9711639691
  C         9.3584732522       20.1811855032        2.9070358163
  N        10.7214818775        0.9324060493        2.9609217177
  N         8.8840783283        0.2887442746        2.8688997753
  N         9.4989278816       14.9538820202        2.9582356712
  N        11.3203698008       20.9239445936        3.0845841980
  N        11.7923135498       24.1311327482        3.1301946873
  N         9.9923391505       23.7143070680        2.6845044714
  N        12.2702162095       15.0381931382        3.0118082120
  N        13.0451431408        0.3564592983        2.9322267936
  N         7.3201276917       19.5407687886        3.0093927912
  N        12.4229864581       18.7726215712        3.0448036870
  N        13.2646675049       21.6149901177        2.8308050965
  N         7.3385265288       14.2372743637        2.9676286782
  N         8.2660858518       17.1512455721        3.0923705489
  N        13.5932810938       17.5329004745        2.9049563101
  N         9.0422883695       21.1932291551        3.0219764307
  N         9.4326762225       18.8730073713        2.9391551096
  C        16.4320615731        2.4003295899        2.9882773260
  C        15.2924577203        3.9469265911        2.9864078381
  C        18.0002581727        7.5046406194        2.8185455145
  C        18.3160306307       11.6617190128        2.8360071354
  C        21.3066797217        3.2001316880        2.9745724642
  C        19.9304528242        1.6444813958        2.9724860631
  C        19.5615817683        7.7775622760        2.8673380180
  C        18.3945181925        9.2643915031        2.8466857677
  C        14.7849450919       14.1624998525        2.9882730546
  C        14.7363913432        5.3400383188        2.7052703387
  C        17.4101836530       10.1480301555        3.0957376208
  C        16.6134631283        8.1661933244        2.9699644871
  N        18.1858500960       13.3561104919        2.9154877789
  N        16.0401519800       12.6156908899        2.9246250421
  N        16.9390694517        3.3490852967        2.9149849491
  N        17.7962419835        8.3815924940        3.0993056559
  N        18.9416866403       10.8696350096        3.0069877928
  N        17.3087831032       11.7788053323        3.0542119188
  N        19.5097096039        2.6346177663        2.8895363362
  N        20.3305986771       12.7412989280        2.9740104331
  N        14.6770577892        7.2194215831        2.9372153066
  N        19.5340571636        6.3248780078        2.9359146891
  N        20.2413816489        8.7270767301        2.9973942755
  N        14.7753674811        2.8090621940        2.8371513057
  N        15.7843239942        5.4541256640        3.0553100655
  N        20.9499510105        4.7501129877        3.2451473753
  N        15.8485928268        9.2807410542        2.8389291385
  N        16.4845440725        6.4825906873        3.0652396457
  C        23.2955279121        1.6962770168        2.9063719982
  C        22.2277469228        3.6173464745        2.8653139054
  C        25.6780743072        8.2578704808        2.9821949188
  C        25.1726609274       11.8337651109        2.7849794253
  C        28.2704561145        3.9934361259        2.8894396062
  C        27.0095525746        2.2048816568        2.9122087323
  C        26.8485244497        7.8270211939        2.9367587385
  C        25.8852101010       10.2306714840        2.9928053366
  C        21.7797608368       13.9413107199        2.9358673283
  C        21.6965974705        5.2631642547        2.8798332122
  C        24.3341123673       10.3102208990        2.8425390524
  C        23.5369368637        8.1226331797        2.9075672164
  N        25.2769621124       13.5427161755        2.9943504009
  N        23.4566907632       13.2545975847        2.9690416406
  N        23.7921842196        2.7710102450        3.0687083002
  N        25.1084138981        9.3664292984        3.0826353373
  N        26.1714102882       11.8119151615        2.8497149390
  N        24.2744181374       11.8634922328        3.1994089787
  N        26.6803936382        3.3164699760        3.0641073149
  N        27.4332912915       12.3825991874        2.8849999797
  N        21.6235371313        7.0945068156        3.0737227318
  N        26.7962279439        6.3080531575        2.9599935548
  N        27.2397090112        8.9612648687        2.9907671713
  N        21.8221628588        2.1064721847        3.0756939380
  N        22.6642669079        5.2384514342        2.7286942230
  N        27.7993969491        5.6036941667        2.9489022517
  N        22.7949947896        9.1854702770        2.9564672480
  N        23.9336944588        7.2632165253        2.9332751635
  C        16.1293380395       13.9159107973        2.9542519491
  C        14.9729724097       16.1739813882        2.9086226799
  C        18.0084544168       20.2246619575        2.7034123828
  C        18.1084384730       23.8972843017        3.0093402670
  C        21.3480134508       15.6008364667        3.0152230304
  C        20.1697534566       13.9467734903        2.9273524239
  C        19.8392972106       20.7862816108        2.8742648541
  C        18.2072131658       22.0296107075        2.9497114901
  C        14.4766105927        1.9510081474        3.0115333548
  C        14.4130262003       17.9967221669        2.9380861635
  C        17.1378213062       22.4271375452        2.9775809543
  C        16.2493005972       20.8519459148        2.9237165217
  N        18.0249493873        0.8684824725        2.9296427871
  N        16.1462765175        1.4116312453        3.0053385577
  N        16.3808675172       14.9901465825        2.9775799339
  N        17.6784041404       20.9791497593        3.2843527526
  N        18.9451904183       23.6684649402        2.6783565197
  N        17.1653893181       24.0001153706        3.1825384103
  N        19.6269296427       14.9075629587        3.0362831870
  N        20.0749485887        0.3754756535        2.9759340670
  N        14.3932416249       19.7428419521        3.0074829874
  N        19.7118199431       19.6211966524        2.8757969328
  N        20.0886800823       21.7355500558        3.0402260282
  N        14.4995580904       15.0604160814        2.9953928520
  N        15.4132995827       17.8296299391        2.9777947763
  N        20.7412690028       17.2056199168        2.7875612236
  N        15.4511832405       21.8836730591        2.8456820283
  N        16.2811455149       19.4473236570        3.0567561596
  C        23.4478620256       14.7257083099        2.9416476317
  C        22.3712856227       16.3057583647        2.9035240668
  C        25.3734167396       20.3528521478        2.7787140654
  C        25.2024749834       23.9269819638        2.8366696546
  C        28.0959555810       16.1044924320        2.9578429817
  C        27.4018052650       13.9920008776        2.9403364224
  C        26.9865636344       20.6071651331        2.9250841241
  C        25.6740037450       22.2081132093        2.9968521706
  C        21.8405669445        1.1759967166        2.9583815871
  C        21.5057789171       17.6415584372        2.8879599566
  C        24.5023194567       22.2159205855        2.9631280455
  C        23.2263104416       20.6116794951        2.9207420718
  N        25.2859636962        1.0844376903        2.9475529719
  N        23.3066064251        0.0474742531        2.8408288346
  N        23.9808985673       15.7092700164        2.8961214506
  N        25.1018410205       21.1392725223        3.1025050784
  N        26.1257693069       23.7006936793        3.0750152582
  N        24.2943869743       23.7967545688        2.9824255561
  N        26.6463192632       15.0645942944        3.0830993585
  N        26.9426486004        0.7067606143        2.9146024433
  N        21.4474833881       19.3087667353        2.9739294573
  N        26.9246912965       19.3091773989        3.0015949545
  N        27.3533109271       21.6621059190        2.9265049016
  N        22.0225759616       14.7879712865        2.9418822876
  N        22.4983617208       17.8188933953        3.2269022036
  N        27.9441914043       17.8032800107        2.8607481804
  N        22.7284594273       21.6473969896        3.0063046090
  N        23.5460484861       19.6764643494        2.9504188287
     224
 i =       11, E =     -1880.4336366108
  C         1.6268299462        1.7365175892        3.0083052155
  C         0.5423374926        3.2724163807        3.0243740737
  C         3.9137233708        8.0556122621        2.9292811626
  C         3.8673547916       11.5165162804        2.4664013005
  C         6.4101128723        3.9416498726        2.9659673791
  C         5.5104852046        2.4032043958        2.9480018239
  C         5.9227141400        8.3594485453        2.8404462714
  C         4.8697501340        9.9265283487        2.8740723567
  C         0.3951367386       13.9117342042        3.1730399443
  C         0.2856328588        5.3137265100        2.4738549579
  C         3.6322295861        9.6687179912        3.0667151146
  C         2.1522725881        7.8726990665        2.9922600257
  N         3.7348265600       13.2860648234        2.9153959919
  N         2.2058566157       13.5264522109        2.9703046389
  N         2.3572409031        2.7539011176        2.9107498869
  N         4.3546368490        8.8977286200        2.9701862161
  N         4.8326673381       11.3794250348        2.9964451191
  N         3.1055779728       11.1663017163        3.4096427505
  N         4.6816073243        3.4438806774        2.9571201397
  N         5.8966222824       12.3263962110        2.9596398599
  N         0.2140155673        6.9880573130        2.8799159770
  N         5.6912688480        7.4001166936        2.8812303968
  N         6.5574528744        9.2247400790        3.1166275063
  N         0.0484859877        2.1113645590        2.7685506862
  N         0.9932466726        4.9066173629        3.4975015080
  N         6.4981745983        5.4588358816        3.0629931873
  N         1.9471896449        9.0338964411        2.8956723199
  N         2.3167314793        6.7790069463        3.0252735556
  C         8.9029957792        1.7269798780        2.9049221022
  C         7.5710550585        3.2436160071        2.8888616439
  C        10.9487921813        7.7840325245        2.5544345620
  C        11.0768683904       11.6780432195        3.3338837785
  C        14.0325673092        3.5308552365        2.9601482378
  C        12.8490787703        1.3795221536        2.9321367645
  C        12.8953019430        8.5500085986        2.9773269421
  C        11.6743277837       10.0782519601        3.2149028616
  C         7.6713933849       13.2348987229        3.0311214844
  C         7.5149667877        5.0852241777        2.7689097135
  C        10.7124140727        9.7376101396        2.7522591709
  C         9.0348881311        8.4372494601        2.8694933768
  N        11.1198601616       13.2775659511        2.9709241684
  N         9.2553413713       12.0722244003        2.9462750688
  N         9.4001414139        2.7463450668        3.0364789269
  N        11.2383348215        8.4801233529        3.4067202557
  N        12.0619483274       11.5924952999        3.0305578987
  N        10.3207077101       11.2816289876        2.5038696586
  N        12.5665512167        2.4606146213        3.0236880324
  N        13.2293604474       13.0617256395        2.9679766915
  N         7.5448215792        6.8445580914        3.0644778669
  N        12.7880510091        7.2564247442        3.0745598950
  N        13.3699966588        9.6050283432        2.8012810313
  N         6.9036085624        2.3674727653        3.0550110801
  N         8.4047997681        4.8636413242        2.9908564040
  N        13.8380681591        5.0636504346        3.2179604191
  N         8.7205119039        9.5414256801        2.9865699931
  N         9.1298806326        7.1723918958        2.9011571247
  C         2.2468862922       14.8561641467        2.9616608379
  C         0.5082708796       16.2824532503        2.8710691874
  C         3.6043563148       20.4617709354        2.8704565068
  C         3.9620531454       24.1171895956        2.7432877215
  C         6.9789856832       15.8719982332        3.3082462883
  C         5.8787220035       13.7685411861        2.8872179846
  C         5.3599934712       20.3484056299        2.9201244071
  C         4.6209769428       22.6085361804        2.9107981248
  C         0.1003199650        1.2654426781        3.1206380733
  C         0.3679656689       17.6179252463        2.7325110249
  C         3.0796286045       22.1148297081        2.9557284895
  C         1.9636632670       20.3024463593        2.9112528666
  N         3.7661923697        1.1592853804        2.9267587294
  N         1.6821186604        0.0728900065        3.0299662452
  N         2.3423966355       15.9235036122        2.9622190301
  N         4.0816138767       21.4255825153        3.1427551097
  N         5.0127273537       24.2050033658        2.8538783521
  N         3.2159453969       23.5169480044        3.3302431221
  N         5.5123677300       14.8121336303        3.0714881955
  N         5.6004938528        1.2371542981        2.9981290886
  N         0.2780092607       19.2679660753        2.9891055914
  N         5.1501172540       19.1989494343        2.8841920639
  N         6.0257586984       21.4490197495        3.0082037944
  N         0.0381185973       14.7181171787        2.7968770766
  N         1.3365665963       17.9143219887        3.2588801809
  N         6.4274527765       17.6070213429        2.5609806918
  N         1.2770781602       21.3474139119        2.8686597609
  N         2.0657294015       19.2137258516        3.0486396118
  C         9.0850525172       13.8571943123        2.9554889533
  C         7.7421843488       15.4929671874        2.5428829880
  C        10.9509391725       20.0328164687        2.7418235161
  C        10.8089881884       24.1383787450        3.1309283496
  C        13.7795717817       16.1359920094        2.9472297234
  C        12.9953900579       13.9934976740        2.9238478603
  C        12.3590323187       20.4845248678        2.9202899478
  C        11.7922892463       22.5194715385        2.9981816742
  C         7.4784540839        1.5870721813        2.9515806032
  C         7.3956826127       17.5975946004        3.1528321617
  C        10.7103513096       21.9409899755        2.9697875674
  C         9.2942568191       20.1544136869        2.8905509211
  N        10.6904097193        0.9067676904        2.9709204821
  N         8.8719339693        0.3344128236        2.8657909617
  N         9.4915604513       14.9099275600        2.9575125828
  N        11.3338327627       20.9090853140        3.1666297404
  N        11.8209061374       24.1260643016        3.1766784943
  N         9.9914631849       23.7165684537        2.5595575866
  N        12.3023744913       15.0388307880        3.0162204781
  N        13.0463832819        0.3681634112        2.9252414805
  N         7.2851808656       19.4689839104        3.0209499197
  N        12.3931878472       18.7735271565        3.0540017883
  N        13.2828686752       21.5858300835        2.8091154888
  N         7.3447168650       14.1668936677        2.9521152231
  N         8.3018619990       17.0859328669        3.1289103585
  N        13.5061914049       17.5280517479        2.8932184978
  N         8.9793202111       21.1978904207        3.0393477115
  N         9.3779269005       18.9340500037        2.9322033671
  C        16.5775927537        2.4374269431        2.9986677550
  C        15.3093902377        3.9656724907        2.9977924550
  C        18.0057867983        7.5632096466        2.7049518251
  C        18.3525396816       11.7120198333        2.7711891841
  C        21.3312292193        3.1947556324        3.0037597902
  C        19.9008798380        1.6248416025        2.9806059926
  C        19.5639291303        7.7433840678        2.8481955895
  C        18.3672083974        9.2806294047        2.8099395098
  C        14.8083560798       14.2387620483        2.9839782370
  C        14.7550349715        5.2618614605        2.5823030126
  C        17.3370679734       10.1443371942        3.1241443994
  C        16.6071353207        8.0636294842        2.9691776329
  N        18.1870762382       13.3699938005        2.9133985653
  N        16.0288300391       12.5556871944        2.9256270335
  N        16.9646700284        3.3944143783        2.8977178149
  N        17.7841170500        8.3876463805        3.2371980620
  N        18.9763575470       10.8651374407        3.0320149068
  N        17.3484823858       11.7728819228        3.0937014342
  N        19.4947368918        2.6447007428        2.8748993358
  N        20.3830125344       12.8361694429        2.9739748438
  N        14.6568279714        7.1360830326        2.9296561501
  N        19.5257181636        6.3755802408        2.9248582889
  N        20.2632121127        8.7173458134        2.9965197676
  N        14.7918535387        2.8470144797        2.7408082134
  N        15.8358854285        5.4371484365        3.0863484283
  N        20.8729484560        4.7393495246        3.4018959370
  N        15.7958285385        9.2369968155        2.8247347277
  N        16.5077240806        6.4977350574        3.0976384563
  C        23.3421251425        1.6985742411        2.8910375527
  C        22.3146732007        3.6062191848        2.8157947752
  C        25.7912045635        8.3693991555        2.9886077932
  C        25.1379178245       11.8335794342        2.6692147754
  C        28.2197367074        4.0158190181        2.8647766858
  C        26.9503461739        2.1197583592        2.8976009791
  C        26.8690071937        7.7437850297        2.9294808483
  C        25.9876774664       10.3042770212        2.9980853549
  C        21.8278886234       13.9918178935        2.9357433324
  C        21.6659412308        5.2333661487        2.8356104776
  C        24.2864011299       10.4376825116        2.8237379388
  C        23.4615893419        8.1489648439        2.8896459731
  N        25.3086493334       13.4735900420        2.9975452709
  N        23.5059001900       13.3021904039        2.9599642056
  N        23.9476775469        2.8291484434        3.0757238130
  N        25.1185859880        9.4830663529        3.1086437830
  N        26.1962618769       11.8846619151        2.8425282612
  N        24.2142052824       11.9674223865        3.3300410399
  N        26.6645859434        3.2921459666        3.0772998755
  N        27.4652514772       12.4443439043        2.8719265839
  N        21.5910559295        7.0548694318        3.0881335747
  N        26.8417529626        6.2340782027        2.9600097419
  N        27.3091133869        8.9260558391        2.9921703476
  N        21.8632934330        2.0856564896        3.1303721465
  N        22.6738925021        5.2162769694        2.6628037923
  N        27.7781252004        5.6390125390        2.9651188765
  N        22.7417565217        9.2397863462        2.9511468186
  N        23.9275183553        7.4489351595        2.9418849442
  C        16.0924880888       13.8083434541        2.9526434366
  C        14.9746421695       16.2087599940        2.8997700294
  C        18.0033802039       20.3647117967        2.5508457982
  C        18.0584835285       23.8593707405        3.0525213939
  C        21.4155907246       15.5591827461        3.0308008237
  C        20.1780298727       13.9144663899        2.9243999652
  C        19.8633515845       20.7978357482        2.8335846353
  C        18.1571877760       22.0121993297        2.9424127016
  C        14.5014046881        2.0175110603        3.0754928795
  C        14.3461508995       18.0603535117        2.9369573854
  C        17.0042798302       22.4657753517        2.9764755203
  C        16.2395092915       20.8629888497        2.9272895348
  N        18.0796412581        0.7643774877        2.9340677090
  N        16.2295033190        1.6093546779        3.0214769229
  N        16.3465543451       14.9287760192        2.9808606742
  N        17.5973840270       21.0350590002        3.4523648258
  N        18.9042738598       23.6498342564        2.5409308560
  N        17.1174450311       23.9997891931        3.2692226257
  N        19.6562364059       14.8999290429        3.0580270452
  N        20.0557638379        0.4142981943        2.9811839519
  N        14.4011712749       19.7603401919        2.9964373341
  N        19.7088544639       19.7542821360        2.8604384760
  N        20.0851653676       21.7625052204        3.0827049803
  N        14.4913288948       15.1356394713        3.0103076771
  N        15.3928029441       17.8718262926        2.9832557454
  N        20.7338691066       17.1352612416        2.7131279231
  N        15.3253471759       21.9095968592        2.8423593683
  N        16.2640305815       19.5310278270        3.0677982996
  C        23.4973434997       14.6818247949        2.9429668303
  C        22.4373174397       16.3019817490        2.9082217246
  C        25.3939360608       20.3497000681        2.6170161900
  C        25.2396387694       23.8770101855        2.7380524792
  C        28.0028073639       16.1198464276        2.9784897756
  C        27.3878273652       13.9469956288        2.9410111081
  C        27.0480743426       20.5799520771        2.9192164310
  C        25.6121095370       22.1413963820        3.0126399991
  C        21.8569514224        1.1773723715        2.9190927982
  C        21.4979654753       17.6159049841        2.8774158720
  C        24.3885873739       22.1829008290        2.9598656363
  C        23.1608077992       20.6194246207        2.9097573616
  N        25.2422752969        1.0455778058        2.9486773225
  N        23.3260814168        0.1005685358        2.8268957255
  N        24.0068621744       15.6895588169        2.8854293812
  N        25.0114482405       21.0850765603        3.2587032867
  N        26.1501130037       23.5967577609        3.1375859775
  N        24.2905285472       23.7741637610        3.0252461797
  N        26.5709828800       15.0472289020        3.1044602038
  N        26.8591189018        0.6696119749        2.9126714794
  N        21.4435034089       19.2362275104        2.9701340654
  N        26.9899803812       19.3552649319        3.0140390363
  N        27.3478546033       21.6751484479        2.9257278527
  N        22.1102618257       14.7945370831        2.9292579504
  N        22.4641137191       17.7691752736        3.3178502546
  N        27.9010900334       17.8354427464        2.8468762916
  N        22.5284594273       21.6768864835        3.0152060138
  N        23.4798374205       19.7220197683        2.9479727302
     224
 i =       12, E =     -1889.7477691553
  C         1.5974473489        1.7232383624        3.0304179432
  C         0.5048514385        3.2595751018        3.0395574388
  C         3.8722738621        8.0578453967        2.9171339101
  C         3.8795603417       11.4666658546        2.3059581964
  C         6.3470232117        4.0129586258        2.9738631533
  C         5.4033481391        2.3955193358        2.9411264156
  C         5.8966100010        8.3453142576        2.7952294952
  C         4.8629212781        9.9511755684        2.8483795167
  C         0.4652300535       13.9643198321        3.3114041606
  C         0.3352163612        5.3230876794        2.3543892332
  C         3.6252122725        9.6364283485        3.1086588480
  C         2.0641975462        7.8331912607        2.9958879591
  N         3.8085907705       13.1954482709        2.9133387468
  N         2.2545595279       13.5999398168        2.9680386739
  N         2.3227974525        2.7770854070        2.9088767792
  N         4.3775236305        8.8810506707        2.9819805698
  N         4.8823926437       11.3625447954        3.0262359631
  N         3.1177003086       11.1025718148        3.5087616033
  N         4.6620960399        3.4849785671        2.9536229255
  N         5.9156381559       12.3470558615        2.9647039841
  N         0.1563296734        6.9642003424        2.8659271088
  N         5.6698915054        7.4240998710        2.8689610767
  N         6.5057508539        9.1879906830        3.1667923688
  N         0.0419870669        2.0709749339        2.6093010518
  N         1.0080482308        4.8379985376        3.6094346793
  N         6.4619150775        5.4817633380        3.1067958745
  N         1.9137048162        9.0645751655        2.8928693045
  N         2.2281000706        6.7780566460        3.0256291833
  C         8.8499876718        1.6453831410        2.8852265181
  C         7.4776752751        3.1737985905        2.8789195322
  C        10.9328087772        7.9447564518        2.4173062182
  C        11.0976276195       11.6953755704        3.4571440949
  C        14.0064388542        3.5194724599        3.0234693144
  C        12.8261301563        1.3523928557        2.9165849923
  C        12.9161043384        8.5314770723        2.9823356654
  C        11.7998226618       10.0780394520        3.2943354417
  C         7.7817679743       13.1833249516        3.0548208867
  C         7.4880803041        5.0540436424        2.6620342911
  C        10.7390689616        9.7431066782        2.6820412585
  C         8.9758606930        8.3843466592        2.8469127622
  N        11.1410093096       13.2590511130        2.9834073782
  N         9.3628035076       11.9625757297        2.9379272304
  N         9.3438134576        2.6962141954        3.0463719423
  N        11.2956303168        8.5178224236        3.5506370959
  N        12.0966176713       11.5424496470        3.0143514729
  N        10.3430707100       11.2614319666        2.3807257652
  N        12.5566751947        2.4608220228        3.0284614403
  N        13.2224069437       13.0596650943        2.9739824837
  N         7.4837649417        6.8110412246        3.0798100013
  N        12.7389788950        7.3730771373        3.0878681366
  N        13.4613411344        9.6202417915        2.7834518258
  N         6.7891417143        2.3157697889        3.1002711339
  N         8.3845097493        4.7969082812        3.0514851357
  N        13.8771002834        4.9960464693        3.3111193637
  N         8.7411283644        9.5244855412        2.9886314144
  N         9.1398346108        7.3077356441        2.8935947706
  C         2.3558178709       14.7913787731        2.9647288487
  C         0.4939807806       16.2667294718        2.8440250694
  C         3.5929203499       20.5341938341        2.8364096223
  C         4.0359306098       24.1332650037        2.6533474691
  C         6.9982199926       15.8422597164        3.4311762971
  C         5.8958718911       13.7007163867        2.8573490652
  C         5.3188097703       20.2616246159        2.9113961231
  C         4.6588626500       22.7116125758        2.8920324656
  C         0.1261041018        1.2625315875        3.2993878247
  C         0.3137329373       17.5568203020        2.6367065190
  C         3.0833272144       22.1990062280        2.9410637177
  C         1.9175816454       20.3284446600        2.9043569134
  N         3.7001259228        1.1437170594        2.9227464926
  N         1.6989878471        0.0356460195        3.0367164786
  N         2.3441062788       15.9028456655        2.9598141369
  N         4.1415686745       21.4880442108        3.2221594153
  N         5.1421279612       24.2659508514        2.8391929153
  N         3.2418779262       23.5474124345        3.4734740580
  N         5.5323132139       14.7558102699        3.0995900831
  N         5.4732863739        1.2989772612        3.0046465152
  N         0.3205651936       19.1707149830        2.9974143125
  N         5.1179849208       19.1525403689        2.8740889623
  N         5.9524046111       21.4237599733        3.0130928201
  N        -0.0390424463       14.7128973461        2.6556713048
  N         1.2739515876       17.9137582921        3.3465636239
  N         6.3952868487       17.5842259764        2.4746454360
  N         1.2732302322       21.4130189818        2.8597121472
  N         2.0131472380       19.3325028677        3.0789755286
  C         9.1404659304       13.8159907823        2.9615119667
  C         7.7245102827       15.5093868714        2.4232390490
  C        10.9544077026       20.0548225488        2.6273438127
  C        10.8437515338       24.1714283712        3.1958805599
  C        13.7560400807       16.2641716124        2.9410589674
  C        12.9885069642       13.9782692579        2.9091113284
  C        12.3446099150       20.3824268634        2.9057765651
  C        11.8460971277       22.5215235317        3.0050306932
  C         7.4163939990        1.5710336709        2.9290544865
  C         7.3805516768       17.6020429386        3.2175995145
  C        10.7067881000       21.9194773942        2.9675479789
  C         9.2594769733       20.1238955983        2.8697469761
  N        10.6420883147        0.8791645413        2.9843664682
  N         8.8055668633        0.3087185160        2.8672006331
  N         9.4780648430       14.9406495499        2.9543111936
  N        11.3480390391       20.8910842516        3.2873576198
  N        11.8942677668       24.1262056480        3.2274656203
  N         9.9875613104       23.7342782131        2.4276530139
  N        12.3595530813       15.0785368348        3.0176819586
  N        13.0300609931        0.4313924843        2.9176172248
  N         7.2447764075       19.4659505909        3.0353776317
  N        12.3735846484       18.7230639377        3.0674876687
  N        13.2873973389       21.5257844095        2.7800315837
  N         7.3819222836       14.1096096813        2.9272728987
  N         8.3624501415       17.0877742271        3.1665312688
  N        13.4052495568       17.5723146562        2.8803347852
  N         8.9276852336       21.2100305806        3.0610189196
  N         9.3634726192       18.9900533493        2.9228537965
  C        16.6902341791        2.4547829741        3.0099592400
  C        15.3719902914        3.9727389844        3.0085837139
  C        18.0126606313        7.6323819559        2.5395058492
  C        18.3919743962       11.7664057696        2.6894259005
  C        21.3782740675        3.1624512562        3.0429426561
  C        19.8801022752        1.5853802637        2.9892514597
  C        19.5299488122        7.6869154337        2.8227730186
  C        18.3580675299        9.2482245497        2.7617130022
  C        14.8207503301       14.3097942725        2.9760035798
  C        14.8357117758        5.1589189255        2.4496921134
  C        17.3008670256       10.1779631262        3.1534843267
  C        16.6318531830        7.9229439864        2.9665469436
  N        18.1849315192       13.3918466360        2.9123813098
  N        16.0167587388       12.4966115054        2.9254401518
  N        17.0091312696        3.4222200771        2.8704071462
  N        17.7931957019        8.3867052130        3.4371980620
  N        18.9890986980       10.7912917637        3.0631096098
  N        17.3547467154       11.8091878174        3.1481983306
  N        19.5036586917        2.6471645502        2.8567419637
  N        20.4020507005       12.8646973821        2.9754072926
  N        14.6497099474        7.0252167541        2.9203921545
  N        19.4734531272        6.3902046137        2.9044134706
  N        20.3199483987        8.6977591640        2.9903021869
  N        14.8347602358        2.8808502872        2.5498584647
  N        15.9581283610        5.3987659192        3.1235998236
  N        20.8458417719        4.6878103553        3.5547496242
  N        15.8318626702        9.1820417984        2.8107499202
  N        16.5684213995        6.4880012481        3.1413262869
  C        23.3927962589        1.6841000372        2.8737686384
  C        22.3509132476        3.6391051400        2.7559004458
  C        25.8448584768        8.4444112747        2.9973628245
  C        25.1079197145       11.8266595388        2.5545303370
  C        28.1672376000        4.0276380893        2.8326377336
  C        26.9432036688        2.0696620688        2.8841407511
  C        26.8651038847        7.6807460854        2.9194225972
  C        26.0847626376       10.3721279518        3.0096609468
  C        21.8253448637       14.0029201841        2.9434629480
  C        21.6496370304        5.2464985890        2.7999270491
  C        24.3006650220       10.5334375304        2.8017603699
  C        23.3681154056        8.1819213113        2.8477723786
  N        25.3450018567       13.3797155153        2.9959088380
  N        23.5281068087       13.3496003188        2.9476883111
  N        23.9891603463        2.8770914506        3.0727489287
  N        25.1509338052        9.5562346823        3.1311959217
  N        26.2199642825       11.9472026420        2.8419064055
  N        24.1913107480       12.0170157427        3.4558456447
  N        26.6450737065        3.3003550864        3.0912806524
  N        27.5374283633       12.4365723295        2.8575741472
  N        21.5371342419        7.0585574302        3.1080878297
  N        26.8452913744        6.2005134415        2.9608499799
  N        27.3708136152        8.9182356254        2.9933505115
  N        21.9106942155        2.0306281089        3.2266492483
  N        22.7029547554        5.2265077878        2.5950124977
  N        27.8360569119        5.6579685221        2.9836780322
  N        22.7575201220        9.2971869396        2.9428804706
  N        23.8805300698        7.5578138479        2.9819566697
  C        16.0468238889       13.7094406626        2.9492369642
  C        14.9704463496       16.2779852574        2.8853321384
  C        17.9754814777       20.4716283722        2.4183448316
  C        18.0048946888       23.8455122653        3.0845955535
  C        21.4559217366       15.5742721845        3.0561723354
  C        20.1783982190       13.8902046269        2.9207772343
  C        19.8812840746       20.8163804626        2.7796459046
  C        18.1602605523       21.9838942822        2.9171739807
  C        14.5564578306        2.0569445013        3.2014047367
  C        14.2746520422       18.1630195002        2.9348951933
  C        16.9619768663       22.5124999301        2.9719959672
  C        16.2327590064       20.8867164488        2.9305967654
  N        18.1221969284        0.6770785498        2.9446264904
  N        16.3079892364        1.7109451004        3.0455274128
  N        16.2989062714       14.8850220937        2.9844785277
  N        17.5808388296       21.0548050435        3.6148190745
  N        18.8387601351       23.6111617217        2.3794466087
  N        17.0757517645       23.9891811700        3.3911120968
  N        19.6749101448       14.9221549633        3.0881990080
  N        20.0518258080        0.4134033569        2.9897101730
  N        14.4158841032       19.7952739873        2.9816357679
  N        19.6874431433       19.8858571988        2.8446197538
  N        20.1433626379       21.7982732966        3.1401770684
  N        14.4668568252       15.2351812191        3.0338743747
  N        15.3718316913       17.9485589677        2.9860526553
  N        20.6341534471       17.1354728349        2.6012059307
  N        15.3005739952       21.9610350090        2.8475184320
  N        16.2246596898       19.5808218098        3.0760055152
  C        23.5451203936       14.6166820429        2.9447940950
  C        22.4811287902       16.2744253896        2.9212507401
  C        25.4096401190       20.3572190177        2.4539933873
  C        25.3045186314       23.8729679146        2.6102104996
  C        27.8592883907       16.1144009721        3.0027475845
  C        27.4009230564       13.8302023466        2.9458715628
  C        27.1456166031       20.5698673597        2.9110668277
  C        25.5914936503       22.0698760513        3.0286230367
  C        21.8864037327        1.1301175915        2.8390239720
  C        21.4373153478       17.6430119023        2.8642523060
  C        24.3693150551       22.2121059841        2.9438941760
  C        23.1659097010       20.6338986350        2.8983608091
  N        25.2331519680        1.0597894974        2.9485245359
  N        23.3564294390        0.1187478046        2.8125485806
  N        24.0057286236       15.6618671547        2.8716413058
  N        24.9768130805       21.0174992120        3.4200303497
  N        26.1747603878       23.4678044262        3.2215788922
  N        24.2965775967       23.8143229812        3.0852072477
  N        26.4862634472       14.9610142883        3.1326227148
  N        26.8617916479        0.7220092457        2.9145376043
  N        21.4709304914       19.2323553436        2.9612072880
  N        27.0655959734       19.4410375402        3.0337092876
  N        27.3945507585       21.7150910244        2.9202984026
  N        22.1644242472       14.7946120285        2.8997029670
  N        22.3577843255       17.6784082431        3.4497315005
  N        27.8022336467       17.8399105405        2.8331299564
  N        22.4725456090       21.7197375002        3.0223476240
  N        23.4546666787       19.7015382305        2.9430974188
     224
 i =       13, E =     -1898.4354976668
  C         1.6137785536        1.7135485051        3.0630031964
  C         0.4449871364        3.2397799413        3.0539918036
  C         3.9039295423        8.0723519483        2.8999874811
  C         3.8869986332       11.3989874215        2.1597747344
  C         6.3304616702        4.0721739793        2.9854493456
  C         5.3452736887        2.3371772836        2.9283593506
  C         5.9169761632        8.3064032811        2.7210806613
  C         4.9086221372        9.9087815871        2.8188754746
  C         0.4454477539       14.0173759527        3.4227621012
  C         0.4002330548        5.3792270655        2.2322817510
  C         3.6193479714        9.6624166283        3.1617425666
  C         2.0144345884        7.8562295652        2.9956251412
  N         3.8772573025       13.0658775039        2.9139171175
  N         2.2180195373       13.6914620335        2.9657109789
  N         2.2779493056        2.8139938983        2.9081100279
  N         4.4025894134        8.8854129788        2.9938597667
  N         4.9083586405       11.2831532458        3.0431874572
  N         3.0716341037       11.1078983077        3.6062715688
  N         4.7011474780        3.5124726942        2.9393283304
  N         5.9326052570       12.4107101448        2.9703351010
  N         0.1425381391        6.9971754910        2.8464704796
  N         5.6917426042        7.3937369352        2.8632558399
  N         6.5378379164        9.1297809716        3.2292212939
  N        -0.0078873798        2.0279767630        2.4681360605
  N         1.0219324343        4.7593844017        3.7150910150
  N         6.4867017297        5.4794181712        3.1651212752
  N         1.9001304921        9.1551531656        2.8918875599
  N         2.2018133315        6.8539781882        3.0197285964
  C         8.8127384086        1.6085691947        2.8663512581
  C         7.4264273357        3.1606925797        2.8671579010
  C        10.9690636266        8.0848946752        2.3124101017
  C        11.1176363322       11.6552191362        3.5857421981
  C        13.8848198290        3.6222291293        3.1041143266
  C        12.7902005584        1.3393092116        2.8942470796
  C        12.9155869966        8.5038622234        2.9763623831
  C        11.9037756725       10.0300297576        3.3651638057
  C         7.9021709042       13.1849094697        3.0846780065
  C         7.4902715090        5.0694348732        2.5291232445
  C        10.7448521381        9.7546060775        2.6159112546
  C         8.9865396794        8.3680569350        2.8167170212
  N        11.1301234601       13.1776151857        2.9975886974
  N         9.4743187778       11.9032211155        2.9289063005
  N         9.3392664333        2.7051510892        3.0622993175
  N        11.3139650725        8.5269787313        3.6696856596
  N        12.1289156628       11.4330726870        2.9910809032
  N        10.3371374183       11.2357598401        2.2552184582
  N        12.5243110042        2.4779419131        3.0286844438
  N        13.2348941298       13.0396505985        2.9871991684
  N         7.5044267266        6.8102472963        3.1022634279
  N        12.7024336152        7.4185004245        3.0956154521
  N        13.5404322566        9.6318378810        2.7652102744
  N         6.7190644341        2.2649312616        3.1748051009
  N         8.3943540493        4.7963898588        3.1258421329
  N        13.8198001574        5.0594861004        3.4023119277
  N         8.7367929994        9.5464589558        2.9914226434
  N         9.2033378375        7.4349181412        2.8905477474
  C         2.4349402254       14.6913103993        2.9673548735
  C         0.4455719293       16.2717951662        2.8224786616
  C         3.5699087707       20.5161968879        2.8018809296
  C         4.0754350332       24.0727346239        2.5818523259
  C         7.0050462560       15.8377158326        3.5085380824
  C         5.8882051445       13.6536409379        2.8218166117
  C         5.2921404890       20.1918585993        2.8963316840
  C         4.6662792588       22.7486450128        2.8699480684
  C         0.1374436242        1.2574492561        3.4736184184
  C         0.1960753662       17.5391661165        2.5412302105
  C         3.0318002623       22.1836517167        2.9251293220
  C         1.8664445554       20.2877245184        2.8807331118
  N         3.6583492641        1.0740368965        2.9181116333
  N         1.7346209231        0.0369299306        3.0426757572
  N         2.2780365556       15.8649827843        2.9554576249
  N         4.1563582523       21.4641325087        3.3155024866
  N         5.2550767089       24.2752097091        2.8282515195
  N         3.2435636203       23.4748963239        3.6019003249
  N         5.5488413933       14.7237789673        3.1340211416
  N         5.4014065878        1.2592686616        3.0121288316
  N         0.3156164447       19.1047592474        3.0160749068
  N         5.1023004463       19.0925219040        2.8590149307
  N         5.9127803568       21.4306967839        3.0228726600
  N        -0.1187150845       14.6946723928        2.5291409442
  N         1.1352763907       17.9313974203        3.4261812929
  N         6.3560539396       17.5700760169        2.4024394888
  N         1.2097654236       21.4021924132        2.8491140802
  N         1.9602927387       19.3652435060        3.1264067034
  C         9.2216595204       13.7858889980        2.9684019056
  C         7.7388364115       15.5311085114        2.3506241857
  C        10.9497723677       20.0973512464        2.4900332607
  C        10.8585048069       24.2096750285        3.2419880082
  C        13.7346800744       16.3223667356        2.9327814552
  C        12.9484212991       13.8811690377        2.8834950860
  C        12.3190430213       20.3142372168        2.8857510693
  C        11.8875150528       22.5608036883        3.0070791983
  C         7.3456254494        1.5549405163        2.8891066273
  C         7.3910796234       17.5864910148        3.2771266232
  C        10.6701201577       21.9094226433        2.9621794378
  C         9.2201297692       20.0542325047        2.8500966771
  N        10.5897493402        0.8534132532        3.0047019055
  N         8.7324862264        0.3428123966        2.8687176015
  N         9.4903052093       14.9843163061        2.9477304239
  N        11.3409452380       20.8963026064        3.4297575241
  N        11.9668925175       24.1745978928        3.2772818876
  N         9.9530850801       23.7629807543        2.3075510523
  N        12.4303102052       15.0340159958        3.0118345312
  N        13.0107775160        0.4986081186        2.9109934215
  N         7.1915213978       19.4405808245        3.0552740308
  N        12.3434015135       18.7029463189        3.0835684913
  N        13.2804700072       21.5064537153        2.7434852216
  N         7.4202494315       14.1089973663        2.8962613756
  N         8.4721209396       17.0825469819        3.2026341870
  N        13.3260240602       17.5519125220        2.8677933518
  N         8.8832276577       21.1821376209        3.0836388439
  N         9.3661795840       19.0177819662        2.9112756115
  C        16.7334878798        2.4464200256        3.0135437180
  C        15.3532798782        3.9481231806        3.0143594490
  C        18.0313597707        7.7232305822        2.4040015881
  C        18.3880857235       11.8024155280        2.6237109645
  C        21.4273255548        3.1845989205        3.0894767873
  C        19.8377534026        1.5700030061        3.0000456028
  C        19.5009371280        7.6352789417        2.7983212311
  C        18.3225839308        9.2376556527        2.6984993270
  C        14.8569935248       14.3455950214        2.9641151966
  C        14.8727482198        5.0950452643        2.3408769070
  C        17.2597179903       10.1759274669        3.1814309439
  C        16.5856743861        7.8308084143        2.9593011685
  N        18.1732954283       13.3867745299        2.9114193366
  N        16.0465876911       12.4446877082        2.9268423036
  N        16.9736989676        3.4293756617        2.8336006074
  N        17.8133307405        8.3769315707        3.6159702896
  N        18.9573001433       10.7293252503        3.0980203824
  N        17.3308361872       11.8075062133        3.1928891688
  N        19.5288939741        2.6883753441        2.8401238568
  N        20.4389855207       12.9116916777        2.9783129175
  N        14.6026185098        6.9282880427        2.9073033517
  N        19.4205129161        6.3959406643        2.8816721843
  N        20.3250670249        8.6973634363        2.9772252149
  N        14.7555232636        2.9566453850        2.3498584647
  N        16.0003843841        5.3235497416        3.1585814895
  N        20.8049328366        4.7022069136        3.6817443827
  N        15.8208651689        9.1793952495        2.7936211636
  N        16.6010670481        6.5793022761        3.1953205957
  C        23.4574541825        1.6552950773        2.8548226262
  C        22.3671715276        3.6854490153        2.6832985143
  C        25.8564396714        8.4677192310        3.0042389836
  C        25.0410266142       11.8247790986        2.4528421911
  C        28.0664782151        4.0560758575        2.7963474929
  C        26.9722305479        1.9581389861        2.8731311987
  C        26.8529914426        7.5893476791        2.9100846206
  C        26.1048321560       10.4104940604        3.0300645286
  C        21.8333897308       14.0232345698        2.9759174674
  C        21.6389724106        5.3193317152        2.7855029853
  C        24.3244006175       10.5975041022        2.7769744795
  C        23.3142780770        8.2210752138        2.7325025580
  N        25.3781286538       13.2890674897        2.9887817042
  N        23.5535838799       13.4112484798        2.9358580094
  N        23.9866018974        2.9172121648        3.0606859427
  N        25.1495573408        9.5647708207        3.1520798795
  N        26.1804045899       11.9728283827        2.8407300810
  N        24.1623584116       12.0110796439        3.5629398617
  N        26.6259329538        3.2572115857        3.1066839052
  N        27.5421301975       12.3970220431        2.8450426581
  N        21.5202952820        7.1196400958        3.1302122503
  N        26.8185836384        6.1588475881        2.9586164187
  N        27.3249642939        8.8872254229        2.9944989402
  N        21.9470356920        1.9923390899        3.3572358722
  N        22.7197511363        5.2397424386        2.5428291686
  N        27.8906797910        5.7112837682        3.0045856710
  N        22.7896292868        9.3539775504        2.9307362020
  N        23.8328541509        7.5536943947        3.1070626746
  C        16.0292783909       13.6399358994        2.9455342791
  C        14.9840819156       16.3780759549        2.8661222605
  C        17.9744831097       20.5409827279        2.2964179717
  C        17.9491749604       23.8320121684        3.0828724571
  C        21.5171286627       15.5767042577        3.0910179478
  C        20.1621375959       13.8541865389        2.9183800589
  C        19.9105305376       20.8300797527        2.7112880282
  C        18.2099942371       21.9749232831        2.8858028658
  C        14.5719712629        2.1427083868        3.3238177861
  C        14.1822908556       18.2848485874        2.9324952479
  C        16.9733653524       22.5006978139        2.9705574712
  C        16.2314431471       20.8725759454        2.9337511743
  N        18.1275641459        0.6036444540        2.9503923172
  N        16.2939963882        1.7669441583        3.0884101634
  N        16.2696804680       14.8684860665        2.9882895485
  N        17.6307446140       21.0400192418        3.7717285491
  N        18.7946787133       23.5893278658        2.2143268086
  N        17.0435276858       23.9134898825        3.5622003638
  N        19.7054318793       14.9425476022        3.1263577144
  N        20.0573765672        0.4652102069        3.0032305419
  N        14.4074740784       19.8413857056        2.9651501692
  N        19.6747198586       19.9776812122        2.8406048844
  N        20.2329010350       21.8290374170        3.1881463206
  N        14.4772542770       15.3027061739        3.0678409771
  N        15.3377238624       18.0584328698        2.9780553113
  N        20.6687715315       17.1264604698        2.4630957443
  N        15.3306698969       21.9840743995        2.8587599231
  N        16.2064797290       19.6003661309        3.0864651276
  C        23.6068688152       14.5715327440        2.9438407742
  C        22.5689530056       16.2825440742        2.9442317349
  C        25.4685318825       20.4107288374        2.3303351023
  C        25.3311236592       23.8612883132        2.5105121157
  C        27.7335304664       16.1251744412        3.0279480935
  C        27.3920376629       13.7508110274        2.9548024607
  C        27.2360610113       20.6192800639        2.9012327030
  C        25.6344674755       22.0615925917        3.0342080916
  C        21.9267451265        1.1052602227        2.7152969005
  C        21.4937894404       17.6855094562        2.8366777434
  C        24.4204177605       22.2384311462        2.9180089210
  C        23.2019463671       20.6505413803        2.8873282328
  N        25.2283856644        1.0654817388        2.9442044311
  N        23.3809366275        0.1392777087        2.7972128372
  N        24.0271140628       15.6651455383        2.8571518984
  N        25.0312499616       20.9746735912        3.5561754020
  N        26.1869516322       23.3833670240        3.2967934680
  N        24.2635736715       23.8412612461        3.1373744315
  N        26.4056214312       14.9261175731        3.1664337753
  N        26.9012639855        0.6806008683        2.9204638880
  N        21.5194135212       19.2400086127        2.9415828254
  N        27.1590494278       19.5398736380        3.0599968068
  N        27.4957023805       21.8163849872        2.9064596516
  N        22.2612818201       14.8120443614        2.8361622828
  N        22.4061921377       17.6270098669        3.6207255901
  N        27.6621290726       17.8532977685        2.8228368615
  N        22.5163158653       21.7601558190        3.0284247643
  N        23.4959712108       19.7347076764        2.9284601081
     224
 i =       14, E =     -1906.6603344378
  C         1.6377136571        1.6930001986        3.1045918139
  C         0.4212337426        3.2339329444        3.0624825790
  C         3.8849718685        8.1011688287        2.8732198961
  C         3.9325850511       11.3521062988        2.0400344448
  C         6.3152666373        4.1141554340        2.9995161977
  C         5.3486279528        2.2692839056        2.9111766994
  C         5.8893256659        8.3365734059        2.6227423960
  C         4.9117326376        9.8935816354        2.7807187199
  C         0.4793354626       14.0785393463        3.4866765062
  C         0.4657921317        5.4699866473        2.1170700357
  C         3.5843119238        9.6975478433        3.2165131492
  C         2.0182479666        7.8279540581        2.9928303345
  N         3.9764522489       12.9277942250        2.9196285268
  N         2.2070769018       13.7213174637        2.9679714221
  N         2.2801297273        2.8416781634        2.9068871571
  N         4.3888976005        8.9095292772        3.0183267018
  N         4.9663525410       11.2389693145        3.0514107516
  N         3.0697558380       11.1239368004        3.6853234801
  N         4.7396987042        3.5340164331        2.9199173215
  N         5.9535176142       12.3873947915        2.9754138454
  N         0.1469316198        7.0531310566        2.8203281292
  N         5.6561236558        7.4180394996        2.8752984673
  N         6.5289893047        9.1405296128        3.2944677177
  N        -0.0688737821        2.0482485000        2.4068305737
  N         1.0335122220        4.7069051399        3.8138436157
  N         6.5262819869        5.4489992737        3.2339418652
  N         1.9171646886        9.1736364141        2.8922093103
  N         2.2109978104        6.8364183074        3.0084404299
  C         8.8384018160        1.5709963945        2.8541560722
  C         7.4106959098        3.2004491900        2.8645342434
  C        10.9726856693        8.1636972283        2.2403068237
  C        11.1354523709       11.6669795529        3.7051656166
  C        13.8306373578        3.6582629835        3.1501008523
  C        12.7956908305        1.3391513513        2.8625763864
  C        12.8844471136        8.4563128559        2.9603798338
  C        11.9311381114        9.9851789686        3.4091642156
  C         7.9728723598       13.2051259130        3.1200130280
  C         7.4773696120        5.1442283364        2.3965598809
  C        10.7468659011        9.8305835429        2.5714478919
  C         8.9849190053        8.3889054686        2.7708704878
  N        11.1180894241       13.1552262012        3.0173253835
  N         9.5385905432       11.8843229977        2.9283538068
  N         9.3511926094        2.7207136477        3.0794274217
  N        11.2714962949        8.5125099627        3.7588676767
  N        12.1284291774       11.3411974824        2.9747101194
  N        10.3127281474       11.2783809130        2.1300756536
  N        12.5270515223        2.5059823545        3.0288231403
  N        13.1957016216       13.0850933241        3.0292886959
  N         7.4806865516        6.8773054596        3.1306096556
  N        12.6426132577        7.4036730898        3.1008651554
  N        13.5488324416        9.6351182897        2.7504727491
  N         6.6800094021        2.2778611427        3.2897605898
  N         8.3860205743        4.8519764231        3.1874338281
  N        13.8501757059        5.0514067122        3.4938284700
  N         8.7631548109        9.6068866927        2.9922118510
  N         9.2168323487        7.4954599557        2.9041344785
  C         2.5392547487       14.5484866624        2.9602171764
  C         0.4968634030       16.2385525464        2.8071978175
  C         3.5701919385       20.4621164216        2.7712483960
  C         4.0473972224       24.0098156199        2.5340247186
  C         6.9841673333       15.8493465300        3.5596495546
  C         5.9162246951       13.6042180702        2.7806939860
  C         5.2682908414       20.0876897632        2.8753324389
  C         4.7116663491       22.7530024413        2.8451031077
  C         0.1241528101        1.3051671981        3.5802658676
  C         0.1441927364       17.5411867514        2.4494898678
  C         3.0488225953       22.1806870152        2.9158071892
  C         1.8480486774       20.2966108648        2.8202155817
  N         3.6441940104        1.0060338383        2.9088226321
  N         1.7380185526        0.0702372079        3.0459310586
  N         2.2890767656       15.7738122905        2.9522105803
  N         4.2041952993       21.4114000876        3.4027593175
  N         5.2691954012       24.2644841913        2.8251675052
  N         3.1819067600       23.4102678635        3.7099116285
  N         5.5617387922       14.6883623681        3.1712468181
  N         5.4557298026        1.2517920399        3.0222181915
  N         0.3270726779       19.0784038979        3.0351274319
  N         5.0878434560       18.9883095180        2.8372178458
  N         5.9233930002       21.3971996993        3.0352173745
  N        -0.1059332624       14.6892738629        2.4342762990
  N         1.0758471388       17.9034413991        3.4957458432
  N         6.2966209828       17.5598583772        2.3624059342
  N         1.2166989026       21.4523308554        2.8423436795
  N         1.9306996282       19.3902455532        3.2186142779
  C         9.2685566736       13.7675269120        2.9774377176
  C         7.7501913421       15.5264967638        2.3017884009
  C        10.9439226511       20.1169427435        2.3595134105
  C        10.8649784362       24.2322566278        3.2735451415
  C        13.7177063810       16.3632269891        2.9228004942
  C        12.8624097490       13.9208315311        2.8307556451
  C        12.3367495940       20.2573535326        2.8653870400
  C        11.8895120573       22.5726226732        3.0014451457
  C         7.3622355683        1.5941246943        2.8152612709
  C         7.3882810132       17.5802139556        3.3306464822
  C        10.6078579691       21.8959432230        2.9505126246
  C         9.1928028741       19.9739430317        2.8386029543
  N        10.5991073134        0.8190953502        3.0278827108
  N         8.7001733670        0.3953343943        2.8611491882
  N         9.4997157889       15.0247548970        2.9409646829
  N        11.2953836357       20.8843683662        3.5644039515
  N        11.9997202916       24.1879317226        3.3235718923
  N         9.9156759166       23.7824504894        2.2097107548
  N        12.4083716711       15.1239876302        2.9985618982
  N        13.0128712401        0.4836990267        2.9093041076
  N         7.1557610479       19.4181644722        3.0782034437
  N        12.3322344211       18.7135987817        3.0965748357
  N        13.2515855332       21.4981130792        2.7044063624
  N         7.4275197785       14.1351546802        2.8588699293
  N         8.5302668066       17.0349553244        3.2299222941
  N        13.3387270263       17.5206637634        2.8540552145
  N         8.8452265756       21.1277633916        3.0977295484
  N         9.3713108278       18.9903209397        2.9021832947
  C        16.7609916814        2.4291138042        2.9811484993
  C        15.3689691039        3.9030070478        3.0187263914
  C        18.0540408031        7.8133646075        2.3176071803
  C        18.4172592711       11.8601753595        2.5844737451
  C        21.4240745607        3.2194748355        3.1444069912
  C        19.7819630029        1.5318915566        3.0121653987
  C        19.5395311979        7.5929319212        2.7824579933
  C        18.3056300807        9.2598135215        2.6392473707
  C        14.8967856568       14.3283594027        2.9503514654
  C        14.9266933458        5.0782676739        2.2687158660
  C        17.2517922201       10.1909598619        3.2075642304
  C        16.5781654418        7.7641657768        2.9433416479
  N        18.1633886859       13.4030393066        2.9099523020
  N        16.1298835599       12.4432007014        2.9265598630
  N        16.9881303800        3.4340237105        2.7857344418
  N        17.8606746520        8.3747307094        3.7326383366
  N        18.9570433563       10.7084287816        3.1380177957
  N        17.3529710767       11.8220050461        3.2204219691
  N        19.5191346103        2.7034354580        2.8292198565
  N        20.4757578357       12.9269149806        2.9859324793
  N        14.5664797119        6.8813264437        2.8906509518
  N        19.4082857114        6.4475794280        2.8658708060
  N        20.3211373873        8.7108529044        2.9577151204
  N        14.7394655713        2.9622144223        2.2394551532
  N        16.0284054965        5.2423426723        3.1808332418
  N        20.7729432834        4.7379531347        3.7826590684
  N        15.8509161211        9.1991294282        2.7795214795
  N        16.6533553530        6.6176869371        3.2605087923
  C        23.5167414916        1.6455101340        2.8386457997
  C        22.3650986089        3.7241938832        2.5987380885
  C        25.8386142678        8.4858973936        3.0085523056
  C        25.0432695933       11.8039561883        2.3679278325
  C        27.9550809813        4.1671688235        2.7585283840
  C        26.9750924807        1.8977926741        2.8639252273
  C        26.8387167434        7.4944897284        2.9018649672
  C        26.1147266904       10.4075545489        3.0616717550
  C        21.8169975254       14.0319742361        3.0448203314
  C        21.6617430318        5.3792999156        2.7817828704
  C        24.3475856133       10.6558510916        2.7550645678
  C        23.2881814396        8.2526914009        2.5653708934
  N        25.4315292948       13.1899814133        2.9796994990
  N        23.5435615986       13.4505987005        2.9354154143
  N        23.9655026399        2.9665256258        3.0415370898
  N        25.1285742334        9.5598479537        3.1671396636
  N        26.1943246905       11.9443477154        2.8384866317
  N        24.1889676494       11.9956938070        3.6401035201
  N        26.6198690361        3.2656013671        3.1250342381
  N        27.5752882819       12.4281591906        2.8325638313
  N        21.5543304635        7.1550634319        3.1587682739
  N        26.7672508829        6.1418351863        2.9516268327
  N        27.2606784209        8.8363353443        2.9925554039
  N        21.9459990392        1.9894802192        3.4700638558
  N        22.7653271667        5.2382288651        2.5145948104
  N        27.8990852922        5.8522183420        3.0272317889
  N        22.8299782482        9.4039103400        2.9131715637
  N        23.7868707596        7.5279347221        3.2960670776
  C        16.0551006068       13.6636457280        2.9373166609
  C        14.9828341084       16.4376406113        2.8456259420
  C        17.9444385013       20.6453350097        2.1883697826
  C        17.8762915030       23.8139301652        3.0404140504
  C        21.5112635752       15.5605008650        3.1399639830
  C        20.1405751896       13.8048515279        2.9150586194
  C        19.8875154197       20.8629182501        2.6082901902
  C        18.2544535019       22.0354049489        2.8604100212
  C        14.5940448481        2.1555748369        3.3813143351
  C        14.1619962707       18.3875406443        2.9278657693
  C        16.9957349296       22.4706572796        2.9763135772
  C        16.2335744745       20.8420992517        2.9389740985
  N        18.0978924028        0.5215303762        2.9514937361
  N        16.2738639885        1.7317470306        3.1718039657
  N        16.2775496423       14.9328316040        2.9915770344
  N        17.7009145188       21.0587885359        3.9004130603
  N        18.7749477608       23.6256006082        2.0753023436
  N        17.0017514805       23.8119207508        3.7622003638
  N        19.6902204031       14.9351764932        3.1637058446
  N        20.0817052173        0.5235076371        3.0122114451
  N        14.4255869104       19.8509225285        2.9469943374
  N        19.5907980083       20.0652437465        2.8755992376
  N        20.2718555278       21.8817643031        3.2035980708
  N        14.4790299469       15.3118941090        3.1032237182
  N        15.3435543377       18.1165078690        2.9579089305
  N        20.5732012491       17.0998973860        2.3202627359
  N        15.3865975118       21.9925097100        2.8733920650
  N        16.1978040176       19.5980104665        3.1040519341
  C        23.6641719245       14.4904092711        2.9366252147
  C        22.6020398321       16.2742425440        2.9755202218
  C        25.4687954726       20.4200088712        2.2348391663
  C        25.3068304802       23.8361533039        2.4574098910
  C        27.7187238225       16.1599101173        3.0535526796
  C        27.4001488468       13.7212074738        2.9703153711
  C        27.2543595457       20.5781671342        2.8834193460
  C        25.6678618991       22.0605862219        3.0422357947
  C        21.9465333284        1.1264871478        2.5934756523
  C        21.4389437442       17.6768872133        2.8115373212
  C        24.4287641668       22.1979728540        2.8867842122
  C        23.1630571605       20.6172354800        2.8758156214
  N        25.2070815424        1.0740783569        2.9386811995
  N        23.3757642263        0.2078772507        2.7809219605
  N        23.9722643890       15.6375697822        2.8435625962
  N        25.0749413401       20.9065511293        3.6685557786
  N        26.1648831357       23.3189414208        3.3542080876
  N        24.1946018480       23.8075446105        3.1679644368
  N        26.4102062840       14.9480987336        3.2026753739
  N        26.9258892630        0.6833814985        2.9270998271
  N        21.4790216233       19.2016243696        2.9189608728
  N        27.1647732625       19.5311081666        3.0919276091
  N        27.5365268807       21.8299173184        2.8836102743
  N        22.2939877446       14.8226886209        2.7131359047
  N        22.3719825865       17.5652032385        3.7850297979
  N        27.5701356198       17.8900868332        2.8227957697
  N        22.5091326756       21.7434221900        3.0353991329
  N        23.4837651108       19.7275634112        2.9074283536
     224
 i =       15, E =     -1914.0784331173
  C         1.6362490191        1.6212226044        3.1530733014
  C         0.4103818942        3.2349903472        3.0636037385
  C         3.8818636401        8.0489276609        2.8241465749
  C         3.9718416977       11.3641924115        1.9269657128
  C         6.3115355527        4.1298520526        3.0176549542
  C         5.3580399032        2.2278787654        2.8810461915
  C         5.8790692310        8.3326190999        2.5025105613
  C         4.9125332232        9.8600236728        2.7241665042
  C         0.5279234949       14.1470924839        3.5411187016
  C         0.5538036771        5.5501530394        2.0122719457
  C         3.5744300700        9.6853254804        3.2714674296
  C         2.0420584112        7.7532880164        2.9908367512
  N         3.9764974646       12.8815318428        2.9254522683
  N         2.1964451477       13.7225485185        2.9848621881
  N         2.2642956553        2.8109512551        2.9065844820
  N         4.3987018006        8.8613249877        3.0822797214
  N         4.9946744644       11.1981912022        3.0589017499
  N         3.0979841938       11.0991559738        3.7516139247
  N         4.7760786988        3.5708140466        2.9016697583
  N         5.9359466004       12.4006849315        2.9747900874
  N         0.1510821386        7.0889445089        2.7868886633
  N         5.6457192954        7.3736881518        2.9094733784
  N         6.5148631291        9.1168584558        3.3543837881
  N        -0.1141624428        2.0613134333        2.3820299996
  N         1.0733739331        4.6682779865        3.9013913681
  N         6.5668087686        5.3836358598        3.3203872726
  N         1.9670509880        9.1331583486        2.8928759425
  N         2.2380993308        6.7432129365        2.9936459683
  C         8.8755356316        1.5137004033        2.8501030789
  C         7.3877607279        3.1999209320        2.8685227884
  C        10.9921019999        8.2423254398        2.1812404834
  C        11.1567746263       11.6803924445        3.8141951024
  C        13.7444864058        3.7497013092        3.1700214319
  C        12.8217833669        1.4010209866        2.8093201059
  C        12.8426738271        8.3627229980        2.9365943193
  C        11.9831363216        9.9556336941        3.4412245202
  C         8.0136802056       13.2378631306        3.1588274244
  C         7.4710303546        5.1776226165        2.2595094410
  C        10.7669275511        9.8989340503        2.5314989386
  C         8.9738560605        8.4042673373        2.6888058087
  N        11.0917261790       13.1397932987        3.0496690632
  N         9.5741863330       11.8691135502        2.9337110436
  N         9.3562231292        2.7115847968        3.1013805017
  N        11.2555764836        8.5185983821        3.8248793320
  N        12.1360103238       11.2739562125        2.9744908389
  N        10.2987995160       11.3081776425        1.9896280593
  N        12.5001536102        2.5972999976        3.0309492073
  N        13.1844656856       13.0162223034        3.1037950732
  N         7.4774308713        6.8897506512        3.1646848018
  N        12.5750110954        7.3286874646        3.1012524074
  N        13.5618309880        9.5930559337        2.7338308579
  N         6.6402134577        2.2639887399        3.4392534144
  N         8.3827461098        4.8605344341        3.2345825174
  N        13.8446031985        5.1009143451        3.6081364178
  N         8.8281120296        9.6487222265        2.9927612814
  N         9.2364291636        7.5706018992        2.9466757153
  C         2.5879247038       14.5100855042        2.9380626181
  C         0.5177122402       16.2450825992        2.7900258432
  C         3.5400700271       20.4919901630        2.7461030349
  C         4.0137123943       23.9718251335        2.4971211855
  C         6.9609140770       15.8690304585        3.6098880544
  C         5.9053588581       13.6051509447        2.7315822195
  C         5.2334649281       20.0794944463        2.8548451041
  C         4.7082010259       22.8308862100        2.8156241108
  C         0.1264624695        1.3366502776        3.6672344055
  C         0.1201727223       17.5173339036        2.3530187007
  C         2.9961521482       22.1865490598        2.9141237950
  C         1.8253725813       20.2514278295        2.7225588997
  N         3.6405405900        0.9604302540        2.8939028071
  N         1.7296731316        0.0296755836        3.0461101665
  N         2.2706710187       15.7700512781        2.9550791658
  N         4.2035168989       21.4361297021        3.4877472583
  N         5.2843112951       24.3237041431        2.8295452511
  N         3.1113520585       23.3553361039        3.8170025516
  N         5.5491188711       14.6960903030        3.2039879023
  N         5.5022611689        1.2314074674        3.0381836413
  N         0.3265158230       19.0091913510        3.0539782195
  N         5.0467532711       19.0237240708        2.8025397233
  N         5.8921844816       21.4512654204        3.0520592894
  N        -0.0864965866       14.6908179781        2.3448879445
  N         1.0834522611       17.9013312289        3.5579106152
  N         6.2637134328       17.5591273861        2.3488258669
  N         1.1824190251       21.4491236263        2.8315269596
  N         1.9273056883       19.4082658487        3.3559349414
  C         9.2888658692       13.7703424619        2.9915135670
  C         7.7541369432       15.5596793829        2.2547946710
  C        10.9445152539       20.1186917396        2.2373458718
  C        10.8698064327       24.2753774494        3.3009421949
  C        13.6957734151       16.3758333988        2.9143200383
  C        12.8101892598       13.8826107759        2.7400068252
  C        12.3539488870       20.1650099153        2.8453012501
  C        11.8325367389       22.5717253425        2.9911857744
  C         7.3708757579        1.6074698254        2.7284808055
  C         7.3643355707       17.6700747051        3.3846385310
  C        10.5296686681       21.9150374565        2.9335050513
  C         9.1803245306       19.9303906597        2.8309728730
  N        10.6508357242        0.8085987222        3.0526437752
  N         8.6632586047        0.4341136600        2.8414469129
  N         9.4973720543       15.0913243696        2.9365923573
  N        11.2025276523       20.8570375490        3.6986296401
  N        11.9998102266       24.1897700915        3.3670637828
  N         9.8719738617       23.8422824812        2.1237876007
  N        12.4151687827       15.1281549367        2.9764610531
  N        13.0089723109        0.4709974299        2.9193963684
  N         7.1128500579       19.4989864699        3.1015631878
  N        12.3114400484       18.6914774400        3.1062538728
  N        13.1482056296       21.4582262966        2.6633400440
  N         7.4342484941       14.1807002807        2.8159338998
  N         8.5295805990       17.0371172670        3.2546583744
  N        13.3627533102       17.4623863926        2.8327284650
  N         8.8089262377       21.0889849440        3.1055434750
  N         9.3772363959       18.9656811117        2.8906258983
  C        16.7959743740        2.4518513779        2.8938634237
  C        15.3251584239        3.9080685386        3.0185258902
  C        18.0149749468        7.8850679514        2.2523163813
  C        18.4613898523       11.9259443169        2.5630007280
  C        21.4500553367        3.2458032842        3.2051180207
  C        19.7596317260        1.5033180771        3.0244510537
  C        19.5357424637        7.5880357672        2.7729762776
  C        18.2456750487        9.3118781779        2.5894532774
  C        14.9009597386       14.2881268979        2.9368604844
  C        14.9520320646        5.1016891552        2.2044827966
  C        17.2368640332       10.2302444152        3.2385259501
  C        16.5841132307        7.7218968871        2.9142702505
  N        18.1551658206       13.4333786815        2.9042387666
  N        16.1785707738       12.4480205609        2.9228476223
  N        16.9442841837        3.4893400162        2.7293474873
  N        17.8804259106        8.3617687635        3.8226842129
  N        18.9837819512       10.7307566986        3.1849120013
  N        17.3860362066       11.8569456447        3.2350072526
  N        19.5309677188        2.7223235960        2.8254437502
  N        20.4566038640       12.8664432547        3.0046077143
  N        14.5482782712        6.8615832106        2.8718203017
  N        19.3582604760        6.5098424412        2.8585286554
  N        20.2722386627        8.7604047703        2.9368619630
  N        14.6805325992        2.9956229711        2.1776536175
  N        16.0186174150        5.2160923091        3.1950638729
  N        20.7851002281        4.7619698190        3.8674147264
  N        15.8893566097        9.2342040540        2.7745674333
  N        16.6609240028        6.5811346877        3.3460634219
  C        23.5833008758        1.6209420629        2.8224859327
  C        22.3817084970        3.7610279528        2.5066319028
  C        25.8806593723        8.5177893216        3.0107534042
  C        25.0370192590       11.7697112055        2.2783294838
  C        27.8502481485        4.2761232830        2.7130884553
  C        27.0082855381        1.8294513335        2.8580710667
  C        26.8490774165        7.4346550708        2.8883357611
  C        26.1911882457       10.4186358946        3.1087383252
  C        21.7339616173       13.9970263328        3.1578845449
  C        21.7009147308        5.4706715298        2.7734529801
  C        24.3805670253       10.6524162031        2.7383871295
  C        23.2732578978        8.2399752820        2.4620586034
  N        25.4599968552       13.0925021331        2.9718112250
  N        23.4992267276       13.4983441963        2.9468076820
  N        23.9564962835        2.9958827202        3.0228581646
  N        25.1618687948        9.5635785192        3.1787445826
  N        26.2213136116       11.9352794309        2.8378267509
  N        24.2211385574       11.9260649755        3.7103663222
  N        26.6412427767        3.2570545833        3.1464052337
  N        27.6258239859       12.4708036559        2.8234485952
  N        21.5465830460        7.2181203423        3.2013768091
  N        26.7668223415        6.1180432542        2.9402203038
  N        27.2748715476        8.8124050556        2.9868733499
  N        21.9689438752        1.9797354425        3.5563876332
  N        22.8097826834        5.2402687577        2.5042746451
  N        27.9233220304        5.9728262258        3.0556952032
  N        22.8590580417        9.4075515710        2.8870516576
  N        23.7918128126        7.5597508041        3.4392860748
  C        16.0649047785       13.6852333528        2.9199810274
  C        14.9910363298       16.4258222177        2.8233330491
  C        17.9097705298       20.7293780100        2.0801902954
  C        17.7870322032       23.8259680723        2.9969743193
  C        21.5201616909       15.5387930878        3.2058668079
  C        20.1042106991       13.7692747722        2.9088699747
  C        19.8802877619       20.8852762404        2.4327619849
  C        18.2710135716       22.0724145366        2.8376034293
  C        14.5959867243        2.1857451304        3.4062879696
  C        14.1730856884       18.4115080288        2.9227124910
  C        17.0160260482       22.4603353997        2.9908329231
  C        16.2051601506       20.8108421847        2.9440608956
  N        18.0713545541        0.4753403960        2.9495956467
  N        16.2536288530        1.7557987836        3.3182383065
  N        16.3156005501       14.9890989746        2.9946766520
  N        17.7530831036       21.0540657400        4.0125559074
  N        18.7200434976       23.6311363118        1.9491942419
  N        16.9541491476       23.7432064967        3.9366770710
  N        19.6895345433       14.9359067961        3.2011059712
  N        20.1339156271        0.5539316188        3.0078233212
  N        14.4393347848       19.7841162864        2.9262251930
  N        19.5128325140       20.1260874799        2.9963469203
  N        20.2883139158       21.9205376283        3.1891909887
  N        14.4703626891       15.2943842336        3.1448447747
  N        15.3795180086       18.0936346214        2.9254694862
  N        20.5723736580       17.0640738333        2.1733594615
  N        15.4247148736       22.0169730329        2.8927630422
  N        16.1701178324       19.5821340383        3.1346747448
  C        23.7032958220       14.4369247676        2.9215692544
  C        22.5955918488       16.2706920601        3.0100696428
  C        25.4768378585       20.4452176893        2.1446798956
  C        25.3461506919       23.8202258172        2.4207890528
  C        27.7211829637       16.1736193888        3.0821520107
  C        27.4126654239       13.6879130156        2.9944357207
  C        27.2292122742       20.4401143882        2.8567168872
  C        25.7442979317       22.0567379079        3.0631100518
  C        21.9728052230        1.1394105835        2.4855829091
  C        21.4489586281       17.7016736743        2.7955073103
  C        24.4910334269       22.2034047143        2.8432977194
  C        23.1754226998       20.6323791370        2.8661633066
  N        25.2139318486        1.0860217832        2.9315403050
  N        23.3630512073        0.2643483480        2.7601836671
  N        23.8829502878       15.6401967249        2.8350871961
  N        25.1547316301       20.8620109554        3.7768463249
  N        26.2050575505       23.2617663712        3.4112948618
  N        24.1759625208       23.8190198458        3.1912638100
  N        26.4215579273       14.9647694376        3.2392228941
  N        26.9736758170        0.6569222581        2.9349369363
  N        21.4865616905       19.2063014824        2.8951623878
  N        27.1106736361       19.4434084416        3.1400575485
  N        27.5650813948       21.7412220089        2.8553711026
  N        22.3025232554       14.7938605316        2.5131359047
  N        22.3906588371       17.5259214343        3.9215723074
  N        27.5092576319       17.8928374716        2.8302339665
  N        22.5702374241       21.7649932936        3.0468521051
  N        23.5013765479       19.7174914316        2.8819613224
     224
 i =       16, E =     -1921.5111211254
  C         1.6469032552        1.6022110232        3.2009488830
  C         0.3993044588        3.2600657212        3.0604368096
  C         3.8799541560        8.0669748489        2.7557936720
  C         3.9809480538       11.4058276726        1.8313743856
  C         6.3291983818        4.1694209808        3.0355632374
  C         5.3727599212        2.1964601195        2.8363557505
  C         5.8778272105        8.3183887294        2.3943879137
  C         4.9084313228        9.8458084241        2.6519476806
  C         0.5652037090       14.1895553784        3.5901532354
  C         0.6181641667        5.5981324660        1.9279694358
  C         3.5268554132        9.7325870057        3.3177707198
  C         2.0657985963        7.7061841360        2.9931597318
  N         3.9537698571       12.8831586083        2.9302265190
  N         2.1936294947       13.7181682396        3.0239662008
  N         2.2685251546        2.8334002135        2.9062521683
  N         4.3813273367        8.8849987034        3.1860492662
  N         4.9918899532       11.1890081609        3.0675475103
  N         3.0648231446       11.1377481987        3.8050314508
  N         4.8559647328        3.5984941858        2.8859685837
  N         5.9262570373       12.3846164814        2.9688292064
  N         0.1578903900        7.0996966946        2.7503856300
  N         5.6138966981        7.3733908810        2.9456129764
  N         6.4863063498        9.0805321094        3.3977831656
  N        -0.1250983657        2.0408196526        2.3733154743
  N         1.1008926087        4.6557070424        3.9538266186
  N         6.6021983964        5.3563841839        3.4062723060
  N         1.9995792933        9.1127503530        2.8982150621
  N         2.2944670023        6.6962347087        2.9719580530
  C         8.8814671461        1.4645179353        2.8590953630
  C         7.3333997791        3.2183248882        2.8678681450
  C        11.0393547721        8.3205833812        2.1402204614
  C        11.1558565581       11.6708130707        3.8983229636
  C        13.6853681320        3.8215292858        3.1758015628
  C        12.8214999147        1.5248364922        2.7447460804
  C        12.8256243001        8.2710125313        2.8999455689
  C        11.9963416970        9.9263169337        3.4686023339
  C         8.0333753243       13.2695092359        3.1925333089
  C         7.4747115258        5.2178897426        2.1399519865
  C        10.7302618823        9.9610967423        2.4923315758
  C         8.9603468015        8.4229921100        2.5504940198
  N        11.0794658411       13.1059595888        3.0893051878
  N         9.5839276675       11.8399861323        2.9406486149
  N         9.3030890376        2.7058378714        3.1253811936
  N        11.2026950622        8.5415890614        3.8731686947
  N        12.1236602033       11.2124008259        2.9864291395
  N        10.2469295969       11.3435962878        1.8446433432
  N        12.4436580157        2.7549646321        3.0397222102
  N        13.1788949433       13.0394601459        3.1820868273
  N         7.4874347050        6.8969421307        3.1993338626
  N        12.5371137099        7.2374663958        3.0974806546
  N        13.5456206008        9.5547598956        2.7187109998
  N         6.5938672114        2.2387362947        3.6034902667
  N         8.3931776297        4.8888792300        3.2692868704
  N        13.8525979758        5.1270904581        3.7407408662
  N         8.8411267535        9.6742969756        2.9905756092
  N         9.2755456223        7.6766185650        3.0450761258
  C         2.6270799638       14.5280210230        2.8960377559
  C         0.5134781903       16.2712009357        2.7709818963
  C         3.5543127344       20.4794931397        2.7248498911
  C         4.0414985455       23.9412682455        2.4622895330
  C         6.9196710491       15.8615211649        3.6575412769
  C         5.9125434487       13.6092425325        2.6784981568
  C         5.2579574063       20.0115606343        2.8385797181
  C         4.7401505486       22.8325071773        2.7895678329
  C         0.0890069207        1.3229801467        3.7422978141
  C         0.0987600051       17.5271746174        2.2623240667
  C         2.9800346737       22.1872343463        2.9186260082
  C         1.8326449808       20.1983460051        2.6181300105
  N         3.6467620421        0.9389387508        2.8738040599
  N         1.7297218413        0.0303622963        3.0433337309
  N         2.2380895159       15.8113682243        2.9594598361
  N         4.2200064596       21.4228252633        3.5655696063
  N         5.3223834552       24.3128303891        2.8359799825
  N         3.1014969533       23.3094470073        3.9168649472
  N         5.5035421156       14.6964280399        3.2289775797
  N         5.5181963520        1.1654363676        3.0603961724
  N         0.3238300252       18.9865013137        3.0728492436
  N         5.0489885539       19.0159549367        2.7580836546
  N         5.9045945836       21.4321972309        3.0674709755
  N        -0.0629399545       14.6765067623        2.2672559094
  N         1.0883224491       17.9174740564        3.5999137289
  N         6.2838500349       17.5299262750        2.3503494683
  N         1.1856155417       21.4381787766        2.8201080738
  N         1.9503514133       19.4100690887        3.5023478152
  C         9.3043082993       13.7454679770        3.0098918338
  C         7.7591268816       15.5802124832        2.2141798895
  C        10.9813193238       20.1132401831        2.1318339269
  C        10.8965382762       24.3131244459        3.3255522504
  C        13.6689462447       16.3877459666        2.9110563111
  C        12.7470698626       13.8890496431        2.6420471670
  C        12.3741322717       20.0939243670        2.8249022222
  C        11.7960338112       22.5669688636        2.9756831615
  C         7.3404936464        1.5967244221        2.6530368225
  C         7.3784433518       17.7305873702        3.4249042535
  C        10.4851730915       21.9379544717        2.9131966927
  C         9.1875950749       19.9355132403        2.8268126841
  N        10.6869973400        0.8069067386        3.0751877786
  N         8.5980494240        0.4563793192        2.8160494534
  N         9.4804259218       15.1177846107        2.9353354746
  N        11.1422868669       20.8256468411        3.8254105813
  N        12.0170378209       24.1859498819        3.4038795054
  N         9.8518240310       23.9117610137        2.0580421785
  N        12.3923478491       15.1649217111        2.9513284709
  N        12.9735130619        0.5048396240        2.9425358581
  N         7.1495877731       19.5498910805        3.1293477870
  N        12.3130127842       18.6488501039        3.1104303408
  N        13.0737918498       21.4295864776        2.6310958512
  N         7.4291865550       14.2288007752        2.7746058807
  N         8.5521437394       17.0323604071        3.2773793382
  N        13.3854752484       17.4097756412        2.7995823129
  N         8.7837582311       21.0807495929        3.1093610858
  N         9.4014254661       18.9820619219        2.8735203904
  C        16.8419311823        2.3897451022        2.7856651164
  C        15.3119300648        3.8818277438        3.0111956628
  C        17.9773700001        7.9529089221        2.2026550944
  C        18.5104605978       11.9579427212        2.5550897420
  C        21.4637094331        3.2835341812        3.2599679471
  C        19.7621422671        1.4972138308        3.0353976244
  C        19.5493685443        7.5879580101        2.7688124693
  C        18.2206891024        9.3179025425        2.5552017733
  C        14.9122655340       14.2945281579        2.9254970762
  C        14.9886010045        5.0999848947        2.1446807895
  C        17.2158805650       10.2730524318        3.2710335091
  C        16.5761862064        7.6905013346        2.8802260730
  N        18.1823942765       13.4528271237        2.8975953725
  N        16.2009122226       12.4550255838        2.9166094744
  N        16.9033216970        3.4521023961        2.6669883897
  N        17.8988704607        8.3499138947        3.8903040579
  N        19.0155191668       10.7163854031        3.2332600339
  N        17.4018292549       11.8982715013        3.2348154065
  N        19.5339270357        2.7462234526        2.8270075221
  N        20.4780577491       12.8998137703        3.0275567572
  N        14.5377421269        6.8188995263        2.8519929719
  N        19.3176603435        6.5671851757        2.8638326568
  N        20.2933231927        8.8031192374        2.9283883539
  N        14.6518180276        3.0036429781        2.1363566999
  N        16.0144637768        5.1670352794        3.2080917129
  N        20.8039589985        4.7916138320        3.9317010662
  N        15.9181243827        9.2620588341        2.7808639240
  N        16.6591866461        6.5592428711        3.4431288029
  C        23.5984732032        1.6056355579        2.8106110996
  C        22.3864386620        3.7776397904        2.4238502137
  C        25.8819416337        8.4860130335        3.0093690725
  C        25.0022865385       11.7436893293        2.1925582211
  C        27.7756046269        4.3046261640        2.6680431566
  C        26.9833654207        1.7823495203        2.8541093658
  C        26.8542254773        7.3889291718        2.8703553088
  C        26.2287368847       10.3988789958        3.1649595529
  C        21.6975090202       14.0364372845        3.2613305613
  C        21.7473623039        5.5410589050        2.7606476596
  C        24.3884230669       10.6042917238        2.7325915075
  C        23.2568507426        8.1789218493        2.4205823839
  N        25.4639183024       13.0235107098        2.9693989828
  N        23.4650118138       13.5560937049        2.9732519712
  N        23.9436142461        3.0162193996        3.0088321572
  N        25.1629431848        9.5091401729        3.1865468795
  N        26.2063982222       11.9083586623        2.8396022806
  N        24.2328619068       11.8333090021        3.7715819401
  N        26.6524220572        3.2548658911        3.1717099481
  N        27.6721693353       12.4759784554        2.8206635475
  N        21.5349070816        7.2507336774        3.2494823086
  N        26.7635661149        6.0843107813        2.9250617799
  N        27.2801480516        8.7958886552        2.9772352287
  N        21.9612284080        1.9721739703        3.6091058419
  N        22.8492123889        5.2233584703        2.5090882994
  N        27.9619395425        5.9748993108        3.0899904965
  N        22.8611238732        9.3588004940        2.8529922805
  N        23.7672452297        7.5164427160        3.5304191779
  C        16.0794380702       13.6953957931        2.8950293141
  C        15.0150775455       16.4279766833        2.8029409733
  C        17.8893157855       20.7972496909        1.9874847819
  C        17.7449847702       23.8436698020        2.9761753070
  C        21.4977348642       15.5301216698        3.2703915390
  C        20.0795379027       13.7720970038        2.9059327232
  C        19.9033856233       20.8590481323        2.2512231940
  C        18.2974900151       22.0858973653        2.8180607982
  C        14.6012411407        2.1850090768        3.4135023563
  C        14.1798305172       18.4270849901        2.9184150276
  C        17.0470597003       22.4665472890        3.0131183259
  C        16.1585208997       20.7932562930        2.9481095564
  N        18.0896215919        0.4335756654        2.9434787874
  N        16.2377907450        1.7465287614        3.4835812818
  N        16.3492120910       15.0380921297        2.9973002161
  N        17.8047885386       21.0445493367        4.0980675191
  N        18.7076224648       23.6157310445        1.8429922865
  N        16.9550239293       23.7084560512        4.0386089783
  N        19.6601849768       14.9562783417        3.2336861889
  N        20.1731602463        0.5499990633        2.9859085424
  N        14.4338623384       19.7231748539        2.9019917572
  N        19.4645665873       20.1694764714        3.1433635941
  N        20.3054759360       21.9050982206        3.1540697574
  N        14.4750353831       15.3221067490        3.1914717717
  N        15.4174151463       18.0810620467        2.8857230018
  N        20.5207443596       17.0361721606        2.0462920183
  N        15.4502740077       22.0562691946        2.9101781646
  N        16.1379165428       19.5794816571        3.1734016388
  C        23.7425923621       14.4400648908        2.9003586333
  C        22.5945494122       16.2861628149        3.0462784107
  C        25.4610839336       20.5077903327        2.0628670271
  C        25.3806740676       23.8038912666        2.3976494636
  C        27.7484778484       16.1705388335        3.1109196326
  C        27.4313225625       13.6565175076        3.0229829213
  C        27.2065382848       20.3854485142        2.8216000728
  C        25.8161521270       22.0723196892        3.0985282079
  C        21.9643401282        1.1510139354        2.3966565941
  C        21.4165190071       17.7046662776        2.7809698468
  C        24.5167597321       22.1986892509        2.7940191216
  C        23.1931713585       20.6079023259        2.8646550022
  N        25.1734403037        1.0997959063        2.9242428295
  N        23.3074229306        0.3144096246        2.7376581307
  N        23.8281681633       15.6906209879        2.8364707525
  N        25.2231903855       20.8639682533        3.8641998260
  N        26.2426402922       23.2272222516        3.4685071633
  N        24.1601359458       23.8241630416        3.2071287348
  N        26.4498381260       14.9759422965        3.2706531851
  N        26.9478055266        0.6142213305        2.9480282150
  N        21.5033313363       19.1805025893        2.8744852194
  N        27.0447997066       19.4416757986        3.2078627671
  N        27.6198982172       21.7211982115        2.8292515335
  N        22.2964343438       14.8275708902        2.3131359047
  N        22.3773790377       17.5140085530        4.0150734881
  N        27.4870611758       17.8690892719        2.8390723849
  N        22.6031096697       21.7357477210        3.0583346836
  N        23.5358160305       19.6835265552        2.8520369179
     224
 i =       17, E =     -1928.1408003584
  C         1.6535782391        1.5600460741        3.2487930552
  C         0.4034358355        3.2749192051        3.0573208535
  C         3.8625405934        8.1132033601        2.6628317997
  C         4.0341642170       11.4116571363        1.7252284686
  C         6.3535191686        4.1957517545        3.0549924086
  C         5.3878543490        2.1672616624        2.7833288557
  C         5.8811626266        8.3210066126        2.2897412720
  C         4.9094217534        9.8084665458        2.5568613195
  C         0.5797930369       14.2433686766        3.6401684503
  C         0.6765975780        5.6013086693        1.8468028638
  C         3.4538398694        9.7917867754        3.3620173311
  C         2.0785004701        7.6791951425        3.0007733224
  N         3.9630937558       12.8532608481        2.9359474888
  N         2.1581137448       13.7026502827        3.0936006412
  N         2.2760877265        2.8223708378        2.9065063438
  N         4.3395005147        8.9302015626        3.3285029643
  N         5.0290403994       11.1580631241        3.0773100269
  N         3.0574357609       11.1750420948        3.8532336433
  N         4.9419624663        3.6146090009        2.8695029263
  N         5.9237514946       12.3727462751        2.9579948821
  N         0.1779526494        7.0726087921        2.7051262993
  N         5.5705196772        7.4133658050        2.9889236548
  N         6.4928968341        9.0600697328        3.4313823754
  N        -0.1299968122        2.0541700297        2.3665983355
  N         1.1314441864        4.6233151074        3.9883081534
  N         6.5847301335        5.3195022827        3.4963675078
  N         2.0078342606        9.1087105793        2.9096898556
  N         2.3430616114        6.6672452210        2.9392744203
  C         8.9193570998        1.4338709872        2.8824760538
  C         7.3135700884        3.2361953229        2.8613282230
  C        11.0815538817        8.4052883418        2.1091117910
  C        11.2007476000       11.6521139513        3.9809629943
  C        13.6145702764        3.8985020467        3.1853267524
  C        12.8099888110        1.6838021497        2.6832522217
  C        12.8112341408        8.1972144414        2.8465912037
  C        12.0055606611        9.8815610884        3.5000659054
  C         8.0696063752       13.2834758415        3.2237649072
  C         7.4299254589        5.2331511236        2.0248869610
  C        10.6851620752       10.0081305647        2.4437447833
  C         8.9266403644        8.4123538097        2.3504940198
  N        11.0799648757       13.0603213227        3.1357011477
  N         9.6115380556       11.7921688912        2.9513025925
  N         9.3033086985        2.7169731349        3.1466216923
  N        11.1480480029        8.5631053779        3.9116949685
  N        12.1378473580       11.1255630075        2.9994830655
  N        10.2462637289       11.3674401608        1.6905166904
  N        12.3548447030        2.9470859264        3.0573606425
  N        13.1596872324       13.0562483998        3.2445472393
  N         7.4716121220        6.8807631480        3.2315066796
  N        12.4917127462        7.1695751098        3.1013937585
  N        13.5357507477        9.5343993334        2.7031850588
  N         6.5754582340        2.2258458457        3.7863808483
  N         8.3658221137        4.9157348528        3.3029834850
  N        13.8476718174        5.1535436340        3.8813156017
  N         8.8558922481        9.6667701266        2.9861036105
  N         9.3178058398        7.7983462347        3.2037357658
  C         2.6704385191       14.4704391276        2.8327728640
  C         0.5223188345       16.2716502165        2.7500850516
  C         3.5894974369       20.4611432760        2.7066239426
  C         4.0454217113       23.9167406476        2.4208482903
  C         6.8916632057       15.8372769568        3.7017966833
  C         5.9327731154       13.6297266814        2.6251028582
  C         5.2606197274       20.0013622794        2.8366941192
  C         4.7352486819       22.8695473934        2.7694561007
  C         0.0909548950        1.3450615412        3.8226631696
  C         0.0913908314       17.5478066021        2.1725601126
  C         2.9461609636       22.1935125154        2.9264756600
  C         1.8492983689       20.1288697780        2.5392555873
  N         3.6565701101        0.9251563419        2.8531300233
  N         1.7310069273        0.0102004005        3.0377048903
  N         2.1868331381       15.7728399703        2.9621301914
  N         4.2185847503       21.4120972235        3.6452301366
  N         5.3520777251       24.3449261259        2.8419667948
  N         3.0607686554       23.2779950466        4.0192774035
  N         5.4568208328       14.7077881804        3.2467747858
  N         5.5724283952        1.1678064985        3.0830003498
  N         0.3215926181       18.9758444795        3.0930674740
  N         5.0623818506       18.9925813299        2.6960710801
  N         5.8875625625       21.4699075626        3.0855263833
  N        -0.0385721395       14.6768199499        2.1907839103
  N         1.0926685474       17.9081642177        3.6312350315
  N         6.3207396616       17.4830060506        2.3552640075
  N         1.1828580464       21.4121920544        2.8075679087
  N         1.9926329544       19.4151069504        3.6139903917
  C         9.3327121594       13.7265990266        3.0297311898
  C         7.7587071903       15.6276435559        2.1782643479
  C        11.0061843127       20.1054008680        2.0246198268
  C        10.8966122333       24.3289959469        3.3529483101
  C        13.6678824492       16.3613928934        2.9174512703
  C        12.6883058196       13.9017571519        2.5536200927
  C        12.4055108628       20.0510699142        2.7999844354
  C        11.8089446427       22.5739777188        2.9553534236
  C         7.3674628371        1.6019302896        2.5863502345
  C         7.3865132198       17.8132136557        3.4590211561
  C        10.4712901584       21.9362933542        2.8901939837
  C         9.1851782706       19.9452856657        2.8262910404
  N        10.7257938152        0.7875212357        3.0976690994
  N         8.5814507299        0.4727153873        2.7867398783
  N         9.4503802690       15.1511480265        2.9382395215
  N        11.1353133161       20.7968221038        3.9602973098
  N        12.0240281203       24.1974455642        3.4386073189
  N         9.8042038756       23.9648303958        2.0069183297
  N        12.3756216721       15.2018841942        2.9232143939
  N        12.9368688664        0.5808825045        2.9676572172
  N         7.1585393015       19.6319572188        3.1638022225
  N        12.3193539858       18.6371690452        3.1065280766
  N        13.0603661602       21.4214115492        2.6009020024
  N         7.4354157856       14.2616693463        2.7320556995
  N         8.5661414857       17.0625073073        3.3025318104
  N        13.4200234882       17.3291676662        2.7524083330
  N         8.7709146586       21.0711759303        3.1100135833
  N         9.4116560076       18.9795211648        2.8488836015
  C        16.8807150909        2.3361462642        2.6983323315
  C        15.2722730443        3.8730064857        2.9990496096
  C        17.9617254615        8.0157793582        2.1590556667
  C        18.5511887853       11.9902720225        2.5539710675
  C        21.4560522599        3.3378464584        3.3121662755
  C        19.7474240045        1.5141072726        3.0485859932
  C        19.5799972910        7.5905324529        2.7637407149
  C        18.1917925803        9.3350303624        2.5254537891
  C        14.9226138627       14.2531545890        2.9165581822
  C        15.0083613502        5.1085390361        2.0858937732
  C        17.1907919442       10.3117534322        3.3020725037
  C        16.5619341236        7.6576263135        2.8446683001
  N        18.2017730007       13.4745206185        2.8936205862
  N        16.2213622871       12.4260088696        2.9091285679
  N        16.8351042841        3.4347893398        2.6009519331
  N        17.9215349500        8.3321643623        3.9511224141
  N        19.0425214378       10.7195259274        3.2840003410
  N        17.4100682582       11.9347561775        3.2227400698
  N        19.5032753904        2.7874304612        2.8327233042
  N        20.5019087542       12.8770816270        3.0623787329
  N        14.5188985452        6.7846552093        2.8305748288
  N        19.2956139914        6.6059400064        2.8746806639
  N        20.3075872498        8.8489043336        2.9234289697
  N        14.6111408578        3.0124340825        2.0945073389
  N        15.9832766045        5.1368475804        3.2252900232
  N        20.8038103929        4.8387430273        3.9793903815
  N        15.9371841345        9.2811833113        2.7939229628
  N        16.6679200097        6.5596549313        3.5574090321
  C        23.6203063913        1.5620806304        2.8008795163
  C        22.3916900389        3.7804254271        2.3443068732
  C        25.8778955172        8.4641481408        3.0022183152
  C        24.9584284573       11.7551955809        2.1079711365
  C        27.6992333552        4.3396958950        2.6214498393
  C        26.9798056050        1.7614214211        2.8544849741
  C        26.8716286423        7.3347828678        2.8465394893
  C        26.2499710760       10.3890345341        3.2298938756
  C        21.6600809346       14.0367121801        3.3478332629
  C        21.7876321125        5.6046048806        2.7510726782
  C        24.3844018964       10.5916316737        2.7330821233
  C        23.2512836686        8.1301583955        2.3850061967
  N        25.4611286115       12.9964610563        2.9698755448
  N        23.4337786758       13.5750170448        3.0213684688
  N        23.9282527913        3.0030093546        2.9982709844
  N        25.1448934994        9.4715670136        3.1921208556
  N        26.1740054679       11.8977412408        2.8425358315
  N        24.2319352124       11.7854008557        3.8259374676
  N        26.6715015677        3.2678967509        3.2033787522
  N        27.7030569221       12.4846398743        2.8178942313
  N        21.5454711783        7.2760522048        3.3009009279
  N        26.7570514843        6.0589592561        2.9065451350
  N        27.2624586012        8.7705695472        2.9658730639
  N        21.9337091308        1.9760233564        3.6541883887
  N        22.8762900331        5.1921139856        2.5208232980
  N        27.9634553819        5.9745328415        3.1260015601
  N        22.8592573623        9.3230289741        2.8084152786
  N        23.7496163102        7.4797622525        3.6264535180
  C        16.0797129984       13.7047172656        2.8623813736
  C        15.0461953346       16.3928856118        2.7795916642
  C        17.8827669741       20.8480320952        1.9033285797
  C        17.6793959258       23.8788243104        2.9610416815
  C        21.4631983028       15.5076418032        3.3301203085
  C        20.0670099471       13.7462483998        2.9024549216
  C        19.9561696909       20.8218322521        2.1066861774
  C        18.2861764351       22.1159152617        2.7981404412
  C        14.6203597860        2.1833789937        3.4108629820
  C        14.1876615921       18.4297415642        2.9156247470
  C        17.0516649538       22.4753444896        3.0392333422
  C        16.1120436238       20.7599921197        2.9510923230
  N        18.0968034115        0.4087970092        2.9327903889
  N        16.2384455012        1.7319228491        3.6338954949
  N        16.4029396441       15.0838272715        3.0003134785
  N        17.8199256264       21.0307351823        4.1730954615
  N        18.6736639072       23.6221711161        1.7427296565
  N        16.9457815917       23.6777312442        4.1130165807
  N        19.6363863271       14.9409070321        3.2652591628
  N        20.1875932630        0.5624755511        2.9527608978
  N        14.4196160088       19.6678078788        2.8765732814
  N        19.4553206127       20.2147891853        3.2457211137
  N        20.2869151792       21.8898380718        3.1146824212
  N        14.4974581619       15.2992167541        3.2501385222
  N        15.4470189127       18.0207312003        2.8399544871
  N        20.5022778914       16.9932745932        1.9373202391
  N        15.4516107313       22.0789839100        2.9256242709
  N        16.1174682794       19.5654139708        3.2219690701
  C        23.7664087439       14.4521787226        2.8646605122
  C        22.5628982828       16.2829588308        3.0869105167
  C        25.4550365807       20.5293378077        1.9814836497
  C        25.4469000258       23.7721868488        2.3788770357
  C        27.7863224404       16.1826743637        3.1441480765
  C        27.4512642528       13.6537614457        3.0565902769
  C        27.2048366877       20.3813254258        2.7680192603
  C        25.8525151674       22.0516350299        3.1442979807
  C        21.9403812894        1.1739894227        2.3021350433
  C        21.4065954030       17.7088805297        2.7593729250
  C        24.5191866174       22.1767681172        2.7395788614
  C        23.2182926933       20.5935621654        2.8721252476
  N        25.1712815347        1.1104283272        2.9146469912
  N        23.2298536652        0.3707183120        2.7137545642
  N        23.7546719355       15.7407234923        2.8416028249
  N        25.2591303513       20.8225900370        3.9425581316
  N        26.2925332086       23.1575019230        3.5376798834
  N        24.1755384808       23.8186356284        3.2204413463
  N        26.4868509558       15.0085949066        3.3023081774
  N        26.9669493636        0.6363468283        2.9582081957
  N        21.5418839186       19.1537138063        2.8558281643
  N        27.0200304177       19.4431447479        3.2993931589
  N        27.6809270713       21.7399712087        2.8022119484
  N        22.2645780353       14.8380262537        2.1297030202
  N        22.3711026302       17.4893515507        4.0937388837
  N        27.4831942922       17.8591422125        2.8469277844
  N        22.5864277481       21.7172839507        3.0718917208
  N        23.5695554272       19.6311713628        2.8158050042
     224
 i =       18, E =     -1934.3884279074
  C         1.6281146028        1.5229926481        3.2932427178
  C         0.3859925360        3.3045058268        3.0544634076
  C         3.8624461391        8.1634447070        2.5586593673
  C         4.1293101175       11.4404254450        1.6000561240
  C         6.3882926612        4.2278142673        3.0740422358
  C         5.3799643206        2.1381863159        2.7098988581
  C         5.8613092071        8.2980557374        2.1929354752
  C         4.8943552563        9.7932633416        2.4455364515
  C         0.5895084504       14.2719864785        3.6848906560
  C         0.7210657670        5.5949585767        1.7673050828
  C         3.3878387550        9.8756919350        3.4046176366
  C         2.0853730433        7.6836714115        3.0153803378
  N         3.9543221728       12.8576949084        2.9424639982
  N         2.1308009892       13.6762045294        3.2037514112
  N         2.2500423197        2.8138074472        2.9090100461
  N         4.2925984504        8.9810386973        3.4770226729
  N         5.0941137551       11.1509787592        3.0910829239
  N         3.0883730625       11.2282989048        3.8937771887
  N         5.0390047851        3.6220500985        2.8489925188
  N         5.8945546719       12.3668699688        2.9417313055
  N         0.1996973595        7.0504492134        2.6462429759
  N         5.5175320599        7.3918730014        3.0509238743
  N         6.4672776705        9.0198047494        3.4591583513
  N        -0.1305985312        2.0536963630        2.3636234029
  N         1.1508640573        4.6045065720        4.0062423227
  N         6.5897964813        5.2962508064        3.5919807855
  N         2.0193992155        9.1357358681        2.9278462064
  N         2.3881034273        6.6687864488        2.8939178584
  C         8.8875106100        1.4111215660        2.9255807956
  C         7.3078780083        3.2684491385        2.8532271930
  C        11.1377736990        8.4625223292        2.0885705506
  C        11.2539818593       11.6564686361        4.0679392380
  C        13.5193215235        3.8940263514        3.1988014394
  C        12.7990867121        1.6344497680        2.6405611564
  C        12.8298893095        8.1486249329        2.7718755491
  C        11.9972861215        9.8388868624        3.5344705287
  C         8.0679996543       13.3152618798        3.2509806908
  C         7.4004504272        5.2594411280        1.9074445146
  C        10.6413339325       10.0348312757        2.3844900322
  C         8.9166398355        8.3724987453        2.1824614420
  N        11.0943859342       13.0480070520        3.1878224717
  N         9.6260635672       11.8138948056        2.9652255851
  N         9.3048642319        2.7239822411        3.1700027261
  N        11.0972052408        8.5588713209        3.9420483249
  N        12.1395908258       11.0321478181        3.0055820048
  N        10.2660548085       11.3773847285        1.5320163844
  N        12.3185237463        2.8924384099        3.0757251668
  N        13.1649916748       13.0914656921        3.2846535482
  N         7.4585714296        6.8785767839        3.2612674805
  N        12.4780814432        7.1135627326        3.1171248668
  N        13.5211864777        9.5447117417        2.6867613491
  N         6.5713795949        2.2232687836        3.9863808483
  N         8.3562418357        4.9588679729        3.3394421591
  N        13.8393098090        5.1081295110        4.0172890997
  N         8.8750678527        9.6329541840        2.9817770817
  N         9.3779224499        7.8959566788        3.3364198181
  C         2.6995052976       14.4350290853        2.7354426111
  C         0.5207425300       16.2616788776        2.7243088137
  C         3.6281935506       20.4523269326        2.6953931980
  C         4.0441312699       23.8996791799        2.3704375669
  C         6.8362790369       15.8586739944        3.7384211065
  C         5.9423165505       13.6850415848        2.5779886505
  C         5.2855183181       19.9836222134        2.8484070320
  C         4.7483318829       22.8800074756        2.7565102157
  C         0.0804900649        1.3514516217        3.9052185331
  C         0.1031283073       17.5539146095        2.0908856460
  C         2.9002698986       22.2090868418        2.9378194906
  C         1.8634483078       20.0634602074        2.4856998182
  N         3.6373859188        0.9262225182        2.8340602902
  N         1.7184973784       -0.0300841260        3.0311725708
  N         2.1271535745       15.7505549601        2.9717666481
  N         4.2061751748       21.4152102498        3.7194657508
  N         5.3664423365       24.3602702453        2.8469035984
  N         3.0130385296       23.2591343821        4.1093952386
  N         5.3917961030       14.7542647043        3.2599031337
  N         5.5951784243        1.1565878063        3.1246071604
  N         0.3284493738       18.9483120897        3.1126334392
  N         5.0751815622       18.9890538002        2.6079336493
  N         5.9047274469       21.4959910789        3.1039692973
  N        -0.0108812504       14.6582859422        2.1200393042
  N         1.1128227165       17.8820384322        3.6555971249
  N         6.3269553121       17.4879283957        2.3584253926
  N         1.1666784008       21.3940429234        2.7942745194
  N         2.0413694023       19.4344906086        3.6886968321
  C         9.3674675070       13.7488218406        3.0497426959
  C         7.7317181483       15.6850146402        2.1504670439
  C        11.0340336522       20.1201997003        1.9197442611
  C        10.8629354123       24.3316944063        3.3853798221
  C        13.6476983600       16.3857693040        2.9416613953
  C        12.6600560053       13.9312765722        2.4831942859
  C        12.4276278610       20.0347806233        2.7672028920
  C        11.8274398669       22.6008699817        2.9300311561
  C         7.3620121685        1.6072817158        2.5326591114
  C         7.3869102346       17.9047127883        3.4876967596
  C        10.4501160528       21.9340807342        2.8651849807
  C         9.2091162165       19.9531976178        2.8342982902
  N        10.6664562129        0.7451637773        3.1204065411
  N         8.5179570340        0.4650843121        2.7458792269
  N         9.4088054644       15.2169160957        2.9447773594
  N        11.1349154534       20.7960854316        4.0977929348
  N        12.0059830996       24.2281080082        3.4702716256
  N         9.7255520457       24.0224180911        1.9648864150
  N        12.3614648482       15.2505414631        2.8914000282
  N        12.9535485891        0.5536819838        2.9841688485
  N         7.1952664376       19.7163004254        3.2040745643
  N        12.3243804416       18.6522661343        3.0949617134
  N        13.0452669338       21.4241088450        2.5781697171
  N         7.3996467545       14.3117814545        2.6907863055
  N         8.5586628170       17.1009851809        3.3275484856
  N        13.4062765233       17.3264184435        2.6869740177
  N         8.7552412830       21.0583664598        3.1083931820
  N         9.4427381377       18.9597982523        2.8110973265
  C        16.9078845620        2.2639526024        2.6387529410
  C        15.2354461259        3.8766822391        2.9822586927
  C        17.9427165191        8.0409553675        2.1268329629
  C        18.6102012235       12.0145191065        2.5591742068
  C        21.4590204502        3.3734168758        3.3600270506
  C        19.7256590968        1.4935159648        3.0630870062
  C        19.6157149947        7.5990700442        2.7551901853
  C        18.1504312157        9.3490963516        2.4999398718
  C        14.9299094893       14.2536330533        2.9108801496
  C        15.0149016454        5.0986289186        2.0321462608
  C        17.1534919344       10.3409537884        3.3274806081
  C        16.5625365185        7.6177846137        2.8063021928
  N        18.1966949564       13.4889687278        2.8895797916
  N        16.2226529930       12.4278753315        2.8953440952
  N        16.7499907543        3.4091674371        2.5290960756
  N        17.9346651338        8.2809661028        4.0020455563
  N        19.0890479570       10.7251487616        3.3358041206
  N        17.4359530152       11.9613544712        3.2018730499
  N        19.4946044256        2.7796202065        2.8384795587
  N        20.5096487364       12.8532747031        3.1106311257
  N        14.5189941897        6.7483860658        2.8113601603
  N        19.2825962081        6.6291723582        2.8894162811
  N        20.3142594760        8.8980647620        2.9205556894
  N        14.5807715399        3.0156530823        2.0548118410
  N        15.9446122111        5.1197036320        3.2465430560
  N        20.8055152858        4.8609585384        4.0030565657
  N        15.9348415927        9.2914654822        2.8145541941
  N        16.6736246726        6.5220755876        3.6877997961
  C        23.6241848880        1.5464891036        2.7973050439
  C        22.4078356184        3.7913731130        2.2695254480
  C        25.8585220451        8.4454685303        2.9891762351
  C        24.9333495208       11.7610156547        2.0250347725
  C        27.6450227793        4.3539721951        2.5776602323
  C        26.9797349006        1.7421607838        2.8581872042
  C        26.8873065292        7.2986128866        2.8130683090
  C        26.2756059117       10.3777675143        3.3019445333
  C        21.6226913513       14.0146925240        3.4335469976
  C        21.8195257673        5.6597924142        2.7553433318
  C        24.3754771461       10.5778904214        2.7358382080
  C        23.2549847109        8.0705970887        2.3521772351
  N        25.4647966538       12.9731884256        2.9741975966
  N        23.4079422362       13.5643715131        3.0988459352
  N        23.9292024319        3.0096036350        2.9915302247
  N        25.1273842602        9.4422002873        3.1957714334
  N        26.1624927357       11.8819749546        2.8465313758
  N        24.2496604224       11.7369243188        3.8697431453
  N        26.7205713931        3.2743356702        3.2403698127
  N        27.7182138490       12.4827736779        2.8137134536
  N        21.5634897459        7.2912124075        3.3508826817
  N        26.7418363369        6.0543778481        2.8846592419
  N        27.2596117381        8.7582139042        2.9541054165
  N        21.9270997799        1.9813131407        3.6933764346
  N        22.8912852984        5.1621200489        2.5385598445
  N        27.9594397525        5.9441575706        3.1655100369
  N        22.8518355068        9.2760897343        2.7486628780
  N        23.7354267865        7.4297407737        3.7376760767
  C        16.0651062808       13.7403852266        2.8179503073
  C        15.0752316279       16.3959578954        2.7510719526
  C        17.8796101337       20.9134163497        1.8344988013
  C        17.6602104529       23.8827151845        2.9443152914
  C        21.4273680437       15.4646228034        3.3898572931
  C        20.0340473673       13.7207427174        2.8987855786
  C        20.0030558963       20.8055574227        1.9822024079
  C        18.3227806661       22.1541060379        2.7761810385
  C        14.6373568030        2.1746918496        3.3955985673
  C        14.1673239670       18.4683432705        2.9135590938
  C        17.0729296733       22.4750616264        3.0677460915
  C        16.0667541003       20.7221661810        2.9579289609
  N        18.0888928607        0.3616355499        2.9190381360
  N        16.2327708117        1.7019408789        3.7654658945
  N        16.4460396842       15.1548466299        3.0051155560
  N        17.8610072068       21.0393509798        4.2305044415
  N        18.7074181552       23.6351891631        1.6571714216
  N        16.9799498422       23.6317912924        4.1642297047
  N        19.6062772388       14.9219136888        3.2931902282
  N        20.2014972055        0.5599812594        2.9084210663
  N        14.3884059925       19.6596348458        2.8544238230
  N        19.4489766217       20.2777209885        3.3170615621
  N        20.3290579536       21.8933466431        3.0734167107
  N        14.5095824378       15.3213111627        3.3229889249
  N        15.4515217105       17.9899585037        2.7918029671
  N        20.5211654733       16.9269451069        1.8446274205
  N        15.4623420412       22.0936070200        2.9393092379
  N        16.1122051282       19.5608724181        3.2795278282
  C        23.7921108806       14.4527898399        2.8057039561
  C        22.5329963448       16.2898660455        3.1336773427
  C        25.4406321013       20.5513130066        1.9150188555
  C        25.5303064418       23.7487249597        2.3603715932
  C        27.8391720887       16.1860841621        3.1822905673
  C        27.4737872419       13.6724498614        3.0978329732
  C        27.1967882232       20.3467988720        2.7127350335
  C        25.9016845526       22.0288454162        3.1974338092
  C        21.9138480340        1.1983096343        2.1965714631
  C        21.4145871982       17.7286906778        2.7318515473
  C        24.5438466999       22.1611197431        2.6835680494
  C        23.2286637409       20.6068378009        2.8913044320
  N        25.1594139662        1.1449155423        2.9011097979
  N        23.1423119875        0.4309173936        2.6893543689
  N        23.6753259622       15.7781724857        2.8497134789
  N        25.3143973700       20.7805408231        4.0006542268
  N        26.3552924328       23.0957629701        3.6153596107
  N        24.2106533391       23.8217488030        3.2310222950
  N        26.5272729480       15.0583880343        3.3374054129
  N        26.9796683824        0.6373070612        2.9779552743
  N        21.5705622747       19.1487615054        2.8393908523
  N        26.9780572616       19.4216105936        3.3953580262
  N        27.7363299235       21.7205899153        2.7674750908
  N        22.2405033659       14.8461776807        1.9562512446
  N        22.3834161374       17.4853820266        4.1568650424
  N        27.5037203004       17.8393750005        2.8553527816
  N        22.5753252020       21.7311758179        3.0899629955
  N        23.5857181068       19.5995469449        2.7745169392
     224
 i =       19, E =     -1940.1469870854
  C         1.6072297427        1.5355340775        3.3252757367
  C         0.3825720231        3.3495476634        3.0554765247
  C         3.8663519707        8.2067022758        2.4647831613
  C         4.2100330887       11.4557111756        1.4615186767
  C         6.3997979805        4.2713722179        3.0931221225
  C         5.3850677848        2.1157967286        2.6093286364
  C         5.8393130311        8.2869939765        2.1204650591
  C         4.8794503363        9.7994811025        2.3406764589
  C         0.6233332980       14.2978568414        3.7202488008
  C         0.7505089743        5.6035535787        1.6964732592
  C         3.3377113675        9.9461940925        3.4423450045
  C         2.0579244070        7.7110474878        3.0399201538
  N         3.9409989508       12.8586201628        2.9511066340
  N         2.1381039019       13.6608304466        3.3256683655
  N         2.2534575741        2.8479759277        2.9115388504
  N         4.2621502859        9.0194877421        3.5807687452
  N         5.1469638851       11.1623278745        3.1131815230
  N         3.0927720980       11.2673453048        3.9327486458
  N         5.1042215036        3.6217064630        2.8285658020
  N         5.8648082715       12.3628170917        2.9143465192
  N         0.1851395524        7.0611695421        2.5701666586
  N         5.4675698621        7.3558244632        3.1174492096
  N         6.4500523335        9.0075628801        3.4884916562
  N        -0.1062620290        2.0646584302        2.3559807483
  N         1.1446781522        4.6006580082        4.0147040595
  N         6.5966593379        5.3034921614        3.6923159282
  N         2.0235550659        9.1808632914        2.9482429571
  N         2.4008693722        6.7006333104        2.8308985484
  C         8.8738631621        1.3760661840        2.9949583720
  C         7.3086707418        3.3146623573        2.8424326748
  C        11.1410451718        8.4961882011        2.0820599711
  C        11.2875352309       11.6423646530        4.1548360768
  C        13.4692854341        3.9669562813        3.2102316868
  C        12.7912459874        1.6709722376        2.5942522246
  C        12.8654938921        8.0888564378        2.6715177343
  C        11.9967683483        9.8216648213        3.5760614763
  C         8.0787925978       13.3117713988        3.2715296304
  C         7.3750197798        5.2997917863        1.7837211930
  C        10.6059584670       10.0310810143        2.3175347184
  C         8.9311389796        8.3504907580        2.0899996373
  N        11.1180440431       13.0261873133        3.2425475352
  N         9.6477341501       11.8006156173        2.9825127846
  N         9.2891192523        2.7072204476        3.1935492673
  N        11.0690362050        8.5406182892        3.9558702710
  N        12.1458546388       10.9641819719        2.9871100969
  N        10.2639293805       11.3475970818        1.3867827407
  N        12.3304889760        2.9132842463        3.1023473577
  N        13.1884769446       13.0555907635        3.2933304245
  N         7.4612460294        6.9066344911        3.2912189712
  N        12.4439883598        7.1008462946        3.1446535504
  N        13.4884084188        9.5392122692        2.6755931638
  N         6.5690295556        2.2515400857        4.1863808483
  N         8.3509582155        5.0199552980        3.3801268427
  N        13.8633796529        5.1532099933        4.1376507381
  N         8.8759409428        9.6255356713        2.9821024321
  N         9.3970676285        7.9212122002        3.4063191327
  C         2.7450590761       14.4167456827        2.6287492216
  C         0.5296262961       16.2225377812        2.6876149817
  C         3.6581724839       20.4592701789        2.6920661593
  C         4.0309797492       23.9268874034        2.3070356789
  C         6.7695994412       15.8516057206        3.7727938893
  C         5.9450429790       13.7469193944        2.5468651985
  C         5.3298252189       19.9577974128        2.8820461453
  C         4.7416519020       22.8794015474        2.7524525376
  C         0.0694247559        1.3753868510        3.9987742030
  C         0.1309721419       17.5387650905        2.0252479489
  C         2.8450312644       22.2435844967        2.9537133549
  C         1.8697210612       20.0321829062        2.4492285457
  N         3.6193095999        0.9673712080        2.8181944283
  N         1.7177095712       -0.0214861333        3.0227980257
  N         2.0991484698       15.7397370651        2.9938664341
  N         4.1634397853       21.4305547385        3.7824070158
  N         5.3414399281       24.3722211311        2.8483637040
  N         2.9702225650       23.2592537029        4.1839856835
  N         5.2971768983       14.8120210329        3.2789150006
  N         5.6517129195        1.1774983952        3.1927053885
  N         0.3548132750       18.9053998420        3.1366859362
  N         5.0769108523       19.0137613471        2.4758939097
  N         5.9108572715       21.5131131976        3.1211552052
  N         0.0111493465       14.6467046389        2.0530197076
  N         1.1502924799       17.8265033715        3.6832381350
  N         6.3160353344       17.4636160900        2.3475949043
  N         1.1337336877       21.4129990924        2.7811572916
  N         2.0872635456       19.4865210930        3.7394132957
  C         9.4030047279       13.7516568268        3.0679925488
  C         7.6984081501       15.6957942234        2.1268447817
  C        11.0780751149       20.1703452815        1.8204738292
  C        10.8697361325       24.3605350857        3.4287597675
  C        13.6262902455       16.3742795101        3.0041439924
  C        12.6694414923       13.9246048536        2.4356696858
  C        12.4722339133       20.0038580498        2.7269208230
  C        11.8417475657       22.6287864082        2.9000698591
  C         7.4076929251        1.6265843348        2.4954889848
  C         7.3883986254       17.9331209915        3.5207753030
  C        10.3833697719       21.9373379319        2.8389374023
  C         9.2203877508       19.9275483953        2.8553583603
  N        10.6522460386        0.7475697250        3.1395331452
  N         8.4970956366        0.4284775941        2.6844312631
  N         9.3600589996       15.2489872147        2.9553522650
  N        11.1080682088       20.8454361686        4.2386398037
  N        12.0146280043       24.2629485539        3.4998876259
  N         9.6985092730       24.0921621615        1.9127141873
  N        12.3493473505       15.2542233669        2.8588371254
  N        12.9257900479        0.5508107327        3.0096670657
  N         7.2287672625       19.7220704205        3.2442805033
  N        12.3373715959       18.6839249160        3.0800590202
  N        13.0116000418       21.4034870073        2.5718131596
  N         7.3555458355       14.3206072046        2.6555893375
  N         8.5462929297       17.0784373586        3.3558309621
  N        13.4062793616       17.3040856652        2.5947562231
  N         8.7063074022       21.0198976558        3.1010680241
  N         9.4954023212       18.9532957402        2.7493591556
  C        16.9172797381        2.2036162507        2.6064014263
  C        15.2150198808        3.8942797533        2.9575846882
  C        17.9044009989        8.0652926641        2.1055182356
  C        18.6397390138       12.0417210327        2.5659678439
  C        21.4665545974        3.4300168460        3.4002753708
  C        19.7136920424        1.4892122847        3.0748971063
  C        19.6376314704        7.5959687618        2.7423773396
  C        18.1200539874        9.3759674398        2.4852024295
  C        14.9257598365       14.2185463810        2.9130685725
  C        15.0754784165        5.1306600053        1.9881741710
  C        17.1165902831       10.3987696689        3.3456637285
  C        16.5785518755        7.5973935942        2.7732416478
  N        18.1970310542       13.4946670924        2.8829386274
  N        16.1906060771       12.3692692907        2.8751692346
  N        16.6637713883        3.4009503467        2.4499369053
  N        17.9471064773        8.2457164122        4.0296805588
  N        19.1064650326       10.7442518323        3.3820429871
  N        17.4073511243       12.0178381267        3.1734914099
  N        19.5062928432        2.7750925493        2.8456360476
  N        20.5000636802       12.8400173472        3.1738120892
  N        14.5453763421        6.7393623059        2.7993037773
  N        19.2414944834        6.6472881157        2.9034396188
  N        20.3190642044        8.9319563525        2.9198737539
  N        14.5566829617        3.0365502314        2.0204775427
  N        15.9294972830        5.1198104718        3.2727175418
  N        20.7894898139        4.9022099437        4.0005176113
  N        15.9388391011        9.3131223115        2.8441262886
  N        16.6663683203        6.4698699885        3.8231341007
  C        23.6545255584        1.5513061330        2.8041397161
  C        22.4094677568        3.7970644335        2.2029554800
  C        25.8291738490        8.3912445827        2.9702570901
  C        24.8954917627       11.7532644737        1.9481852752
  C        27.6285575165        4.3572419399        2.5372319183
  C        26.9870375335        1.7267614757        2.8641514632
  C        26.8678294062        7.2980623385        2.7680747187
  C        26.2779366845       10.3647757502        3.3784418599
  C        21.5702135314       13.9956506513        3.5266841089
  C        21.8483791030        5.7104678854        2.7846458372
  C        24.3705458758       10.5314300281        2.7351182425
  C        23.2747076288        7.9891408859        2.3181587305
  N        25.4733852033       12.9455325230        2.9785113556
  N        23.3685029688       13.5605044379        3.2020471215
  N        23.9217932702        3.0282799075        2.9910782883
  N        25.1133289823        9.3824720453        3.1955095905
  N        26.1377182588       11.8589449931        2.8532398217
  N        24.2697316804       11.6529497644        3.8963160256
  N        26.8147583310        3.2784604352        3.2818550044
  N        27.7445959531       12.5033382713        2.8090543139
  N        21.5799212677        7.2985599446        3.3900125800
  N        26.7204888752        6.0352800561        2.8625052415
  N        27.2479434242        8.7746483567        2.9408417888
  N        21.9157033178        1.9885127880        3.7249643404
  N        22.8902377917        5.1206959778        2.5521703823
  N        27.9666778349        5.8970914858        3.2034928514
  N        22.8441598647        9.2053632514        2.6642959636
  N        23.7228759317        7.3455358865        3.8810576404
  C        16.0220859050       13.7156459507        2.7578965776
  C        15.1036543869       16.3937170854        2.7124030227
  C        17.9049971465       20.9441927721        1.7882002107
  C        17.6169646026       23.9128268166        2.9212543317
  C        21.3917254428       15.4026159727        3.4542308939
  C        19.9940769632       13.7166452230        2.8988525676
  C        20.0336534090       20.7817689087        1.8702468027
  C        18.3419371786       22.1674498180        2.7484801563
  C        14.6189142414        2.1765730483        3.3707358644
  C        14.1611215481       18.4767013388        2.9112888142
  C        17.1004877216       22.4926805499        3.0954463857
  C        16.0418934429       20.6840755826        2.9765631238
  N        18.0844184522        0.3584034200        2.9016495085
  N        16.1977419921        1.6908633289        3.8915827066
  N        16.4461986846       15.1581808802        3.0057200093
  N        17.8769809313       21.0265231868        4.2622707127
  N        18.6817400450       23.6204628027        1.6082376343
  N        16.9961108564       23.6041734774        4.2008692397
  N        19.5691997235       14.9154600892        3.3176587023
  N        20.2189789364        0.5756814813        2.8500645893
  N        14.3822354298       19.6419472400        2.8308198810
  N        19.4606440552       20.2797554626        3.3642648702
  N        20.3707298637       21.8881371250        3.0365460372
  N        14.5249012801       15.3047792759        3.4106839419
  N        15.4812590838       17.9545137286        2.7491933311
  N        20.5036303644       16.8421169024        1.7709724558
  N        15.4869124467       22.1068985739        2.9515785663
  N        16.1366032065       19.5552167756        3.3435634191
  C        23.8215753367       14.4180481433        2.7261524503
  C        22.5439699058       16.2757381605        3.1890497144
  C        25.4150312164       20.5704839902        1.8693608276
  C        25.6029173975       23.7001426975        2.3292088309
  C        27.8799650727       16.2043468992        3.2272000984
  C        27.5016018498       13.7054637406        3.1456100202
  C        27.2160416825       20.3452589158        2.6704876439
  C        25.9479834726       22.0227354239        3.2578130991
  C        21.9051398940        1.2240942187        2.0710501420
  C        21.3905748169       17.7303396284        2.7028805584
  C        24.5749252145       22.1114406657        2.6306097401
  C        23.2269579445       20.5794340901        2.9225721702
  N        25.1667554735        1.1646806326        2.8724915203
  N        23.0817446436        0.4984600196        2.6559569120
  N        23.6429917803       15.7746678867        2.8542229679
  N        25.3827733213       20.7303445606        4.0339395035
  N        26.4207653291       23.0652738044        3.7002678402
  N        24.2323043052       23.7915148958        3.2401922999
  N        26.5624047753       15.1156585825        3.3763815613
  N        27.0074408705        0.6415536360        3.0086757413
  N        21.5784406125       19.1360291950        2.8247194070
  N        26.9461113520       19.4390676941        3.4813610413
  N        27.8027653573       21.7339207808        2.7257925087
  N        22.2387422691       14.8656126032        1.8078736967
  N        22.3699182405       17.4692378001        4.2044607580
  N        27.5182168745       17.8392207583        2.8634477853
  N        22.5736850083       21.7030726007        3.1144147086
  N        23.5997491063       19.5497353203        2.7283799521
     224
 i =       20, E =     -1945.3538042419
  C         1.5830088825        1.5335668037        3.3506867121
  C         0.3663400755        3.3502174073        3.0609632368
  C         3.8649803019        8.2267754496        2.3746911091
  C         4.2358610601       11.4733688275        1.3494243846
  C         6.4110633484        4.2804462096        3.1158692473
  C         5.3968980429        2.0789377790        2.4975981688
  C         5.8224936156        8.2824278735        2.0648012650
  C         4.8740449783        9.8068444274        2.2445174969
  C         0.6477395802       14.3357143130        3.7519350670
  C         0.7844265807        5.6039195421        1.6366126778
  C         3.3010810943        9.9782213688        3.4801893941
  C         2.0156324832        7.7535696531        3.0695008454
  N         3.9143526421       12.8723300071        2.9591695078
  N         2.1390269457       13.6626477711        3.4176597819
  N         2.2625309441        2.8532289246        2.9125983088
  N         4.2518843442        9.0316397905        3.6556379680
  N         5.1492483165       11.1814556192        3.1361940463
  N         3.0573878718       11.2765223599        3.9696900507
  N         5.1582467309        3.5961543624        2.8125656097
  N         5.8579880388       12.4059555059        2.8795262344
  N         0.1759588259        7.0677225419        2.4854075439
  N         5.4182653798        7.3162756503        3.1827369051
  N         6.4563968125        9.0128546246        3.5216367159
  N        -0.1316917822        2.0883519238        2.3490378953
  N         1.1251705763        4.5560904284        4.0198669899
  N         6.5730878853        5.2839540182        3.7949810113
  N         2.0117881386        9.2329272374        2.9677981843
  N         2.3870624001        6.7360079423        2.7562154791
  C         8.8495069135        1.3357912554        3.0791095026
  C         7.3083289053        3.3510229804        2.8284026955
  C        11.1233515953        8.5196648068        2.0820082653
  C        11.2953106086       11.6361922901        4.2435988448
  C        13.4329745306        3.9803626042        3.2194994812
  C        12.7703666164        1.7052687196        2.5468982530
  C        12.8937026794        8.0359156548        2.5574625826
  C        12.0100996965        9.8441055730        3.6195272173
  C         8.1145279981       13.3420652208        3.2879192814
  C         7.3236681506        5.3026093527        1.6575585170
  C        10.5913150576       10.0272046943        2.2484893371
  C         8.9416481772        8.3382238847        2.0160143784
  N        11.1133033533       13.0204266137        3.3025830229
  N         9.6648822000       11.7755961746        3.0025313845
  N         9.2716584752        2.6823768822        3.2197702908
  N        11.0669637512        8.5272285320        3.9558332356
  N        12.1500305368       10.9478218908        2.9523461316
  N        10.2355697001       11.3161062367        1.2356275196
  N        12.3292729848        2.9200234697        3.1368053315
  N        13.1965580415       13.0892247699        3.2927569063
  N         7.4618997821        6.9129471981        3.3198491476
  N        12.3997899964        7.0930926719        3.1754832620
  N        13.4587632145        9.5400744319        2.6597465454
  N         6.5747159447        2.2501922411        4.3863808483
  N         8.3284799032        5.0734032347        3.4224335444
  N        13.8345460854        5.1373227623        4.2380429087
  N         8.8912665885        9.6319229961        2.9890380011
  N         9.3912179864        7.9178607496        3.4596963950
  C         2.7829175987       14.4093777139        2.5490557619
  C         0.5366811751       16.1700639814        2.6444139732
  C         3.6893675934       20.4498711923        2.6928996011
  C         4.0389284439       23.9609176303        2.2390986855
  C         6.7275648792       15.8391591999        3.8095276056
  C         5.9412422674       13.8127612010        2.5295808479
  C         5.3589553906       19.9568783120        2.9372601320
  C         4.7578447974       22.8913811773        2.7512426043
  C         0.0456426046        1.4159084778        4.1007211375
  C         0.1528312271       17.5446029945        1.9692864969
  C         2.8395552507       22.2464420328        2.9740109075
  C         1.8815659820       20.0038931245        2.4097328519
  N         3.6053501372        1.0123322902        2.8037205312
  N         1.7020089348        0.0014604864        3.0105467480
  N         2.0820867104       15.7304686507        3.0165968284
  N         4.1692770231       21.4259988607        3.8299564766
  N         5.3354480815       24.3985314008        2.8549791445
  N         2.9745562585       23.2276581115        4.2481578958
  N         5.2232445596       14.8778900797        3.3054013391
  N         5.7014531904        1.1664555723        3.2751961797
  N         0.3792344175       18.8846843619        3.1693863961
  N         5.0796545792       19.0306841323        2.3113277033
  N         5.9378926861       21.5462376667        3.1336773522
  N         0.0183041272       14.6543018587        1.9901475419
  N         1.1677960748       17.7633399660        3.7194031397
  N         6.3569155927       17.4230173985        2.3238808447
  N         1.1359037157       21.4268093126        2.7664886131
  N         2.1353213839       19.5331572441        3.8077322620
  C         9.4142865296       13.7706533269        3.0873959704
  C         7.6851382879       15.7590939807        2.1072222115
  C        11.1070398725       20.2264067461        1.7378870823
  C        10.8924779362       24.3803358701        3.4780306089
  C        13.5974063276       16.3539074503        3.0903959610
  C        12.6478877363       13.9620417400        2.3918613277
  C        12.4937914345       19.9747341954        2.6860228467
  C        11.8554126342       22.6536030749        2.8688472137
  C         7.4523831696        1.6089233164        2.4677613103
  C         7.4148593339       17.9843379010        3.5614542758
  C        10.3191981985       21.9276670762        2.8113668041
  C         9.2160098883       19.8956612355        2.8872227177
  N        10.6380432794        0.7468744397        3.1563291446
  N         8.4841548002        0.3614006315        2.6060817562
  N         9.2960808894       15.2953937976        2.9659875881
  N        11.0829953710       20.9102018643        4.3931213946
  N        12.0356227331       24.2889035172        3.5294111645
  N         9.7048948408       24.1363657722        1.8520593039
  N        12.3000213585       15.2957297222        2.8219119759
  N        12.8894895173        0.5609714791        3.0404467978
  N         7.2382446779       19.7389293094        3.2802740386
  N        12.3283123709       18.7104199742        3.0660686076
  N        12.9708710213       21.3816427092        2.5714392531
  N         7.3516854729       14.3636325017        2.6222387471
  N         8.5731335674       17.1112042074        3.3865295316
  N        13.4114227743       17.2707457260        2.4901641991
  N         8.6656470852       20.9746706687        3.0980066101
  N         9.5354323530       18.9427639472        2.6686284255
  C        16.9291856505        2.1152417784        2.5749903224
  C        15.2476191827        3.8925538846        2.9284808767
  C        17.8882051025        8.0785511428        2.0904219563
  C        18.6829950706       12.0638197124        2.5734698538
  C        21.4574604949        3.4642915245        3.4384641292
  C        19.6756112714        1.4797617196        3.0861787733
  C        19.6858845042        7.5710041040        2.7277527460
  C        18.1002210985        9.3977266000        2.4780904107
  C        14.9303471350       14.2104842203        2.9187526880
  C        15.0939877878        5.1055911596        1.9508095579
  C        17.0800700688       10.4460511744        3.3579739294
  C        16.5580225700        7.5588190497        2.7482049400
  N        18.2307972009       13.4989915726        2.8802422641
  N        16.1821328740       12.3547519081        2.8415788345
  N        16.6250992941        3.3639060053        2.3679276935
  N        17.9647049874        8.2096900669        4.0448790122
  N        19.1356709844       10.7589863402        3.4265897980
  N        17.3876724746       12.0661449111        3.1483857097
  N        19.4950075654        2.7570596690        2.8514140253
  N        20.4995457941       12.8326484606        3.2378388511
  N        14.5342959923        6.6842382419        2.7903864673
  N        19.2182114969        6.6509291620        2.9159696300
  N        20.3262433843        8.9393546693        2.9171658688
  N        14.5745197583        3.0470088972        1.9789450063
  N        15.8958780206        5.1043541272        3.3017429996
  N        20.7549928873        4.9225638259        3.9874229323
  N        15.9385802729        9.3168784464        2.8804712182
  N        16.6530391242        6.4438043822        3.9589038891
  C        23.6952989732        1.5276829235        2.8172325203
  C        22.4029993950        3.7754492998        2.1365972947
  C        25.8536835712        8.3556670690        2.9462431017
  C        24.8383002705       11.7650284412        1.8659880692
  C        27.5671341628        4.3855647335        2.4952304284
  C        27.0012471550        1.7019433860        2.8684568001
  C        26.8536762176        7.2938560418        2.7172248052
  C        26.2891076355       10.3699764330        3.4588599774
  C        21.5155882012       13.9858509537        3.6339585177
  C        21.8584861330        5.7480628454        2.8325235737
  C        24.3805810449       10.5190264383        2.7260753916
  C        23.3533641111        7.9095100888        2.2811005388
  N        25.4530977204       12.9469074851        2.9791120783
  N        23.3354959924       13.5915770321        3.3138210035
  N        23.9086371009        3.0136634451        2.9965819286
  N        25.1144837958        9.3507735977        3.1930992128
  N        26.0901524180       11.8552006769        2.8615582104
  N        24.2705499355       11.6012996437        3.9114333014
  N        26.8706263094        3.2750456419        3.3135545913
  N        27.7589689443       12.5412650767        2.8072846793
  N        21.6419463129        7.2985339497        3.4183395073
  N        26.7266117172        5.9925718638        2.8451019427
  N        27.2303716896        8.7799391383        2.9250358947
  N        21.8940045138        1.9810983689        3.7420400934
  N        22.8607936053        5.0510671674        2.5622113933
  N        27.9549939246        5.8865997977        3.2369485207
  N        22.8733732417        9.1377834284        2.5620679752
  N        23.7780085546        7.2852833351        4.0199299688
  C        16.0189773394       13.7141912724        2.6832707776
  C        15.1469805494       16.4176471804        2.6678516197
  C        17.8857108165       20.9608115106        1.7623714460
  C        17.5965842427       23.9034099559        2.8919022822
  C        21.3645083766       15.3796702380        3.5234209219
  C        19.9756445571       13.7364940222        2.9048141761
  C        20.0554197734       20.7558460007        1.7635691193
  C        18.3614562858       22.1726317565        2.7155725511
  C        14.6003047186        2.1720589970        3.3421178772
  C        14.1451020716       18.4901995457        2.9088149410
  C        17.1212028480       22.5012553372        3.1246154168
  C        15.9878214368       20.6810620686        3.0018958366
  N        18.0765437395        0.3190704240        2.8859350607
  N        16.1530864131        1.6653829285        4.0405798538
  N        16.4614469555       15.1830459376        3.0037733996
  N        17.8830336945       21.0037598282        4.2754269452
  N        18.6892610733       23.5960144149        1.5825736372
  N        17.0236986805       23.5676663724        4.2379162987
  N        19.5484337834       14.9331374859        3.3395593880
  N        20.2135829601        0.6011120576        2.7823416418
  N        14.3563049396       19.6377117379        2.8076408648
  N        19.4447694161       20.2981346796        3.4184231282
  N        20.4108248599       21.8721139567        3.0032121814
  N        14.5494539223       15.3118673993        3.4933299485
  N        15.5057125892       17.9505873514        2.7158508765
  N        20.5391618163       16.8053145987        1.7122249302
  N        15.4744127225       22.1533126001        2.9666346736
  N        16.1122680217       19.5452960902        3.3984551364
  C        23.8445922689       14.4210735480        2.6438725078
  C        22.5422492667       16.2657046721        3.2496678892
  C        25.3856110397       20.5614244182        1.8345851295
  C        25.6948289304       23.6320909834        2.2861787812
  C        27.9038962534       16.2479813119        3.2725260678
  C        27.5141541127       13.7372604460        3.1965877664
  C        27.2152690729       20.3478371098        2.6373460102
  C        25.9667804877       22.0042994182        3.3202598000
  C        21.8869909499        1.2400727284        1.9321998850
  C        21.4171702702       17.7741318912        2.6766910294
  C        24.6168252762       22.0691516572        2.5788806900
  C        23.2518833332       20.5616302683        2.9600769943
  N        25.1910221126        1.1554042842        2.8276204347
  N        23.0178002837        0.5519016937        2.6069691757
  N        23.6193946056       15.8087524333        2.8478428312
  N        25.4348648425       20.6546085240        4.0635503025
  N        26.4948993281       23.0278106654        3.7856938498
  N        24.2639368944       23.7677588588        3.2475004272
  N        26.5989908807       15.1624416765        3.4143315882
  N        27.0460367654        0.6293014581        3.0515374360
  N        21.6044884952       19.1695530424        2.8097777235
  N        26.9079836444       19.4262035039        3.5506302648
  N        27.8480185034       21.7525578234        2.6787511878
  N        22.2200422100       14.8951996711        1.6663687801
  N        22.3868017968       17.4647999839        4.2515108729
  N        27.5208134547       17.8703195487        2.8744993504
  N        22.5819290644       21.6804638231        3.1418469155
  N        23.6110656570       19.4680993173        2.6843535844
     224
 i =       21, E =     -1949.8301185956
  C         1.5712704637        1.5467150688        3.3666818092
  C         0.3665964638        3.3244672952        3.0707870052
  C         3.8596636452        8.2588458722        2.2783877535
  C         4.2468072994       11.5035238072        1.2716239353
  C         6.4412756112        4.3198933168        3.1472463085
  C         5.4093345097        2.0477185867        2.3924928117
  C         5.8121187427        8.2779283007        2.0310189730
  C         4.8859320496        9.8143786344        2.1492251686
  C         0.6557241249       14.3618582942        3.7855949921
  C         0.8171505440        5.6119173279        1.5913913582
  C         3.2689539561       10.0089434641        3.5189041729
  C         1.9634125803        7.8232077720        3.1062276549
  N         3.8842958986       12.9025674072        2.9659066892
  N         2.1416858286       13.6781523781        3.4717178897
  N         2.3170220849        2.8660572720        2.9117026124
  N         4.2480297082        9.0549961651        3.7154582989
  N         5.1352385675       11.2069208915        3.1577001307
  N         3.0125701608       11.2951046740        4.0022415797
  N         5.2448382082        3.5764315146        2.8095675880
  N         5.8690402326       12.3643918792        2.8464534713
  N         0.1627352434        7.0926146216        2.3923024906
  N         5.3609766075        7.2890882114        3.2412716992
  N         6.4878150884        9.0234522548        3.5534943584
  N        -0.1458257846        2.0962324108        2.3389253320
  N         1.0902363739        4.4890537363        4.0141487991
  N         6.5329356360        5.3048476906        3.8968850012
  N         1.9880121372        9.3148218251        2.9896553674
  N         2.3584500453        6.7904469024        2.6722546908
  C         8.7979670562        1.3314889350        3.1596317643
  C         7.3156423581        3.4140420788        2.8070883319
  C        11.1342326549        8.5414282560        2.0891644025
  C        11.3261141735       11.6316503273        4.3407371828
  C        13.3962364132        4.0042178662        3.2313704618
  C        12.7514707602        1.7459488270        2.5009195859
  C        12.9018515177        8.0179854689        2.4396458841
  C        12.0149546836        9.8803851980        3.6612296381
  C         8.1314108046       13.3394408955        3.2970905876
  C         7.2759957396        5.2856597823        1.5119063631
  C        10.5826360328       10.0328880321        2.1795233532
  C         8.9660425600        8.3341876389        1.9406927139
  N        11.1229997438       13.0197382054        3.3621436505
  N         9.6843453679       11.7646334860        3.0269408408
  N         9.2639124391        2.6927860567        3.2437754196
  N        11.0674395152        8.5201691415        3.9439422690
  N        12.1881405647       10.9580606904        2.9106141038
  N        10.2282814694       11.2960186051        1.1297319597
  N        12.3266520973        2.9318211616        3.1825578213
  N        13.2150953399       13.0970184589        3.2823701381
  N         7.4694350115        6.9093656101        3.3483880489
  N        12.3702052633        7.0673924709        3.2105838195
  N        13.4334368991        9.5653663899        2.6277114883
  N         6.5952884285        2.2671056187        4.5863808483
  N         8.3265265953        5.1547236287        3.4705124816
  N        13.8285833009        5.1361384529        4.3131788033
  N         8.9113058539        9.6441981606        3.0041026776
  N         9.4107168872        7.9352191344        3.5123259640
  C         2.8214355529       14.4202265286        2.5045252411
  C         0.5493900245       16.1303061448        2.5953543377
  C         3.7038990967       20.4427321297        2.6954613076
  C         4.0210110128       23.9899100910        2.1609746475
  C         6.7016856478       15.8310938987        3.8476977004
  C         5.9657387886       13.8192586152        2.5261904083
  C         5.3676596281       19.9387086377        2.9933587197
  C         4.7662919575       22.8935541528        2.7519046613
  C         0.0080782402        1.4495933463        4.2092649798
  C         0.1490385458       17.5617756370        1.9140495495
  C         2.8160770535       22.2565053948        3.0011614240
  C         1.8872440457       19.9806995903        2.3704376261
  N         3.5928089076        1.0576359254        2.7926215380
  N         1.6910451709        0.0543390974        3.0017717264
  N         2.0773193457       15.7304099972        3.0367261657
  N         4.1652432890       21.4321841730        3.8672339903
  N         5.3012998603       24.4139497892        2.8631536989
  N         2.9364787819       23.2118155347        4.3153992302
  N         5.2151351566       14.8907343852        3.3366385840
  N         5.7288019078        1.1322404730        3.3561537865
  N         0.3970456607       18.8704346043        3.2145187899
  N         5.0577424678       19.0363122365        2.1338950397
  N         5.9449726526       21.5581105743        3.1368883830
  N         0.0447407243       14.6590977942        1.9349580214
  N         1.1515866656       17.7242801519        3.7614846741
  N         6.3843246746       17.3788881842        2.2675179849
  N         1.1148313450       21.4389362145        2.7464571589
  N         2.1717414464       19.5784805041        3.9130307645
  C         9.4392739825       13.7929636630        3.1082754890
  C         7.6583188024       15.7677304685        2.0834340241
  C        11.1258061129       20.1999264155        1.6730440804
  C        10.8732455672       24.4076057685        3.5348889253
  C        13.5803891569       16.3482997299        3.1922660563
  C        12.6524658507       13.9940105482        2.3508616473
  C        12.5273660174       19.9495598335        2.6454746977
  C        11.8689292058       22.6300606600        2.8366969100
  C         7.4685442570        1.5900729190        2.4453063019
  C         7.4281417109       18.0294220451        3.6151018275
  C        10.3116364409       21.8885150637        2.7810845072
  C         9.2030632348       19.8681016944        2.9327675461
  N        10.6074814595        0.7744258986        3.1739501545
  N         8.4589561845        0.2983299846        2.5241648773
  N         9.2401523621       15.3405402710        2.9700674459
  N        11.0812206273       20.8935026138        4.5420302258
  N        11.9836616743       24.2669070943        3.5576400786
  N         9.6968484826       24.1454159361        1.7904079758
  N        12.2942229431       15.3245152718        2.7794884447
  N        12.8793863369        0.6137283600        3.0724110356
  N         7.2376140097       19.7502372062        3.3075953712
  N        12.3417292635       18.7037585959        3.0519159663
  N        12.9682990658       21.3640974191        2.5702383304
  N         7.3312560921       14.3729202182        2.5886392518
  N         8.5547942635       17.0803776205        3.4215139041
  N        13.4259223547       17.2434477766        2.3860591738
  N         8.6720271160       20.9366814002        3.1048797532
  N         9.5430101239       18.8903670106        2.5604244410
  C        16.9480206646        2.0934403196        2.5424178754
  C        15.2953431290        3.9259359472        2.8954749443
  C        17.9068902800        8.0841736442        2.0850622113
  C        18.7256958215       12.0475867259        2.5825692383
  C        21.4888965641        3.4640540546        3.4735856789
  C        19.6497188366        1.4943673519        3.1001801551
  C        19.7142185495        7.5882031519        2.7110038084
  C        18.0572851592        9.4381978906        2.4818407643
  C        14.9359190481       14.1883119732        2.9319071544
  C        15.1464286416        5.0894295423        1.9158388807
  C        17.0225101524       10.4553793638        3.3624181728
  C        16.5304050945        7.4975020308        2.7252440040
  N        18.2656763942       13.4577078305        2.8879836889
  N        16.1781016561       12.3331318871        2.7914838702
  N        16.6202640480        3.3926743444        2.2892082650
  N        17.9701900102        8.1773611453        4.0419920523
  N        19.1786248237       10.7863421594        3.4646303780
  N        17.3717280317       12.0714402484        3.1306281444
  N        19.5040082570        2.7527365054        2.8542575922
  N        20.4985870228       12.8109719295        3.2978812012
  N        14.4866553617        6.6359908872        2.7885383038
  N        19.2165716809        6.6392324531        2.9234854712
  N        20.3094114870        8.9789102551        2.9106540890
  N        14.6050744968        3.0906274146        1.9337947105
  N        15.9108664202        5.1285438901        3.3276172821
  N        20.7489948210        4.9040937214        3.9591008201
  N        15.9116640594        9.2878123563        2.9280138088
  N        16.6606601255        6.4353283838        4.1006104341
  C        23.7226950022        1.5097286710        2.8386527713
  C        22.3920289879        3.7361615308        2.0653581105
  C        25.8220742792        8.3080629286        2.9156503263
  C        24.8168557797       11.7324529969        1.7674293950
  C        27.5108273977        4.3952108512        2.4554236928
  C        27.0024715920        1.7088089786        2.8674514489
  C        26.8246572634        7.3090381636        2.6548377215
  C        26.3081572935       10.3484091906        3.5367410525
  C        21.4517537290       13.9662792604        3.7507153244
  C        21.8664228135        5.7865131197        2.8999000945
  C        24.3828908559       10.5184155376        2.7067237850
  C        23.4024747263        7.8260292038        2.2385399448
  N        25.4229481448       12.9221056183        2.9754752404
  N        23.3054450420       13.6364719255        3.4212001173
  N        23.8993434840        2.9998377681        3.0150403973
  N        25.1056293444        9.3190527777        3.1885151830
  N        26.0894857659       11.8288771165        2.8705474891
  N        24.2892744467       11.5620424424        3.9103264471
  N        26.8828860084        3.3008490031        3.3256123836
  N        27.7536090333       12.5603620606        2.8103452836
  N        21.6585998128        7.3015979957        3.4341530273
  N        26.7021937289        5.9953377993        2.8341091436
  N        27.2488183855        8.7904638454        2.9077818439
  N        21.9012260027        1.9249639617        3.7436482925
  N        22.8153548638        4.9602817124        2.5646337754
  N        27.9547630609        5.8660467966        3.2723264361
  N        22.9001596801        9.0726880212        2.4448553452
  N        23.7853845374        7.2017365056        4.1198358179
  C        16.0309434348       13.6854156464        2.5922494217
  C        15.1738390181       16.4177538114        2.6093197850
  C        17.8928342904       20.9940917556        1.7551500319
  C        17.5809273166       23.9413777477        2.8677953595
  C        21.3336151911       15.3542201512        3.5961633408
  C        19.9543045542       13.7330201506        2.9178605426
  C        20.0912069304       20.7239682265        1.6745291637
  C        18.3924792559       22.2399940233        2.6760027613
  C        14.6119094706        2.1988563083        3.3139744933
  C        14.1359448740       18.5026808326        2.9080318804
  C        17.1655893193       22.5286879822        3.1547939710
  C        15.9700905483       20.6712909883        3.0362776857
  N        18.0675489085        0.3364600919        2.8720421869
  N        16.1391190016        1.6703954125        4.2217173824
  N        16.4587253308       15.1771977681        2.9995191068
  N        17.9152111258       21.0082515410        4.2776895347
  N        18.7142989652       23.6435835648        1.5769999097
  N        17.0644989118       23.5585591130        4.2767288308
  N        19.5272250674       14.9303308745        3.3554503240
  N        20.1989025102        0.6249808058        2.6994957586
  N        14.3477894568       19.6426661346        2.7828015700
  N        19.4407175848       20.3139548716        3.4832557789
  N        20.4258127898       21.8493089107        2.9742466195
  N        14.5537793746       15.3032818663        3.5604239368
  N        15.5176855514       17.9248879946        2.6979920801
  N        20.5719925774       16.7654682688        1.6742461367
  N        15.5023785382       22.1839511131        2.9892170217
  N        16.1304533453       19.5417400726        3.4416536025
  C        23.8730070647       14.4097929564        2.5778156901
  C        22.5228957030       16.2312097377        3.3155802485
  C        25.3670349268       20.5970896247        1.8077923174
  C        25.7705267550       23.5947330985        2.2354522542
  C        27.9313233179       16.2652259166        3.3132898782
  C        27.5123355669       13.7346784373        3.2553028514
  C        27.1847721885       20.3245409467        2.6105046609
  C        25.9512611356       22.0039300605        3.3863339637
  C        21.8911454268        1.2117271766        1.7832051000
  C        21.4472451910       17.7857447880        2.6573519505
  C        24.6274799148       22.0943249505        2.5239976195
  C        23.2622514366       20.5694028633        2.9993418688
  N        25.2062047794        1.1682787487        2.7682346363
  N        22.9750790189        0.5516909191        2.5473147320
  N        23.5928017683       15.8221743507        2.8222439271
  N        25.4375832278       20.6395165611        4.0976821513
  N        26.5522496271       23.0159411601        3.8670878915
  N        24.2659520618       23.8103251128        3.2547814879
  N        26.6483564031       15.1578265468        3.4462950925
  N        27.0643786047        0.6246073930        3.1110129507
  N        21.6376784353       19.1756028310        2.7917174126
  N        26.8430752894       19.3698339776        3.6025614613
  N        27.8319138559       21.7474928354        2.6314614645
  N        22.1768938645       14.9121744461        1.5261052315
  N        22.4042333825       17.4469099240        4.3000862679
  N        27.5173871975       17.8822341337        2.8870367752
  N        22.5752881402       21.6860401634        3.1758235558
  N        23.6218666710       19.4399763731        2.6585378822
     224
 i =       22, E =     -1953.9553579473
  C         1.5459978172        1.5339432186        3.3744059551
  C         0.3773973740        3.3350842480        3.0849927512
  C         3.8640833141        8.2906405983        2.1674512783
  C         4.2833398696       11.5320335806        1.2351839545
  C         6.4804975193        4.3418149255        3.1850064434
  C         5.4201078549        2.0013976738        2.3099631058
  C         5.7929002563        8.2635003394        2.0116406670
  C         4.8766051556        9.8132600171        2.0509263834
  C         0.6484576926       14.3727852808        3.8167071101
  C         0.8489171901        5.6487478755        1.5677325244
  C         3.2136662620       10.0429423434        3.5584559379
  C         1.9448827793        7.8817822105        3.1424775663
  N         3.8458933868       12.9332434711        2.9758397552
  N         2.1443171209       13.6916660182        3.5048980772
  N         2.3414849000        2.8522179272        2.9084528737
  N         4.2163503745        9.0826227347        3.7825103836
  N         5.1440841261       11.2286979275        3.1747664654
  N         2.9871890495       11.3314317337        4.0239534738
  N         5.3430372410        3.5394683240        2.8167393788
  N         5.8959356012       12.3655663638        2.8164086141
  N         0.1610466405        7.1456220817        2.2935958780
  N         5.3033421842        7.2378424699        3.2952245948
  N         6.4960958168        9.0244775590        3.5843415781
  N        -0.1094659298        2.0864043917        2.3297772287
  N         1.0604285005        4.4616166318        3.9876201086
  N         6.5107166693        5.3115969376        3.9933779145
  N         1.9455551647        9.3863083921        3.0139416265
  N         2.3558988915        6.8138708334        2.5882807854
  C         8.7840593081        1.3332247013        3.2124179203
  C         7.3337384404        3.4419139803        2.7732962456
  C        11.1246255760        8.5403797255        2.1091171843
  C        11.3689261283       11.6098521101        4.4454324060
  C        13.3398653342        4.0350163234        3.2433806208
  C        12.7459273455        1.7645380653        2.4615063703
  C        12.8903405873        7.9963891779        2.3275557139
  C        12.0004036972        9.8599239498        3.6935998713
  C         8.1541944978       13.3746915106        3.2999626521
  C         7.2379355929        5.2392595986        1.3485506128
  C        10.5570808931       10.0408246910        2.1218706011
  C         8.9787041428        8.3246144422        1.8599576642
  N        11.1416451316       13.0083699888        3.4185712111
  N         9.6960884208       11.7660591855        3.0548463840
  N         9.2850160278        2.6998539060        3.2610464472
  N        11.0378041020        8.4935478564        3.9166586511
  N        12.2246105530       10.9270006096        2.8715131089
  N        10.2191291911       11.2916945773        1.1063825615
  N        12.3217060054        2.9165037012        3.2409543170
  N        13.2420737954       13.1336371683        3.2665238384
  N         7.4627728911        6.8857600956        3.3762565629
  N        12.3194185105        7.0355252467        3.2444583379
  N        13.4253731006        9.5745106670        2.5871034261
  N         6.6268013024        2.2753501736        4.7770442267
  N         8.3199446649        5.1928864815        3.5178558972
  N        13.8319612162        5.1491722216        4.3537276201
  N         8.9156378646        9.6472473874        3.0238839861
  N         9.4139566265        7.9360030177        3.5666257692
  C         2.8538906697       14.4431968853        2.4850012183
  C         0.5690533833       16.1130741538        2.5488835703
  C         3.7125593017       20.4262264218        2.7001307569
  C         3.9971570889       24.0143215579        2.0808957519
  C         6.6727177594       15.8432460195        3.8835682514
  C         5.9774296070       13.8164571332        2.5325393477
  C         5.3887289638       19.9131989982        3.0263567167
  C         4.7775036207       22.8961222668        2.7512968165
  C        -0.0109922043        1.4656338922        4.3040868524
  C         0.1469252078       17.5898514894        1.8565915302
  C         2.8072559340       22.2567783014        3.0392112121
  C         1.8825662885       19.9471214570        2.3350780632
  N         3.5769033728        1.0909664203        2.7839420106
  N         1.6793928474        0.0564175369        3.0139436017
  N         2.0770422117       15.7379295034        3.0588412989
  N         4.1757607873       21.4374732172        3.8899557412
  N         5.2589864061       24.4309956920        2.8767879543
  N         2.8935638904       23.1935549997        4.3695915143
  N         5.2234575321       14.8951951390        3.3662592606
  N         5.7673672520        1.1058488004        3.4187666427
  N         0.3945328723       18.8582024466        3.2722949255
  N         5.0409645946       19.0526608674        1.9755324251
  N         5.9424460592       21.5573148832        3.1354359187
  N         0.0923968589       14.6613207123        1.9024622066
  N         1.1356216846       17.7140322542        3.8038503812
  N         6.3671806888       17.3544516643        2.1792313988
  N         1.1063385330       21.4351672320        2.7245333013
  N         2.1968913158       19.6152676887        4.0518724499
  C         9.4748494842       13.8044753785        3.1290520689
  C         7.6706377603       15.7779593713        2.0654041402
  C        11.1564131401       20.2272114625        1.6314063282
  C        10.8819984355       24.4176672960        3.5947068567
  C        13.5439824678       16.3555892736        3.2888130646
  C        12.6554713957       14.0283997093        2.3071296585
  C        12.5710632066       19.9440063107        2.6098490133
  C        11.9027898004       22.6160407829        2.8010020630
  C         7.5045395300        1.5587239395        2.4240321887
  C         7.4237296865       18.0653344726        3.6793423493
  C        10.3014276470       21.8752810503        2.7442248517
  C         9.1962801196       19.8598182094        2.9764516596
  N        10.6003776327        0.7855531690        3.1892319827
  N         8.4752326120        0.2363895654        2.4605950889
  N         9.2206538918       15.3705431817        2.9605885054
  N        11.0789979073       20.9214212915        4.6171283282
  N        11.9864614052       24.2590759995        3.5750385888
  N         9.6927129225       24.1761845587        1.7511747101
  N        12.2852322955       15.3466951984        2.7359819535
  N        12.8661486994        0.6279374316        3.1071701542
  N         7.2531366330       19.7570169557        3.3269104139
  N        12.3551001100       18.7319816436        3.0396596015
  N        12.9931287318       21.3602073850        2.5668806176
  N         7.3236632356       14.4238897903        2.5535551002
  N         8.5381560033       17.0618989413        3.4613195622
  N        13.4252356669       17.2176940473        2.2988259544
  N         8.6840070009       20.9197047033        3.1224168133
  N         9.5781815601       18.9024276945        2.4374981393
  C        16.9634560970        2.0710688802        2.5061780097
  C        15.3094039397        3.9181231294        2.8609987604
  C        17.9189193223        8.0791802978        2.0928260713
  C        18.7624573264       12.0505141769        2.5955827467
  C        21.5119356313        3.4372102734        3.5065825413
  C        19.6155634362        1.5011044509        3.1153529590
  C        19.7106165452        7.6064718567        2.6984961385
  C        18.0088667154        9.4799690078        2.4940498328
  C        14.9348351311       14.2143705558        2.9450689135
  C        15.2201852425        5.0775540287        1.8999493210
  C        16.9881528938       10.4914115020        3.3576452490
  C        16.5117488843        7.4730756023        2.6970299556
  N        18.3002709870       13.4437046220        2.9044399303
  N        16.1672169113       12.3705495195        2.7292817247
  N        16.6096543195        3.4094201680        2.2210533888
  N        17.9716270312        8.1494682441        4.0194694653
  N        19.2049746725       10.8163469911        3.4950648699
  N        17.3508458886       12.1028412624        3.1183941156
  N        19.4925101806        2.7359269326        2.8527100741
  N        20.5236891751       12.8211395676        3.3575910780
  N        14.4346300133        6.5996952760        2.7951501524
  N        19.1998054133        6.6011176001        2.9219394898
  N        20.2805285079        9.0124997787        2.9045703830
  N        14.5938752095        3.1069911396        1.8848251361
  N        15.9274088320        5.1145552539        3.3513738463
  N        20.7703822462        4.8633005918        3.9145863712
  N        15.9105683725        9.2918309390        2.9863112347
  N        16.6540280495        6.4233971584        4.2576099259
  C        23.7429943282        1.5178784184        2.8674041863
  C        22.3647346219        3.7268176098        1.9867690896
  C        25.8084007915        8.2643538505        2.8812317312
  C        24.8089315224       11.7197713664        1.6689626235
  C        27.5066373262        4.3937587854        2.4180326895
  C        27.0115388381        1.7227260202        2.8650057480
  C        26.7917893955        7.3532893431        2.5784196563
  C        26.3173832543       10.3414891543        3.6025894098
  C        21.4204318134       13.9530441246        3.8657527648
  C        21.8805932221        5.8464256216        2.9781870751
  C        24.3952302766       10.5561281286        2.6763175889
  C        23.4191099410        7.8294258635        2.1926837237
  N        25.4028922772       12.9209174237        2.9686659496
  N        23.2911154347       13.6581553467        3.5174441973
  N        23.8730771322        3.0123267404        3.0501134217
  N        25.0979929946        9.2995656587        3.1800356641
  N        26.1038804386       11.8258198991        2.8824699436
  N        24.3225327289       11.5679202603        3.8905780346
  N        26.9206621515        3.3344627140        3.3211909869
  N        27.7318224760       12.5507664137        2.8155801610
  N        21.6603920546        7.3290873586        3.4391469519
  N        26.6935292018        5.9982243487        2.8294439276
  N        27.2677048756        8.8213879314        2.8889514343
  N        21.9117600901        1.8632241713        3.7350554774
  N        22.7863446114        4.9100848587        2.5535403415
  N        27.9723681687        5.8418869215        3.3058313631
  N        22.9093096624        9.1000438441        2.3174273150
  N        23.7678789816        7.2150763016        4.1888907246
  C        16.0529886789       13.6888273209        2.4872241910
  C        15.2013656586       16.4532073952        2.5398709480
  C        17.8849199532       20.9842553906        1.7683928095
  C        17.5270257548       23.9490865477        2.8471132620
  C        21.3334880790       15.3225615143        3.6704375824
  C        19.9478339649       13.7376326597        2.9352773828
  C        20.1245720904       20.6999718102        1.6021440281
  C        18.3543498046       22.2257988495        2.6242459191
  C        14.6181152597        2.1939869847        3.2846052895
  C        14.1119051712       18.5128090573        2.9105252603
  C        17.1381050720       22.5494039396        3.1888550707
  C        15.9549517133       20.6538986258        3.0758562446
  N        18.0473116745        0.3390302518        2.8641828390
  N        16.1365353942        1.6618696610        4.4217173824
  N        16.4622856071       15.1995066544        2.9915366417
  N        17.8557916922       20.9673158946        4.2814006344
  N        18.6612573391       23.6003450104        1.6034420493
  N        17.0539098572       23.5541411748        4.3077148194
  N        19.5258725114       14.9345032649        3.3670809746
  N        20.1779867093        0.6458959380        2.6080789642
  N        14.3339055451       19.6479871622        2.7547950016
  N        19.4397855294       20.3208190757        3.5573449339
  N        20.4205180738       21.8278405710        2.9438165427
  N        14.5486844347       15.3421482450        3.6024430766
  N        15.5244304660       17.9359290882        2.6954245966
  N        20.5760044435       16.7088258264        1.6395356773
  N        15.4643299323       22.1954324056        3.0175956003
  N        16.1401068434       19.5113322250        3.4735687847
  C        23.9006994561       14.3846531784        2.5347565257
  C        22.5219274888       16.1951551498        3.3852887769
  C        25.3736494721       20.6068318663        1.7980163346
  C        25.7893289115       23.5688580044        2.2006939909
  C        27.9783238397       16.2688423120        3.3470861184
  C        27.5192968528       13.7312069896        3.3221378007
  C        27.1522257541       20.3328111351        2.5833501111
  C        25.9651778409       22.0104928649        3.4485266929
  C        21.9039833831        1.1748876541        1.6327323933
  C        21.4491417306       17.7558816892        2.6495984401
  C        24.6644173598       22.0416066148        2.4631729988
  C        23.2481760849       20.5403909769        3.0377217975
  N        25.2157473110        1.1957162518        2.6988152489
  N        22.9490413136        0.5337901549        2.4853610793
  N        23.5848164500       15.8119259917        2.7787481857
  N        25.4847615733       20.6080571506        4.1275163037
  N        26.5689232222       23.0188253044        3.9350876992
  N        24.2670670536       23.7616754799        3.2588460200
  N        26.7143620551       15.1393850018        3.4727951755
  N        27.0922222934        0.6260030191        3.1830003342
  N        21.6424700899       19.1433406582        2.7704222403
  N        26.8032982283       19.2776365684        3.6450845497
  N        27.8594106777       21.7744712041        2.5904039501
  N        22.1507611268       14.9270133182        1.3866308705
  N        22.4125236052       17.4390596789        4.3517441809
  N        27.5343735170       17.8842899286        2.8989200741
  N        22.5753893930       21.6444798792        3.2105005658
  N        23.6294973258       19.4121594586        2.6559667912
     224
 i =       23, E =     -1957.7174261560
  C         1.5174855472        1.5488342867        3.3747704249
  C         0.3279847902        3.3475317056        3.1045798475
  C         3.8614786434        8.3133231014        2.0468138681
  C         4.3639749530       11.5376068429        1.2309375768
  C         6.4702220391        4.3556202860        3.2259676542
  C         5.4183378628        1.9451728877        2.2438987143
  C         5.7597754213        8.2457177657        2.0005455119
  C         4.8448273064        9.7926081615        1.9537799642
  C         0.6534398144       14.3823512716        3.8375012610
  C         0.8829079606        5.6601421268        1.5529464299
  C         3.1323036633       10.0732407200        3.5984263100
  C         1.9445709362        7.9013507290        3.1692866951
  N         3.8380666199       12.9426158884        2.9869638689
  N         2.1653143166       13.6943582921        3.5363065821
  N         2.3117470779        2.8660667914        2.9043448793
  N         4.1541580203        9.1077903159        3.8696361046
  N         5.1869492061       11.2227725904        3.1905190562
  N         2.9936960527       11.3777525419        4.0432776935
  N         5.3915793770        3.4916535585        2.8312309188
  N         5.9218712016       12.3760951163        2.7935795144
  N         0.1729925570        7.1637236296        2.2014261315
  N         5.2404115528        7.1735420120        3.3417635449
  N         6.4839766647        9.0204602644        3.6147480746
  N        -0.1254041911        2.0659571536        2.3239231726
  N         1.0372652814        4.4315600903        3.9419004436
  N         6.5232873632        5.3100531803        4.0741363979
  N         1.8829221954        9.4229144573        3.0389411782
  N         2.3653542180        6.7878239251        2.5139483637
  C         8.7666751488        1.3164545757        3.2414262675
  C         7.3255546635        3.4462452440        2.7254516999
  C        11.0993823776        8.5450190839        2.1412188917
  C        11.3828144880       11.6076545593        4.5527257950
  C        13.2981034330        4.0714200404        3.2538405954
  C        12.7357110514        1.7918587284        2.4283133418
  C        12.8695764730        7.9860440848        2.2223722924
  C        11.9846919581        9.8577160701        3.7173342834
  C         8.1796883689       13.3902795824        3.2971550137
  C         7.2171504527        5.1983461907        1.1837211099
  C        10.5452599197       10.0449638648        2.0829434621
  C         8.9922762202        8.3104730027        1.7852472560
  N        11.1477374972       13.0127383845        3.4750589332
  N         9.7037109357       11.7403380036        3.0872519911
  N         9.2728367863        2.6786827302        3.2752676918
  N        11.0215634102        8.4732394036        3.8763744505
  N        12.2311652125       10.9261210967        2.8476136023
  N        10.1935252885       11.2924539257        1.1510551129
  N        12.3199552562        2.9163030092        3.3114379045
  N        13.2526602299       13.1436204568        3.2322791545
  N         7.4447413765        6.8694175643        3.4052818389
  N        12.2508746148        7.0285476829        3.2795712704
  N        13.4151626348        9.5884347906        2.5515528099
  N         6.6173764655        2.3021624032        4.9325870277
  N         8.3111785072        5.1992803240        3.5636227664
  N        13.8206483267        5.1724421500        4.3539589440
  N         8.9367004880        9.6425259390        3.0459164704
  N         9.4146024543        7.9280765432        3.6182581260
  C         2.9089396453       14.4442809377        2.4722038152
  C         0.5937444171       16.0854639661        2.5092515869
  C         3.7241582658       20.3850734232        2.7092774306
  C         3.9984186402       24.0513265946        2.0031327773
  C         6.6530595463       15.8449714659        3.9197196516
  C         5.9889040012       13.8193851770        2.5426135507
  C         5.4192264016       19.8978859469        3.0420975187
  C         4.7869432682       22.9113012296        2.7493008096
  C        -0.0474183085        1.4698496480        4.3794290050
  C         0.1562174340       17.6276638037        1.7964301479
  C         2.8303079171       22.2538443302        3.0891878435
  C         1.8892462660       19.9313535412        2.3122238798
  N         3.5507489427        1.1260382107        2.7782235898
  N         1.6686523786        0.0812519787        3.0427360437
  N         2.0860702046       15.7234733589        3.0866786544
  N         4.2031582932       21.4286683285        3.9026990884
  N         5.2354528666       24.4645863482        2.8970355582
  N         2.8945131889       23.1741938073        4.3968740266
  N         5.2369639941       14.9061323000        3.3891274004
  N         5.8078616641        1.0963920363        3.4677812312
  N         0.4006709979       18.8624898516        3.3380303240
  N         5.0440032370       19.0645588743        1.8500169601
  N         5.9340170623       21.5642807135        3.1330116644
  N         0.1254357633       14.6687284586        1.8887206331
  N         1.1222919652       17.6937936611        3.8454234753
  N         6.3550623313       17.3166488933        2.0663991420
  N         1.1166900952       21.4509159074        2.7006720480
  N         2.2115485075       19.6270138940        4.1767861346
  C         9.4916355808       13.8070512760        3.1474827426
  C         7.6950021554       15.7729213167        2.0528370147
  C        11.1510418323       20.2620212833        1.6125146163
  C        10.9109180298       24.4159818529        3.6522792417
  C        13.5018480585       16.3383286915        3.3731276919
  C        12.6539211286       14.0488119740        2.2612737574
  C        12.5766979242       19.9284749612        2.5806819836
  C        11.9213762688       22.6001817564        2.7646261365
  C         7.5279167674        1.5485086106        2.3992692139
  C         7.4236918006       18.0838867565        3.7493043526
  C        10.2750017547       21.8642425939        2.7025914867
  C         9.1795642280       19.8576264776        3.0130162318
  N        10.5971957376        0.7893205760        3.2017641880
  N         8.4749211075        0.1791033668        2.4118938673
  N         9.2175356243       15.3819210672        2.9400781933
  N        11.0542713069       20.9485824149        4.6170238253
  N        12.0211055414       24.2555276878        3.5800413491
  N         9.7012670909       24.2077986755        1.7243566666
  N        12.2700894758       15.3491127149        2.6931260217
  N        12.8364741924        0.6352828485        3.1426217781
  N         7.2764588902       19.7510534127        3.3427966592
  N        12.3252575879       18.7543788707        3.0296758820
  N        12.9973912814       21.3419208481        2.5626000495
  N         7.3251345721       14.4560828367        2.5176948092
  N         8.5296908950       17.0377002482        3.5025282799
  N        13.4279301296       17.1610506145        2.2276342665
  N         8.6762445463       20.9155819299        3.1419945507
  N         9.5914925294       18.9167163990        2.3244800156
  C        16.9745257956        2.0508808774        2.4705010664
  C        15.3401555880        3.9047533058        2.8289062658
  C        17.9444440170        8.0734001498        2.1137677711
  C        18.7958804183       12.0514513908        2.6128834330
  C        21.5320871144        3.4263246144        3.5349119371
  C        19.5949053872        1.5328089456        3.1275848956
  C        19.7259940549        7.5868936204        2.6932664458
  C        17.9782218538        9.4902547485        2.5105832955
  C        14.9196452603       14.2032341366        2.9598387791
  C        15.2809441135        5.0756048903        1.9087373570
  C        16.9585626540       10.5246622295        3.3431178959
  C        16.5161788822        7.4610460923        2.6664346754
  N        18.3122867966       13.4387225023        2.9294736160
  N        16.1316033274       12.3544317690        2.6648179635
  N        16.6242766210        3.4163244956        2.1635324062
  N        17.9741333746        8.1275125886        3.9830112183
  N        19.2198152685       10.8156558724        3.5122641761
  N        17.3352425479       12.1209381045        3.1114235833
  N        19.4802089206        2.7438559003        2.8504230071
  N        20.5500349613       12.8210758928        3.4189243341
  N        14.3880042478        6.5779385110        2.8079356270
  N        19.1952302148        6.5472772368        2.9049632751
  N        20.2652890600        9.0032283605        2.8947593789
  N        14.5960986983        3.1244281525        1.8419148167
  N        15.9264051859        5.0981734751        3.3731951121
  N        20.7777819999        4.8356879547        3.8585292511
  N        15.9115176346        9.3023914991        3.0544638872
  N        16.6618026844        6.4078195561        4.4247765662
  C        23.7620594693        1.5215594474        2.8991235082
  C        22.3575273256        3.7195606716        1.9111527790
  C        25.8084484019        8.1943780478        2.8470654163
  C        24.7990286567       11.7186993988        1.5856478335
  C        27.4679278001        4.4046160104        2.3807002734
  C        27.0274507513        1.7260619546        2.8631988264
  C        26.7596054853        7.3756183461        2.4986017904
  C        26.3040098680       10.3207716957        3.6492113112
  C        21.4101194356       13.9138560844        3.9662749933
  C        21.9014817499        5.8651526210        3.0568862917
  C        24.3811669409       10.5536529417        2.6404091929
  C        23.4226775014        7.8140748507        2.1423843967
  N        25.3835432665       12.9472896756        2.9589608666
  N        23.2985716476       13.6343315540        3.6016015240
  N        23.8613880050        3.0126541487        3.0961259816
  N        25.0764435615        9.2553073841        3.1678171841
  N        26.1153229575       11.8192130262        2.8963616586
  N        24.3751715016       11.5456193218        3.8613930962
  N        26.9315631289        3.3508679622        3.2983297091
  N        27.7190567308       12.5378301731        2.8235422163
  N        21.6742365141        7.3003668380        3.4255966820
  N        26.6951275867        5.9705490374        2.8323790127
  N        27.2645352431        8.8249784069        2.8696620388
  N        21.9236264373        1.8363306569        3.7179294293
  N        22.7830026553        4.8676458131        2.5361829897
  N        27.9699571305        5.8319085516        3.3295452639
  N        22.8769343724        9.1030340984        2.1919067039
  N        23.7495472561        7.2374219723        4.2312224098
  C        16.0403018712       13.6681610801        2.3737172082
  C        15.2150393247       16.4642914860        2.4679830528
  C        17.9026916246       20.9920438000        1.8002466265
  C        17.5322738609       23.9702199363        2.8337276711
  C        21.3776722113       15.2999156831        3.7365811156
  C        19.9409513084       13.7328696649        2.9547329837
  C        20.1427085025       20.7465883930        1.5451959992
  C        18.3579991474       22.2777753414        2.5717622625
  C        14.6129329104        2.1875383393        3.2493594383
  C        14.0871389367       18.4998327676        2.9168099033
  C        17.1622424223       22.5520889368        3.2220276395
  C        15.9310013271       20.6182246105        3.1151276936
  N        18.0357773786        0.3654045013        2.8604293874
  N        16.1312719464        1.6608580176        4.6217173824
  N        16.4600721580       15.1953675707        2.9776785458
  N        17.8631216262       20.9484080939        4.2716532500
  N        18.6958158672       23.6252010866        1.6445532940
  N        17.1149363555       23.5325125170        4.3196402149
  N        19.5665998551       14.9364562606        3.3791163371
  N        20.1623814208        0.6843442229        2.5195236701
  N        14.2900260011       19.6436914421        2.7267382552
  N        19.4573896670       20.3370781064        3.6280701659
  N        20.4487318050       21.8740012305        2.9091840997
  N        14.5292364715       15.3446391094        3.6311635553
  N        15.5278776122       17.9242394935        2.7010324695
  N        20.6148426142       16.6621742190        1.6023506733
  N        15.4840632276       22.1817120318        3.0499119105
  N        16.1725480491       19.5140295438        3.5045697767
  C        23.9109569469       14.3801103672        2.5092336300
  C        22.5000312560       16.2125057458        3.4510373685
  C        25.3780816610       20.6389325203        1.8049678268
  C        25.7994846589       23.5736769708        2.1951887302
  C        28.0091407267       16.2850113444        3.3744641761
  C        27.5370426262       13.7327470231        3.3910639923
  C        27.1276995438       20.3688682666        2.5546590849
  C        25.9632285864       22.0249971714        3.5042985694
  C        21.9116560914        1.1799055538        1.4883507519
  C        21.4469736463       17.7976274800        2.6504863894
  C        24.6958190679       22.0361769741        2.3954964110
  C        23.2415585275       20.5647572448        3.0732150988
  N        25.2342438587        1.2324442478        2.6320692890
  N        22.9115576646        0.5396967593        2.4282942417
  N        23.5426142345       15.8271727748        2.7298691096
  N        25.5040502691       20.6072349508        4.1552049631
  N        26.5684845698       23.0308775659        3.9879646742
  N        24.2695980919       23.7550543932        3.2504403888
  N        26.7629568022       15.1234603738        3.4996429329
  N        27.1075403392        0.6036145007        3.2661085978
  N        21.6377876040       19.1968240513        2.7515762523
  N        26.7652336796       19.2156220971        3.6803809242
  N        27.8735452491       21.8218972363        2.5679357345
  N        22.1442449959       14.9229005485        1.2699104211
  N        22.4075132515       17.4972422277        4.4025470285
  N        27.5529438788       17.9081060288        2.9104006977
  N        22.5731549525       21.6556129680        3.2443215936
  N        23.6291174279       19.4139147254        2.6735349955
     224
 i =       24, E =     -1961.3043605025
  C         1.5232139834        1.5378849139        3.3655506245
  C         0.3443153143        3.3465671681        3.1279153213
  C         3.8807806295        8.3382713126        1.9138395560
  C         4.3888685935       11.5275758153        1.2675755732
  C         6.4533797257        4.3523519537        3.2702900634
  C         5.4233501079        1.8999691922        2.1750679683
  C         5.7381233353        8.2626060003        1.9982565723
  C         4.8213700555        9.7968167752        1.8497207485
  C         0.6497614885       14.4112755783        3.8479396891
  C         0.9566956439        5.6439674916        1.5400015365
  C         3.0564626371       10.0867263692        3.6415832593
  C         1.9455256467        7.9063329890        3.1854955330
  N         3.7919816696       12.9347589751        2.9976275466
  N         2.1705914404       13.6972370164        3.5704946780
  N         2.3458824347        2.8548265821        2.9001940002
  N         4.1103878572        9.1377338775        3.9870952154
  N         5.1816079489       11.2301240023        3.2085290574
  N         2.9381596593       11.4228782310        4.0744319001
  N         5.4062399865        3.4642341203        2.8541654911
  N         5.9097281944       12.3486834386        2.7775734886
  N         0.1909070481        7.1550232759        2.1141402096
  N         5.2033682695        7.1225236089        3.3721798082
  N         6.4868344926        9.0530914717        3.6505778243
  N        -0.0895374488        2.0523202213        2.3157400835
  N         1.0587207842        4.3876157057        3.8728755088
  N         6.5637033867        5.2952440596        4.1368667099
  N         1.8187796979        9.4424323639        3.0671310537
  N         2.3914171438        6.7759749938        2.4450741161
  C         8.7506184967        1.3122184166        3.2545084799
  C         7.2935879228        3.4417856376        2.6561643022
  C        11.0786230622        8.5331023521        2.1875290311
  C        11.3832092708       11.6113646018        4.6625087937
  C        13.2454454790        4.0977703101        3.2669724881
  C        12.7210449034        1.8097833258        2.4012355042
  C        12.8631328742        7.9555517346        2.1167210269
  C        11.9657437757        9.8569543521        3.7357410579
  C         8.1688708378       13.3723475110        3.2872256579
  C         7.1921562190        5.1870971708        1.0436473291
  C        10.5457614754       10.0128355925        2.0637571626
  C         9.0190416898        8.3026026146        1.7236882219
  N        11.1566786799       13.0272630575        3.5346641690
  N         9.7028014075       11.7247041623        3.1260829633
  N         9.2468444194        2.6616496023        3.2910662631
  N        11.0215267687        8.4327112588        3.8235646910
  N        12.2214468550       10.9364893629        2.8429242091
  N        10.1717704737       11.2643787767        1.2573252636
  N        12.3014063958        2.9068508756        3.4033208079
  N        13.2989296634       13.1635288340        3.1632519855
  N         7.4228243824        6.8817079720        3.4468935585
  N        12.1835479881        7.0213066623        3.3245787528
  N        13.3852320177        9.5790448170        2.5312590600
  N         6.5926602726        2.2986517458        5.0334977889
  N         8.2775460641        5.1979531181        3.6134945297
  N        13.7546257210        5.1878997444        4.3087640852
  N         8.9477188756        9.6397654567        3.0703083465
  N         9.4193540330        7.9138025436        3.6731001710
  C         2.9413959138       14.4472811559        2.4507735667
  C         0.6019189839       16.0459373223        2.4789787487
  C         3.7505885851       20.3268460684        2.7260291849
  C         4.0174308318       24.0647604976        1.9183657819
  C         6.6149310589       15.8365803456        3.9554318377
  C         5.9622913759       13.7918549685        2.5549854138
  C         5.4391843239       19.8652731236        3.0501365468
  C         4.7742087549       22.8957283433        2.7457303757
  C        -0.0498833041        1.4813454425        4.4409206532
  C         0.1635961838       17.6565572824        1.7247717061
  C         2.8189078409       22.2661012155        3.1550424679
  C         1.9362534648       19.9274511821        2.3048556771
  N         3.5640265232        1.1278340892        2.7776992438
  N         1.6837042724        0.0933723955        3.0913572079
  N         2.0882519677       15.7066922252        3.1260919459
  N         4.1903759477       21.4195799107        3.9139936046
  N         5.2146754959       24.4703783306        2.9263373041
  N         2.8955688530       23.1770525369        4.3874898492
  N         5.2372263519       14.8917399227        3.3990253427
  N         5.8325964052        1.0615378613        3.5189525019
  N         0.4607968190       18.8530143636        3.4136101825
  N         5.0514380830       19.0303554798        1.7594618572
  N         5.9071464866       21.5482392914        3.1302597733
  N         0.1162043735       14.6943685468        1.8978717327
  N         1.0997717236       17.6552127942        3.8844380831
  N         6.3524877335       17.2743503076        1.9600288131
  N         1.0903687036       21.4790543483        2.6675746201
  N         2.2411892777       19.6003771013        4.2608869055
  C         9.5011144193       13.8150736228        3.1655592527
  C         7.7038485198       15.7710243378        2.0548020664
  C        11.1621583152       20.2447838380        1.6138710493
  C        10.8999220149       24.4078273567        3.7085507021
  C        13.4705807407       16.3315591124        3.4484092890
  C        12.6679560513       14.0543567450        2.2090196996
  C        12.5926419853       19.9362199053        2.5511099252
  C        11.9255918945       22.5681493273        2.7235067950
  C         7.5310847880        1.5068166819        2.3721272378
  C         7.4280337711       18.1038187475        3.8262163218
  C        10.2797255333       21.8169136675        2.6524045432
  C         9.1880426651       19.8523573116        3.0339512183
  N        10.5878445867        0.7895057730        3.2123601959
  N         8.4738606049        0.1340615096        2.3664379360
  N         9.2067960079       15.3913292268        2.9112296208
  N        11.0422187511       20.9138721526        4.5688175086
  N        12.0056845351       24.2399382705        3.5645768853
  N         9.6865360721       24.2085827888        1.7112308455
  N        12.2905917516       15.3292738311        2.6474767112
  N        12.8008326646        0.6361049287        3.1781905809
  N         7.3198726686       19.7531303969        3.3542754468
  N        12.3288117808       18.7581218455        3.0216315996
  N        13.0062474799       21.3392777819        2.5521222016
  N         7.3109089929       14.4646387238        2.4816459427
  N         8.5280880163       17.0321203019        3.5499958304
  N        13.4383162718       17.1162100622        2.1422806872
  N         8.6838499203       20.9162186595        3.1614469890
  N         9.6133180372       18.9023260845        2.2272805632
  C        16.9723376276        2.0313328343        2.4340790272
  C        15.3797877487        3.9183332680        2.7978358432
  C        17.9578120882        8.1064098450        2.1487506488
  C        18.8288278173       12.0545913312        2.6395880555
  C        21.5583865577        3.4569869564        3.5636669747
  C        19.5838349084        1.5560091367        3.1379218562
  C        19.7541280252        7.6372565084        2.7011574476
  C        17.9551555605        9.5166127014        2.5330532527
  C        14.9227670796       14.2198849134        2.9659797076
  C        15.2957253013        5.0683970356        1.9475573885
  C        16.9144062336       10.5512224463        3.3188380612
  C        16.5382547430        7.4675105170        2.6357836598
  N        18.3177086385       13.4391570151        2.9577573196
  N        16.1136286458       12.3718463267        2.5946772472
  N        16.6360783449        3.4186012693        2.1041569882
  N        17.9763322584        8.1395811818        3.9394215916
  N        19.2407677545       10.8267639743        3.5101612794
  N        17.3303619919       12.1191650531        3.1049276781
  N        19.4991093321        2.7439020697        2.8438314015
  N        20.5572304440       12.8196476994        3.4869237380
  N        14.3715585163        6.5464477649        2.8224297232
  N        19.1988531986        6.5768138981        2.8646648156
  N        20.2805133007        9.0566867403        2.8789470453
  N        14.6079271506        3.1712215561        1.8007128779
  N        15.8879759446        5.1123544584        3.3979191463
  N        20.7753485808        4.8582561419        3.7906188202
  N        15.8923243524        9.3237839800        3.1417118288
  N        16.6788479420        6.4084262018        4.6069527203
  C        23.7729302686        1.5091402483        2.9302676642
  C        22.3651371430        3.7276524905        1.8341621901
  C        25.7829376586        8.1238918060        2.8160627575
  C        24.7624419922       11.7518320708        1.5326206678
  C        27.4788600239        4.4230712285        2.3377930457
  C        27.0543507131        1.7358402723        2.8635891351
  C        26.7255796817        7.4035387994        2.4169431051
  C        26.2856451489       10.3191900340        3.6809383858
  C        21.3858199985       13.8819082644        4.0429570938
  C        21.9222279714        5.9232420856        3.1379765666
  C        24.3795694092       10.5723738049        2.5939995551
  C        23.4412179609        7.8182469625        2.0683512534
  N        25.3669084270       13.0069113048        2.9433334453
  N        23.2938485887       13.6062546064        3.6776940821
  N        23.8583730625        2.9973473287        3.1561474541
  N        25.0542314266        9.2194913521        3.1468059768
  N        26.1017847515       11.8432872331        2.9136374726
  N        24.4167424467       11.5512164723        3.8178205044
  N        26.9900921257        3.3705502833        3.2647484637
  N        27.7011483994       12.5501466008        2.8361214884
  N        21.6870509246        7.3210974204        3.4039384370
  N        26.6793115816        5.9730518869        2.8395210582
  N        27.2533410630        8.8297886227        2.8494622349
  N        21.9335283066        1.8499858787        3.6905733728
  N        22.7734304340        4.8555522324        2.5111133297
  N        27.9820144376        5.8313735732        3.3457797377
  N        22.8668308607        9.1227897379        2.0590146922
  N        23.7188634154        7.2499281355        4.2774782222
  C        16.0480335252       13.6756432792        2.2409483680
  C        15.2644587083       16.4918331231        2.3989070415
  C        17.9003801550       20.9962785857        1.8604216046
  C        17.5471829504       23.9678385999        2.8222920365
  C        21.4473800383       15.2934855505        3.7920732814
  C        19.9212146473       13.7335804055        2.9774630617
  C        20.1511378559       20.7285230672        1.5016143673
  C        18.3851746900       22.2957080319        2.5085279359
  C        14.5807588101        2.2151370323        3.2047302818
  C        14.0754091908       18.5014804719        2.9277447816
  C        17.2038312313       22.5737297751        3.2545197627
  C        15.9011768968       20.6384505633        3.1490173612
  N        18.0158318185        0.3860253107        2.8659243486
  N        16.0897039357        1.7013383027        4.8217173824
  N        16.5039388846       15.2072797627        2.9564246196
  N        17.8792597545       20.9290134725        4.2415557384
  N        18.7369957128       23.6093931003        1.7078498949
  N        17.1660438152       23.5320002933        4.3252771297
  N        19.6316250749       14.9514343438        3.3856740464
  N        20.1511206133        0.7094575139        2.4421056033
  N        14.2604757972       19.6707355424        2.7012593172
  N        19.4423042338       20.3256040908        3.6891181187
  N        20.4788956117       21.8523120288        2.8596548979
  N        14.5333140418       15.3741775447        3.6473546536
  N        15.5441843687       17.9277188927        2.7108404543
  N        20.6228161072       16.6297642463        1.5530367464
  N        15.5093144142       22.2210888968        3.0971195859
  N        16.1787328385       19.5340810647        3.5353516876
  C        23.9102079934       14.3677193545        2.4935683057
  C        22.5129813921       16.1931712753        3.5169228913
  C        25.3756060693       20.6500574025        1.8321488836
  C        25.8260128792       23.5725810254        2.2211249840
  C        27.9946096714       16.3246196724        3.3953296620
  C        27.5517668303       13.7596111749        3.4596911854
  C        27.1309526030       20.3458617684        2.5284269814
  C        25.9500363752       22.0113310910        3.5585166697
  C        21.9011373586        1.2290546744        1.3402831086
  C        21.4256886457       17.8108763622        2.6593841389
  C        24.7200453313       22.0229335897        2.3102518280
  C        23.2477119371       20.5508396502        3.1112580085
  N        25.2667140708        1.2632266587        2.5687849106
  N        22.8405245936        0.5636929750        2.3691386638
  N        23.5543115466       15.8231485842        2.6613280770
  N        25.5028212760       20.5889513935        4.1737367204
  N        26.5790889425       23.0227503579        4.0346354319
  N        24.2960010078       23.7406902796        3.2280007195
  N        26.7659246870       15.1259885168        3.5333921159
  N        27.1449376661        0.6194267242        3.3570956139
  N        21.6351267408       19.2233999382        2.7349862799
  N        26.7237439587       19.1496966099        3.7046872085
  N        27.8426868002       21.7914590787        2.5671487678
  N        22.1534958144       14.9265287155        1.1860830985
  N        22.3707961254       17.5212459282        4.4536047225
  N        27.5451527578       17.9619720180        2.9230030070
  N        22.5696862016       21.6274489480        3.2775850274
  N        23.6347963306       19.3661365016        2.7125277631
     224
 i =       25, E =     -1964.6905473034
  C         1.5162355446        1.5395654880        3.3421171772
  C         0.3427986408        3.3574892347        3.1573911861
  C         3.9106248664        8.3377996825        1.7675362336
  C         4.4203976808       11.5394156786        1.3241999188
  C         6.4621464416        4.2948639501        3.3139098286
  C         5.4187175243        1.8534878086        2.0870038561
  C         5.7572011637        8.2826973146        2.0111067993
  C         4.8481278254        9.8044561552        1.7245703194
  C         0.6470753777       14.4420990184        3.8476775525
  C         1.0266938526        5.6101682448        1.5337315815
  C         3.0522887887       10.0792222772        3.6969123419
  C         1.9350267172        7.9030879041        3.1954324963
  N         3.7620131020       12.9600052690        3.0046309999
  N         2.1758851271       13.6739564685        3.6085334296
  N         2.3636991511        2.8595150178        2.8969004900
  N         4.1354403112        9.1420870356        4.1465544987
  N         5.1615575029       11.2332692725        3.2338419036
  N         2.9001065234       11.4647443370        4.1110850051
  N         5.4016454809        3.4409404396        2.8925481334
  N         5.9288433660       12.3359278605        2.7589245803
  N         0.2036442713        7.1263272850        2.0226422428
  N         5.1966387528        7.1021958187        3.3773623395
  N         6.5361158800        9.0782686919        3.6869241389
  N        -0.0637830834        2.0401921646        2.3048121175
  N         1.0694683283        4.3489278399        3.7894516123
  N         6.6024832057        5.2364576748        4.1844563405
  N         1.8195481510        9.4454077567        3.1065719919
  N         2.4084409422        6.7692948180        2.3745142629
  C         8.7884266235        1.3212161142        3.2704008430
  C         7.2950767221        3.4132420639        2.5537936960
  C        11.0619001482        8.5314056441        2.2450167840
  C        11.3903882877       11.6209866990        4.7785583765
  C        13.2106637464        4.1221049572        3.2923388223
  C        12.7387899507        1.8591282018        2.3799900990
  C        12.8488750358        7.9367859229        2.0029407861
  C        11.9254136311        9.8591215846        3.7527240899
  C         8.1784792028       13.3664848397        3.2703344586
  C         7.1569699737        5.1478421260        0.9871584471
  C        10.5288670298        9.9758933848        2.0647669516
  C         9.0570371392        8.3063212857        1.6782835195
  N        11.1825666203       13.0523679818        3.6005602124
  N         9.7251471172       11.7308130882        3.1724948829
  N         9.2941103067        2.6500734680        3.3127765953
  N        11.0069461684        8.3969530696        3.7545841980
  N        12.2045043747       10.9458583823        2.8501879677
  N        10.1523646639       11.2380192033        1.3773991031
  N        12.2803122806        2.9244104660        3.5210266169
  N        13.3055011141       13.1621301330        3.0415235218
  N         7.4116501479        6.8711050996        3.5035569463
  N        12.1032938089        7.0313217454        3.3877954753
  N        13.3269497148        9.5789500365        2.5259624793
  N         6.6017613471        2.2355273712        5.0735842423
  N         8.2422994450        5.1818992736        3.6721188852
  N        13.7183897078        5.2100921334        4.2024885928
  N         8.9332126366        9.6439822035        3.0978641907
  N         9.4388456206        7.9197251325        3.7389053606
  C         2.9671790036       14.4409338071        2.4039298897
  C         0.6519967684       16.0316630029        2.4627120051
  C         3.8006799446       20.3110080310        2.7554684491
  C         4.0200342497       24.0737151119        1.8129627253
  C         6.5703571902       15.8698029748        3.9970536719
  C         5.9580904498       13.7782791548        2.5690258411
  C         5.4570495288       19.8406926797        3.0588840097
  C         4.7961858001       22.8782658528        2.7418989729
  C        -0.0738076519        1.4896443004        4.5015931696
  C         0.1754027499       17.6755776672        1.6242923493
  C         2.7956533601       22.3045599745        3.2412575698
  C         2.0192748269       19.8882519479        2.3079665299
  N         3.5658629588        1.1251944458        2.7780705356
  N         1.6873401893        0.1170355690        3.1527524041
  N         2.1144239420       15.6793758549        3.1768105055
  N         4.1853850144       21.4653384021        3.9132564073
  N         5.1637404891       24.4781091369        2.9625999124
  N         2.8558314912       23.2191669621        4.3359997764
  N         5.2541371266       14.8911442405        3.3948327551
  N         5.8266141735        0.9894123930        3.5907088067
  N         0.5257827134       18.8378103760        3.4910078403
  N         5.0554375050       19.0096409322        1.6759954308
  N         5.9191542646       21.5308661772        3.1315719481
  N         0.1601999740       14.7192665929        1.9154408998
  N         1.0962262618       17.6414864277        3.9141261808
  N         6.3373959185       17.2790280322        1.9079704626
  N         1.0825796678       21.4722827064        2.6247925187
  N         2.3251822338       19.5492094851        4.3106912739
  C         9.5338774746       13.8331684907        3.1893924922
  C         7.7297293459       15.7633662202        2.0755933278
  C        11.1640442752       20.2576440529        1.6424013485
  C        10.9280364304       24.3981474122        3.7748236697
  C        13.4168264272       16.3370323157        3.5199133011
  C        12.6682453412       14.0906106445        2.1582217144
  C        12.6043898247       19.9264725120        2.5080311459
  C        11.9542794452       22.5360841626        2.6703411350
  C         7.5222299284        1.3986966509        2.3314602537
  C         7.4434038089       18.1067805391        3.9148406361
  C        10.2945326064       21.7556389381        2.5865903629
  C         9.1843554395       19.8435397793        3.0361680897
  N        10.6293455796        0.7930487883        3.2170283406
  N         8.5072388341        0.1260123166        2.3190321257
  N         9.2194248840       15.3954583784        2.8790115275
  N        11.0471051295       20.9054335377        4.5122284393
  N        12.0292711806       24.2299695306        3.5176531587
  N         9.7264530982       24.2005245742        1.7098679566
  N        12.2824574606       15.3336132230        2.6041870475
  N        12.7889026394        0.6554661693        3.2090022290
  N         7.3607355938       19.7389710250        3.3596415388
  N        12.3066886591       18.7805278286        3.0032186899
  N        13.0176840457       21.3041783641        2.5346841331
  N         7.2905995226       14.4915461765        2.4465508666
  N         8.5367250181       17.0257070043        3.6102577590
  N        13.4009976821       17.0914433661        2.0186059822
  N         8.6875272572       20.9247037630        3.1781529889
  N         9.6382627544       18.9066954745        2.1546069208
  C        16.9884732737        1.9966261447        2.3999410561
  C        15.4140948286        3.9133283818        2.7708616011
  C        17.9846857740        8.0744940249        2.2060508351
  C        18.8382170918       12.0675979679        2.6817867921
  C        21.5586170399        3.4641139001        3.5962809737
  C        19.5994975981        1.5809358578        3.1513417051
  C        19.7824474490        7.6826371806        2.7196747738
  C        17.9064658042        9.5587640623        2.5652835195
  C        14.8977666646       14.1907845483        2.9629831865
  C        15.3460960358        5.0744422290        2.0035823354
  C        16.8995671114       10.5265374252        3.2800500735
  C        16.5749309388        7.4687073685        2.6103792979
  N        18.2861786698       13.4517022942        2.9883281620
  N        16.0935372029       12.3734312082        2.5047677660
  N        16.6362135018        3.3993778563        2.0292325987
  N        18.0026753630        8.0890710948        3.8998662360
  N        19.2404613290       10.8571322570        3.4916790949
  N        17.3396253062       12.0578367841        3.0973177026
  N        19.4798292380        2.7330851790        2.8292588892
  N        20.5257804077       12.8081424487        3.5695276576
  N        14.3603935885        6.5227259054        2.8353957558
  N        19.2251745918        6.5568266833        2.8000833192
  N        20.2512623671        9.0997033999        2.8558324247
  N        14.6270143623        3.1916550844        1.7601220161
  N        15.8534099519        5.1094133886        3.4220337546
  N        20.7706238841        4.8517309616        3.7080240283
  N        15.8942486930        9.3286567288        3.2624102378
  N        16.6942220829        6.3842684067        4.7679918747
  C        23.7602156845        1.5553054572        2.9532550680
  C        22.3453512316        3.7194026652        1.7562823269
  C        25.7187678950        8.0540578538        2.7952915585
  C        24.7163024915       11.7051770932        1.5093354280
  C        27.4763561748        4.4196159861        2.2989008564
  C        27.0443674978        1.7162794271        2.8648609320
  C        26.6841033479        7.4175307715        2.3387094418
  C        26.2920966120       10.2717436543        3.7068902071
  C        21.3217525689       13.8730466729        4.0925513094
  C        21.9478465990        5.9490667884        3.2164912256
  C        24.3595897377       10.5733678430        2.5280662527
  C        23.4539789819        7.7918982896        1.9605908645
  N        25.3168564634       13.0007376941        2.9150263140
  N        23.2810961419       13.6403220562        3.7551069948
  N        23.8748497196        3.0376705824        3.2312031686
  N        25.0234953399        9.1927670871        3.1129370784
  N        26.1033889511       11.8152315684        2.9366200470
  N        24.4280063775       11.5423197549        3.7674527609
  N        27.0432455508        3.3518254956        3.2212303766
  N        27.6698867698       12.5880956888        2.8581946578
  N        21.6908735985        7.3153048009        3.3748943660
  N        26.6333766979        6.0002890612        2.8500840935
  N        27.2736881443        8.8066392195        2.8287430063
  N        21.9124973339        1.8474098060        3.6415142277
  N        22.7681116787        4.8314970445        2.4755883094
  N        27.9726990848        5.8081751304        3.3565695481
  N        22.8509019345        9.1088641307        1.9125240609
  N        23.6759411234        7.2430093703        4.3493977890
  C        16.0361252558       13.7061632611        2.0678686263
  C        15.2791192384       16.5046020267        2.3472618427
  C        17.8325867124       21.0114797227        1.9593099213
  C        17.5360309022       23.9763373527        2.8062499896
  C        21.5147058577       15.3420715862        3.8421792291
  C        19.8690891521       13.7451420106        3.0091999318
  C        20.1451611772       20.7387188372        1.4915797904
  C        18.3729021772       22.3346152634        2.4321138037
  C        14.5885191321        2.2202744617        3.1524212440
  C        14.0300979931       18.4959876058        2.9438452706
  C        17.2001290635       22.6198972774        3.2818219432
  C        15.8621382078       20.6568234974        3.1857204751
  N        18.0186259276        0.4240305350        2.8828376825
  N        16.0751672004        1.7069461623        5.0217173824
  N        16.5309371382       15.2276141040        2.9250700156
  N        17.8452652965       20.9298424924        4.1971208228
  N        18.7491599797       23.6036003466        1.7941286490
  N        17.1892197585       23.5584123226        4.3338228695
  N        19.7100947077       14.9970275240        3.3807061996
  N        20.1503530256        0.7099012114        2.3857095729
  N        14.2328445457       19.6905001161        2.6851047230
  N        19.3845393440       20.3664836964        3.7509128466
  N        20.4754466136       21.8602502353        2.7846635842
  N        14.5025991604       15.3671552899        3.6596721153
  N        15.5141886113       17.9151468449        2.7184225676
  N        20.6293382100       16.6609278809        1.4862887490
  N        15.5051811273       22.2536708981        3.1656329870
  N        16.1485154892       19.5036549547        3.5615347216
  C        23.9232449005       14.3878738908        2.4733176168
  C        22.5186485027       16.1675757588        3.5883503914
  C        25.3796788464       20.6851516494        1.8803345537
  C        25.8010092478       23.5719494287        2.2761019524
  C        27.9930897906       16.2982589445        3.4077534184
  C        27.5211535553       13.7605936302        3.5281225355
  C        27.1814699212       20.3838654943        2.4946770746
  C        25.9757793800       22.0364789120        3.6215951499
  C        21.9011544760        1.2686059732        1.2001297927
  C        21.4164241078       17.8553399829        2.6749832088
  C        24.7750332943       22.0191228847        2.1983700823
  C        23.2606125145       20.5824295792        3.1606068716
  N        25.2355700773        1.2992329990        2.5178480521
  N        22.7741085973        0.5963847020        2.2953688070
  N        23.5913274915       15.8524677010        2.5600305508
  N        25.5391843474       20.5967997977        4.1772374987
  N        26.5566414108       23.0641019317        4.0821265041
  N        24.2789390610       23.7295861518        3.1987859737
  N        26.7544630308       15.0984506641        3.5825066027
  N        27.1628681170        0.6330185174        3.4601305636
  N        21.6304892235       19.2959781458        2.7220421868
  N        26.7152801182       19.1732678642        3.7160079349
  N        27.8503557486       21.7989153743        2.5783048175
  N        22.1356123125       14.9653519174        1.1301159941
  N        22.3231144278       17.5415663731        4.5098631092
  N        27.5694938080       17.9485340542        2.9409184701
  N        22.5608190904       21.6466830347        3.3131096797
  N        23.6413281531       19.3383004359        2.7756375996
     224
 i =       26, E =     -1968.2673189591
  C         1.4920596227        1.5712454174        3.3060944313
  C         0.3038315603        3.3948524776        3.1829038843
  C         3.9236636912        8.2910198414        1.6131346625
  C         4.4598289650       11.5750224868        1.4027329624
  C         6.4648996281        4.2821570768        3.3521737370
  C         5.4245118193        1.8522403178        1.9909783322
  C         5.7812368362        8.2852397216        2.0389800635
  C         4.8482829403        9.7696760390        1.5860384935
  C         0.6261124389       14.4451135307        3.8337803513
  C         1.1327278354        5.6295758070        1.5536522936
  C         3.0673209916       10.0691933068        3.7714353368
  C         1.9145533831        7.9210434133        3.1986110510
  N         3.7094295137       13.0279918894        3.0006392276
  N         2.1660371981       13.6194188459        3.6451430616
  N         2.3398857514        2.8953691120        2.8934909611
  N         4.1500053973        9.0952985038        4.3370727801
  N         5.1099066971       11.1851275331        3.2665506387
  N         2.8749077782       11.5166158665        4.1331764636
  N         5.3941520446        3.4592988843        2.9415703263
  N         5.9288731820       12.3143209836        2.7498236513
  N         0.2049123174        7.1518319373        1.9418939348
  N         5.1912815044        7.0904448219        3.3557749044
  N         6.5600064799        9.0678765626        3.7214903221
  N        -0.0561245772        2.0182456058        2.2841148496
  N         1.0906554482        4.3416696323        3.6994767961
  N         6.6130203280        5.2242072656        4.2275711221
  N         1.8280969534        9.4596489373        3.1516158650
  N         2.3900554831        6.7514001207        2.3129781736
  C         8.7773687742        1.3252779908        3.3001589763
  C         7.3129028464        3.4339496339        2.4288676520
  C        11.0248601708        8.5318413757        2.3024039351
  C        11.4087163112       11.5963844999        4.8865077992
  C        13.1993423797        4.1238449542        3.3348470529
  C        12.7484183740        1.9261903377        2.3605070844
  C        12.8061551133        7.9524903850        1.8860414566
  C        11.9248194200        9.8639492970        3.7765848468
  C         8.1857446192       13.3043391879        3.2486691228
  C         7.1257021529        5.0981651191        1.0275323392
  C        10.5127102913        9.8964867124        2.0890482025
  C         9.0842180216        8.2906921629        1.6631408092
  N        11.1978936993       13.0583806986        3.6628500000
  N         9.7516275371       11.6883442852        3.2381906405
  N         9.3210262756        2.6243988538        3.3380285669
  N        11.0194066260        8.3633557777        3.6755812577
  N        12.2169638994       10.9532887715        2.8701807777
  N        10.1382058028       11.1725116712        1.4805548477
  N        12.2629086759        2.9526709372        3.6524734910
  N        13.2927670449       13.1693610025        2.8828377341
  N         7.3823195613        6.8314366484        3.5717699722
  N        11.9984740589        7.0621864030        3.4570733391
  N        13.3200387479        9.6126032437        2.5307755048
  N         6.6107972073        2.2398314065        5.0616855547
  N         8.2439056836        5.2186019024        3.7360928801
  N        13.7108328853        5.2213678785        4.0587663720
  N         8.9057746416        9.6200066977        3.1330490933
  N         9.4460474083        7.9161596363        3.8103788961
  C         2.9524145912       14.4536681621        2.3319053470
  C         0.6701540051       16.0467612747        2.4606586737
  C         3.8227618343       20.2802627566        2.7987198258
  C         4.0576748625       24.1225765842        1.6978887105
  C         6.5567439132       15.9001133199        4.0300119010
  C         5.9434479602       13.7809200142        2.5861597334
  C         5.4311380999       19.8383434086        3.0711147618
  C         4.8227685054       22.8847616460        2.7407864526
  C        -0.1095298537        1.4815749866        4.5569320440
  C         0.1633569697       17.6898398435        1.4836257086
  C         2.8175248556       22.3415283872        3.3424591880
  C         2.0756134939       19.8414685029        2.3157163305
  N         3.5677166438        1.1652987282        2.7785062374
  N         1.6944552454        0.1404089070        3.2207238424
  N         2.0990345838       15.6759150476        3.2329941076
  N         4.2082423540       21.4998739293        3.8835876209
  N         5.1274903304       24.5171766095        3.0013009250
  N         2.8674769406       23.2685672703        4.2443428736
  N         5.2991309366       14.9063107533        3.3765351370
  N         5.8179866170        0.9593812375        3.6768233855
  N         0.5475666192       18.8185752223        3.5551018384
  N         5.0290702483       18.9880278023        1.6030982504
  N         5.9313469421       21.5331774015        3.1398276096
  N         0.2044554423       14.7109937018        1.9428162997
  N         1.0792025800       17.6580305697        3.9314359579
  N         6.3549668426       17.2842979418        1.8978891491
  N         1.1204987039       21.4627918286        2.5761491693
  N         2.3798908846       19.4672491235        4.3353690926
  C         9.5535093627       13.8345851998        3.2179710059
  C         7.7559079592       15.7273866808        2.1228582110
  C        11.1855980303       20.2723593601        1.6956568136
  C        10.9445486891       24.4224486500        3.8494254353
  C        13.3712131018       16.3503941323        3.5858198620
  C        12.6415116155       14.1320279614        2.1121961671
  C        12.6059685408       19.9042203213        2.4510107217
  C        11.9962718218       22.5263278219        2.6072123810
  C         7.4851402690        1.3524149745        2.2632703937
  C         7.4812306981       18.1078275197        4.0091571963
  C        10.3428664687       21.7093344399        2.5032107894
  C         9.1617517307       19.8434147417        3.0186265406
  N        10.6431565685        0.8326073132        3.2112169393
  N         8.4750993010        0.1557657772        2.2694054691
  N         9.2323238730       15.3750690148        2.8562653560
  N        11.0796546182       20.9092836547        4.4724718832
  N        12.0335503106       24.2489563356        3.4417371458
  N         9.7758668925       24.2160833308        1.7259575284
  N        12.2696011524       15.3430935588        2.5731454448
  N        12.7568349352        0.6716863993        3.2374446248
  N         7.3738679866       19.7336050785        3.3571418234
  N        12.2867653311       18.7683889680        2.9523087886
  N        13.0173606159       21.2540015479        2.4955166118
  N         7.2803815799       14.4606641854        2.4178599096
  N         8.5463336385       16.9952125387        3.6782442591
  N        13.3968904529       17.0805454240        1.8893755160
  N         8.7141605566       20.9550062104        3.1903459729
  N         9.6627169899       18.9412174168        2.1158030983
  C        16.9933452800        1.9619953819        2.3614686512
  C        15.4054529587        3.8848461279        2.7491049986
  C        17.9606149683        8.0728623572        2.2819049822
  C        18.8716555016       12.0873475117        2.7332744167
  C        21.5634333321        3.4629411223        3.6334954000
  C        19.6073303229        1.6158278298        3.1668719647
  C        19.8038371013        7.7245112927        2.7419920519
  C        17.8443762371        9.5937596923        2.6013154969
  C        14.8671166645       14.1529797723        2.9444997491
  C        15.4246864834        5.0848749935        2.0669847877
  C        16.8531001347       10.5531834441        3.2311674200
  C        16.5520346888        7.5046040332        2.5955534867
  N        18.2926293323       13.4708206966        3.0280152724
  N        16.0888811256       12.3681135836        2.3957110798
  N        16.6006362839        3.3819421759        1.9338209157
  N        17.9898167537        8.0729338944        3.8662064735
  N        19.2609665091       10.8804992903        3.4516179357
  N        17.3470666743       12.0504685935        3.0789975700
  N        19.4566015749        2.7225280688        2.8056284227
  N        20.5315307004       12.8148105719        3.6526916524
  N        14.3108206988        6.4967940564        2.8486532090
  N        19.2153183733        6.5747489744        2.7081343751
  N        20.2095341326        9.1304521174        2.8227969464
  N        14.6370372465        3.1342169941        1.7111422814
  N        15.8236488597        5.0877731892        3.4490087705
  N        20.7852383016        4.8394340260        3.6153538248
  N        15.8851871563        9.3622121184        3.4142379494
  N        16.6466707170        6.4090370250        4.8833883522
  C        23.7497385477        1.5605814714        2.9648208479
  C        22.3285751385        3.6979481451        1.6932278123
  C        25.6841229711        8.0069094877        2.7893226318
  C        24.6526745383       11.7045162945        1.5194865402
  C        27.4768187553        4.4312159077        2.2753562574
  C        27.0435647855        1.6787429496        2.8662268402
  C        26.6501118367        7.4862541059        2.2818915249
  C        26.2912748040       10.2693613243        3.7270478185
  C        21.3299901942       13.8383674029        4.1041550574
  C        22.0000936172        5.9690064256        3.2868343556
  C        24.3685419671       10.6217308264        2.4442808353
  C        23.4804448262        7.8125197872        1.8360576420
  N        25.2935508699       13.0507731836        2.8699962898
  N        23.3365758703       13.6298325350        3.8237972566
  N        23.8940582250        3.0366451922        3.3154048817
  N        25.0020547803        9.1961378706        3.0705986482
  N        26.0884301729       11.8258573306        2.9666917372
  N        24.4271155918       11.5881904357        3.7121128913
  N        27.1119168946        3.3093698650        3.1716283600
  N        27.6377282739       12.5805812211        2.8887656777
  N        21.7074771597        7.3257598281        3.3427928243
  N        26.6240401725        6.0433014702        2.8610945390
  N        27.2771148646        8.8351177784        2.8121156676
  N        21.8933885585        1.8252212490        3.5762719028
  N        22.7881729804        4.8074671661        2.4259962449
  N        28.0038270838        5.8078755424        3.3585259599
  N        22.8718259781        9.1445747865        1.7652683235
  N        23.6552445896        7.2961987426        4.4205164509
  C        16.0485726108       13.7220048174        1.8678686263
  C        15.3085815470       16.5238064502        2.3219153020
  C        17.8374058029       21.0314732759        2.0920386658
  C        17.5199280503       23.9765669858        2.7857340518
  C        21.5527016260       15.3309837390        3.8966942323
  C        19.8409873980       13.7659612235        3.0576059650
  C        20.1787159724       20.7259004814        1.5125442731
  C        18.4190127619       22.3872990220        2.3500638627
  C        14.6173901900        2.1517582351        3.0984993374
  C        14.0208492919       18.4863425254        2.9669643853
  C        17.2319436945       22.6300643845        3.2989690059
  C        15.8432531761       20.6597726145        3.2287674252
  N        18.0110401653        0.4641372937        2.9116605240
  N        16.0823082618        1.6370776058        5.1758964136
  N        16.5529649186       15.2178335027        2.8840554943
  N        17.8752278993       20.9361139851        4.1392558531
  N        18.7706668245       23.6075571445        1.8782865450
  N        17.2216971129       23.5585879961        4.3456333445
  N        19.7315385702       15.0618042427        3.3660981152
  N        20.1457965855        0.7324965444        2.3550765233
  N        14.2174980555       19.7027115391        2.6828138133
  N        19.3693517166       20.3613348848        3.8316954025
  N        20.5136546228       21.8482441510        2.6841411310
  N        14.4887889455       15.3604563397        3.6701563472
  N        15.5204653052       17.9143930134        2.7198703321
  N        20.6263322920       16.6313551365        1.4341007981
  N        15.5277407987       22.2618030973        3.2469607167
  N        16.1736064406       19.5132317614        3.5842229178
  C        23.9550247363       14.4442087117        2.4495818167
  C        22.4761728865       16.1512335465        3.6535433309
  C        25.3739840908       20.6976275761        1.9482778916
  C        25.7673876071       23.5218904162        2.3467350678
  C        28.0060893370       16.2557954502        3.4033376117
  C        27.5276019056       13.7751791879        3.5931050053
  C        27.1902350903       20.3912919744        2.4598098202
  C        25.9703249639       22.0096113793        3.6908357053
  C        21.9401904308        1.2815250316        1.0930208131
  C        21.3977048295       17.8358095151        2.6902403820
  C        24.7823891681       22.0054846930        2.0855247841
  C        23.2642263300       20.5875384084        3.2213271490
  N        25.2165105343        1.2931221627        2.4824301502
  N        22.7301622037        0.5598843060        2.2174559183
  N        23.5871736264       15.9182931001        2.4320576814
  N        25.5221744556       20.5803030163        4.1676943298
  N        26.5160366568       23.0592532974        4.1324689721
  N        24.2370054603       23.7068907452        3.1662413572
  N        26.7575477060       15.0777070978        3.6470481313
  N        27.1781587691        0.6100928589        3.5749430437
  N        21.6318935319       19.2990445953        2.7155338231
  N        26.6820206913       19.1622966673        3.7025029165
  N        27.8211296376       21.7517019098        2.6049215316
  N        22.0996950016       14.9774413081        1.1073274815
  N        22.2916118436       17.5561678716        4.5550684948
  N        27.5741835312       17.9112579081        2.9689224678
  N        22.4997524695       21.6398197278        3.3417797461
  N        23.6452601252       19.2928743745        2.8549764922
     224
 i =       27, E =     -1971.5427528300
  C         1.4608141838        1.5370918659        3.2622305043
  C         0.2971332429        3.4012000695        3.1950483618
  C         3.9232606791        8.2965397706        1.4611691014
  C         4.4910230186       11.6308821098        1.4790993173
  C         6.4476341770        4.2658896089        3.3783919290
  C         5.4170526084        1.8186981214        1.9141246676
  C         5.7914486313        8.3120420906        2.0771269496
  C         4.8246628739        9.8107821488        1.4611709669
  C         0.6176859861       14.4709337686        3.8026021828
  C         1.1967733407        5.6333329625        1.5956634817
  C         3.0419857903       10.0487794181        3.8579292036
  C         1.8795960323        7.9208689542        3.1966863200
  N         3.6672841950       13.1247173620        2.9794977943
  N         2.1480920125       13.5469388260        3.6657417854
  N         2.3277820732        2.8606391497        2.8914491005
  N         4.1508017372        9.1009384570        4.5206416948
  N         5.0885013175       11.2172005997        3.2981663471
  N         2.8515766956       11.5561389219        4.1344754355
  N         5.3905062554        3.4342944610        2.9937628641
  N         5.9528763946       12.3509285650        2.7526956493
  N         0.2024582846        7.1505662891        1.8871633182
  N         5.1649880478        7.1264933549        3.3139462445
  N         6.5260919502        9.0787967292        3.7580849641
  N        -0.0412405441        2.0111408914        2.2622368838
  N         1.0719998167        4.3141595605        3.6180030271
  N         6.5912311883        5.2234184778        4.2608833708
  N         1.7916098415        9.4477650442        3.1893037268
  N         2.3778038046        6.7555850542        2.2680716378
  C         8.7468542100        1.3017303923        3.3388250557
  C         7.2768521387        3.4541674462        2.3105803950
  C        11.0149551918        8.5321182005        2.3350867377
  C        11.4195057857       11.5908332099        4.9632012082
  C        13.2190519427        4.1394313837        3.3851877874
  C        12.7530142137        1.9647042177        2.3349086398
  C        12.8067987852        7.9564755512        1.7785204467
  C        11.9490840748        9.8541451764        3.8060551647
  C         8.2049161144       13.2890152283        3.2329235502
  C         7.0662144910        5.0836837772        1.1159635393
  C        10.5211991471        9.8824470486        2.1302839298
  C         9.1328754770        8.3034153933        1.6844668296
  N        11.1974989702       13.0949954185        3.7134820845
  N         9.7738449397       11.6749707735        3.3078665946
  N         9.2724053007        2.5764677536        3.3594456191
  N        11.0341735591        8.3484879921        3.6114186067
  N        12.2173551888       10.9445165405        2.9085117065
  N        10.0887835266       11.1769545153        1.5412618580
  N        12.3058482195        2.9497884150        3.7711926983
  N        13.2749992050       13.1819840384        2.7248721179
  N         7.3543400480        6.8259124549        3.6456273080
  N        11.9312654012        7.0987696611        3.5100078178
  N        13.3411272775        9.6277937152        2.5465336133
  N         6.5838211088        2.2194825640        5.0318911446
  N         8.1964316644        5.2533554205        3.7993125632
  N        13.7135945315        5.2577318478        3.9085015059
  N         8.9305684247        9.6226589644        3.1739189930
  N         9.4679965759        7.9205614275        3.8802245320
  C         2.9280766260       14.4646249032        2.2653207436
  C         0.7006372278       16.0824452978        2.4716739368
  C         3.8509928719       20.2282152853        2.8487388518
  C         4.1007588042       24.0975941537        1.5894463175
  C         6.5430180471       15.9321085194        4.0504444021
  C         5.9305679269       13.8107914122        2.6053872176
  C         5.4016252359       19.8356281889        3.0885729878
  C         4.8218879887       22.8473336966        2.7427724176
  C        -0.1271673471        1.4825440871        4.6000743143
  C         0.1867379990       17.7384261942        1.3153167999
  C         2.8101060610       22.3178945461        3.4377434879
  C         2.0913627938       19.8234585013        2.3267188368
  N         3.5612345472        1.1284488989        2.7796479393
  N         1.6870140174        0.1147440742        3.2782110123
  N         2.0933246815       15.6774599514        3.2833325134
  N         4.2056706050       21.4931826112        3.8330248781
  N         5.0977324703       24.5012094488        3.0362652934
  N         2.8845776165       23.2551494036        4.1529533680
  N         5.3308658142       14.9472558987        3.3584485142
  N         5.8036439692        0.9161996473        3.7621435801
  N         0.5437403242       18.8308458703        3.6033568458
  N         5.0122460291       18.9522632730        1.5702192069
  N         5.9304607111       21.5273480628        3.1531292343
  N         0.2480801154       14.7291861298        1.9805272192
  N         1.0944379702       17.6994714235        3.9470014556
  N         6.3717655969       17.2894530091        1.9144356940
  N         1.0871725140       21.4679234007        2.5212810299
  N         2.4075467247       19.4355300178        4.3438453442
  C         9.5552431321       13.8801393437        3.2419936656
  C         7.7942695393       15.7360798151        2.1963384946
  C        11.2122711309       20.2410302110        1.7622405775
  C        10.9257841293       24.4168041442        3.9248082835
  C        13.3406980454       16.3777298852        3.6492836960
  C        12.6095682989       14.1858059214        2.0737842778
  C        12.6197278591       19.9194648597        2.3847687816
  C        12.0187027481       22.5086303203        2.5462365215
  C         7.4531440433        1.2772366848        2.1841891478
  C         7.5069674869       18.1163806854        4.0920832436
  C        10.3778748745       21.6341078989        2.4205475458
  C         9.1336802700       19.8410353162        2.9891892237
  N        10.6375490064        0.8402666309        3.1976470368
  N         8.4406891774        0.1415002050        2.2202940750
  N         9.2509983577       15.4002981360        2.8467463312
  N        11.1046785829       20.8795145978        4.4438918220
  N        12.0047618697       24.2561106372        3.3477855380
  N         9.7931683689       24.1990005673        1.7452309005
  N        12.2553995224       15.3702125826        2.5515479753
  N        12.7385648420        0.6958515994        3.2629515901
  N         7.3823067948       19.7306501744        3.3476666075
  N        12.3038725562       18.7524655466        2.8769171231
  N        13.0228887912       21.2458352659        2.4269532414
  N         7.2904073692       14.4695674561        2.3947156810
  N         8.5525631105       17.0090056168        3.7467287481
  N        13.3882474719       17.0833349102        1.7845631053
  N         8.7008174913       20.9843455350        3.1958426551
  N         9.6701253662       18.9522990845        2.1053176713
  C        17.0033110968        1.9547067611        2.3184870459
  C        15.4170089190        3.8662089176        2.7292465258
  C        17.9751061403        8.0881354552        2.3626671151
  C        18.9076334178       12.0833255339        2.7856774945
  C        21.5868829163        3.5046570497        3.6691276117
  C        19.6116999337        1.7039555324        3.1904240792
  C        19.8247767248        7.7535820789        2.7615673013
  C        17.8398271791        9.6144424981        2.6348296002
  C        14.8264593269       14.1273101596        2.9127084046
  C        15.5249510610        5.1012033065        2.1221028670
  C        16.8294383041       10.5795394253        3.1827616796
  C        16.5856004591        7.5259030442        2.5929299663
  N        18.2811441634       13.4642638132        3.0700453250
  N        16.0731536017       12.3549425806        2.2812225864
  N        16.5931239997        3.3870251205        1.8380446368
  N        18.0099172915        8.0819452318        3.8405273965
  N        19.2978932812       10.8908877058        3.3938695695
  N        17.3459381815       12.0471862979        3.0521603628
  N        19.4640305514        2.7618927504        2.7801527062
  N        20.5392900790       12.8001425584        3.7192724970
  N        14.3236838350        6.4742385390        2.8663441091
  N        19.2200611456        6.5775527429        2.6059153396
  N        20.2238673762        9.1389538035        2.7779859389
  N        14.6643772134        3.0951604901        1.6716844209
  N        15.8192349007        5.0748125239        3.4801613657
  N        20.7891988626        4.8732035710        3.5248864789
  N        15.9203051951        9.3665277175        3.5729673536
  N        16.6574194835        6.4281774974        4.9271925244
  C        23.7494497383        1.5749570845        2.9680447916
  C        22.3007903029        3.6773434450        1.6518278198
  C        25.6516786662        7.9349047599        2.8000080534
  C        24.5670999321       11.6856848870        1.5429519401
  C        27.4732571168        4.4390856563        2.2674428611
  C        27.0626478580        1.6434420147        2.8680834739
  C        26.6279406853        7.5146230126        2.2643771976
  C        26.2780788357       10.2415611340        3.7359074389
  C        21.3435687722       13.7959257844        4.0841061570
  C        22.0562631390        5.9904854825        3.3435896766
  C        24.3574523938       10.6031966011        2.3619822932
  C        23.4964099574        7.8166194475        1.7389905974
  N        25.2995561475       13.1069654183        2.8117609325
  N        23.3808832900       13.5896576364        3.8786899319
  N        23.9041956145        3.0414193555        3.3955108252
  N        24.9767866772        9.1675378843        3.0271242788
  N        26.0480548938       11.8064264003        3.0004456239
  N        24.4139421427       11.5708873358        3.6557519647
  N        27.1701982990        3.2527094185        3.1273812880
  N        27.6332605575       12.5854321448        2.9269175558
  N        21.7113170952        7.3403027778        3.3100192941
  N        26.6223077063        6.0507019304        2.8810656631
  N        27.2579562813        8.8240136367        2.7962314921
  N        21.8724692535        1.7982979003        3.4986220742
  N        22.8099009328        4.7888392316        2.3602476748
  N        27.9828996331        5.8068948240        3.3526844746
  N        22.8496760575        9.1583276275        1.6130026677
  N        23.6339838439        7.3360701323        4.4510246824
  C        16.0541392194       13.7227793624        1.6678686263
  C        15.3448342841       16.5302700503        2.3141669047
  C        17.8483728780       21.0336565691        2.2306288617
  C        17.4855494463       23.9919937199        2.7712691671
  C        21.5675576606       15.2742520432        3.9492595937
  C        19.8061195671       13.7484177174        3.1150907550
  C        20.2160554073       20.7238509557        1.5413199157
  C        18.4211530741       22.4152087733        2.2783248134
  C        14.6502673341        2.1058997689        3.0447927235
  C        14.0176410288       18.4637432765        2.9936614884
  C        17.2003932841       22.6238793227        3.3029293901
  C        15.8244265580       20.6525652179        3.2795309925
  N        18.0118744776        0.5278736050        2.9465034739
  N        16.0879572502        1.5816668468        5.2545616598
  N        16.5673795237       15.1818209622        2.8452059900
  N        17.8523937441       20.9308783737        4.0878919333
  N        18.7551557571       23.5895703780        1.9479269215
  N        17.2338284243       23.5597178782        4.3646329562
  N        19.7214880908       15.0975908828        3.3493520879
  N        20.1162873072        0.7832788382        2.3489394426
  N        14.2028677935       19.7028172966        2.6901132703
  N        19.3633418857       20.3423866527        3.9284661734
  N        20.5222266295       21.8495947691        2.5800098862
  N        14.4821549263       15.3636910502        3.6705924487
  N        15.5259870138       17.9045845387        2.7289052085
  N        20.6584783562       16.5675951554        1.3927517622
  N        15.4829207394       22.2519224094        3.3318367384
  N        16.1982147785       19.5191618146        3.5951970351
  C        23.9823924158       14.4554278292        2.4295013609
  C        22.4386543622       16.1237502152        3.7018144700
  C        25.4158543377       20.7348710347        2.0168459866
  C        25.7483869438       23.4989625034        2.4216095070
  C        28.0381579348       16.2726004604        3.3800421557
  C        27.5632304916       13.8098981309        3.6463155214
  C        27.1922642304       20.4316303017        2.4319448815
  C        25.9888318063       22.0051457396        3.7518695255
  C        21.9859120963        1.2772504117        1.0483225036
  C        21.4093418105       17.7929992964        2.6992236011
  C        24.7895658936       22.0301087338        2.0069373205
  C        23.2793751174       20.6023801078        3.2826823125
  N        25.2130338032        1.3052481121        2.4761272948
  N        22.7207625572        0.5130313970        2.1596350119
  N        23.5728042763       15.9264425934        2.2854590461
  N        25.5115580190       20.6047341794        4.1557647931
  N        26.4800186574       23.0787788230        4.1756376372
  N        24.2117761832       23.7170874361        3.1229728519
  N        26.8023203799       15.0830266872        3.7158300279
  N        27.2151216742        0.5870800823        3.6940996359
  N        21.6416445564       19.2846970371        2.7156327396
  N        26.6790479704       19.1463647215        3.6680668546
  N        27.8231326570       21.7333378887        2.6364261519
  N        22.0623293080       14.9725694864        1.1126933200
  N        22.2992044227       17.5526414851        4.5788513729
  N        27.6010871666       17.9288667899        3.0070782860
  N        22.4577923419       21.6475710076        3.3739446883
  N        23.6871837942       19.3024849790        2.9398366652
     224
 i =       28, E =     -1974.8189667880
  C         1.4553092526        1.5926126188        3.2138430027
  C         0.3066444180        3.4338143923        3.1918450922
  C         3.9405196478        8.3086763201        1.3340223976
  C         4.5262994877       11.6230650131        1.5353885873
  C         6.4469168620        4.2579492994        3.3934276261
  C         5.4412473236        1.8133640277        1.8603222807
  C         5.8199789912        8.3012695392        2.1228756249
  C         4.8345314693        9.7943636692        1.3789338453
  C         0.5923423721       14.4931544520        3.7637350180
  C         1.2751871705        5.6507245092        1.6585355355
  C         3.0124521059        9.9972699697        3.9528850619
  C         1.8743397211        7.8964159515        3.1899640115
  N         3.6543585632       13.1693904476        2.9321548020
  N         2.1180269741       13.4761988255        3.6742593195
  N         2.3594705004        2.9180094398        2.8873454043
  N         4.1575153918        9.1038715433        4.6576928775
  N         5.0829008587       11.1922799180        3.3216093938
  N         2.8189676616       11.5554558260        4.1077932554
  N         5.4156784467        3.4184864980        3.0479674071
  N         5.9566456318       12.3550730061        2.7676993021
  N         0.2298606405        7.1430158555        1.8525339928
  N         5.1443179620        7.1570173337        3.2635718439
  N         6.5322550567        9.0389119398        3.7802461061
  N         0.0004671132        2.0040046498        2.2345789566
  N         1.0711294797        4.3164387881        3.5460447288
  N         6.5997060048        5.2284695641        4.2782425593
  N         1.7497128247        9.4045484927        3.2242374030
  N         2.3992120693        6.7469798764        2.2387061580
  C         8.7368893955        1.2999831863        3.3816310325
  C         7.2469683344        3.4751983496        2.2087200179
  C        11.0084873417        8.5004619677        2.3323797991
  C        11.4213719873       11.5764804859        5.0044677831
  C        13.1883963096        4.1609555876        3.4340431652
  C        12.7493135214        1.9919884154        2.3032578740
  C        12.7854839793        7.9513065170        1.6907754337
  C        11.9086241079        9.8421007959        3.8378131821
  C         8.1953705269       13.2476612809        3.2240750874
  C         7.0421763721        5.0637870534        1.2220738822
  C        10.5001759689        9.8774676800        2.1862386990
  C         9.1708082073        8.3175339256        1.7334260447
  N        11.1937839630       13.1219376608        3.7526507892
  N         9.7797462191       11.6612795137        3.3843675910
  N         9.2326149453        2.5537472703        3.3753735595
  N        10.9983151210        8.3164220632        3.5763855868
  N        12.2121736187       10.9305178919        2.9582263664
  N        10.0299643005       11.1858079948        1.5720809713
  N        12.3186248528        2.9310022034        3.8666344564
  N        13.2769420884       13.1895156510        2.5892348634
  N         7.3428175889        6.7968687265        3.7236694394
  N        11.8721418454        7.0951099904        3.5393061553
  N        13.2827064028        9.6234087191        2.5771046615
  N         6.5615276459        2.2242178763        5.0171800074
  N         8.1714023379        5.2725773207        3.8558872588
  N        13.6656905612        5.2982901057        3.7618428000
  N         8.9348773301        9.6184571949        3.2157152630
  N         9.4736880901        7.9149429262        3.9494318817
  C         2.9289512867       14.4388219116        2.2164298114
  C         0.7314160129       16.0780774185        2.4867822139
  C         3.8832214290       20.2153083067        2.9005054100
  C         4.1716786253       24.1204005723        1.4945356526
  C         6.5220486640       15.9336501438        4.0590332647
  C         5.9098805909       13.8370362712        2.6209654478
  C         5.4060359171       19.8651457120        3.1135467077
  C         4.8156867025       22.8393136499        2.7443221833
  C        -0.1250138887        1.4788289048        4.6414906101
  C         0.1983734320       17.7548131169        1.1153167999
  C         2.8009938206       22.3196121329        3.5134726936
  C         2.0651689601       19.8120483229        2.3396211778
  N         3.5684675095        1.1464101543        2.7843755517
  N         1.7277727169        0.1295451383        3.3162523474
  N         2.1055500113       15.6467754089        3.3263367896
  N         4.1966133217       21.5192154602        3.7785424430
  N         5.0890368611       24.5112180425        3.0684227732
  N         2.9254184299       23.2891547486        4.0989428762
  N         5.3287940609       14.9932022981        3.3441813337
  N         5.8285613066        0.9314967652        3.8427209738
  N         0.5052145782       18.8198470942        3.6418502617
  N         5.0171213435       18.9698149746        1.5690980332
  N         5.9276337991       21.5568267521        3.1731632076
  N         0.2608955830       14.7385281487        2.0206760578
  N         1.1008373866       17.7095226322        3.9741097997
  N         6.3897099556       17.2648267884        1.9362473748
  N         1.0585591251       21.4793984492        2.4702143665
  N         2.4246311930       19.4603067900        4.3421193701
  C         9.5450173609       13.9146369131        3.2626979122
  C         7.8133486951       15.7011019924        2.2863287306
  C        11.2288195844       20.2181393779        1.8393888114
  C        10.9099115229       24.3972389049        3.9909325203
  C        13.3335319823       16.4207764130        3.7168757781
  C        12.5849843477       14.2317111355        2.0437650914
  C        12.6438710211       19.9569121182        2.3148676540
  C        12.0403552814       22.5007850926        2.4917391281
  C         7.4669630407        1.2371686335        2.0922238726
  C         7.5183386615       18.1196127901        4.1607857849
  C        10.3961356797       21.6077775482        2.3428523138
  C         9.1429784880       19.8493103289        2.9569617530
  N        10.6245740938        0.8294428747        3.1796813918
  N         8.4376042273        0.1384631014        2.1744360365
  N         9.2658134225       15.4150627824        2.8457382051
  N        11.1115975518       20.8808357756        4.4221037052
  N        11.9885313926       24.2704488583        3.2465300310
  N         9.7835179249       24.2290155221        1.7722448795
  N        12.2604867970       15.3965109167        2.5382183050
  N        12.7230670266        0.7360270941        3.2883119223
  N         7.4227297091       19.7352015575        3.3358093233
  N        12.3311417476       18.7550335053        2.7832512086
  N        13.0406974886       21.2637480839        2.3357873066
  N         7.2840196521       14.4426505673        2.3796488551
  N         8.5175577388       16.9756473726        3.8127880096
  N        13.3917737724       17.1008663795        1.7055130613
  N         8.6829758440       21.0308301126        3.1954457375
  N         9.6816042378       18.9226640767        2.1072014101
  C        17.0255665829        1.9682576905        2.2693829189
  C        15.4216031496        3.8457139824        2.7108034307
  C        17.9863605233        8.0655616411        2.4402651818
  C        18.9142795218       12.0812245219        2.8352665035
  C        21.5863705677        3.5134249064        3.6995005134
  C        19.5938063372        1.7573822357        3.2339035757
  C        19.8319995804        7.7326649318        2.7765931339
  C        17.8543925296        9.6028048179        2.6651406346
  C        14.7912247093       14.1212203078        2.8678005372
  C        15.5971659451        5.0883516770        2.1595656411
  C        16.7985594361       10.5641524294        3.1404080979
  C        16.5964666573        7.5063879892        2.6053448423
  N        18.2531542839       13.4748669742        3.1162227025
  N        16.0806969537       12.3804114084        2.1621714758
  N        16.5978167097        3.4067394131        1.7459657890
  N        18.0295584838        8.0641914639        3.8293947766
  N        19.2970149251       10.8809117213        3.3291907401
  N        17.3321470972       12.0131953514        3.0219455220
  N        19.4586838367        2.7575741719        2.7442358574
  N        20.5343019138       12.7941295630        3.7794617584
  N        14.3130535904        6.4286819334        2.8848059178
  N        19.2179596563        6.5274950142        2.4948194668
  N        20.2582988064        9.0956829732        2.7161075991
  N        14.6511187801        3.1072769832        1.6416719512
  N        15.8037464517        5.0565813972        3.5292138460
  N        20.7597524322        4.8759945797        3.4358848326
  N        15.9434671779        9.3201049480        3.7291444714
  N        16.6545453026        6.4172593604        4.9092293795
  C        23.7504512676        1.5885076094        2.9681611441
  C        22.2643277117        3.6622321487        1.6230081106
  C        25.6006998701        7.8454412574        2.8298719838
  C        24.5423202717       11.6800015068        1.5615452646
  C        27.5045216034        4.4446214292        2.2694434965
  C        27.0935109683        1.6475888219        2.8692226874
  C        26.6429110973        7.5244513410        2.2768752147
  C        26.2751033335       10.2043141403        3.7382075349
  C        21.3205945776       13.8084631853        4.0406580815
  C        22.0724586695        5.9869222073        3.3922165879
  C        24.3773965093       10.5823671640        2.2866555691
  C        23.5059405586        7.8185859006        1.6724346397
  N        25.2723738890       13.1809792110        2.7439065161
  N        23.3662361607       13.5907658742        3.9246255230
  N        23.9036283872        3.0457860142        3.4682628787
  N        24.9652061624        9.1171527918        2.9805789492
  N        26.0543794906       11.7764342561        3.0397919439
  N        24.4601329345       11.5571957276        3.5993445950
  N        27.2358703740        3.2276483374        3.0957639413
  N        27.6214059777       12.5799256562        2.9709928416
  N        21.7130560533        7.3408677077        3.2707927061
  N        26.6330103301        6.0751562479        2.9045379836
  N        27.2461926792        8.7950915361        2.7823799370
  N        21.8490940346        1.7670416388        3.4123118438
  N        22.8091517442        4.7808092363        2.2799226309
  N        28.0008535155        5.8041262360        3.3397300463
  N        22.8561363047        9.1829525729        1.4563475204
  N        23.5976521013        7.3406974339        4.4457024227
  C        16.0671974548       13.7893833565        1.4694848809
  C        15.3819919199       16.5509138781        2.3134552336
  C        17.8525650247       21.0214900576        2.3698501697
  C        17.4591533049       23.9849022368        2.7639575920
  C        21.5779489186       15.2698459254        3.9951619348
  C        19.7662989538       13.7323287665        3.1826967596
  C        20.2190723279       20.7474725031        1.5707959120
  C        18.4300579869       22.4359036933        2.2234984966
  C        14.6603667375        2.1190386577        2.9923360640
  C        14.0233917349       18.4570221722        3.0261432413
  C        17.1878698538       22.6146265366        3.2952928666
  C        15.8382194402       20.6560611619        3.3392985939
  N        17.9965664723        0.5533603909        2.9858877947
  N        16.0721170794        1.5905191131        5.2571255885
  N        16.6019307139       15.2069300338        2.8155522030
  N        17.8417894876       20.9164311019        4.0476060995
  N        18.7535131950       23.5677479415        2.0094068926
  N        17.2453644071       23.5627322383        4.3761263974
  N        19.7263314419       15.1452815560        3.3385690799
  N        20.0640421965        0.8128678287        2.3608747873
  N        14.2143122516       19.7245173870        2.7038436011
  N        19.3462195947       20.3083427875        4.0383164856
  N        20.5391585837       21.8698044565        2.4746004643
  N        14.4861713671       15.3825805623        3.6627560144
  N        15.5291420322       17.9121755698        2.7480448203
  N        20.6967722473       16.5741272043        1.3362169310
  N        15.4595161493       22.2480807029        3.4108400429
  N        16.2237165570       19.4973864692        3.5954812859
  C        23.9695394639       14.4730922152        2.4119239599
  C        22.4025520806       16.1320628114        3.7367883350
  C        25.4256850921       20.7328639677        2.0806946322
  C        25.7550391126       23.4987793432        2.4931834205
  C        28.0382019821       16.2735308215        3.3404496924
  C        27.5821595359       13.8291814378        3.6875433515
  C        27.1664799624       20.4678613548        2.4150870787
  C        25.9988307570       22.0003949951        3.8023328961
  C        22.0056008841        1.2630304431        1.0524389567
  C        21.4344911488       17.7933427500        2.7049796021
  C        24.8017335586       22.0552742846        1.9648449836
  C        23.2919058940       20.5992186153        3.3432202128
  N        25.2279593615        1.3366732281        2.4910296511
  N        22.7190702531        0.4771777234        2.1252626741
  N        23.5495831081       15.9312568902        2.1274769632
  N        25.4888761926       20.6079545166        4.1390059647
  N        26.4556196637       23.1079356072        4.2173609453
  N        24.2337778127       23.7181055833        3.0739123353
  N        26.8176642558       15.0717783714        3.7897210675
  N        27.2545988297        0.5690239087        3.8239613681
  N        21.6255696601       19.3042527135        2.7196040922
  N        26.6596887391       19.1150575828        3.6215026724
  N        27.8290950626       21.7173740955        2.6702993718
  N        22.0159003656       15.0070314313        1.1358504470
  N        22.3090830664       17.5769364084        4.5725846206
  N        27.6032767859       17.9188764676        3.0553859173
  N        22.4438276516       21.6361233706        3.4140298747
  N        23.7030644010       19.2652266817        3.0228691838
     224
 i =       29, E =     -1977.6454304228
  C         1.4029729268        1.5756152827        3.1530827077
  C         0.2888416219        3.4255900835        3.1752444029
  C         3.9653954160        8.3182229495        1.2316406333
  C         4.5625771330       11.6414651063        1.5702274296
  C         6.4683999835        4.2130972668        3.3997341553
  C         5.4453906973        1.7951531718        1.8248965024
  C         5.8336652627        8.3306131621        2.1752939520
  C         4.8360880255        9.8078292524        1.3333151956
  C         0.5315683654       14.5120220166        3.7181142893
  C         1.3266812709        5.6853081747        1.7221099634
  C         3.0064292477        9.9708450980        4.0528143698
  C         1.8484570950        7.9213853978        3.1755569855
  N         3.6534721331       13.2500771454        2.8650774668
  N         2.0657461267       13.4133150733        3.6747636375
  N         2.3352812799        2.8950800991        2.8782541186
  N         4.1704490062        9.1109420180        4.7173514003
  N         5.0818861060       11.2014380627        3.3323558503
  N         2.7925300361       11.5749277085        4.0562860666
  N         5.4534661269        3.3773175013        3.1054494805
  N         6.0083550736       12.3564778802        2.7871853505
  N         0.2350209411        7.1608351733        1.8312214219
  N         5.1346080184        7.1767726654        3.2201447057
  N         6.5412261887        9.0442409749        3.7973087059
  N         0.0053771033        1.9865176674        2.2039220323
  N         1.0238361467        4.2875350943        3.4859688951
  N         6.6646009513        5.1996802410        4.2833863537
  N         1.7142616986        9.4195951523        3.2552362780
  N         2.3967318426        6.7727520568        2.2177032754
  C         8.7649402736        1.3222295834        3.4305871900
  C         7.2373230628        3.4631670736        2.1180580211
  C        11.0319622494        8.4774750981        2.3018348907
  C        11.4335421984       11.5452332765        5.0142495348
  C        13.1671347571        4.1947152092        3.4772711819
  C        12.7660638092        2.0268391500        2.2666631905
  C        12.7717999516        8.0350756220        1.6209930207
  C        11.8795290643        9.8873675657        3.8713776805
  C         8.2009402038       13.2434767761        3.2250409291
  C         7.0542356274        5.0559989048        1.3159722715
  C        10.4870619199        9.8379691042        2.2453754105
  C         9.1836058497        8.3480174960        1.7887029939
  N        11.1850687244       13.1150067759        3.7803036942
  N         9.7761440541       11.6572228734        3.4660342532
  N         9.2500838592        2.5562295768        3.3936465988
  N        10.9986715625        8.2982224153        3.5808481457
  N        12.2452297109       10.9700045110        3.0106730132
  N        10.0073540335       11.1493420289        1.5807368074
  N        12.3418489032        2.9249139665        3.9322968406
  N        13.3027881083       13.1998731132        2.4821254379
  N         7.3093898560        6.7818202456        3.8047557672
  N        11.8610304027        7.1295319101        3.5431784184
  N        13.2447276866        9.6984080100        2.6060857367
  N         6.5537252140        2.1942080984        5.0474206418
  N         8.1561166793        5.2500676182        3.9054003692
  N        13.6216883765        5.3556545097        3.6190138573
  N         8.9185574824        9.6198067565        3.2592426330
  N         9.4774499097        7.9552976300        4.0220680288
  C         2.9189075011       14.4310000563        2.1892235162
  C         0.7494984175       16.0713527280        2.5011963699
  C         3.9195663773       20.1753242697        2.9577004514
  C         4.2457801953       24.1256893712        1.4062479878
  C         6.5166186645       15.9460675851        4.0477705518
  C         5.9288567296       13.8575656102        2.6305463617
  C         5.3997785786       19.8695259506        3.1467753649
  C         4.8263429597       22.8037994423        2.7447419905
  C        -0.1588547711        1.4620452147        4.6809586756
  C         0.2294330446       17.7730148271        0.9153167999
  C         2.8443679138       22.3270833996        3.5702692945
  C         2.0716095711       19.7964643997        2.3547305863
  N         3.5560070635        1.1402499296        2.7871258243
  N         1.7086978384        0.0888539561        3.3240452227
  N         2.1210382771       15.6375460726        3.3693972809
  N         4.2110765404       21.5158293780        3.7220679638
  N         5.0742396663       24.4859621893        3.0991055290
  N         2.9516428390       23.3500263090        4.0893703709
  N         5.3475333898       15.0403054126        3.3276408901
  N         5.8257889543        0.9328074476        3.9277753087
  N         0.4959891207       18.8121478889        3.6701307006
  N         5.0227225447       18.9434731350        1.6102772738
  N         5.9372562470       21.5596773193        3.1947155725
  N         0.2492032235       14.7419145955        2.0671106684
  N         1.1232565013       17.7222244898        4.0115812057
  N         6.3815322157       17.2540241952        1.9571110623
  N         1.1005640822       21.4826835024        2.4363305304
  N         2.4477586504       19.4487914211        4.3319719550
  C         9.5344757570       13.9275924104        3.2822919928
  C         7.8417363332       15.6887577475        2.3993814059
  C        11.2051739564       20.2096612871        1.9307449756
  C        10.9099622456       24.3586056659        4.0436115619
  C        13.3405734694       16.4448166872        3.7920339504
  C        12.5607152017       14.2505377636        2.0250197840
  C        12.6261235499       19.9391671109        2.2434986211
  C        12.0632510220       22.4823628288        2.4388493971
  C         7.4735720180        1.1689571061        1.9893309073
  C         7.5032477881       18.1324913412        4.2147397006
  C        10.3761152258       21.5847675021        2.2689610617
  C         9.1468547426       19.8642707421        2.9286915868
  N        10.6289880356        0.8101108309        3.1556703011
  N         8.4655512835        0.1599915678        2.1317215957
  N         9.2653212404       15.4080362165        2.8482008771
  N        11.0941255334       20.9062223604        4.4071177411
  N        11.9916829505       24.2764927171        3.1552646081
  N         9.7817490162       24.2575822844        1.7870934301
  N        12.2786041419       15.3945502934        2.5276803105
  N        12.7172272061        0.7634879065        3.3227053342
  N         7.4604962990       19.7472934705        3.3315733602
  N        12.3007913837       18.7316301408        2.6774956414
  N        13.0397179064       21.2257152198        2.2409996171
  N         7.2950403825       14.4458841505        2.3701985216
  N         8.4614013743       16.9692640038        3.8801462225
  N        13.3891193542       17.0913761918        1.6610468615
  N         8.6195190838       21.0840731836        3.1879841746
  N         9.6663528657       18.8758944205        2.1140777032
  C        17.0684136674        1.9679059519        2.2082790266
  C        15.4262320739        3.8369504560        2.6925594868
  C        17.9865968383        8.0506657214        2.5122409611
  C        18.9057698096       12.0952090247        2.8847830886
  C        21.5715490172        3.5219330978        3.7205148602
  C        19.6052398517        1.7697515652        3.3019703853
  C        19.8592297144        7.7409186196        2.7910770110
  C        17.8560347178        9.5984127821        2.6947095416
  C        14.7713832691       14.1111743682        2.8089473130
  C        15.6622552129        5.1222676395        2.1812770237
  C        16.7502398666       10.5589165274        3.1011658162
  C        16.5958653335        7.5300461199        2.6250011232
  N        18.2300298376       13.4948503478        3.1707219132
  N        16.0791218542       12.3535048821        2.0450755167
  N        16.5910849916        3.4091883604        1.6494266808
  N        18.0248223817        8.0545411938        3.8227415093
  N        19.2664124058       10.8829926186        3.2629023838
  N        17.3151253248       11.9913222642        2.9875493815
  N        19.4615495503        2.7095888757        2.6973022031
  N        20.5368248266       12.7765363292        3.8410323217
  N        14.2978934643        6.4479795115        2.9040678484
  N        19.2315687532        6.5281888222        2.3676737949
  N        20.2944499601        9.0790512477        2.6373877642
  N        14.6371857606        3.1250409768        1.6132348739
  N        15.7693027959        5.0554855123        3.6019226036
  N        20.7134693567        4.8830726630        3.3382970780
  N        15.9324497417        9.3076304102        3.8709918696
  N        16.6282179048        6.4298898148        4.8552164623
  C        23.7705179705        1.6019801730        2.9680194874
  C        22.2643699298        3.6780271102        1.6053299573
  C        25.5277836546        7.7833232142        2.8738493846
  C        24.5228676736       11.6773833141        1.5727346057
  C        27.5311606334        4.4768378629        2.2829647241
  C        27.1264933867        1.6832562235        2.8690077052
  C        26.6346997566        7.5559671624        2.3112105689
  C        26.2751731638       10.2136691708        3.7333795250
  C        21.3088957754       13.7942435338        3.9760659152
  C        22.0676730927        5.9871830226        3.4441838057
  C        24.4010386545       10.5868364920        2.2218047388
  C        23.5073914467        7.8362988786        1.6245787490
  N        25.2192632667       13.2436724256        2.6626546907
  N        23.3557431279       13.5715190991        3.9595152612
  N        23.9275841287        3.0504232856        3.5288639859
  N        24.9610394702        9.0942763798        2.9327698181
  N        26.0788499242       11.7903914547        3.0885842277
  N        24.4935008847       11.5736598664        3.5462076371
  N        27.2973582303        3.2331413415        3.0821525632
  N        27.5930892471       12.5380253893        3.0242260420
  N        21.7183465793        7.3544969725        3.2229204175
  N        26.6211542284        6.1152722969        2.9240605407
  N        27.2245775003        8.7903254110        2.7735835253
  N        21.8518005603        1.7940573002        3.3278325647
  N        22.8036676491        4.8044967856        2.1795879198
  N        27.9990191588        5.8253133163        3.3208588847
  N        22.8704955421        9.2316477446        1.2860927167
  N        23.5498311313        7.3530163659        4.4152195624
  C        16.0619041239       13.8192668372        1.2826641402
  C        15.4203985192       16.5362298424        2.3182635551
  C        17.8385940638       20.9884483237        2.5080742600
  C        17.4479886998       23.9673552631        2.7645887515
  C        21.5750201311       15.2193982098        4.0379815024
  C        19.7367576711       13.6920746187        3.2598392775
  C        20.2044682853       20.7648608545        1.6042857900
  C        18.4668721712       22.4576076439        2.1825235187
  C        14.6743116050        2.1401498508        2.9332935266
  C        14.0176338320       18.4293881117        3.0682131979
  C        17.2107966780       22.5982654388        3.2865072903
  C        15.8529399700       20.6541688229        3.4132595202
  N        17.9987849258        0.5595566900        3.0243386740
  N        16.0651887639        1.5990356169        5.2170802436
  N        16.6308546802       15.1891552785        2.7975986902
  N        17.8614039005       20.8907698842        4.0228734480
  N        18.7801239622       23.5603648098        2.0630846431
  N        17.2767910322       23.5634320333        4.3765122417
  N        19.7037570522       15.1646288641        3.3351019057
  N        20.0556855740        0.8304241179        2.3852428108
  N        14.2120837183       19.7307107094        2.7300346857
  N        19.3150588598       20.2538546218        4.1563137501
  N        20.5778312518       21.8826638623        2.3646722872
  N        14.4914149488       15.3869712706        3.6471074662
  N        15.5090392198       17.8897162201        2.7750268627
  N        20.6860786468       16.5445442970        1.2815578036
  N        15.4742396600       22.2435452966        3.4786136080
  N        16.2315960173       19.4401487440        3.5867057121
  C        23.9482699165       14.4824991720        2.3963404655
  C        22.3637245043       16.1037794550        3.7682985827
  C        25.4279921110       20.7335845680        2.1502105785
  C        25.7730517755       23.4896734479        2.5611337599
  C        28.0190646398       16.2677705011        3.2818424427
  C        27.5861906349       13.8224513320        3.7195370620
  C        27.1556374695       20.4998255292        2.4104206046
  C        26.0284963003       21.9975796853        3.8414142960
  C        22.0269518268        1.3079477482        1.0713823105
  C        21.4063668712       17.7711276522        2.7124756003
  C        24.8214109574       22.0818021319        1.9553050681
  C        23.2962252868       20.5901001029        3.3984691809
  N        25.2610158837        1.3587886355        2.5127774960
  N        22.7237661786        0.4946293460        2.1094949893
  N        23.5448852458       15.9150863945        1.9666766901
  N        25.4724459847       20.6216172651        4.1018597705
  N        26.4480372548       23.1453461702        4.2531438256
  N        24.2727591402       23.7054908114        3.0225418435
  N        26.8234288929       15.0344474670        3.8689729476
  N        27.2649675886        0.5204879486        3.9733428938
  N        21.5963224171       19.3076809070        2.7258558102
  N        26.6453543271       19.0993495147        3.5665940940
  N        27.8619476134       21.7023971675        2.7024603648
  N        21.9648135987       14.9928039078        1.1708043703
  N        22.2513427230       17.5569358387        4.5255812813
  N        27.6253487205       17.8948809849        3.1158074068
  N        22.4552733288       21.6185234465        3.4630365863
  N        23.7137607949       19.2361150125        3.0997807535
     224
 i =       30, E =     -1979.9239628287
  C         1.3782663046        1.5699363185        3.0672965858
  C         0.2867012527        3.4087705568        3.1381456729
  C         4.0084958672        8.2976686004        1.1425725623
  C         4.6106004888       11.6311007310        1.5871845841
  C         6.4978172586        4.2185780175        3.3965263664
  C         5.4595266407        1.7947113482        1.8088880930
  C         5.8194881720        8.3841478202        2.2422936586
  C         4.7851840416        9.8107320388        1.3281033550
  C         0.4741568330       14.5620356516        3.6651642983
  C         1.3659253302        5.6698327616        1.7770080716
  C         2.9987756684        9.9328878450        4.1608527787
  C         1.8207968362        7.9038259004        3.1435331004
  N         3.6314315705       13.3131167214        2.7710480018
  N         1.9987289233       13.3018311153        3.6556465325
  N         2.3253104661        2.8729834004        2.8599348877
  N         4.1507657749        9.0878875809        4.6505454788
  N         5.0918401951       11.2012034591        3.3236435451
  N         2.7718578388       11.5752209698        3.9724949684
  N         5.5238805265        3.3427803038        3.1710431138
  N         6.0141163036       12.3083148271        2.8208494259
  N         0.2201647926        7.1384848306        1.8329239178
  N         5.1368990957        7.1453689288        3.1904107344
  N         6.5153331487        9.0718271036        3.8239306616
  N        -0.0012253055        2.0001859072        2.1577611208
  N         1.0020047375        4.2636450884        3.4413985836
  N         6.6819757154        5.2334879674        4.2635478770
  N         1.7039041636        9.3936710895        3.2877777202
  N         2.3977384473        6.7583760195        2.2050205514
  C         8.8126816980        1.3840241173        3.4940647592
  C         7.2489666171        3.4754112415        2.0287111677
  C        11.0291274377        8.4500207652        2.2681796442
  C        11.4859618238       11.4947556343        4.9757788419
  C        13.1894739367        4.1488690030        3.5200561081
  C        12.8220561869        2.0660908522        2.2267540390
  C        12.7429389568        8.0041447427        1.5705735488
  C        11.8822778868        9.8724543924        3.9234101885
  C         8.1431919978       13.2278887998        3.2425392884
  C         7.0302329887        5.1147923650        1.3566750315
  C        10.4789246462        9.8262179806        2.3041565730
  C         9.1803276645        8.4132441998        1.8546708654
  N        11.1687859885       13.0757247667        3.7951253311
  N         9.7252373100       11.6797534769        3.5702639643
  N         9.3008696945        2.5951015732        3.4121992873
  N        11.0032594654        8.2845993961        3.6121991719
  N        12.2994346400       10.9479538512        3.0672274384
  N        10.0112966162       11.1435215987        1.6051382191
  N        12.3731063613        2.9160346938        3.9553086073
  N        13.3162586666       13.1958022294        2.3897383277
  N         7.2619342666        6.8246653299        3.8945044760
  N        11.7984722165        7.1184840381        3.5221809018
  N        13.1915445724        9.6266173773        2.6500222520
  N         6.5521757653        2.2189528294        5.1280894470
  N         8.0855216037        5.2427750963        3.9485095100
  N        13.6219745512        5.3294168027        3.4547578724
  N         8.9063115671        9.6391298430        3.3173617993
  N         9.4340298241        8.0025408619        4.1085886059
  C         2.8877701415       14.4202764050        2.2008997582
  C         0.7755297561       16.0826715501        2.5126774231
  C         3.9347811002       20.1701164323        3.0276151239
  C         4.2886980466       24.1071386003        1.3365580068
  C         6.5237704740       15.9707290372        4.0048744496
  C         5.9223255516       13.8642942623        2.6350287143
  C         5.3752052119       19.8663167973        3.1916115799
  C         4.8084955938       22.7893484299        2.7398845197
  C        -0.2284625388        1.4855562803        4.7166799237
  C         0.2462833125       17.7848566828        0.7414057542
  C         2.7988989771       22.2838918440        3.6212642723
  C         2.0901009234       19.7402277454        2.3813923104
  N         3.5634058580        1.1148404744        2.7917677785
  N         1.6796679878        0.1220614700        3.2944637444
  N         2.1406560085       15.6344010939        3.4179545007
  N         4.1811302534       21.5471766732        3.6608242966
  N         5.0472083401       24.4814020934        3.1304300029
  N         2.9325215228       23.3964226366        4.1209793163
  N         5.3846590763       15.0905494334        3.3037565653
  N         5.8208684433        0.9556974697        4.0095141107
  N         0.5061080921       18.7850014261        3.6823479207
  N         5.0001829210       18.9270133763        1.6979994961
  N         5.9084788045       21.5588746450        3.2189873568
  N         0.2298485489       14.7709266023        2.1150786417
  N         1.1360760203       17.7568091453        4.0554563643
  N         6.3587487159       17.2651607820        1.9575032311
  N         1.0503453125       21.4258460218        2.4083071652
  N         2.4810281490       19.4137149323        4.3174634568
  C         9.5048177645       13.9155366539        3.3002808860
  C         7.8534064355       15.6784666954        2.5565254740
  C        11.2077275541       20.1932287572        2.0455652780
  C        10.9043883402       24.3439605878        4.0698048381
  C        13.3728250176       16.4638637391        3.8813585228
  C        12.5210565295       14.2669669750        2.0189426337
  C        12.6133283305       19.9686811274        2.1558845168
  C        12.1006389818       22.5060929381        2.3797665043
  C         7.4749891426        1.1500300022        1.8681674883
  C         7.4928599469       18.1270166682        4.2609248554
  C        10.3728050517       21.5111448230        2.1882691771
  C         9.1561077960       19.8299273632        2.9011888798
  N        10.6405576082        0.8381842519        3.1148368241
  N         8.5078401171        0.2316749253        2.0913145525
  N         9.2328508566       15.3707108253        2.8611416813
  N        11.1145150658       20.9195877291        4.3921317652
  N        11.9952234552       24.3341025241        3.0755049623
  N         9.8144492240       24.2348996211        1.7759336236
  N        12.3027247372       15.3918470168        2.4912764688
  N        12.7191713856        0.7370358345        3.3712086689
  N         7.4755994641       19.7378384693        3.3402573581
  N        12.3083062507       18.7159952812        2.5423309155
  N        13.0587122041       21.2284038724        2.1217995466
  N         7.2984090018       14.4364920350        2.3675237415
  N         8.4329760305       16.9790891640        3.9624152075
  N        13.4291090589       17.0707049201        1.6504134302
  N         8.5591861062       21.0969101384        3.1739235287
  N         9.6770321875       18.8156256059        2.1240014812
  C        17.1166390909        1.9307252133        2.1162574561
  C        15.4295588289        3.7932077335        2.6671439661
  C        18.0079208686        8.0238486888        2.5639273229
  C        18.9089843273       12.1233249904        2.9370435900
  C        21.5672371423        3.5166923941        3.7230340811
  C        19.6126413644        1.8107742084        3.4021945485
  C        19.8902004280        7.7625638264        2.8010755674
  C        17.8235571911        9.5852879331        2.7227345135
  C        14.7286604280       14.0982607717        2.7230532024
  C        15.7513977083        5.1280532303        2.2037318667
  C        16.7115608456       10.5717981963        3.0575705824
  C        16.6321215349        7.5754585529        2.6489463578
  N        18.2302472985       13.5284805287        3.2467027940
  N        16.0616534438       12.3230908910        1.9326781589
  N        16.5660813865        3.3607975939        1.5462907409
  N        17.9929564360        8.0275861052        3.8446058803
  N        19.2193394057       10.8745674118        3.1934107488
  N        17.3173573111       11.9917006720        2.9506992280
  N        19.4553640423        2.6890210714        2.6326584212
  N        20.5572594338       12.7815129260        3.9090388712
  N        14.3416611960        6.4561743169        2.9263453615
  N        19.2761039832        6.5240284774        2.2047049392
  N        20.2978848551        9.0718349192        2.5294796959
  N        14.6481497099        3.0483992873        1.5816992551
  N        15.7525867126        5.0208397564        3.7018794646
  N        20.7128884764        4.8791082078        3.2179817116
  N        15.9422978636        9.3072883811        3.9972434449
  N        16.6248524720        6.4380178526        4.7831341470
  C        23.7512827187        1.5666879660        2.9683644578
  C        22.2538362578        3.6859288949        1.6050968898
  C        25.4819387270        7.7392693577        2.9389557901
  C        24.4934959986       11.6686422033        1.5790803143
  C        27.5345408096        4.4825788116        2.3190607601
  C        27.1107819821        1.7128970617        2.8721332994
  C        26.6295679495        7.6112502041        2.3838191832
  C        26.2842774886       10.2664311879        3.7137135615
  C        21.3241974818       13.7909568917        3.8757959938
  C        22.0918525020        5.9833560576        3.5135095702
  C        24.4113711231       10.5749562546        2.1720811467
  C        23.5113746538        7.8086308228        1.5734181876
  N        25.1591134414       13.3027024403        2.5606410035
  N        23.3840598628       13.5866365873        3.9842835629
  N        23.9130067801        3.0071895815        3.5764297869
  N        24.9714767614        9.0889883591        2.8811684526
  N        26.1148435868       11.8465653385        3.1552645767
  N        24.5021686713       11.5866288294        3.4830670773
  N        27.3221704047        3.2306683158        3.0931792994
  N        27.5640569672       12.5415062235        3.0937153362
  N        21.7123778682        7.3711211804        3.1568604077
  N        26.6259959662        6.1471314726        2.9428729744
  N        27.2127228549        8.8161114262        2.7736983519
  N        21.8655272717        1.7998565261        3.2429197346
  N        22.8216980995        4.8184068023        2.0514641359
  N        27.9891612402        5.8056454912        3.2906887661
  N        22.8883882383        9.2364775988        1.1044046550
  N        23.5365989853        7.3713580131        4.3799455466
  C        16.0554772896       13.8350557056        1.1203853528
  C        15.4670644474       16.5229906095        2.3262830742
  C        17.8486522225       20.9839637378        2.6594986599
  C        17.4187480691       23.9632836345        2.7759164280
  C        21.5861215476       15.2089975815        4.0693636590
  C        19.7329530542       13.6647609245        3.3520503104
  C        20.2009705807       20.7894156890        1.6578071801
  C        18.5178995120       22.4676243214        2.1502593849
  C        14.7248010849        2.0758560266        2.8660662301
  C        14.0389466694       18.4257441676        3.1306973232
  C        17.2262179121       22.5912674348        3.2793965841
  C        15.8884842243       20.6981576410        3.5140834795
  N        18.0081032495        0.5827194462        3.0504026489
  N        16.1026205987        1.5115529527        5.1331637830
  N        16.6661062932       15.1535068380        2.7911671546
  N        17.8721010519       20.8910688884        4.0179169743
  N        18.7798533256       23.5548980927        2.1033094958
  N        17.3077394979       23.5776096919        4.3646053020
  N        19.6840820393       15.2055944333        3.3569895876
  N        20.0067153596        0.8246434739        2.4163227375
  N        14.2219270738       19.7861234425        2.7799598036
  N        19.2938304822       20.2061326461        4.2657928427
  N        20.6317351087       21.8937545673        2.2401599606
  N        14.5022032489       15.3871316711        3.6167746902
  N        15.5063924196       17.8841410693        2.8103730797
  N        20.6988654420       16.5799124607        1.2393797037
  N        15.4730319093       22.2802712182        3.5399659225
  N        16.2651866901       19.4424028721        3.5697540802
  C        23.9520351059       14.5343990729        2.3840224769
  C        22.3240146298       16.1120955009        3.7940558172
  C        25.4482444045       20.7576675084        2.2407400829
  C        25.7796882243       23.4310890302        2.6294918187
  C        27.9864188896       16.2865590675        3.1868823287
  C        27.5809452045       13.8557480771        3.7410249137
  C        27.1704386292       20.5429211804        2.4244431638
  C        26.0570644375       22.0046790719        3.8674349147
  C        22.0151048969        1.3341641544        1.1053051447
  C        21.4017083124       17.8005584461        2.7208920607
  C        24.8231399125       22.1046080956        1.9847871300
  C        23.3211731761       20.6268021523        3.4433135575
  N        25.2557578621        1.3273205800        2.5437415561
  N        22.7024548438        0.4774493436        2.1325496099
  N        23.5553551715       15.9330699797        1.8043931663
  N        25.4412311839       20.6596543882        4.0287976269
  N        26.4660061174       23.2019690377        4.2899437071
  N        24.2987358619       23.6575793008        2.9681922693
  N        26.8108122197       15.0333593643        3.9744412981
  N        27.2467697062        0.4784361560        4.1733428938
  N        21.5983370554       19.3611400159        2.7360661130
  N        26.6597493076       19.1065234577        3.4978517808
  N        27.8964780506       21.6991000750        2.7278943509
  N        21.9095709933       14.9748322901        1.2076061255
  N        22.2082754304       17.5775275953        4.4570712924
  N        27.6129718959       17.8869944305        3.1940617375
  N        22.4488800664       21.6345241703        3.5135324383
  N        23.7396685750       19.2640886888        3.1752227815
     224
 i =       31, E =     -1982.1187081597
  C         1.3893264061        1.6246433584        2.9757881915
  C         0.3061244107        3.4370669562        3.0866141637
  C         4.0659202838        8.3192027396        1.0759451224
  C         4.6631780540       11.5600784490        1.5880515849
  C         6.4987100257        4.2100420923        3.3804592801
  C         5.4749153707        1.8332764017        1.8138034873
  C         5.8670281824        8.3723417567        2.3090529119
  C         4.7872342652        9.7538320167        1.3505903369
  C         0.4325168662       14.6128749447        3.6227564573
  C         1.3971109639        5.6415504973        1.8198693744
  C         2.9800974398        9.9119309137        4.2453058229
  C         1.8067908109        7.8882923395        3.0942690676
  N         3.6281777667       13.3060518080        2.6828298841
  N         1.9538539325       13.1902318457        3.6189261742
  N         2.3331127803        2.9087997908        2.8367287025
  N         4.1252987998        9.0964792654        4.4990238162
  N         5.1098889353       11.1468447476        3.2989282459
  N         2.7381040982       11.5758403738        3.8851403401
  N         5.5383298475        3.3410131613        3.2284909898
  N         6.0130826734       12.2981071079        2.8616802083
  N         0.2138066372        7.1071332920        1.8498555941
  N         5.1534562588        7.1275872242        3.1726316257
  N         6.5574884195        9.0281610213        3.8346001266
  N         0.0222443047        2.0266601527        2.0987354411
  N         1.0293318040        4.3018868927        3.4069337815
  N         6.6537653645        5.2529403898        4.2098644118
  N         1.6969337975        9.3665417404        3.3143383016
  N         2.4145763707        6.7598926108        2.2080584827
  C         8.8175457029        1.3932253355        3.5505444129
  C         7.2365236312        3.4778156341        1.9602511870
  C        11.0261925144        8.4488081829        2.2616476659
  C        11.5426586495       11.4955798197        4.8848858954
  C        13.1644780384        4.0913851648        3.5538488264
  C        12.8389243150        2.0739821626        2.2024335374
  C        12.7162195618        8.0690614764        1.5536802936
  C        11.8783830972        9.8959575507        3.9797957357
  C         8.1048682053       13.2217607468        3.2712919439
  C         6.9941538687        5.1272886899        1.3639726365
  C        10.4657949615        9.8301046767        2.3474656773
  C         9.2186620869        8.4225512758        1.9209296234
  N        11.1913600080       13.0683223316        3.7964428014
  N         9.7100359831       11.7398212025        3.6739110246
  N         9.2916260252        2.5777785280        3.4207143245
  N        11.0100850193        8.2992547694        3.6385200060
  N        12.3431998867       10.9600093298        3.1084602331
  N        10.0447980123       11.1646209717        1.6542541319
  N        12.3547743269        2.8781489630        3.9394686544
  N        13.3024204181       13.1672854560        2.3205556362
  N         7.2857701377        6.8114764927        3.9724160619
  N        11.7626903282        7.1729413012        3.4866717358
  N        13.1655070913        9.6508537479        2.6854318702
  N         6.5266379746        2.2336026341        5.2094494022
  N         8.0246383232        5.2190323714        3.9898133105
  N        13.6236057759        5.2859466209        3.2969552444
  N         8.9182778996        9.5963671850        3.3730453163
  N         9.4219912623        8.0042504239        4.1829844798
  C         2.8819015355       14.4031299139        2.2414408909
  C         0.7905748682       16.1030260373        2.5180134086
  C         3.9694283871       20.1544226353        3.0988469353
  C         4.3173630392       24.1317449496        1.3040284800
  C         6.5232278691       15.9954296731        3.9380312041
  C         5.8982576103       13.8734594350        2.6326358506
  C         5.3633932220       19.8702591552        3.2314508927
  C         4.8341380234       22.8163292971        2.7270098148
  C        -0.2648924110        1.5120626420        4.7455437534
  C         0.2509355126       17.8439134991        0.6567601766
  C         2.8702836837       22.2271912628        3.6698688316
  C         2.1489384943       19.7701836173        2.4252576227
  N         3.5833001521        1.1314793725        2.7876207016
  N         1.7063828440        0.1777478471        3.2529640105
  N         2.1486825110       15.6312757769        3.4624279971
  N         4.2429730424       21.5473388808        3.6024658184
  N         5.0119095587       24.5157341637        3.1582601790
  N         2.9392378339       23.4283176531        4.1539285263
  N         5.3937393387       15.1449926840        3.2794279555
  N         5.7813907288        0.9730357855        4.0656300754
  N         0.5600297448       18.8288692221        3.6741153844
  N         5.0048054007       18.9005032538        1.8031058059
  N         5.9016219101       21.5616136839        3.2417081892
  N         0.2089100823       14.7977549330        2.1455829559
  N         1.1110213290       17.8020480173        4.0894716174
  N         6.3701941457       17.2908852262        1.9625438619
  N         1.0887765908       21.4499832043        2.3914144169
  N         2.5113512385       19.4108206711        4.2947099798
  C         9.5138570744       13.9251798579        3.3112697182
  C         7.8490577568       15.6717819986        2.7173503574
  C        11.2143568448       20.1574891624        2.1542721433
  C        10.8757338783       24.2970601860        4.0582769268
  C        13.3876155501       16.4466677517        3.9546203642
  C        12.4988207133       14.3205654418        2.0248164599
  C        12.5776541458       19.9368987820        2.0682388579
  C        12.1117948981       22.4662828338        2.3315132265
  C         7.4480706151        1.1313458574        1.7549433396
  C         7.5138615793       18.1312914699        4.2936166140
  C        10.3712493237       21.4584940096        2.1102553819
  C         9.1718729894       19.7997282846        2.8708751826
  N        10.6127929097        0.8320294755        3.0690463481
  N         8.5158797247        0.2633997235        2.0584972425
  N         9.2061274878       15.3518336878        2.8904489325
  N        11.1005651980       20.8945631550        4.3622957644
  N        11.9568969300       24.3161144632        3.0289095294
  N         9.7995609172       24.2277693559        1.7511352959
  N        12.2649674110       15.4231696045        2.4257933060
  N        12.6991153152        0.6966326296        3.4232696847
  N         7.4847315986       19.7402177873        3.3560479585
  N        12.3010966221       18.6477421892        2.4157142490
  N        13.0605703184       21.1686174805        2.0182902482
  N         7.2906309289       14.4279323510        2.3710200155
  N         8.4432730552       16.9957268392        4.0328625601
  N        13.4162692785       17.0155388334        1.6526345284
  N         8.5245308670       21.1013724813        3.1649423294
  N         9.6861383447       18.7663288390        2.1337834212
  C        17.1735088968        1.9310491153        1.9945824442
  C        15.4204314036        3.7950124846        2.6321470923
  C        18.0057699403        8.0181678863        2.5737662870
  C        18.9011383951       12.1105783906        2.9777371873
  C        21.5918938372        3.5505519431        3.7085288863
  C        19.6459389454        1.8802159038        3.5019912209
  C        19.9039686884        7.7794153344        2.8017851724
  C        17.7976461114        9.5752550544        2.7420998216
  C        14.6735712795       14.0462577433        2.6296245191
  C        15.8028088922        5.1436340022        2.2421401139
  C        16.6901094854       10.5702313972        3.0204153225
  C        16.6467013942        7.6065114938        2.6731261545
  N        18.2115486659       13.5188952315        3.3312015160
  N        16.0630017748       12.3096402268        1.8634843930
  N        16.5280413085        3.3470772249        1.4603088366
  N        17.9668788879        8.0117780723        3.9148401628
  N        19.1802679518       10.8653089446        3.1393812158
  N        17.3050841124       11.9809403799        2.9164573782
  N        19.4809367778        2.7143943421        2.5780357533
  N        20.5527587460       12.7899187790        3.9596384667
  N        14.3471334233        6.4842836421        2.9404595609
  N        19.2969416885        6.5375503201        2.0455689676
  N        20.2922550143        9.0637595901        2.4133653870
  N        14.6292993848        3.0132087309        1.5648957378
  N        15.7342690242        5.0347564436        3.8125332213
  N        20.7611435799        4.9257694360        3.1053968005
  N        15.9701973685        9.2945349993        4.0752528857
  N        16.6125693388        6.4423991649        4.7269013482
  C        23.7424814630        1.5884960837        2.9711188401
  C        22.2430519646        3.6822175531        1.6193190161
  C        25.4748091261        7.7053304214        3.0087813310
  C        24.4528659236       11.6432879040        1.5904327068
  C        27.5668139320        4.4826364296        2.3699117123
  C        27.1083978553        1.7488508948        2.8791480610
  C        26.6265173398        7.6406328976        2.4742488883
  C        26.2694743941       10.2717916165        3.6748498265
  C        21.3359206729       13.7761694647        3.7640129702
  C        22.1581563453        6.0043109318        3.5822434965
  C        24.3929456563       10.5702566461        2.1465363154
  C        23.5311307560        7.7779295654        1.5195622357
  N        25.1209559954       13.3317336775        2.4708448170
  N        23.4256312098       13.6011116785        4.0018848387
  N        23.9298505408        3.0233885381        3.5979029924
  N        24.9454781789        9.0723927587        2.8322626153
  N        26.1009429584       11.8416199900        3.2309188148
  N        24.4651492687       11.6088142975        3.4218078513
  N        27.3634411172        3.2377264805        3.1263630107
  N        27.5303342751       12.5859753658        3.1620946273
  N        21.7194999529        7.4123779079        3.0898593951
  N        26.6402186903        6.1404006063        2.9527196951
  N        27.2005868844        8.8198085516        2.7771513439
  N        21.8868142609        1.7970231661        3.1875007183
  N        22.8556238764        4.8073030199        1.9372777943
  N        27.9880141654        5.7808454652        3.2557653142
  N        22.8987861152        9.2219529787        0.9872674182
  N        23.5515548267        7.3951086725        4.3508462197
  C        16.0611460892       13.8689588316        1.0519972285
  C        15.4681957869       16.4845322919        2.3283023144
  C        17.8270446281       20.9814658155        2.7811172810
  C        17.3737728002       23.9670850403        2.7962496390
  C        21.5702260774       15.1772698618        4.0857819001
  C        19.7070986436       13.6306493017        3.4350143470
  C        20.2260690141       20.7937336633        1.7117883642
  C        18.5471794766       22.4331720593        2.1274109543
  C        14.7322320834        2.0551829861        2.8099760186
  C        14.0185742596       18.3626059949        3.2014371508
  C        17.1936302103       22.5732210773        3.2722124971
  C        15.9015993216       20.6903950674        3.6199924290
  N        18.0269674874        0.6260574291        3.0573011536
  N        16.1265593548        1.5121312040        5.0562845471
  N        16.6906546447       15.1452124053        2.7962840583
  N        17.8329954722       20.8918277813        4.0418593053
  N        18.7403533184       23.5247663507        2.1115023893
  N        17.3197797379       23.5928408156        4.3446483346
  N        19.6139187417       15.2318122782        3.4006224048
  N        19.9826233810        0.8232924650        2.4448595488
  N        14.2069569966       19.7672583025        2.8511497596
  N        19.2727451810       20.2123554083        4.3170912382
  N        20.6777681319       21.8820115471        2.1274593423
  N        14.4837735950       15.3448065560        3.5788065048
  N        15.4710667656       17.8544905295        2.8454328832
  N        20.7033413486       16.5961559739        1.2356279750
  N        15.4386043088       22.2656197784        3.5780272008
  N        16.2833675038       19.4141075498        3.5429776417
  C        23.9729091212       14.5876945344        2.3776988691
  C        22.3073639407       16.1086227897        3.8110315350
  C        25.4417949074       20.7309965453        2.3257676984
  C        25.7755426738       23.4146220716        2.6845024698
  C        27.9659420818       16.3285565872        3.0789029794
  C        27.5675851960       13.9384048802        3.7503591129
  C        27.1738603796       20.5777748889        2.4546010330
  C        26.0439934881       22.0271655044        3.8810636447
  C        22.0392290141        1.3461066119        1.1411744670
  C        21.4130418726       17.7699242702        2.7160703077
  C        24.8398752019       22.1260481114        2.0245338060
  C        23.3317622504       20.6410684494        3.4640293465
  N        25.2457970679        1.3335870966        2.5762603801
  N        22.7456323480        0.4602371340        2.1798723808
  N        23.6063825372       15.9522070688        1.6816503040
  N        25.4041152443       20.6549859028        3.9480466673
  N        26.4735092555       23.2766483408        4.3372195406
  N        24.3244850831       23.6178190666        2.9165976044
  N        26.7934219276       15.0847908800        4.0844320865
  N        27.2405685258        0.4440472871        4.3733428938
  N        21.6111313457       19.3488560504        2.7419344241
  N        26.6808666686       19.0965309202        3.4349550594
  N        27.8779283001       21.6975646441        2.7441418479
  N        21.8494052967       14.9367206519        1.2269024792
  N        22.2166122961       17.5869058296        4.4164361707
  N        27.5964032432       17.9054383042        3.2760955182
  N        22.4699571718       21.6325514566        3.5553023229
  N        23.7324822122       19.2575479098        3.2273072118
     224
 i =       32, E =     -1984.1877668237
  C         1.4076117664        1.6202683675        2.8610421579
  C         0.3225661509        3.4641250621        3.0194196491
  C         4.0965264488        8.3896956367        1.0238725050
  C         4.6842546905       11.5233667631        1.5733807161
  C         6.5010128758        4.1612065621        3.3481789264
  C         5.4859665045        1.8788269678        1.8381817481
  C         5.9025607739        8.4166686577        2.3933265746
  C         4.7494655854        9.8125485854        1.3866775914
  C         0.3887131888       14.6662797948        3.5894017256
  C         1.4020914285        5.6473830441        1.8664174579
  C         2.9745927499        9.9424447163        4.3165657196
  C         1.7897923815        7.9437437320        3.0136570341
  N         3.6177495508       13.3103221358        2.5942451806
  N         1.9091077702       13.0863200966        3.5578786591
  N         2.3059083849        2.8882231459        2.8010956334
  N         4.0913887554        9.1491166328        4.2990238162
  N         5.1099233388       11.2052892032        3.2573045764
  N         2.6886402942       11.6136249788        3.7979921056
  N         5.5213563245        3.3389885147        3.2851584055
  N         6.0034680913       12.3129967495        2.9130905603
  N         0.2080624323        7.1182081742        1.8736552961
  N         5.1540500379        7.1616265029        3.1574366620
  N         6.5346828682        9.0456648984        3.8453506172
  N         0.0334145392        2.0611178541        2.0197746678
  N         1.0351291663        4.3592940202        3.3690286140
  N         6.6724746637        5.2358892996        4.1209510508
  N         1.6989516532        9.4111017757        3.3434217815
  N         2.3945192217        6.7839543524        2.2318628113
  C         8.8340483102        1.3551859786        3.6050696638
  C         7.2540785088        3.4945089051        1.8969643441
  C        11.0511887467        8.4140921264        2.2796531365
  C        11.5649455315       11.4887092024        4.7585834758
  C        13.1500664723        4.0850049247        3.5902698148
  C        12.8857732957        2.1450234213        2.2003014419
  C        12.6769652653        8.1239588018        1.5571505104
  C        11.8664634616        9.8879456420        4.0611695907
  C         8.0919024159       13.1921830277        3.3120822946
  C         7.0011242454        5.1391166694        1.3774034114
  C        10.4315127128        9.7703119982        2.3825817057
  C         9.2615909140        8.3789807129        1.9829415652
  N        11.2114986927       13.0487541658        3.7898500926
  N         9.7059899604       11.7396626578        3.7996548881
  N         9.2771380681        2.5049992929        3.4270853556
  N        11.0224130196        8.2872870462        3.6595671059
  N        12.3303037962       10.9303918016        3.1339175332
  N        10.0749272935       11.1329766393        1.7301409671
  N        12.3502309400        2.8967863611        3.8817875929
  N        13.3301946121       13.0967058243        2.2605175049
  N         7.2892959197        6.8072920652        4.0500364441
  N        11.7469704243        7.1761620796        3.4596434326
  N        13.1329404412        9.6606099225        2.7218887972
  N         6.5297244657        2.2634754983        5.2723499274
  N         8.0310516552        5.2070709167        4.0434035482
  N        13.6037138558        5.2818818986        3.1170488553
  N         8.8937668597        9.4874782711        3.4309332814
  N         9.4268587402        7.9831227737        4.2578834588
  C         2.8727803547       14.3931961860        2.3116762261
  C         0.8486421716       16.1067390344        2.5220304470
  C         3.9430142167       20.1357218930        3.1846484737
  C         4.3570803521       24.0954585753        1.2780053025
  C         6.5117183358       16.0016822718        3.8503343017
  C         5.8581001848       13.8814335463        2.6221352114
  C         5.3397346139       19.8707072120        3.2716737618
  C         4.8406295053       22.7850944441        2.7046335405
  C        -0.2601565604        1.5308676356        4.7748088659
  C         0.2902541719       17.8655808274        0.6415419300
  C         2.8867772897       22.0975944537        3.7376460996
  C         2.1577033389       19.7824278857        2.4894141464
  N         3.6191806494        1.0949238092        2.7676797903
  N         1.7515372166        0.1447713174        3.2034955425
  N         2.1937530468       15.6185848868        3.5045327971
  N         4.2568757088       21.5215785478        3.5461408826
  N         4.9837318208       24.4810602819        3.1902387085
  N         2.9583872806       23.3887714961        4.1714833668
  N         5.3698479503       15.1988801781        3.2518675746
  N         5.7521768207        1.0271729008        4.1137800350
  N         0.5873826720       18.8374464302        3.6407830810
  N         4.9788202766       18.9082135523        1.9207195315
  N         5.8981384404       21.5429242150        3.2590943629
  N         0.2276891055       14.8157396428        2.1702754580
  N         1.1223306440       17.8238627197        4.1322730218
  N         6.3672839361       17.3153715541        1.9810269536
  N         1.0463375368       21.4536976232        2.3622854783
  N         2.4884410397       19.3856861359        4.2577012435
  C         9.5061378659       13.9230019344        3.3127750772
  C         7.8267199494       15.6719249566        2.8988302244
  C        11.2515795519       20.1265978628        2.2761078842
  C        10.9180593131       24.2642213374        4.0147394567
  C        13.4286512804       16.4340852088        4.0188746941
  C        12.5063669438       14.3101215539        2.0471815450
  C        12.5852351261       19.9589443520        1.9550663001
  C        12.1052215216       22.4337160538        2.2835649002
  C         7.4465775980        1.1336483088        1.6332686412
  C         7.5034957406       18.1570889666        4.3166197986
  C        10.3853569656       21.4457512160        2.0126297886
  C         9.1884211607       19.7957257775        2.8217015272
  N        10.6327108953        0.8477923520        3.0103556590
  N         8.5426928697        0.2667789680        2.0121935358
  N         9.1707997247       15.3209265833        2.9429676543
  N        11.0666390196       20.8742505630        4.3378423885
  N        11.9860705924       24.3025603560        3.0023404394
  N         9.8449371146       24.2648483888        1.7044666060
  N        12.2774169223       15.3875021350        2.3324633633
  N        12.7117930728        0.7251833771        3.4869779511
  N         7.4777545688       19.7677267535        3.3807428785
  N        12.3534896024       18.6154908119        2.2713611295
  N        13.0709219727       21.1667684752        1.9170431543
  N         7.2804066446       14.3982433433        2.3862227713
  N         8.4169210655       17.0280501949        4.1018096626
  N        13.4009833628       16.9802420945        1.6500598116
  N         8.5179871966       21.1280160077        3.1589306237
  N         9.7025530942       18.7557038122        2.1583829695
  C        17.2349361768        1.8837067814        1.8088980668
  C        15.4731557149        3.7854486104        2.5763497160
  C        17.9735199149        7.9996915451        2.5685431601
  C        18.9149602610       12.0842697929        3.0129441461
  C        21.5462421803        3.5516023512        3.6705510162
  C        19.6658570355        1.9384972325        3.6062913115
  C        19.9040786698        7.7721009440        2.7921812143
  C        17.7736377008        9.5856885266        2.7571555187
  C        14.6297426105       13.9943460926        2.5196212468
  C        15.8424390421        5.1126700514        2.3158733914
  C        16.6708167415       10.5132692081        2.9821104158
  C        16.6136254000        7.5961904175        2.7039392447
  N        18.2034467101       13.5089590245        3.4480760898
  N        16.0768329663       12.2854956327        1.8283062949
  N        16.5260283428        3.2714328616        1.3745098556
  N        17.9502317977        7.9835977041        4.0257462469
  N        19.1897607767       10.8836342735        3.0930274320
  N        17.3360230956       11.9153598582        2.8812156471
  N        19.4224659427        2.7238003599        2.5400204862
  N        20.5634285494       12.7917609369        3.9928266221
  N        14.3201659535        6.4569303521        2.9476699026
  N        19.2983432613        6.5440430442        1.8846343677
  N        20.2634029333        9.0387014631        2.2689054604
  N        14.6196172933        3.0538279162        1.5790908434
  N        15.7216309666        5.0338454306        3.9380719507
  N        20.7847472581        4.9430162464        2.9999352911
  N        15.9844125044        9.2395533645        4.1223081919
  N        16.5704622529        6.4285942982        4.6696176269
  C        23.7281741557        1.6180824617        2.9841970560
  C        22.2147177446        3.6285063162        1.6536400295
  C        25.4681874724        7.6855716433        3.0928919080
  C        24.4646087596       11.6574102757        1.6112074634
  C        27.6022472760        4.5128976801        2.4404920096
  C        27.1111028933        1.8104846675        2.8940591621
  C        26.6076936790        7.6818663590        2.5851944994
  C        26.2606112438       10.2720523921        3.6132079073
  C        21.3695675300       13.7657750448        3.6232513989
  C        22.2164299105        5.9712849020        3.6532091932
  C        24.3885683470       10.5861970175        2.1299290215
  C        23.5311885652        7.7568890466        1.4520558365
  N        25.0986366122       13.3836259865        2.3838355595
  N        23.4868989638       13.5891047913        4.0115163596
  N        23.9635862884        3.0484353620        3.5982011318
  N        24.9189960181        9.0491177634        2.7853194121
  N        26.0938563656       11.8222704990        3.3303126788
  N        24.4784928201       11.6584232335        3.3558838117
  N        27.4063168730        3.2678580549        3.1860454164
  N        27.5395066460       12.5731494182        3.2410507261
  N        21.7260049972        7.4182187296        3.0064810178
  N        26.6461547608        6.1342363119        2.9518658815
  N        27.2093459695        8.8303049446        2.7820680213
  N        21.8646323916        1.7947428326        3.1511500409
  N        22.8826364083        4.7299878563        1.8215229006
  N        27.9690400346        5.7947549104        3.2137015245
  N        22.9324701298        9.2139850815        0.9269297193
  N        23.5520324411        7.4375463939        4.3073612878
  C        16.0666021899       13.9097450455        1.0721467138
  C        15.4558452040       16.4989349153        2.3263427688
  C        17.8063516925       20.9951868151        2.8734112859
  C        17.3264239051       23.9374443324        2.8250480947
  C        21.5686901257       15.1696246585        4.0864431806
  C        19.7155669791       13.6145007096        3.5209238692
  C        20.2524203605       20.8398849107        1.7660682754
  C        18.5761447430       22.4288293801        2.1097139747
  C        14.7543772579        2.1206490128        2.7596712194
  C        13.9979715428       18.3210401672        3.2894557429
  C        17.1498647783       22.5248111283        3.2580666191
  C        15.9452003393       20.7005223631        3.7392463302
  N        18.0330011422        0.6280389693        3.0522718491
  N        16.1256777273        1.5339332682        4.9705107083
  N        16.6831182942       15.1547145018        2.8105154992
  N        17.7951599045       20.9091620894        4.1125756994
  N        18.7256610593       23.5383053119        2.0974542901
  N        17.3369282151       23.5807991439        4.3024658284
  N        19.5342432290       15.2839420661        3.4722696325
  N        19.9594849365        0.8236075502        2.4809004419
  N        14.2264291054       19.7716201079        2.9397000278
  N        19.2636573210       20.2614758734        4.3105475544
  N        20.7200483694       21.9123509815        2.0182442853
  N        14.4858710117       15.3126388052        3.5225981327
  N        15.4418138681       17.8784713330        2.8800114471
  N        20.7111576108       16.6405126588        1.2825093110
  N        15.3730278273       22.2547891536        3.6054691824
  N        16.3173698215       19.3946184225        3.5048600593
  C        23.9915522716       14.6639819393        2.3740282427
  C        22.3027357213       16.1409746773        3.8190871030
  C        25.3934882268       20.6799817448        2.4127972925
  C        25.7458525255       23.4314738072        2.7337467153
  C        27.9866845211       16.3337874382        2.9408105544
  C        27.6023315538       13.9824959946        3.7576436764
  C        27.1394284115       20.5689070177        2.5084281356
  C        25.9943120142       22.0218991662        3.8925024427
  C        22.0650915525        1.3629435028        1.1884323262
  C        21.4286728629       17.7541498856        2.7001663447
  C        24.8410013425       22.2026344418        2.0670159515
  C        23.3442616560       20.6691722283        3.4613745912
  N        25.2447194775        1.3734506873        2.6126522527
  N        22.8053773542        0.4428203219        2.2486233995
  N        23.6657739992       15.9887103479        1.5947239662
  N        25.3222893809       20.6377062051        3.8621228701
  N        26.4312130619       23.3224968456        4.4111330482
  N        24.2990765316       23.6488299144        2.8417324641
  N        26.8390623201       15.0798701157        4.1924716858
  N        27.2416563347        0.4503895093        4.5636114409
  N        21.6223461002       19.3543196976        2.7427347233
  N        26.6704263666       19.0660810625        3.3636209749
  N        27.8106826503       21.6513977378        2.7660707370
  N        21.7989597141       14.9034517381        1.2414744642
  N        22.2357993846       17.6298119621        4.3797385089
  N        27.6072484461       17.8832565142        3.3742912903
  N        22.4893505720       21.6491812822        3.5819590895
  N        23.6933502266       19.2248203840        3.2618896048
     224
 i =       33, E =     -1986.3522555684
  C         1.4117953883        1.6211330346        2.7603522638
  C         0.3584395585        3.4271442565        2.9647867856
  C         4.0906188712        8.3580119691        1.0319516001
  C         4.7087682437       11.5118904718        1.5405896397
  C         6.4738431020        4.1132283863        3.3136072539
  C         5.4808878889        1.9219467996        1.8761662753
  C         5.9299555296        8.4154399985        2.4727230580
  C         4.7241136844        9.8313699625        1.4078679183
  C         0.3306923524       14.7116131267        3.5761428030
  C         1.3781736673        5.6132280186        1.8961876057
  C         3.0265871102        9.9340812196        4.3538568608
  C         1.7961168176        7.9632748957        2.9282110972
  N         3.6436532862       13.3284211985        2.5340600233
  N         1.8768967412       13.0496910406        3.4936045321
  N         2.3451327144        2.8633282866        2.7669830306
  N         4.0935938496        9.0960366629        4.1652954322
  N         5.0823251280       11.2295448913        3.2142130807
  N         2.7050757399       11.6074917951        3.7496080352
  N         5.4725962627        3.3346866350        3.3218233165
  N         6.0513230688       12.3046243014        2.9535742838
  N         0.2208753291        7.0853442533        1.9033304843
  N         5.1543558900        7.1456099039        3.1505674393
  N         6.5238418332        9.0227886494        3.8360693781
  N         0.0283262320        2.0873978752        1.9568117094
  N         1.0076125202        4.3486984168        3.3341994515
  N         6.6690139280        5.2167004521        4.0210101239
  N         1.7437533897        9.4241730594        3.3611782073
  N         2.3451712619        6.7031014925        2.2641851217
  C         8.8233947427        1.3533236944        3.6483585177
  C         7.2334140497        3.5120034568        1.8604738351
  C        11.0894410823        8.3922836580        2.3102385134
  C        11.5674038624       11.4997718869        4.6389058251
  C        13.1403145594        4.0932715682        3.6217181119
  C        12.8831053765        2.1876485158        2.2312528507
  C        12.6439289256        8.1467599264        1.5648386764
  C        11.8399789056        9.8880393013        4.1447559011
  C         8.1370496535       13.1595556419        3.3499938441
  C         6.9988847656        5.1360709348        1.3970485041
  C        10.3926350573        9.7669447110        2.3854439817
  C         9.3001952316        8.3732654917        2.0109532096
  N        11.2432277550       13.0424928811        3.7772970805
  N         9.7427063629       11.7128198490        3.9124336212
  N         9.2523269794        2.4764593239        3.4282288723
  N        11.0137333949        8.2999950964        3.6693454463
  N        12.2955726988       10.9132964350        3.1210406877
  N        10.0747844021       11.1602777280        1.7858633433
  N        12.3508421628        2.9045359947        3.8128658788
  N        13.3943962258       13.1305736162        2.2329207791
  N         7.3184725864        6.7972441217        4.0979894738
  N        11.7466055250        7.1426581314        3.4581967847
  N        13.0738040956        9.6494428163        2.7399235177
  N         6.4986084320        2.2813530236        5.3061148261
  N         8.0442766500        5.1994421437        4.0977357465
  N        13.5913136133        5.2974240215        2.9732975005
  N         8.8595763175        9.4343601813        3.4859556956
  N         9.4382541252        7.9853033301        4.2913952407
  C         2.8821358316       14.4027439433        2.3942351524
  C         0.8771252501       16.1072651406        2.5198363533
  C         3.9264425640       20.1666010361        3.2570730675
  C         4.3933987026       24.0996233339        1.2635011852
  C         6.5080806611       15.9834422388        3.7821458116
  C         5.8820284338       13.8544331046        2.6028167757
  C         5.3594822246       19.9184109099        3.3017788760
  C         4.8286563731       22.7812248841        2.6794209872
  C        -0.2504424892        1.5514954556        4.7921640667
  C         0.3130100652       17.9098093867        0.6767658297
  C         2.8806431203       22.0409575958        3.8027880025
  C         2.1480457816       19.7832809533        2.5498925240
  N         3.6306404398        1.0966206971        2.7315415313
  N         1.7804625679        0.1119964347        3.1464781093
  N         2.2073460192       15.6163846556        3.5237163590
  N         4.2335045429       21.5431188975        3.4974778228
  N         4.9663092383       24.4697061285        3.2104600405
  N         2.9706891006       23.4017320146        4.1565698783
  N         5.3587580018       15.2014056449        3.2379911436
  N         5.6876597756        1.0467675045        4.1506090755
  N         0.5732006173       18.8786730014        3.6037739152
  N         4.9949333856       18.9821797499        1.9977192915
  N         5.9013545912       21.5690227634        3.2614559846
  N         0.2246164363       14.8281542256        2.1802108875
  N         1.1085400236       17.8370470385        4.1748000628
  N         6.3631635097       17.3222427560        2.0144115107
  N         1.0254851033       21.4521934100        2.3258016405
  N         2.4801888596       19.3852296956        4.2279107956
  C         9.5130492942       13.9215101904        3.3051608205
  C         7.8316142467       15.6373351874        3.0398420455
  C        11.2980563728       20.1169131272        2.3866960314
  C        10.9146888904       24.2083794794        3.9632630009
  C        13.4711726374       16.4470398696        4.0488185966
  C        12.5248609506       14.3183755838        2.0729458471
  C        12.6080354789       19.9510856374        1.8547519593
  C        12.1087174969       22.4166922885        2.2524318678
  C         7.3992523977        1.1365926211        1.5669901271
  C         7.4961691281       18.1422137465        4.3215648230
  C        10.3904353979       21.4063776999        1.9196246103
  C         9.2081531883       19.7469322156        2.7710266122
  N        10.5955907861        0.8362233596        2.9510741222
  N         8.5524853471        0.3045227305        1.9699785160
  N         9.1946487857       15.2915489735        3.0000527675
  N        11.0449108237       20.8752993528        4.3419679045
  N        11.9999573802       24.3007735937        3.0049600973
  N         9.8435470308       24.2481746489        1.6394022980
  N        12.2903469104       15.3738170772        2.2359025136
  N        12.6927897268        0.7267109907        3.5392763377
  N         7.4578622292       19.7562554620        3.4002625481
  N        12.4049170682       18.5911383266        2.1373614765
  N        13.0816081793       21.1485144314        1.8677431332
  N         7.2923903621       14.3641274740        2.4069825083
  N         8.3951203508       17.0085318520        4.1528861065
  N        13.4128721149       16.9813187798        1.6365983853
  N         8.5298165556       21.0912960351        3.1481168470
  N         9.7458855018       18.7431080306        2.1856418712
  C        17.2391677382        1.8754294388        1.6088980668
  C        15.4697328892        3.7792702716        2.5198484406
  C        17.9997388192        8.0151023247        2.5774925863
  C        18.9118371388       12.0612246818        3.0316685666
  C        21.5217176461        3.5393221312        3.6238439735
  C        19.6995004330        1.9408501579        3.6798390977
  C        19.9397679456        7.7868300432        2.7746166497
  C        17.7878952498        9.5951246812        2.7630608627
  C        14.6293425023       14.0324981627        2.4294301043
  C        15.8445618407        5.1111815418        2.4039013415
  C        16.6674991938       10.5257626179        2.9531318578
  C        16.6266091503        7.6239186793        2.7354830196
  N        18.1891111052       13.4899813997        3.5642475839
  N        16.0788130695       12.2775181017        1.8414863343
  N        16.4889876140        3.2352910154        1.3059140033
  N        17.9439490878        8.0044952532        4.0969634456
  N        19.1926285437       10.8939931039        3.0704146291
  N        17.3150252768       11.9270254325        2.8533171276
  N        19.4196223849        2.6862266855        2.5459895955
  N        20.5564175651       12.7644020785        4.0033172109
  N        14.3365692982        6.4635195154        2.9452103052
  N        19.3518973124        6.5626671051        1.7853478235
  N        20.2924604332        9.0472178493        2.1348333849
  N        14.5801514623        3.0580102900        1.6125335293
  N        15.6772062209        5.0383593716        4.0330830465
  N        20.7660930755        4.9430010523        2.9468240789
  N        16.0058458907        9.2362759926        4.1267327917
  N        16.5897720661        6.4561566217        4.6560008988
  C        23.7050884633        1.6227190089        3.0102523702
  C        22.2233150776        3.6352694615        1.6887451358
  C        25.4595521326        7.6960252497        3.1657140277
  C        24.4495988990       11.6617952640        1.6220211976
  C        27.6073872909        4.5100345033        2.5086603992
  C        27.1024350360        1.8195866303        2.9106433781
  C        26.6257954470        7.7029920109        2.6818536335
  C        26.2774787109       10.2626838982        3.5525040652
  C        21.3511077944       13.7816230798        3.5026192389
  C        22.2349594275        5.9350488727        3.7064751488
  C        24.3747336062       10.5829592071        2.1225336515
  C        23.5182811527        7.7855719709        1.3897818813
  N        25.0379108431       13.4037037164        2.3309245829
  N        23.4749948368       13.5738973972        4.0065406978
  N        23.9809279694        3.0527584822        3.5806382567
  N        24.9051935071        9.0377803364        2.7585456995
  N        26.0550465006       11.7948419082        3.4274725013
  N        24.4588831240       11.6739864880        3.3062573067
  N        27.4152188811        3.2482896598        3.2522938317
  N        27.5323123292       12.5635746338        3.2972302646
  N        21.7527696473        7.4192511813        2.9358431200
  N        26.6533311219        6.1614347703        2.9367524364
  N        27.2589081655        8.8312039411        2.7855537050
  N        21.8881337659        1.8390160640        3.1531534919
  N        22.9121083313        4.7099911085        1.7192714153
  N        27.9351687547        5.7837729811        3.1811014915
  N        22.9244080061        9.2383090442        0.9229550160
  N        23.5292804875        7.4997262837        4.2714994103
  C        16.0669253403       13.9192685860        1.1661984784
  C        15.4845746780       16.5336582169        2.3191560461
  C        17.7802671864       20.9624206832        2.9083618952
  C        17.3118522666       23.9309734837        2.8527646443
  C        21.5538531288       15.1623523609        4.0726002210
  C        19.7325552602       13.5986725972        3.5832137163
  C        20.2426021603       20.8703110469        1.7978396127
  C        18.5990612438       22.4449215132        2.1053396161
  C        14.7543900877        2.1374787279        2.7373376005
  C        14.0215384943       18.2781984805        3.3682151327
  C        17.1439697581       22.4606968074        3.2377991879
  C        15.9838835002       20.7017197835        3.8324811995
  N        17.9944056143        0.6569513885        3.0366100798
  N        16.1224480165        1.5221871625        4.9253993960
  N        16.6924904621       15.1429410398        2.8282170267
  N        17.7861259240       20.8949596113        4.2148437491
  N        18.7386296969       23.5850501830        2.0704681487
  N        17.3886099171       23.5541476874        4.2742522586
  N        19.4480749839       15.3197320786        3.5440275322
  N        19.9828051994        0.8141454916        2.5172154115
  N        14.2628658164       19.7589252035        3.0177447760
  N        19.2543938272       20.2601438622        4.2575859793
  N        20.7379775837       21.9403532067        1.9534261573
  N        14.5179152224       15.3613212964        3.4593949388
  N        15.4646130953       17.9091734282        2.9055820436
  N        20.7136873799       16.6606335454        1.3718559802
  N        15.3432457267       22.2275531258        3.6191861024
  N        16.3218670180       19.3491692441        3.4673644117
  C        23.9503816125       14.7108085359        2.3693304262
  C        22.2927271688       16.1831163357        3.8158291235
  C        25.3485705090       20.6700712045        2.4670204768
  C        25.7403373348       23.4345599754        2.7655177692
  C        27.9966328286       16.3534943687        2.8023190008
  C        27.5943848087       13.9901876430        3.7671499891
  C        27.0939718811       20.6049575270        2.5649073623
  C        26.0007132371       22.0293157424        3.9034478311
  C        22.0958848516        1.4186382953        1.2251591469
  C        21.4340604057       17.7237298094        2.6822008054
  C        24.8280446018       22.2243410349        2.0906423153
  C        23.3367623081       20.6665859294        3.4453806310
  N        25.2391958775        1.3909864806        2.6416925250
  N        22.8424909107        0.4315498835        2.3022347755
  N        23.6712271525       15.9927643574        1.5820456557
  N        25.2954823910       20.6569316983        3.8281756104
  N        26.4236236788       23.3512776708        4.4777462728
  N        24.2951172050       23.6467838163        2.7740066756
  N        26.8854481025       15.0450896329        4.2559121721
  N        27.2505931180        0.4682588419        4.6310380995
  N        21.6052162896       19.3350073682        2.7409498688
  N        26.6645527855       19.0861798435        3.2987678133
  N        27.8067478108       21.6542719130        2.7900683784
  N        21.7563476723       14.8995790510        1.2503236567
  N        22.2511185784       17.6704519429        4.3430577134
  N        27.5923235390       17.9013100120        3.4734528329
  N        22.4564803023       21.6436376688        3.5771995867
  N        23.6616920652       19.2108722131        3.2664623854
     224
 i =       34, E =     -1988.7870490103
  C         1.4149870994        1.6583145279        2.6682946853
  C         0.3758296775        3.4064741536        2.9195179067
  C         4.0980411981        8.4061659503        1.0604083661
  C         4.7261546701       11.5050453015        1.5034058614
  C         6.4745121019        4.1039677180        3.2830549675
  C         5.5013828086        1.9789567381        1.9254522752
  C         5.9585113377        8.4231278906        2.5463950590
  C         4.7290873305        9.8607021142        1.4201859129
  C         0.2719753287       14.7391138738        3.5732382714
  C         1.3962399343        5.6086673909        1.9164799051
  C         3.0144304357        9.9319697762        4.3669570673
  C         1.8093584248        7.9838758520        2.8399080094
  N         3.6425094883       13.3450070547        2.4911242095
  N         1.8570400986       13.0461283882        3.4283748477
  N         2.3769913336        2.8763249035        2.7371863793
  N         4.0847532110        9.1138814160        4.0782878191
  N         5.0519802811       11.2592275396        3.1686553683
  N         2.7305163019       11.5984644726        3.7234819608
  N         5.4568902771        3.3501351995        3.3451565307
  N         6.0487902708       12.2736521600        2.9907687674
  N         0.2271549506        7.0748502123        1.9337686990
  N         5.1486403710        7.1715144323        3.1417775384
  N         6.5481843480        9.0134193342        3.8095716673
  N         0.0113114513        2.1080518532        1.9155158773
  N         1.0214053158        4.3629760214        3.3032020530
  N         6.6602105178        5.2375826559        3.9137643246
  N         1.7138263119        9.4327290988        3.3579351065
  N         2.3377629633        6.6954466000        2.3062998730
  C         8.8380833622        1.3506347608        3.6846024639
  C         7.2267656030        3.5048021428        1.8470143556
  C        11.1114283901        8.3802630329        2.3382154264
  C        11.5697298642       11.4910372160        4.5384324776
  C        13.1589504527        4.0901320750        3.6494485454
  C        12.8858655925        2.2111681948        2.2828234043
  C        12.6327136493        8.1622957785        1.5668245532
  C        11.8600347815        9.8910913771        4.2285371406
  C         8.1257978817       13.1398278046        3.3829181680
  C         7.0151208082        5.1263945180        1.4331370628
  C        10.3691406031        9.7434713035        2.3704088100
  C         9.3064898031        8.3773186796        2.0263157367
  N        11.2177316670       13.0295766396        3.7608494439
  N         9.7268532039       11.7091869099        4.0218210617
  N         9.2640280729        2.4546480319        3.4325127756
  N        11.0369639035        8.3267718927        3.6733326120
  N        12.2792617253       10.9050886369        3.0861649842
  N        10.0815741219       11.1600220534        1.8150624813
  N        12.3788733217        2.8963797556        3.7429376011
  N        13.4074763867       13.1574887178        2.2045026564
  N         7.3369268519        6.7768630567        4.1277917540
  N        11.7564426535        7.1353701159        3.4678286603
  N        13.0689510884        9.6373561828        2.7367550329
  N         6.4764902949        2.2883920404        5.3300175773
  N         8.0699225486        5.1629687617        4.1558578997
  N        13.5924218547        5.2971601870        2.8543971362
  N         8.8181410099        9.3979525528        3.5522519849
  N         9.4287702886        7.9915987814        4.2805294243
  C         2.8859582897       14.4409683529        2.4862290082
  C         0.8840130523       16.0998628053        2.5153074988
  C         3.9534567467       20.1523219402        3.3244274102
  C         4.4442649398       24.1242731535        1.2464312390
  C         6.4887079163       15.9621930806        3.7247327166
  C         5.8768001071       13.8127752286        2.5821484508
  C         5.3629696365       19.9179784524        3.3262170258
  C         4.8264006169       22.7659109645        2.6546184872
  C        -0.2718316420        1.5705098595        4.7977497740
  C         0.3225925560       17.9031746845        0.7337001229
  C         2.9229488385       21.9944942240        3.8586872252
  C         2.1380550092       19.7372991840        2.6027477544
  N         3.6453228100        1.1354929089        2.6905419856
  N         1.7904755327        0.1291120250        3.0773090774
  N         2.2031516234       15.6345836435        3.5267012025
  N         4.2362616455       21.5236337153        3.4493270401
  N         4.9643251996       24.4490450222        3.2219177781
  N         3.0081305901       23.4134588757        4.1235264794
  N         5.3405672667       15.1794118468        3.2329735102
  N         5.6622090331        1.0872740724        4.1907571208
  N         0.5554111989       18.8671763732        3.5667347915
  N         5.0323977067       18.9471279599        2.0607757248
  N         5.9012076880       21.5482939439        3.2519601844
  N         0.2130129265       14.8184416321        2.1834998766
  N         1.0999680336       17.8322420544        4.2150253652
  N         6.3674358502       17.3295423017        2.0593986163
  N         1.0761222082       21.4089151240        2.2859522590
  N         2.4973534675       19.3669859174        4.2055632243
  C         9.4651200424       13.9343992723        3.2890586609
  C         7.8092534774       15.6365708491        3.1541959412
  C        11.2944376230       20.1380384488        2.4982677917
  C        10.9014567389       24.1552866735        3.9114023652
  C        13.5049062003       16.4483742288        4.0502293285
  C        12.4998098951       14.3178808391        2.0954178602
  C        12.5921309292       19.9303024041        1.7582494303
  C        12.1017684192       22.4316845090        2.2327454042
  C         7.3977896903        1.1364601645        1.5442844361
  C         7.4914239194       18.1323838580        4.3169161171
  C        10.3943286936       21.3924732825        1.8262641814
  C         9.2044751639       19.7334638284        2.7197458542
  N        10.5724824654        0.8135967607        2.8986187047
  N         8.6049879342        0.3265871487        1.9211462968
  N         9.1873303339       15.2838738673        3.0602777123
  N        11.0190259024       20.9077501601        4.3653098524
  N        12.0226964879       24.3273281803        3.0212710785
  N         9.8247301644       24.2378053212        1.5723291412
  N        12.2772964467       15.3681652154        2.1357338883
  N        12.6874485697        0.7145963965        3.5861624462
  N         7.4350070568       19.7420727901        3.4117848369
  N        12.3915764693       18.5911071524        2.0047865292
  N        13.0655910699       21.1315691197        1.8581300740
  N         7.2914898167       14.3466030245        2.4327748651
  N         8.3925849195       17.0199250790        4.1943807616
  N        13.4263401688       16.9825571724        1.6211597472
  N         8.5420814998       21.0855552222        3.1301366822
  N         9.7521831320       18.7451878793        2.2198945185
  C        17.2410022281        1.9472593534        1.4088980668
  C        15.4544269714        3.7780655966        2.4680020256
  C        18.0012093664        8.0074887763        2.6069247545
  C        18.9422272794       12.0501674699        3.0401659290
  C        21.5092380789        3.5301461881        3.5732760896
  C        19.7033623290        1.9680252959        3.7304033541
  C        19.9478974179        7.7872135795        2.7540572854
  C        17.8112153619        9.5907154876        2.7645165880
  C        14.6113325521       14.0337064348        2.3497599703
  C        15.8354577487        5.0893014239        2.4987299024
  C        16.6728158998       10.5322727633        2.9298051099
  C        16.6218996247        7.6334484550        2.7719778513
  N        18.1937715779       13.4824144717        3.6718340894
  N        16.0809554086       12.2555124663        1.8717272013
  N        16.4771306545        3.2763863606        1.2409336550
  N        17.9379096504        8.0140588276        4.1276908345
  N        19.2245551074       10.8884854219        3.0591234004
  N        17.3405011126       11.9351481629        2.8374152356
  N        19.4219435925        2.6851580830        2.5754966269
  N        20.5565080183       12.7119121291        3.9950357439
  N        14.3502836976        6.4406934893        2.9366870764
  N        19.3822081824        6.5602635246        1.7335283758
  N        20.3311230196        9.0489277062        2.0117047904
  N        14.5527559365        3.0410091633        1.6492379795
  N        15.6410652113        5.0433198269        4.0966327666
  N        20.7493917058        4.9422604468        2.9306628410
  N        16.0205720028        9.2233318821        4.1209373773
  N        16.5897659190        6.4538673981        4.6509923971
  C        23.6496161889        1.6242182948        3.0483768696
  C        22.2102876567        3.6620231649        1.7227150236
  C        25.4574194691        7.6961240382        3.2288301920
  C        24.4576233054       11.6716213983        1.6271155151
  C        27.6069110673        4.5102616155        2.5776509069
  C        27.0805476855        1.8066384824        2.9266707641
  C        26.6300519110        7.7241649621        2.7710531314
  C        26.2751520599       10.2822475786        3.4950683251
  C        21.3304147867       13.7908671255        3.3944175182
  C        22.2517960245        5.9118536683        3.7482455478
  C        24.3629889628       10.5483421606        2.1178316015
  C        23.5231201086        7.7911104990        1.3420250822
  N        24.9994262679       13.4170607870        2.2983913598
  N        23.4551382236       13.5470833043        3.9921175474
  N        23.9571032717        3.0548151152        3.5569482232
  N        24.8999556015        9.0126595157        2.7488340973
  N        26.0446597620       11.7951354457        3.5260348593
  N        24.4708828053       11.6510416462        3.2667243809
  N        27.4137788329        3.2165282860        3.3132636372
  N        27.5242395125       12.5504692072        3.3377702301
  N        21.7717825795        7.4301106751        2.8778889425
  N        26.6622834163        6.1615672947        2.9134073810
  N        27.2675711975        8.8412316530        2.7968932971
  N        21.9042884672        1.8711944606        3.1797152670
  N        22.9456211255        4.7121248578        1.6347430623
  N        27.9697193673        5.7817017960        3.1528446382
  N        22.9125433162        9.2332276149        0.9531646921
  N        23.5179323000        7.5145146601        4.2415484760
  C        16.0676130654       13.9094313651        1.2746436163
  C        15.4831549384       16.5238218847        2.3073833911
  C        17.7545480871       20.9568819924        2.9231574932
  C        17.3008499322       23.9578588184        2.8836572706
  C        21.6007436377       15.1665769790        4.0478951948
  C        19.7805299958       13.5899913271        3.6306617154
  C        20.2278992303       20.8686653319        1.8117629192
  C        18.6094446292       22.4528371254        2.1114151694
  C        14.7626236967        2.1337346871        2.7334404778
  C        14.0420988157       18.2483925172        3.4378583058
  C        17.1259463665       22.4751008770        3.2182038236
  C        16.0013546874       20.7411554217        3.9073841588
  N        17.9304081444        0.7161129334        3.0144966365
  N        16.1565181145        1.5395937587        4.9132633562
  N        16.6971587069       15.1237209910        2.8472617352
  N        17.7529940504       20.9196344814        4.3134409213
  N        18.7329280966       23.6230095113        2.0451435482
  N        17.4017522999       23.6136113160        4.2904593059
  N        19.4446827632       15.3531712174        3.6027803746
  N        19.9569664403        0.8006420360        2.5580378886
  N        14.2845832966       19.7626419865        3.0910457161
  N        19.2318342099       20.2486367594        4.1838759999
  N        20.7294401229       21.9425432581        1.9161201086
  N        14.5259793688       15.3663058972        3.3897858938
  N        15.4560377047       17.8897653693        2.9279092910
  N        20.7276910782       16.6804337700        1.4768203780
  N        15.3197848615       22.2440914197        3.6327552024
  N        16.3105016030       19.3494562706        3.4310157800
  C        23.9050533506       14.7242514504        2.3662306269
  C        22.3169515339       16.2063830906        3.8026244889
  C        25.3561187834       20.6563339571        2.4902609582
  C        25.7276892553       23.4402058149        2.7869236998
  C        27.9884683785       16.3350581511        2.6530952121
  C        27.5847951329       13.9969357569        3.7762558883
  C        27.0513249689       20.5867713288        2.6222989780
  C        26.0516489171       22.0213728831        3.9142835343
  C        22.0742898081        1.4593887347        1.2548467202
  C        21.4505583584       17.6994270925        2.6650051415
  C        24.8488893444       22.2315894221        2.1029756499
  C        23.3538396901       20.6884336512        3.4218469690
  N        25.2103392410        1.4075563275        2.6668965817
  N        22.8337992405        0.4338904578        2.3366686174
  N        23.6865785532       15.9576545411        1.6075625775
  N        25.3227195844       20.6733491813        3.8374955007
  N        26.3997013891       23.3485295108        4.5229092881
  N        24.2812484059       23.6399329741        2.7114033631
  N        26.8839060781       15.0102440697        4.2920589807
  N        27.2367011971        0.4600273438        4.6188822332
  N        21.6189614519       19.3217482515        2.7367246214
  N        26.6802939305       19.0403557070        3.2263593568
  N        27.8234499918       21.6081154380        2.8231169914
  N        21.7670347469       14.8858418462        1.2569136683
  N        22.2650469483       17.6818294790        4.3153288798
  N        27.5593147767       17.8870809657        3.5848797783
  N        22.4333495174       21.6695826800        3.5561591190
  N        23.6554859151       19.2297863785        3.2588840116
     224
 i =       35, E =     -1990.9490662737
  C         1.4034612071        1.6700248651        2.5720181382
  C         0.3805626064        3.3861176517        2.8799589953
  C         4.1280088023        8.4527229456        1.1151343613
  C         4.7401514488       11.4808831438        1.4585720222
  C         6.4669837929        4.0952391920        3.2532076198
  C         5.5077546226        1.9763028000        1.9949630140
  C         5.9649733664        8.4397126404        2.6184437665
  C         4.7362166993        9.8763035201        1.4179216617
  C         0.2381167744       14.8010326889        3.5806273382
  C         1.3828552556        5.6094931222        1.9330259552
  C         2.9886417170        9.9185618805        4.3648228696
  C         1.8602564968        7.9479160904        2.7491728754
  N         3.6529457673       13.3454511452        2.4570933936
  N         1.8417938051       13.0449742868        3.3568096224
  N         2.3776013902        2.8647305684        2.7051088649
  N         4.0759730509        9.1221685991        4.0438956083
  N         5.0146218044       11.2763438426        3.1165026082
  N         2.7595263170       11.5748778463        3.7195781218
  N         5.4550100831        3.3076465932        3.3557759049
  N         6.0519796526       12.2763750302        3.0264446761
  N         0.2371225660        7.0562697448        1.9661539880
  N         5.1500918277        7.1679050941        3.1322986966
  N         6.5837459883        9.0156297312        3.7904943653
  N         0.0079328530        2.0966025667        1.8966668668
  N         1.0033028305        4.3886663825        3.2661054948
  N         6.6608377488        5.2660257114        3.7910876235
  N         1.6940002637        9.3763362361        3.3495875810
  N         2.3810465628        6.6690437989        2.3639848438
  C         8.8295482503        1.3480828348        3.7235740977
  C         7.2134134959        3.5024588416        1.8487929702
  C        11.1156914031        8.4002721161        2.3513320303
  C        11.6014595205       11.4543103335        4.4596908834
  C        13.1940852982        4.0905608030        3.6745204291
  C        12.8964503055        2.2412942687        2.3590025024
  C        12.6376391927        8.2220130865        1.5630162612
  C        11.8864429124        9.9177315018        4.3116169151
  C         8.1230880096       13.1528999773        3.4116295690
  C         7.0327883602        5.1441031976        1.4711965119
  C        10.3403749624        9.7379221634        2.3397932192
  C         9.3104119613        8.3867252197        2.0345334503
  N        11.2201419140       12.9848832619        3.7396898101
  N         9.7154680930       11.7296400275        4.1410184894
  N         9.2813044612        2.4436796644        3.4379694639
  N        11.0587619093        8.3921535309        3.6809396676
  N        12.3143285718       10.9212055026        3.0326786104
  N        10.1036133703       11.1711039027        1.8271145303
  N        12.4101607388        2.8949112609        3.6784887646
  N        13.4209017319       13.1186445745        2.1617205438
  N         7.3414039515        6.7848766304        4.1429519262
  N        11.7800251389        7.1935484313        3.4861085702
  N        13.0895959569        9.6768829106        2.7175918809
  N         6.4446993381        2.2979115740        5.3663380516
  N         8.0891625674        5.1281961451        4.2251225171
  N        13.6060459995        5.2992464903        2.7511862011
  N         8.7836187749        9.3666267688        3.6468245853
  N         9.4205789195        7.9872502240        4.2301136282
  C         2.8976521837       14.4573803643        2.5948458059
  C         0.9120240681       16.1114357850        2.5099188952
  C         3.9636338064       20.1726609276        3.3950948464
  C         4.5022113729       24.1132185142        1.2205246372
  C         6.4634955739       15.9583911297        3.6705620502
  C         5.8705320421       13.7780136719        2.5628665169
  C         5.3491017676       19.9081955848        3.3513247346
  C         4.8210169362       22.7618338253        2.6271564863
  C        -0.2817629300        1.5643766710        4.7877917281
  C         0.3409167456       17.9321344458        0.7978062373
  C         2.9284041775       21.9826742024        3.9102237909
  C         2.1215607110       19.7116947198        2.6553745547
  N         3.6341413081        1.1408523109        2.6455078122
  N         1.7890373445        0.1130478723        2.9848529590
  N         2.1894289481       15.6269877074        3.5128573041
  N         4.2114230456       21.5410482637        3.3980589269
  N         4.9966888151       24.4392501459        3.2290339346
  N         3.0248742547       23.4449101143        4.0687090809
  N         5.3244780002       15.1613320948        3.2351769862
  N         5.6481534296        1.1040798904        4.2353880816
  N         0.5338490685       18.8924093685        3.5274578401
  N         5.0419930372       18.9162193539        2.0978671518
  N         5.8964765833       21.5203073271        3.2284176868
  N         0.2200107510       14.8455697831        2.1792733751
  N         1.0984374582       17.8441983415        4.2504257495
  N         6.3696914428       17.3600974140        2.0995165632
  N         1.0890578884       21.3840762745        2.2174685429
  N         2.5080732062       19.3672355506        4.1981874233
  C         9.4471380583       13.9149157725        3.2712379469
  C         7.8069574788       15.6160684267        3.2522852764
  C        11.2939861912       20.1255147458        2.6202911941
  C        10.8792205432       24.1227657957        3.8598631845
  C        13.5463067428       16.4345056687        4.0279005053
  C        12.5025080292       14.2781479583        2.1160025714
  C        12.5913517625       19.9122921096        1.6552249229
  C        12.0851730545       22.4399722256        2.2176713459
  C         7.3805167385        1.1468909247        1.5733901506
  C         7.4884289921       18.1285404334        4.3013083014
  C        10.4111422355       21.3708681806        1.7259159030
  C         9.1840757609       19.7547513488        2.6618184130
  N        10.5499915987        0.8158212247        2.8475054859
  N         8.6343378089        0.3551766003        1.8777238557
  N         9.2079837988       15.2448020287        3.1325153611
  N        11.0011642799       20.9068096989        4.4110824348
  N        12.0240027222       24.3433628294        3.0555293438
  N         9.8140871257       24.2113512669        1.5042837224
  N        12.2729062402       15.3320238006        2.0189138856
  N        12.7062743429        0.7205535562        3.6352438356
  N         7.4056408474       19.7342706603        3.4159222039
  N        12.3996847171       18.5885019265        1.8754934421
  N        13.0586531307       21.1296438935        1.8861771201
  N         7.2937881044       14.3578714486        2.4621344843
  N         8.3864972295       17.0108793043        4.2308682861
  N        13.4564641525       16.9775499213        1.6104861044
  N         8.5370466164       21.1170635502        3.1018164703
  N         9.7367361058       18.7563888718        2.2720797436
  C        17.2882961222        1.9713390619        1.2088980668
  C        15.4834318987        3.7492178300        2.4144830095
  C        17.9651191202        7.9986570228        2.6599845717
  C        18.9115890833       12.0805691706        3.0400549253
  C        21.5165596363        3.4977134966        3.5168273343
  C        19.7087267843        1.9897761161        3.7703808402
  C        19.9192524224        7.7828922028        2.7266395592
  C        17.8083294903        9.6169442074        2.7655308390
  C        14.5715340111       14.0208301383        2.2779318653
  C        15.8321849780        5.0546810108        2.5974306004
  C        16.6582031677       10.5412585422        2.9100916711
  C        16.5788908211        7.6533646354        2.8158955202
  N        18.1407591121       13.5133679754        3.7765420704
  N        16.0867741103       12.2795764854        1.9212161092
  N        16.5111550159        3.2675778784        1.1832043245
  N        17.9106472907        8.0321767350        4.1238991256
  N        19.1995611489       10.9214034753        3.0587860616
  N        17.3293554857       11.9498998328        2.8272327145
  N        19.4343092604        2.6856846185        2.6168261035
  N        20.5106453484       12.7171634343        3.9694749767
  N        14.3447889031        6.4101642393        2.9246342591
  N        19.3743848332        6.5580992911        1.7142385271
  N        20.3291501392        9.0585793418        1.8881931225
  N        14.5457163304        3.0394836342        1.6830851051
  N        15.6252555763        5.0280203688        4.1347043537
  N        20.7670050711        4.9187651958        2.9415691728
  N        15.9925278113        9.2261157395        4.1160265430
  N        16.5509376060        6.4547735410        4.6495894101
  C        23.6296714370        1.6010543466        3.1108549214
  C        22.1933910804        3.6455099205        1.7512231106
  C        25.4460875138        7.6855854195        3.2912644853
  C        24.4825952656       11.6900020889        1.6205179862
  C        27.6349861563        4.5014306638        2.6589246470
  C        27.1085415442        1.8025718878        2.9374340040
  C        26.6250414027        7.7102419926        2.8608883281
  C        26.2574048214       10.3020432455        3.4417611134
  C        21.2929127722       13.8171992552        3.2850303178
  C        22.2937851125        5.8794541018        3.7864825203
  C        24.3427734951       10.5372731391        2.1095523171
  C        23.5382067076        7.7824676013        1.3104323374
  N        24.9940234030       13.4463493534        2.2769713322
  N        23.4479461097       13.5818490824        3.9699718785
  N        23.9399839843        3.0281886585        3.5255131986
  N        24.8816380137        8.9818293733        2.7586499828
  N        26.0549557319       11.7960319356        3.6364390113
  N        24.4704854513       11.6566283880        3.2389620974
  N        27.4301872644        3.1945527954        3.3646323943
  N        27.5478847369       12.5678847209        3.3735258131
  N        21.7709403884        7.4375603346        2.8255731538
  N        26.6594514282        6.1222606868        2.8859766631
  N        27.2390776588        8.8187529913        2.8133104046
  N        21.9217791561        1.8463109748        3.2314195790
  N        22.9870828893        4.6713906859        1.5738527602
  N        27.9930291572        5.7717483168        3.1265335087
  N        22.9034601778        9.2212842189        0.9943060912
  N        23.5060283803        7.4757531861        4.2183516278
  C        16.0444407961       13.9743206726        1.3937867778
  C        15.4546264609       16.5252903736        2.2905991369
  C        17.7454183481       20.9380286402        2.9395825814
  C        17.3295352045       23.9174945231        2.9128393695
  C        21.6201503077       15.1661266796        4.0135644760
  C        19.7727906362       13.6133751127        3.6720054008
  C        20.2130838382       20.8517835520        1.8148347287
  C        18.6438489804       22.4046996035        2.1317180008
  C        14.7915057153        2.1407625484        2.7457400772
  C        14.0744650198       18.2205236240        3.4952938856
  C        17.1153914805       22.4762710465        3.2001731614
  C        16.0158510939       20.7727604215        3.9760215627
  N        17.9019439401        0.6952637010        2.9912751410
  N        16.2127368088        1.5526140352        4.9176963971
  N        16.7128530349       15.1864750379        2.8651341655
  N        17.7320568497       20.9342864473        4.3873262731
  N        18.7628432736       23.5938146659        2.0239087596
  N        17.4230379375       23.6620202818        4.3184994787
  N        19.4085887064       15.4094463392        3.6588773635
  N        19.9297483341        0.7726049296        2.6030202145
  N        14.3096284677       19.7562821694        3.1693522033
  N        19.2186045436       20.2144425809        4.0902714248
  N        20.7546905482       21.9258604119        1.8989298196
  N        14.5305152045       15.3468102132        3.3058022626
  N        15.4573477541       17.8734335616        2.9417379564
  N        20.7158055351       16.6860316205        1.5991423020
  N        15.3009961738       22.2492726011        3.6478584859
  N        16.3018378499       19.3588224923        3.3904666871
  C        23.8780481207       14.7778273965        2.3688730371
  C        22.2981149504       16.2315622637        3.7676698245
  C        25.3495845609       20.6459411513        2.4891718918
  C        25.7381420902       23.4593805017        2.7954750952
  C        27.9919294904       16.3558628144        2.4688174437
  C        27.5956611251       14.0304978523        3.7883100141
  C        27.0090446164       20.6106848951        2.6827838785
  C        26.0617824491       22.0225148513        3.9204655316
  C        22.0710105451        1.4415424266        1.2867233309
  C        21.4329099489       17.6835263721        2.6518838891
  C        24.8577630531       22.2500705719        2.1070473260
  C        23.3893000676       20.6969236303        3.3849349609
  N        25.2406044569        1.4261831419        2.6888522267
  N        22.8625832445        0.4130592652        2.3573472635
  N        23.6714424628       15.9630843763        1.6680121517
  N        25.3225571749       20.6923300678        3.8742420271
  N        26.3826167335       23.3401957046        4.5363784191
  N        24.2845478486       23.6461690041        2.6469328269
  N        26.8844641626       15.0072517955        4.3170595457
  N        27.2426536163        0.4258709258        4.5246454504
  N        21.6430570260       19.3158666249        2.7231689382
  N        26.7043370727       19.0404214264        3.1455629005
  N        27.8094744350       21.6042042807        2.8626388016
  N        21.7534404441       14.8814270944        1.2742678392
  N        22.2302900576       17.6798631370        4.2815937691
  N        27.5254168313       17.9255949292        3.7182993849
  N        22.4204543667       21.6850129029        3.5281410156
  N        23.6489087498       19.2179715238        3.2416630469
     224
 i =       36, E =     -1992.9309665660
  C         1.4157182804        1.6838894780        2.4842072844
  C         0.3736429436        3.3797775734        2.8480081790
  C         4.1539585294        8.4652756268        1.1785399523
  C         4.7240168986       11.4641320787        1.4250444711
  C         6.4885832784        4.0735314576        3.2288251433
  C         5.5285303574        1.9835827603        2.0795254480
  C         5.9548898534        8.4390256022        2.6736233928
  C         4.7189028757        9.8685185561        1.4124383690
  C         0.1956925111       14.8124250522        3.5966675492
  C         1.3152953284        5.6394077720        1.9539330484
  C         2.9834877889        9.9338237680        4.3481356710
  C         1.9006580193        7.9431681410        2.6720212820
  N         3.6651580091       13.3530656596        2.4376778193
  N         1.8391274583       13.0381258791        3.2751138276
  N         2.3682807472        2.8658636423        2.6784299503
  N         4.0617254219        9.0921523074        4.0659676541
  N         4.9446748583       11.2767364342        3.0606594567
  N         2.7518118649       11.5805949390        3.7327600600
  N         5.4636958133        3.2858860348        3.3542427595
  N         6.0306232986       12.2936753572        3.0596107480
  N         0.2336297806        7.0681324126        2.0048805868
  N         5.1522251298        7.1316072720        3.1219140929
  N         6.5828975184        9.0049388350        3.7982356670
  N         0.0067801829        2.0781741320        1.8968797215
  N         0.9366867093        4.4359678876        3.2198646941
  N         6.6229741235        5.2732085962        3.6606070027
  N         1.6966832842        9.3506276602        3.3470016359
  N         2.4034206696        6.6712339691        2.4412155246
  C         8.8281644522        1.3406101192        3.7556075663
  C         7.2068405571        3.5125896568        1.8542412367
  C        11.1250835755        8.3999358256        2.3379523121
  C        11.6239112312       11.4076574373        4.3967507144
  C        13.2116539930        4.0913514846        3.6918853705
  C        12.9040428153        2.2688586132        2.4475359926
  C        12.6293399331        8.1904497603        1.5584609696
  C        11.8854983148        9.9068398780        4.3711769137
  C         8.1094098495       13.1575108687        3.4303301376
  C         6.9937040480        5.1611894891        1.4969524761
  C        10.3085851520        9.7294519771        2.3022016160
  C         9.3090773456        8.3922668743        2.0330813414
  N        11.2364990092       12.9458972081        3.7189299438
  N         9.7023490306       11.7454346019        4.2550268960
  N         9.3072761208        2.4423629428        3.4417595071
  N        11.0558624623        8.4339474418        3.6835188846
  N        12.3368899030       10.9091536070        2.9741000999
  N        10.1189009977       11.1707586390        1.8226158709
  N        12.4085061184        2.8955906756        3.6362667354
  N        13.4411587159       13.1276228939        2.1155162605
  N         7.3407207010        6.7851536418        4.1408819989
  N        11.7901942488        7.1722037679        3.5171354815
  N        13.0665276639        9.6374253925        2.6986313596
  N         6.4407154481        2.2940047162        5.4171091782
  N         8.0544872719        5.1055233763        4.2879837508
  N        13.6202408936        5.3023536117        2.6811739493
  N         8.7522504138        9.3351355473        3.7549687420
  N         9.4205511353        7.9769322382        4.1471190714
  C         2.9117340120       14.4725441230        2.7118628989
  C         0.9281366782       16.0989836831        2.5063500932
  C         3.9786703600       20.1928582266        3.4634109427
  C         4.5790540150       24.0912447891        1.1924650333
  C         6.4410274918       15.9628267937        3.6261948897
  C         5.8560535567       13.7743225418        2.5542095749
  C         5.3657096658       19.9336751116        3.3740429728
  C         4.8336851385       22.7716688451        2.5974343405
  C        -0.2704611046        1.5563595986        4.7664845679
  C         0.3670992297       17.9439157633        0.8442467675
  C         2.9389417935       21.9792581396        3.9460356889
  C         2.1166270696       19.7156569065        2.7002482741
  N         3.6489454824        1.1472923523        2.6129781821
  N         1.8016628881        0.1060276683        2.8787757571
  N         2.1781136706       15.6167732102        3.4777096529
  N         4.2065186242       21.5533860149        3.3450250408
  N         5.0617675093       24.4416906642        3.2339215448
  N         3.0616771209       23.4670276414        4.0026658680
  N         5.3080763857       15.1696593510        3.2528545936
  N         5.6635237058        1.1379339236        4.2684792566
  N         0.5394962097       18.9113172678        3.4917499973
  N         5.0769953084       18.9218619998        2.1096926424
  N         5.9341757635       21.5360627740        3.1957497642
  N         0.2276014664       14.8237359338        2.1756247480
  N         1.1045962014       17.8280022392        4.2776311153
  N         6.3525541367       17.3957333482        2.1235728061
  N         1.0791173777       21.3889345524        2.1197842618
  N         2.5195504470       19.3729465642        4.2240590401
  C         9.4334443414       13.8812410175        3.2583650218
  C         7.7741949279       15.5945967965        3.3218671134
  C        11.2746429234       20.1023188790        2.7425999286
  C        10.8658558174       24.1003723865        3.8086559400
  C        13.5888681938       16.4443092228        3.9851369232
  C        12.5138378372       14.2736217620        2.1294296875
  C        12.5584156444       19.9188820403        1.5632002554
  C        12.0454353929       22.4393196376        2.2029738740
  C         7.3908562987        1.1563246642        1.6563229157
  C         7.4548292862       18.1422208154        4.2765233734
  C        10.4086793818       21.3587111760        1.6378546581
  C         9.1872600754       19.7612760551        2.6015790981
  N        10.5480342807        0.8186471259        2.8064914023
  N         8.6717836881        0.3719239806        1.8428997346
  N         9.1986577904       15.2021064660        3.2109263108
  N        10.9656597455       20.8915581430        4.4800850182
  N        12.0173851253       24.3367460978        3.1041838943
  N         9.8128995073       24.1881610198        1.4599241901
  N        12.2514939108       15.3445889690        1.8996385928
  N        12.7168741922        0.7127110984        3.6754609369
  N         7.3992740351       19.7371637274        3.4008287122
  N        12.3837977594       18.5952846552        1.7723794434
  N        13.0512359803       21.1592052704        1.9349100904
  N         7.2828571299       14.3557569523        2.4906253547
  N         8.3393823778       17.0020617977        4.2636389125
  N        13.4491437573       17.0038790691        1.6132681475
  N         8.5212686205       21.1317441313        3.0700904421
  N         9.7308569626       18.7244873960        2.3403830366
  C        17.3158595365        1.9813717689        1.0615353144
  C        15.5107893626        3.7471865216        2.3642230359
  C        17.9490715201        7.9702590075        2.7262073834
  C        18.8915179820       12.0647351428        3.0348728518
  C        21.5218252815        3.5024927836        3.4623951871
  C        19.7091987760        2.0479385584        3.7968813556
  C        19.8885910734        7.7397695943        2.6868759182
  C        17.8238860628        9.5898459874        2.7671535318
  C        14.5634058673       14.0419292936        2.2316029944
  C        15.8187097366        5.0393656360        2.6801808887
  C        16.6664754022       10.5408902061        2.8977072921
  C        16.5775447328        7.6661201798        2.8585360972
  N        18.1483358286       13.4896717966        3.8440897850
  N        16.1000916110       12.2793655805        1.9743879630
  N        16.5242064773        3.2421266193        1.1564412165
  N        17.8906008444        8.0283264217        4.1022756114
  N        19.1867298256       10.8919680266        3.0607845780
  N        17.3158703913       11.9567100520        2.8270509861
  N        19.4349911201        2.7339851769        2.6543374809
  N        20.5005661125       12.7173505009        3.9280580351
  N        14.3684104115        6.3958774884        2.9127972922
  N        19.3690664453        6.5214584129        1.7349312462
  N        20.3465046402        9.0292583470        1.7783314657
  N        14.5350269196        3.0663441661        1.6963452372
  N        15.6252306939        5.0456345183        4.1333599858
  N        20.7860576012        4.9316647816        2.9690275410
  N        15.9804119027        9.2254689821        4.1221720104
  N        16.5444904265        6.4280777974        4.6490408858
  C        23.6431969896        1.6152124378        3.1950117852
  C        22.1975434144        3.6596211920        1.7713006334
  C        25.4251807273        7.7229987479        3.3508805690
  C        24.4793793016       11.6574562239        1.5999551591
  C        27.6687745653        4.5171196148        2.7411537352
  C        27.1486810528        1.8224681970        2.9427325999
  C        26.6270661300        7.7424012948        2.9460001330
  C        26.2540645615       10.3292990550        3.4056249826
  C        21.3161359612       13.8010295555        3.1875966214
  C        22.3388971115        5.8513221514        3.8075536147
  C        24.3042457141       10.5420675929        2.0992276065
  C        23.5517474815        7.7826995310        1.3185622886
  N        24.9926506706       13.4190412033        2.2621098052
  N        23.4952901869       13.5665438797        3.9316027243
  N        23.9498087837        3.0399116615        3.4893000975
  N        24.8667723547        8.9964352918        2.7943847810
  N        26.0657852881       11.7935177831        3.7384025576
  N        24.4027532318       11.6702979886        3.2260823939
  N        27.4435189181        3.2057475408        3.3911420732
  N        27.5407228462       12.5624612321        3.3935996709
  N        21.7716366835        7.4269039565        2.7873943852
  N        26.6560081247        6.1447124917        2.8560302097
  N        27.2379341682        8.8457502785        2.8427778826
  N        21.9442080528        1.8597902043        3.2930426667
  N        23.0388113707        4.6668102737        1.5631454616
  N        27.9542669194        5.7944071957        3.1059884625
  N        22.8798013016        9.2217862936        1.0327152849
  N        23.4999518530        7.4456667254        4.1942453494
  C        16.0579803393       13.9587500253        1.5011918316
  C        15.4500062640       16.5485468706        2.2653973353
  C        17.7472629387       20.9349823726        2.9688618884
  C        17.3339640830       23.9039779719        2.9388351139
  C        21.6625679225       15.1434840376        3.9786841549
  C        19.7936485926       13.6172604631        3.7144350014
  C        20.1985619129       20.8607798075        1.8014928394
  C        18.6675287025       22.4023647865        2.1515134207
  C        14.7855190604        2.1663811342        2.7751647947
  C        14.0729870224       18.2198256030        3.5272879335
  C        17.1050589142       22.4627639441        3.1870947996
  C        16.0016199196       20.7839304724        4.0339705254
  N        17.8818344430        0.6867274490        2.9655285580
  N        16.2357077579        1.5854804054        4.9167069759
  N        16.7205300309       15.1878995649        2.8754685142
  N        17.7326824764       20.9631860945        4.4098955930
  N        18.7715941292       23.6052722573        1.9971739419
  N        17.4283489896       23.7000304926        4.3448336051
  N        19.4202369772       15.4316803949        3.7076642688
  N        19.9203794549        0.8131090812        2.6492947937
  N        14.2831888175       19.7589552868        3.2475070964
  N        19.2140374895       20.1994378419        4.0049251993
  N        20.7553353708       21.9378670838        1.9043159930
  N        14.5527560522       15.3590394802        3.2195629021
  N        15.4379379724       17.8891324355        2.9471681873
  N        20.7198286932       16.6669139851        1.7091349874
  N        15.2744312404       22.2406873457        3.6689073495
  N        16.2933638905       19.3918726315        3.3491394226
  C        23.8747252617       14.8085702596        2.3782504246
  C        22.2831957993       16.2064911423        3.7153476627
  C        25.3254924266       20.6212974945        2.4725921208
  C        25.7805852179       23.4841955944        2.7816350958
  C        27.9896396469       16.3109342805        2.2688174437
  C        27.5721936650       14.0455802377        3.8041265395
  C        26.9889296186       20.6403434137        2.7346994109
  C        26.0368108832       22.0349702533        3.9203613628
  C        22.0907711227        1.4577839244        1.3177437919
  C        21.4277094737       17.6621361327        2.6412712757
  C        24.8772303724       22.2571438137        2.1016158370
  C        23.4124354689       20.6869461942        3.3436122863
  N        25.2918849857        1.4376425344        2.7067013353
  N        22.9182910927        0.4381262267        2.3527573917
  N        23.6778364121       15.9537702784        1.7286347349
  N        25.3118824711       20.6889719337        3.9253213861
  N        26.3901732643       23.3391192338        4.5219999301
  N        24.3300339604       23.6410519604        2.5861345363
  N        26.8401124291       14.9919282796        4.3267104305
  N        27.2577482127        0.4141657197        4.3757672883
  N        21.6517007571       19.3058187822        2.7021625230
  N        26.7278680076       19.0674456502        3.0691334886
  N        27.7680402399       21.6216321830        2.9080188235
  N        21.7593999069       14.8332116163        1.2966202227
  N        22.1958536578       17.6237379431        4.2570380157
  N        27.5315128004       17.8967202319        3.8484671508
  N        22.4379075832       21.6853305228        3.5113829367
  N        23.6217877009       19.1802181710        3.2250480440
     224
 i =       37, E =     -1994.9570826718
  C         1.4339378348        1.6940196035        2.4074373091
  C         0.3964613983        3.3606700183        2.8262102875
  C         4.1626167019        8.4862971326        1.2212491772
  C         4.7299044397       11.4587732155        1.3992846858
  C         6.5290165462        4.0564382587        3.2124562277
  C         5.5561429917        2.0069616251        2.1721032956
  C         5.9383462951        8.4616490698        2.7100274078
  C         4.7052807261        9.8947003266        1.4075276533
  C         0.1653096951       14.8121855505        3.6192223923
  C         1.3342418800        5.6316541301        1.9726022182
  C         3.0049636829        9.9724200029        4.3295098825
  C         1.9260399396        7.9729056477        2.6117648270
  N         3.6653548262       13.3653134940        2.4301300949
  N         1.8508111597       13.0333247912        3.1832116404
  N         2.3912813838        2.8655328538        2.6563059356
  N         4.0682282364        9.0675602417        4.1118719792
  N         4.9237160542       11.3203850479        3.0035729708
  N         2.7659701944       11.6026037471        3.7607280111
  N         5.4836917799        3.2940577285        3.3412290239
  N         6.0014681354       12.2921475841        3.0875895704
  N         0.2461290904        7.0522804023        2.0426243548
  N         5.1520996328        7.1302403966        3.1102481179
  N         6.5669839287        9.0197215083        3.8299435722
  N         0.0175905056        2.0662947998        1.9063849878
  N         0.9841360813        4.4690749449        3.1687775430
  N         6.6024644400        5.2723726696        3.5253935015
  N         1.7156442148        9.3675394926        3.3505869597
  N         2.4058115140        6.7002137141        2.5270230346
  C         8.8088408268        1.3171241710        3.7794470684
  C         7.1909332845        3.5412658941        1.8576942777
  C        11.1194586560        8.3867788105        2.2990872359
  C        11.6225121478       11.3965179550        4.3401381852
  C        13.2306017556        4.0894551538        3.7056345841
  C        12.9114749375        2.2770702787        2.5337769543
  C        12.6242733201        8.2106248156        1.5735000842
  C        11.8672338164        9.9070529743        4.4060848936
  C         8.0996219912       13.1301538902        3.4404823252
  C         6.9574186297        5.1835009593        1.5131511340
  C        10.3086150200        9.7179858379        2.2614297985
  C         9.2953992442        8.3936537740        2.0256048418
  N        11.2359515929       12.9476869960        3.7004119902
  N         9.7167850308       11.7644475715        4.3537816230
  N         9.3038274149        2.4329666603        3.4431440762
  N        11.0593090000        8.4497147104        3.6742470557
  N        12.3256379416       10.9116918663        2.9141683905
  N        10.1388961086       11.1606641815        1.8105741396
  N        12.4039250537        2.8831231744        3.6216395882
  N        13.4363903566       13.1206034649        2.0644952664
  N         7.3309503611        6.7878650409        4.1248644512
  N        11.8148102951        7.1831292660        3.5512415966
  N        13.0585951068        9.6653663989        2.6861231517
  N         6.4447901980        2.2867789882        5.4879475844
  N         8.0311282092        5.1025006913        4.3471217325
  N        13.6198676680        5.3054212436        2.6438785078
  N         8.7597955822        9.3042341252        3.8536375627
  N         9.4103972457        7.9581275222        4.0509863835
  C         2.9237950015       14.4951757305        2.8277538096
  C         0.9380836245       16.0802337221        2.5019475319
  C         3.9724908804       20.1784762193        3.5278753197
  C         4.6267091780       24.0709998170        1.1631323265
  C         6.4459757258       15.9142062910        3.5919247801
  C         5.8392223009       13.7638973663        2.5550404115
  C         5.3684383296       19.9239195627        3.3944539545
  C         4.8146829925       22.7714687969        2.5693671227
  C        -0.2786427500        1.5569768300        4.7393206985
  C         0.3915740364       17.9519218004        0.8706146213
  C         2.9405180402       21.9855376810        3.9658575068
  C         2.1304576425       19.7190633374        2.7386674521
  N         3.6755058573        1.1617696811        2.5938710691
  N         1.7967249626        0.1288671502        2.7605830988
  N         2.1767687096       15.6150656479        3.4344443247
  N         4.1842271703       21.5316652286        3.2950159574
  N         5.0867275352       24.4327636417        3.2432010419
  N         3.0772862871       23.4851838835        3.9455986046
  N         5.3027936437       15.1632438765        3.2845273014
  N         5.6802539072        1.1686960802        4.2891452816
  N         0.5734843924       18.9235168661        3.4611430474
  N         5.0915236842       18.8940329937        2.1076358266
  N         5.9322770220       21.5247293683        3.1595236655
  N         0.2248608072       14.7989682350        2.1732573232
  N         1.1049413581       17.8002446985        4.2958718527
  N         6.3499844487       17.3674425826        2.1287166447
  N         1.0648770591       21.3922799264        2.0118106839
  N         2.5188030036       19.3300885134        4.2762805746
  C         9.4220908031       13.8908504358        3.2530027301
  C         7.7371756887       15.5892657786        3.3606397447
  C        11.2863894365       20.0969995354        2.8525782290
  C        10.8656720899       24.0818498186        3.7604076869
  C        13.6316288682       16.4504726269        3.9308618307
  C        12.5244069890       14.2696246141        2.1424722948
  C        12.5526301512       19.8970372957        1.5033688184
  C        12.0381790191       22.4240611082        2.1833363109
  C         7.3987427707        1.1628864931        1.7611934054
  C         7.4117787421       18.1379893801        4.2472968823
  C        10.4018070116       21.3753900656        1.5691388549
  C         9.2081976711       19.7390581639        2.5412573531
  N        10.5449389545        0.8176962861        2.7786738381
  N         8.6863729699        0.3670414413        1.8067386154
  N         9.1993486853       15.2117391726        3.2916186053
  N        10.9454523331       20.8931273581        4.5490965699
  N        12.0202904970       24.3074353651        3.1623901599
  N         9.8049320979       24.1980616480        1.4491772855
  N        12.2364019257       15.3596882709        1.8050820697
  N        12.7252126749        0.6806269512        3.7103304492
  N         7.4052406787       19.7197800460        3.3692681040
  N        12.3824169514       18.5879172549        1.7238564534
  N        13.0750014176       21.1609582517        1.9944952945
  N         7.3008015925       14.3172624796        2.5145063691
  N         8.3018822107       17.0114296165        4.2865373221
  N        13.4286837649       17.0287172811        1.6388062357
  N         8.5212114179       21.1189170254        3.0394925968
  N         9.7675598237       18.6949777720        2.4233450199
  C        17.3142196248        2.0128941452        0.9980096070
  C        15.5121653577        3.7677095928        2.3159932581
  C        17.9452449465        7.9808276273        2.7802318137
  C        18.8613998933       12.0673557952        3.0267917633
  C        21.5030698358        3.4843223706        3.4131564314
  C        19.6979912374        2.0517639127        3.8092087704
  C        19.8706161800        7.7186316869        2.6329000747
  C        17.8280721421        9.5953638095        2.7674431676
  C        14.5353151425       14.0612193018        2.2082531187
  C        15.7742183469        5.0612442961        2.7365580580
  C        16.6661891204       10.5498560372        2.8952369800
  C        16.5900089170        7.6741837325        2.9015213767
  N        18.1477056725       13.4754890298        3.8748150884
  N        16.0825508665       12.2596504122        2.0223514912
  N        16.5122240255        3.2427187998        1.1616811431
  N        17.8662731203        8.0553910623        4.0907289798
  N        19.1717668935       10.8966693477        3.0668505158
  N        17.3024682495       11.9722737308        2.8317009111
  N        19.4156141125        2.7297852117        2.6816485552
  N        20.4902323603       12.7406192218        3.8847176538
  N        14.3795994580        6.4270119301        2.9012780702
  N        19.3696133273        6.5246561517        1.7785799003
  N        20.3420584952        9.0303008480        1.6874475114
  N        14.5219007540        3.0829628250        1.6777470975
  N        15.6017729075        5.0866625619        4.1074588831
  N        20.7822266954        4.9227391730        3.0130801771
  N        15.9632665786        9.2249635031        4.1343837122
  N        16.5655432644        6.4182201438        4.6363718382
  C        23.6246373571        1.6025805721        3.2944567851
  C        22.2069202364        3.6597105081        1.7806985006
  C        25.4427327382        7.7457783276        3.4041068766
  C        24.5050875523       11.6547531050        1.5593345191
  C        27.6928369264        4.5135936545        2.8175727413
  C        27.1369854422        1.7984748549        2.9500250583
  C        26.6430847768        7.7446272512        3.0283284566
  C        26.2721628134       10.3495399702        3.3894107960
  C        21.3181355004       13.8485225670        3.1017129895
  C        22.3526940981        5.8114472459        3.8103127181
  C        24.3023537558       10.5459514347        2.0954303239
  C        23.5757482486        7.7944931857        1.3551772236
  N        25.0053535038       13.4270146066        2.2534181465
  N        23.5027170794       13.5917708168        3.8907224188
  N        23.9670570521        3.0272545064        3.4525746507
  N        24.8867503239        8.9976340575        2.8450704743
  N        26.0938657775       11.7860023965        3.8224909983
  N        24.3812520469       11.6824668735        3.2281492091
  N        27.4412493823        3.1869509327        3.3980822633
  N        27.5427308614       12.5371050856        3.4007761929
  N        21.7740904526        7.4035966242        2.7650070602
  N        26.6776901654        6.1148516410        2.8318741805
  N        27.2468756711        8.8509524888        2.8726929903
  N        21.9548437854        1.8552891595        3.3610719064
  N        23.0648185308        4.6580776601        1.5993904139
  N        27.9793512877        5.7974783051        3.0886359419
  N        22.8817460224        9.2397976221        1.0542644739
  N        23.5154377256        7.4299843231        4.1801008409
  C        16.0416463989       13.9104998463        1.5865319530
  C        15.4405284815       16.5646773517        2.2324360449
  C        17.7382647937       20.8948642907        3.0055286376
  C        17.3101072110       23.8992868633        2.9631430189
  C        21.6629331961       15.1507912716        3.9414008387
  C        19.7974335509       13.6117994589        3.7589202617
  C        20.1808686488       20.8994790914        1.7773234827
  C        18.6532624810       22.3953629496        2.1698736614
  C        14.7682422598        2.1751063247        2.8190981313
  C        14.0671599047       18.2115237389        3.5385475627
  C        17.1062534989       22.4172321305        3.1794926877
  C        16.0113545028       20.7618757043        4.0808513041
  N        17.8356021942        0.6740834432        2.9402154623
  N        16.2531167765        1.6118913141        4.8910043199
  N        16.7095507041       15.1610179133        2.8714282625
  N        17.7312511705       20.9446219482        4.3924214042
  N        18.7342094508       23.6031032949        1.9620772260
  N        17.4260873801       23.6975146340        4.3409360261
  N        19.4316297275       15.4303990867        3.7411011657
  N        19.8984420154        0.8051691625        2.6882775587
  N        14.2845508501       19.7411131248        3.3106796007
  N        19.2198866813       20.2029015531        3.9278782346
  N        20.7309101649       21.9763324397        1.9351713787
  N        14.5759974856       15.3631038570        3.1410740075
  N        15.4221036355       17.8942350979        2.9395214076
  N        20.7186810400       16.6768654135        1.7961150449
  N        15.2626193563       22.2029235685        3.6905689959
  N        16.2830028158       19.3633604333        3.3061676522
  C        23.8518674954       14.8383145037        2.3924228696
  C        22.2638213603       16.2316806289        3.6524132513
  C        25.3015501494       20.6304615589        2.4515302905
  C        25.8192715138       23.4660064164        2.7519545517
  C        27.9891476146       16.2874020282        2.0688174437
  C        27.5709270866       14.0652801945        3.8192763384
  C        26.9895685739       20.6562805473        2.7747013289
  C        26.0393658517       22.0484539517        3.9196524723
  C        22.0804305423        1.4473094564        1.3557219710
  C        21.4265785494       17.6715148313        2.6343184379
  C        24.9047059686       22.2506999556        2.0895859532
  C        23.4090710193       20.7000978096        3.3057342068
  N        25.2946266924        1.3879776539        2.7237625618
  N        22.9373107458        0.4342154880        2.3392649637
  N        23.6576369079       15.9569240119        1.7698030733
  N        25.3209985029       20.7052416949        3.9710527545
  N        26.4095825163       23.3334500498        4.4852679608
  N        24.3696191838       23.6161597289        2.5293729184
  N        26.8071191401       14.9887053955        4.3270421634
  N        27.2503764545        0.4042268445        4.2238846784
  N        21.6423335771       19.3197293944        2.6778060645
  N        26.7368793322       19.1138288102        3.0102828573
  N        27.7670413698       21.6417918441        2.9500348917
  N        21.7494410080       14.8569077662        1.3262099175
  N        22.1912419967       17.6266760598        4.2425040295
  N        27.5370586345       17.8871831210        3.9577976881
  N        22.4555234487       21.7067506968        3.5039198843
  N        23.5799845845       19.1911404872        3.2196609918
     224
 i =       38, E =     -1996.9645541084
  C         1.4389610249        1.6913986013        2.3347187424
  C         0.3992494922        3.3199578805        2.8118497828
  C         4.1384006847        8.4909081682        1.2417179785
  C         4.7404141650       11.4254748926        1.3802900463
  C         6.5370768200        4.0307539107        3.2091230450
  C         5.5706843289        2.0119144719        2.2680174244
  C         5.9515221578        8.4624351040        2.7337606542
  C         4.7014179857        9.8720475881        1.3902525879
  C         0.1522113644       14.8430085764        3.6401848964
  C         1.3222885934        5.6129711215        1.9916063198
  C         2.9948912659        9.9907951568        4.3113204562
  C         1.9188505658        7.9744849733        2.5646946197
  N         3.6766637202       13.3658140719        2.4324629495
  N         1.8739008280       13.0484586649        3.0820941383
  N         2.3989500686        2.8577999194        2.6348408184
  N         4.0590183081        9.0269924041        4.1582486255
  N         4.9129353181       11.3251994758        2.9483793579
  N         2.7756643319       11.5988509945        3.8017626808
  N         5.4719125033        3.2911806930        3.3163823859
  N         6.0041397871       12.3198374838        3.1114015360
  N         0.2091294175        7.0351363204        2.0693643497
  N         5.1535470452        7.1587356893        3.1010318303
  N         6.5787786521        9.0118829628        3.8799143471
  N         0.0145891586        2.0362416139        1.9222782618
  N         0.9960600482        4.4741281022        3.1083226105
  N         6.6281564469        5.2555084076        3.3733687806
  N         1.6968184289        9.3607162360        3.3528207056
  N         2.3783579580        6.6925963986        2.6190712702
  C         8.7827001797        1.2860807534        3.8059885259
  C         7.1783128121        3.5816655701        1.8636456911
  C        11.1195998107        8.3865586752        2.2478772903
  C        11.6139135200       11.3771937186        4.2912848567
  C        13.2548408745        4.0777634862        3.7190585472
  C        12.8924630517        2.3023938106        2.6110476940
  C        12.6207306703        8.1976282898        1.5966594954
  C        11.8717616029        9.8918292927        4.4274761372
  C         8.1135455873       13.1388204834        3.4429036440
  C         6.9702949129        5.1781967514        1.5387141554
  C        10.3286293084        9.7147383559        2.2192755542
  C         9.2890809739        8.4202951469        2.0081919701
  N        11.2307771109       12.9353125636        3.6851313293
  N         9.7349614420       11.7697082353        4.4429619911
  N         9.2876934987        2.4160392493        3.4489009948
  N        11.0782378831        8.4645008240        3.6529795865
  N        12.3021962161       10.8979580541        2.8536212832
  N        10.1502166243       11.1548880018        1.7974738805
  N        12.3746002350        2.8946616871        3.6420404999
  N        13.4481408358       13.0975569234        2.0124990898
  N         7.3651305818        6.7636486676        4.0975131568
  N        11.8316429349        7.1809323330        3.5897455993
  N        13.0656092757        9.6657717737        2.6867802963
  N         6.4366707158        2.3126247802        5.5447099390
  N         8.0800936573        5.1049154168        4.3994341148
  N        13.6146545568        5.2957619040        2.6328046828
  N         8.7790069294        9.3044979714        3.9400089899
  N         9.4101594584        7.9683853553        3.9711588908
  C         2.9503011280       14.5227939035        2.9381544571
  C         0.9626120718       16.0930112423        2.4928887378
  C         3.9732166239       20.2040225900        3.5934730290
  C         4.6257970071       24.0544997351        1.1364308877
  C         6.4290674148       15.9057928946        3.5674574095
  C         5.8384244579       13.7717211199        2.5647093499
  C         5.3602231885       19.9189561866        3.4184250290
  C         4.8097878923       22.8057770588        2.5439035748
  C        -0.2778519776        1.5336012223        4.6998680954
  C         0.3943847084       17.9709321201        0.8850970126
  C         2.9578512086       21.9955426847        3.9710736558
  C         2.1484528386       19.7253787629        2.7746655980
  N         3.6860377541        1.1756544475        2.5862056557
  N         1.7936620454        0.1127625065        2.6269383246
  N         2.1894657173       15.6232624412        3.3919501635
  N         4.1898501694       21.5403636993        3.2477249943
  N         5.0671445788       24.4541944306        3.2568121411
  N         3.0631891511       23.4909188073        3.8954771224
  N         5.2879273424       15.1757108288        3.3290714242
  N         5.6923283690        1.1890827164        4.2990898386
  N         0.6172786077       18.9415162503        3.4363730221
  N         5.0890995125       18.8811775073        2.0853733480
  N         5.9311834577       21.5226885105        3.1235239264
  N         0.2296464302       14.8147270779        2.1833610028
  N         1.0927008629       17.8034422025        4.3011353602
  N         6.3239896561       17.3764714592        2.1285443308
  N         1.0800409779       21.3945111670        1.9111901965
  N         2.5378886796       19.3240296928        4.3380590958
  C         9.4176090482       13.8818889223        3.2564069547
  C         7.7000825439       15.5792343824        3.3760576690
  C        11.2931420561       20.1126767093        2.9526992289
  C        10.8591165066       24.0596187576        3.7136119457
  C        13.6529334429       16.4445352168        3.8810622682
  C        12.5431567784       14.2210981281        2.1586863239
  C        12.5540722436       19.8858333429        1.4787845035
  C        12.0545619107       22.4327242234        2.1616758551
  C         7.3794611588        1.1997097104        1.8750236797
  C         7.3715106903       18.1183928734        4.2140215584
  C        10.3845054053       21.3777983675        1.5173431472
  C         9.1864047704       19.7091251071        2.4804426399
  N        10.5336024855        0.8069021893        2.7626114858
  N         8.6637986534        0.3944434818        1.7640492067
  N         9.1955908935       15.2099719889        3.3806765982
  N        10.9471672812       20.9116146338        4.6073337449
  N        12.0364369028       24.3012006465        3.2286753948
  N         9.7978185800       24.1896342079        1.4633530579
  N        12.2219237364       15.3283685429        1.7392679827
  N        12.7198883238        0.6844706514        3.7420125980
  N         7.3901599864       19.6822173066        3.3306543972
  N        12.3723300885       18.5957594643        1.7294249017
  N        13.1209763894       21.1745491929        2.0641099438
  N         7.2982431273       14.3174001688        2.5304246844
  N         8.2811080191       17.0164008399        4.3039152997
  N        13.4329882072       17.0503703768        1.6780359052
  N         8.4988199614       21.0944885674        3.0072302218
  N         9.7904485537       18.6977712940        2.5203385766
  C        17.3254962369        2.0379748873        1.0174391522
  C        15.5308703787        3.7472207523        2.2598060077
  C        17.9328591041        7.9754531985        2.8141533604
  C        18.8610592780       12.0953356081        3.0210410533
  C        21.4867797513        3.4927516317        3.3665620938
  C        19.7213068605        2.0245835476        3.8097117263
  C        19.8581036590        7.7203438944        2.5673087976
  C        17.8269378252        9.5973635700        2.7684490732
  C        14.5203567040       14.0856008388        2.2013480551
  C        15.7287616075        5.0515977826        2.7617859423
  C        16.6847212149       10.5315165455        2.9065903904
  C        16.5730361045        7.6614011480        2.9510238357
  N        18.1708611233       13.4936048592        3.8721179625
  N        16.0934825775       12.2621099881        2.0696777346
  N        16.5393284856        3.2383290205        1.1826250848
  N        17.8520176922        8.0551915502        4.1006764863
  N        19.1724119347       10.8957841024        3.0747857662
  N        17.3509625304       11.9590122592        2.8420350026
  N        19.4281257583        2.6961566375        2.7018566987
  N        20.4884697378       12.7212997997        3.8360963011
  N        14.3758378166        6.4303778066        2.8849041361
  N        19.3786190824        6.5411313521        1.8331532669
  N        20.3404104575        9.0567171315        1.6179255510
  N        14.5164406475        3.0841846586        1.6393273635
  N        15.5765561367        5.0800351368        4.0751949915
  N        20.7656828748        4.9387102408        3.0644273096
  N        15.9553853993        9.2071660241        4.1484490209
  N        16.5656337236        6.4085722433        4.5987387094
  C        23.5792693250        1.6078794929        3.4098682983
  C        22.2066848826        3.7000349121        1.7892703383
  C        25.4365548062        7.7406358570        3.4488779824
  C        24.5162929258       11.6461221135        1.5118937400
  C        27.7187933974        4.5186829327        2.8921454425
  C        27.1117118033        1.7874253169        2.9544020797
  C        26.6345904836        7.7748764327        3.1081040455
  C        26.2585374796       10.3592625895        3.3872656030
  C        21.3200116167       13.8678985168        3.0212663908
  C        22.3389958818        5.8085529596        3.7993733026
  C        24.3049380842       10.5237097633        2.1030029867
  C        23.6040171568        7.8079439403        1.4114792611
  N        25.0226344023       13.4216788292        2.2493350097
  N        23.4891442191       13.5582730219        3.8568484525
  N        23.9644244577        3.0336568792        3.4191033868
  N        24.8983728931        8.9639663443        2.9015208226
  N        26.1035702452       11.7663075811        3.8832895400
  N        24.3658144092       11.6600340526        3.2309477069
  N        27.4449623739        3.1874102839        3.3961071191
  N        27.5611951601       12.5255546039        3.3980850311
  N        21.7761170915        7.4051505973        2.7632217756
  N        26.6893896763        6.0936682701        2.7975658092
  N        27.2398223746        8.8841222452        2.9001758709
  N        21.9616690329        1.8641815230        3.4299461903
  N        23.0649702334        4.6971301645        1.6709626653
  N        27.9630426541        5.8007080619        3.0750165222
  N        22.8845677177        9.2560783922        1.0614326477
  N        23.5146873001        7.3854954136        4.1761322844
  C        16.0437119776       13.9042420269        1.6576169756
  C        15.4178469878       16.5952046232        2.1872957621
  C        17.7421237723       20.8926474994        3.0403951153
  C        17.3000386895       23.9131807866        2.9899758496
  C        21.6641851445       15.1542566947        3.8986620467
  C        19.8283866203       13.5999621413        3.8098778059
  C        20.1753508306       20.9036043572        1.7454555932
  C        18.6563360509       22.3903746180        2.1843487452
  C        14.7610302229        2.1691865931        2.8739974545
  C        14.0783465524       18.2307272213        3.5382072244
  C        17.1239641523       22.4109001615        3.1780567053
  C        16.0430787169       20.7831502142        4.1204647534
  N        17.8165834851        0.6680275755        2.9091310170
  N        16.2891518328        1.6341667617        4.8432502345
  N        16.7059967153       15.1836412703        2.8477703775
  N        17.7390722832       20.9546177148        4.3547534915
  N        18.7049927989       23.6029697953        1.9127590444
  N        17.4299014518       23.7221266747        4.3129764733
  N        19.4657654428       15.4093691288        3.7667906552
  N        19.9033239733        0.7613198153        2.7212467292
  N        14.3115035557       19.7619920623        3.3650470088
  N        19.2161886809       20.2205276082        3.8516082691
  N        20.7122231460       21.9809179683        1.9796846320
  N        14.5941445300       15.3682483233        3.0759334119
  N        15.4242520132       17.9098923960        2.9170662704
  N        20.7061365608       16.6848229454        1.8631981024
  N        15.2625828995       22.2194215944        3.7150811071
  N        16.2887434280       19.3725471600        3.2596477300
  C        23.8099088559       14.8077719689        2.4053419353
  C        22.2623427955       16.2273640293        3.5898153740
  C        25.2881023241       20.6317329309        2.4365197770
  C        25.8360456791       23.4707009218        2.7087678144
  C        27.9854982504       16.2946034679        1.8688174437
  C        27.5711539217       14.0798088267        3.8355363618
  C        26.9808914628       20.6462913679        2.8072105219
  C        26.0340827440       22.0686005230        3.9216967686
  C        22.0672867703        1.4408629665        1.4041969240
  C        21.4273554558       17.6651827750        2.6295921567
  C        24.9322160320       22.2520302509        2.0700267568
  C        23.4028037320       20.7064123166        3.2712456226
  N        25.2767854024        1.3599977277        2.7391499524
  N        22.9420629132        0.4216623790        2.3255269329
  N        23.6498042422       15.9067978645        1.7771521874
  N        25.3268070152       20.7117031600        3.9917196725
  N        26.4021709008       23.3420363844        4.4508269282
  N        24.3920276040       23.6113186489        2.4633658694
  N        26.7898911089       14.9863029002        4.3210792031
  N        27.2296094602        0.4037006364        4.0876230704
  N        21.6397550789       19.3110160147        2.6547477572
  N        26.7351609692       19.1143903036        2.9727837534
  N        27.7655081399       21.6520694848        2.9858912692
  N        21.7467579736       14.8616865894        1.3503986719
  N        22.1967251753       17.6097492816        4.2320515517
  N        27.5231475322       17.9065690040        4.0437341812
  N        22.4757453511       21.7229218051        3.4948178304
  N        23.5391872630       19.2039604815        3.2191785732
     224
 i =       39, E =     -1998.7651108054
  C         1.4632633792        1.7447196761        2.2562803170
  C         0.3618066511        3.2907032321        2.8058419786
  C         4.1194960876        8.5277790170        1.2429562922
  C         4.7377044351       11.4021517001        1.3597234464
  C         6.5300364412        3.9919023462        3.2233278867
  C         5.5805248920        2.0016544796        2.3696812565
  C         5.9205711277        8.4549229147        2.7484814638
  C         4.6899683432        9.8799670918        1.3698493465
  C         0.1541530346       14.8539206408        3.6627884629
  C         1.3025500436        5.6105727989        2.0150679733
  C         2.9631128439       10.0349310243        4.3034040518
  C         1.9487770439        7.9764078368        2.5258502035
  N         3.6889566432       13.3774567008        2.4441471585
  N         1.9078408266       13.0436559007        2.9690168045
  N         2.3883419767        2.9121344925        2.6137136506
  N         4.0388314907        9.0263001948        4.1883228564
  N         4.9044127182       11.3637619879        2.8951484371
  N         2.7630649001       11.6120200552        3.8489237158
  N         5.4447447138        3.2796578839        3.2748461664
  N         6.0078450058       12.3072993293        3.1367000179
  N         0.2112151263        7.0330980435        2.0706662379
  N         5.1309845652        7.1554834576        3.0975235458
  N         6.5637223374        8.9960970552        3.9447962023
  N        -0.0228901697        2.0163296898        1.9279756973
  N         0.9855526367        4.4805541198        3.0354361750
  N         6.6439558448        5.2247548123        3.1807299828
  N         1.6693269331        9.3537659500        3.3569181342
  N         2.3840012345        6.6727159567        2.7280104294
  C         8.7896116994        1.2970568937        3.8357168051
  C         7.1264641794        3.6070167835        1.8629412034
  C        11.0980878233        8.4024401551        2.1855454259
  C        11.6074133075       11.3729380658        4.2522264960
  C        13.2930369333        4.0891262759        3.7383284356
  C        12.8969591263        2.3163999541        2.6716359232
  C        12.6106610287        8.1881324829        1.6299562455
  C        11.8731568891        9.8981552210        4.4463002545
  C         8.1134137550       13.1429458386        3.4340946831
  C         6.9505462031        5.1784068698        1.5616525101
  C        10.3573891609        9.7173163106        2.1737349440
  C         9.2692043449        8.4426048909        1.9905680154
  N        11.2243983478       12.9367581254        3.6739758112
  N         9.7539533340       11.7875658098        4.5156398887
  N         9.2714561803        2.4442726221        3.4705918108
  N        11.1003711533        8.4830642580        3.6152278960
  N        12.2820547160       10.9064305608        2.7902458569
  N        10.1701699801       11.1553028623        1.7930678297
  N        12.3726684374        2.8989204484        3.6938609640
  N        13.4571762741       13.1018116866        1.9595113403
  N         7.3778834329        6.7472638063        4.0639795110
  N        11.8316741791        7.2015659406        3.6330418148
  N        13.0560475573        9.6730215829        2.7075006157
  N         6.3978832035        2.3003140675        5.5795465908
  N         8.0817101504        5.0804212123        4.4362593303
  N        13.6293883042        5.3128694160        2.6435834434
  N         8.8041435673        9.3111500969        4.0009221909
  N         9.4000571510        7.9791382585        3.8989946150
  C         2.9704420982       14.5341717222        3.0479800528
  C         1.0012543602       16.0990931640        2.4689702257
  C         3.9606209873       20.2148969984        3.6667844740
  C         4.6314232391       24.0366696585        1.1150781523
  C         6.4249886836       15.9248430045        3.5550588027
  C         5.8567806131       13.7750064227        2.5833546448
  C         5.3552346662       19.9123280150        3.4455218186
  C         4.7825300345       22.8224054993        2.5217792041
  C        -0.2637658556        1.5097411212        4.6503621987
  C         0.3952789737       17.9369921476        0.8916050293
  C         2.9558849303       21.9828912498        3.9635811151
  C         2.1198253245       19.6899552792        2.8122920626
  N         3.6817727514        1.1937479059        2.5898643151
  N         1.8268092557        0.1367154738        2.4717031364
  N         2.2105097369       15.6106691213        3.3583063584
  N         4.1779078836       21.5296353365        3.2007457496
  N         5.0430813697       24.4539817009        3.2767828196
  N         3.0728855465       23.4658707260        3.8555478780
  N         5.3049924768       15.1825864138        3.3920855459
  N         5.6905221544        1.1734540833        4.3045293389
  N         0.6377165594       18.9029574924        3.4218436587
  N         5.0849393444       18.8699152819        2.0567734705
  N         5.9200509701       21.5220156320        3.0867883558
  N         0.2523406410       14.8073766306        2.2146495511
  N         1.0962984402       17.7973387605        4.3058180607
  N         6.3375247529       17.4164652621        2.1298686226
  N         1.0842661597       21.3571757303        1.8266956231
  N         2.5363126629       19.3206214783        4.3988814366
  C         9.4203464929       13.8720339610        3.2647351113
  C         7.6710085293       15.5428644108        3.3669783083
  C        11.3017310167       20.0995747094        3.0451452364
  C        10.8302071654       24.0562330586        3.6660715046
  C        13.6569078515       16.4477899347        3.8390900769
  C        12.5605129904       14.1788554620        2.1799332358
  C        12.5486576731       19.8702119219        1.4936738052
  C        12.0639616911       22.4565080150        2.1370779457
  C         7.3597976826        1.1899383035        1.9912088099
  C         7.3823471522       18.1021965495        4.1816065634
  C        10.3985033334       21.3825444715        1.4660774729
  C         9.1579243510       19.6938367476        2.4183181642
  N        10.5348007798        0.8113088323        2.7526652270
  N         8.6831323174        0.4455042582        1.6973709970
  N         9.2149622766       15.2119747903        3.4826104093
  N        10.9644304035       20.8968691812        4.6506454520
  N        12.0323681815       24.3149937990        3.3031159449
  N         9.7869539198       24.1792525030        1.4953828902
  N        12.2060765988       15.3036033879        1.7110012445
  N        12.7321940210        0.6673953940        3.7630800182
  N         7.3849857845       19.6516538702        3.2914893217
  N        12.3643840610       18.5752632684        1.7798761347
  N        13.1552821712       21.1840021498        2.1512292533
  N         7.2930067128       14.3163904038        2.5418688269
  N         8.3142905550       17.0000271282        4.3198183890
  N        13.4419544437       17.0788771787        1.7274850424
  N         8.5019048778       21.0845665943        2.9731468818
  N         9.8011325185       18.6964221575        2.6433965337
  C        17.3421242133        2.0764753794        1.0840619576
  C        15.5392384321        3.7390706697        2.1888063250
  C        17.9353606344        7.9910980478        2.8193661253
  C        18.8333526387       12.1256048429        3.0193863075
  C        21.4606026824        3.5200615079        3.3171706879
  C        19.7445724535        2.0146465125        3.8034866194
  C        19.8403021721        7.6857370736        2.4855197723
  C        17.8504034504        9.6007802685        2.7682580115
  C        14.5064884090       14.1283530565        2.2085237324
  C        15.6973632394        5.0723645748        2.7392443212
  C        16.7424808677       10.5426541575        2.9310259293
  C        16.5591078971        7.6844650550        3.0066193830
  N        18.1678635729       13.5124049834        3.8494977526
  N        16.0925502925       12.2538481533        2.1276013842
  N        16.5609237149        3.2547148721        1.1994871571
  N        17.8640271896        8.0670700390        4.1393815808
  N        19.1519576411       10.8936920949        3.0896604389
  N        17.3593417073       11.9741196129        2.8530349792
  N        19.4244492089        2.6855710411        2.7120587493
  N        20.4419297334       12.7022313609        3.7805925854
  N        14.3767341177        6.4695727026        2.8607953903
  N        19.3759045401        6.5262549349        1.8750471345
  N        20.3424660743        9.0516169824        1.5648981496
  N        14.5092540976        3.0847825257        1.5887619909
  N        15.5626916518        5.0875613890        4.0463973621
  N        20.7362848823        4.9683556210        3.1298877699
  N        15.9871664743        9.2305759987        4.1582769152
  N        16.5694502353        6.4479863165        4.5618309561
  C        23.5536454810        1.6011545358        3.5449751772
  C        22.2009852397        3.7253760114        1.7969182075
  C        25.4297082665        7.7776186787        3.4947663665
  C        24.5299902318       11.6352015389        1.4690431115
  C        27.7342517523        4.5639195657        2.9733861019
  C        27.1294578716        1.7764891859        2.9575851592
  C        26.6622891548        7.7876190262        3.1939674072
  C        26.2774337954       10.3516219228        3.3985373712
  C        21.2866166622       13.8826407639        2.9404956272
  C        22.3154320107        5.7947718421        3.7846728163
  C        24.3056260036       10.5101599041        2.1171584902
  C        23.6196701865        7.8293341550        1.4672959028
  N        25.0235560948       13.4072886071        2.2589246431
  N        23.4827252556       13.6032334791        3.8332868538
  N        23.9587935711        3.0275474708        3.3884116635
  N        24.9193374330        8.9603640388        2.9696617592
  N        26.1204802624       11.7340793012        3.9222284874
  N        24.3557461804       11.6435521491        3.2297371408
  N        27.4671402981        3.1977749511        3.3965839364
  N        27.5883729251       12.5017663148        3.3864349612
  N        21.7843098811        7.3894279523        2.7775922083
  N        26.6990761816        6.1200950116        2.7469553116
  N        27.2724906724        8.8908774631        2.9260631531
  N        21.9523935693        1.8794224468        3.5091198176
  N        23.0534912112        4.7210217669        1.7655872871
  N        27.9340850180        5.8379281498        3.0610132252
  N        22.8972428095        9.2748390311        1.0616703090
  N        23.5195046378        7.3828878951        4.1849582421
  C        16.0244713851       13.8953927367        1.7246032386
  C        15.4050734392       16.6018391301        2.1247565112
  C        17.7282692031       20.9020374589        3.0478624484
  C        17.3073129360       23.9183977881        3.0082613968
  C        21.6437376724       15.1500548462        3.8450917472
  C        19.8201721604       13.6036127780        3.8732813158
  C        20.1633350238       20.8744083598        1.7042719506
  C        18.6643807571       22.3775370603        2.1931336976
  C        14.7611680975        2.1550519469        2.9454690986
  C        14.1108963462       18.2261990706        3.5280940034
  C        17.1240607496       22.4006474376        3.1770356926
  C        16.0537566108       20.7944707052        4.1522236684
  N        17.8076628429        0.6587590785        2.8702306206
  N        16.3450947829        1.6672378815        4.7829042759
  N        16.7251587388       15.1992869771        2.8039571027
  N        17.7332548200       20.9722957491        4.3302115305
  N        18.7042387168       23.6030355120        1.8355052767
  N        17.4442346298       23.7306960900        4.2597213522
  N        19.4662894817       15.3997749656        3.7965584557
  N        19.9126063606        0.7425639078        2.7476006434
  N        14.3167834908       19.7605480121        3.4228778691
  N        19.1835260966       20.2357164978        3.7623272150
  N        20.7019959381       21.9575265470        2.0337860666
  N        14.6061852516       15.3856603937        3.0289327611
  N        15.4560822392       17.8945676012        2.8898432014
  N        20.6960315745       16.6861418626        1.9112390752
  N        15.2366448645       22.2374875885        3.7405914273
  N        16.2784292886       19.3831045883        3.2048311941
  C        23.7849436815       14.8305302302        2.4230412095
  C        22.2558325926       16.2329511657        3.5308979148
  C        25.3026471796       20.6266796097        2.4211335012
  C        25.8339941697       23.4701043792        2.6489379688
  C        27.9922820845       16.2520863770        1.6688174437
  C        27.5626678990       14.0653446180        3.8545074431
  C        26.9659956436       20.5917105210        2.8378196696
  C        26.0229760265       22.0724063349        3.9362835473
  C        22.0579124394        1.4446869719        1.4517455348
  C        21.4306838413       17.6624241330        2.6269210120
  C        24.9425317630       22.2351499077        2.0374107413
  C        23.4326917360       20.6642253963        3.2407789583
  N        25.2985520002        1.3355548693        2.7554189786
  N        22.9483506022        0.4206674257        2.3145975069
  N        23.6691404210       15.9172363529        1.7532848536
  N        25.3231155939       20.7059158262        3.9932633979
  N        26.3718000512       23.3361626857        4.4425343322
  N        24.3886923311       23.6021928481        2.3838790311
  N        26.7836928164       14.9542643651        4.3077757075
  N        27.2323929535        0.3689209588        3.9721092557
  N        21.6462425529       19.3001320632        2.6348863809
  N        26.7320514748       19.0653520245        2.9505727432
  N        27.7623087225       21.6279033254        3.0213834058
  N        21.7379971633       14.8654676609        1.3662501057
  N        22.2153358382       17.6067508928        4.2375636739
  N        27.5218437178       17.8687870369        4.1045022678
  N        22.4840571374       21.6917721836        3.4789940619
  N        23.5416158121       19.1831000717        3.2151388654
     224
 i =       40, E =     -2000.3102205399
  C         1.4848226579        1.7122965418        2.1793914372
  C         0.3813900008        3.2464405788        2.8112093857
  C         4.1233722357        8.5272872455        1.2407690886
  C         4.7340281934       11.3903455755        1.3357772690
  C         6.5470701225        3.9812680461        3.2618882508
  C         5.5969073181        2.0012093626        2.4635821205
  C         5.9052098625        8.4722948546        2.7565554173
  C         4.7065932013        9.8764384451        1.3423406294
  C         0.1472133216       14.8683667382        3.6808947474
  C         1.3022919784        5.5986147439        2.0383000993
  C         2.9732802626       10.0530469817        4.3134707205
  C         1.9749456172        7.9810575317        2.5030553032
  N         3.6747009120       13.3961303689        2.4565621635
  N         1.9307634295       13.0568620777        2.8605820677
  N         2.3995258115        2.8761378944        2.5862648467
  N         4.0570101921        9.0000916829        4.1983754028
  N         4.8926959483       11.3853451744        2.8550302360
  N         2.7635717660       11.5984210285        3.8942829210
  N         5.4499334538        3.2853809449        3.2216745438
  N         6.0036030319       12.2815761865        3.1644794200
  N         0.2086592611        7.0332662745        2.0507042754
  N         5.1493098108        7.1403253378        3.0957161478
  N         6.6022031254        9.0067118275        4.0056073134
  N        -0.0217489947        2.0088437575        1.9261722291
  N         0.9909493074        4.4652532284        2.9705018715
  N         6.6635260106        5.2201456499        2.9807299828
  N         1.6653918221        9.3553619390        3.3661406041
  N         2.3922838635        6.6464227419        2.8450482663
  C         8.8120242777        1.2952935876        3.8614715511
  C         7.1022620676        3.6242532715        1.8496640807
  C        11.0610585914        8.4011432945        2.1252441710
  C        11.5941809353       11.3554616956        4.2326257101
  C        13.3161077660        4.0899616941        3.7539480501
  C        12.9054655345        2.3191652130        2.7064379591
  C        12.5863922560        8.1622947323        1.6608030102
  C        11.8462554302        9.8924118844        4.4692041988
  C         8.1152453571       13.1211598673        3.4151448297
  C         6.9356355712        5.1860949742        1.5903791754
  C        10.3688487280        9.7093551962        2.1347217133
  C         9.2564695146        8.4459890128        1.9766176575
  N        11.2075077595       12.9292597980        3.6643288306
  N         9.7757016451       11.7770843769        4.5643956279
  N         9.2807057957        2.4540460121        3.5061156057
  N        11.0910420200        8.4746794575        3.5713281094
  N        12.2583653262       10.9028619738        2.7349047115
  N        10.1760358348       11.1431384990        1.7976071528
  N        12.3630480845        2.8940152911        3.7578426186
  N        13.4312272250       13.1277503254        1.9163517325
  N         7.3938875576        6.7366000000        4.0379588336
  N        11.8131518690        7.2113927603        3.6756763521
  N        13.0165830773        9.6644684526        2.7486195422
  N         6.3754228309        2.2986022198        5.6017968784
  N         8.0831658466        5.0482595534        4.4564651753
  N        13.6306080199        5.3147471731        2.6653965925
  N         8.8103577190        9.3056577402        4.0293108539
  N         9.3837594120        7.9587891009        3.8466068411
  C         2.9666356530       14.5565444345        3.1444767973
  C         1.0161956642       16.1261529688        2.4320460492
  C         3.9596267679       20.2253092897        3.7389344694
  C         4.6653344977       24.0139935426        1.1149859496
  C         6.4371652482       15.9192707170        3.5583811220
  C         5.8655426133       13.7706872805        2.6060905662
  C         5.3559511644       19.9092784066        3.4657924211
  C         4.7674352873       22.8217407820        2.5082553858
  C        -0.2306226052        1.4917055378        4.5856894642
  C         0.3981653839       17.9407941687        0.8889477314
  C         2.9754906518       22.0111907493        3.9484497481
  C         2.1045446076       19.6667750349        2.8466229578
  N         3.6987711490        1.1905633376        2.6113579071
  N         1.8475689209        0.1061701746        2.3218115615
  N         2.2070199866       15.6138766653        3.3411714850
  N         4.1707162521       21.5263362595        3.1582934306
  N         5.0468062685       24.4351022595        3.2955456687
  N         3.0924979641       23.4772286560        3.8324245762
  N         5.3239781206       15.1780320062        3.4658045122
  N         5.6948284510        1.1659801567        4.2947875734
  N         0.6504186491       18.9069946189        3.4119193794
  N         5.0924545307       18.8569418569        2.0333566965
  N         5.9292312501       21.5233232971        3.0571377242
  N         0.2525645123       14.8079344893        2.2632231003
  N         1.1006073831       17.8154571008        4.3188673124
  N         6.3493144240       17.4317616522        2.1246277524
  N         1.1350439931       21.3367801458        1.7763588536
  N         2.5429210466       19.3243498806        4.4481998009
  C         9.4185791539       13.8495854791        3.2730559426
  C         7.6498588107       15.4967883123        3.3402605499
  C        11.2849192998       20.1080196151        3.1187729527
  C        10.8024721621       24.0629639330        3.6197084153
  C        13.6510633219       16.4672751510        3.8073170697
  C        12.5482529823       14.1683252725        2.2046417649
  C        12.5545179002       19.8990950669        1.5443390362
  C        12.0299273738       22.4857948955        2.1165934911
  C         7.3576447149        1.1786951306        2.0862202357
  C         7.3781477290       18.1023105061        4.1572138742
  C        10.3846505045       21.4263333148        1.4274709614
  C         9.1264972279       19.7116549543        2.3677515179
  N        10.5453375939        0.8135973156        2.7508063965
  N         8.7127789586        0.4845626341        1.6141748884
  N         9.2342531695       15.2082625742        3.5757993094
  N        10.9310913725       20.8950978721        4.6758664424
  N        12.0224677514       24.3347992944        3.3733397897
  N         9.7705524215       24.2036631194        1.5426876289
  N        12.1885124465       15.3164033945        1.7169763746
  N        12.7550574606        0.6546345798        3.7715883414
  N         7.3850959864       19.6461424583        3.2610201815
  N        12.3520544093       18.6261782714        1.8329411588
  N        13.1610770504       21.2286090461        2.2325784847
  N         7.3092329168       14.2904746537        2.5489734456
  N         8.3292840899       16.9795306707        4.3235913054
  N        13.4385007133       17.1156447002        1.7740520214
  N         8.4896693542       21.1079648341        2.9387609397
  N         9.7944938034       18.7042344191        2.7754650173
  C        17.3415735540        2.1150902638        1.1471369706
  C        15.5424245120        3.7580701518        2.1116539535
  C        17.9090001975        8.0070813930        2.8122259624
  C        18.8219414350       12.1198433489        3.0265683342
  C        21.4553418814        3.5290451471        3.2736552974
  C        19.7490126219        2.0328994097        3.7942874442
  C        19.8270490123        7.6664936119        2.4067046306
  C        17.8646520701        9.5814588778        2.7674700286
  C        14.4811086589       14.1598010977        2.2236111696
  C        15.6591747700        5.0760720138        2.6783281981
  C        16.7641921863       10.5472683770        2.9711811949
  C        16.5334802556        7.6778670077        3.0605016532
  N        18.1739554416       13.5046494462        3.8129245987
  N        16.0912785546       12.2514909258        2.1879356378
  N        16.5726370813        3.2796252788        1.2090088896
  N        17.8513945213        8.0754656190        4.1789688288
  N        19.1519313122       10.8627730961        3.1191072206
  N        17.3617036640       11.9821523113        2.8649430994
  N        19.4083493422        2.7056432055        2.7079713015
  N        20.4195589413       12.7030969936        3.7298974536
  N        14.3576340351        6.4845308523        2.8353974605
  N        19.3625313023        6.5421005735        1.8925061993
  N        20.3518273599        9.0556491784        1.5346530617
  N        14.5031965498        3.1005410469        1.5653674049
  N        15.5681356145        5.1232556200        4.0150083263
  N        20.7471074355        4.9724412181        3.2014084914
  N        15.9911647335        9.2317266933        4.1608193980
  N        16.5591243433        6.4541170677        4.5270534009
  C        23.5345774724        1.5836761023        3.6656499112
  C        22.2008141025        3.7252350655        1.8076828708
  C        25.4211828435        7.8169349110        3.5374171751
  C        24.5389347475       11.6314678835        1.4451990582
  C        27.7600274884        4.5763051567        3.0544258784
  C        27.1499075388        1.7485584948        2.9549994195
  C        26.6658394268        7.7539313466        3.2736193319
  C        26.2762838444       10.3389402672        3.4166824268
  C        21.2919234383       13.8792499259        2.8735145380
  C        22.3156784161        5.7733836102        3.7707274704
  C        24.2888974182       10.5048830437        2.1302000993
  C        23.6264915651        7.8300583970        1.4907219841
  N        25.0334546372       13.3913802643        2.2768582249
  N        23.5004967960       13.6048375543        3.8267234366
  N        23.9582705106        3.0074130695        3.3655644589
  N        24.9171987825        8.9608694907        3.0360918840
  N        26.1332668804       11.7096493512        3.9463653782
  N        24.3534684936       11.6337752523        3.2218806318
  N        27.4950180623        3.1926049009        3.4007966328
  N        27.6013876955       12.4922805975        3.3675511407
  N        21.7844999000        7.3682957736        2.8029111108
  N        26.6807880540        6.1120908141        2.6961571053
  N        27.2605527316        8.8443235437        2.9482084856
  N        21.9538359195        1.8680063736        3.5846126637
  N        23.0619256068        4.7207141255        1.8548168009
  N        27.9420128930        5.8351156690        3.0496391093
  N        22.9174741462        9.2660621929        1.0444417698
  N        23.5283154397        7.3894190681        4.2045200856
  C        16.0158359377       13.8807822782        1.7728293334
  C        15.3850719026       16.6013191480        2.0569354153
  C        17.7305572453       20.9220432569        3.0162890641
  C        17.2955050721       23.9291633704        2.9988285178
  C        21.6252371773       15.1537983967        3.7913093419
  C        19.8189941202       13.6121404262        3.9513668703
  C        20.1427272676       20.8556174693        1.6681439328
  C        18.6760232791       22.3849587162        2.1903000466
  C        14.7646885822        2.1527939723        3.0165631746
  C        14.1276734720       18.2296470606        3.5103333066
  C        17.1236947476       22.4012476432        3.1748554773
  C        16.0642745439       20.8008429283        4.1714713696
  N        17.7931862621        0.6615502952        2.8267289411
  N        16.3929394154        1.6980556051        4.7215582287
  N        16.7394293051       15.2058285467        2.7478708098
  N        17.7306837731       20.9994036599        4.3409228539
  N        18.6953279564       23.6258452096        1.7458369815
  N        17.4350086474       23.7377678545        4.2217231733
  N        19.4726788339       15.3946672778        3.8240191976
  N        19.9056967818        0.7539126240        2.7642235851
  N        14.3090667948       19.7659233076        3.4723922046
  N        19.1504352693       20.2307759976        3.6863015386
  N        20.7081603314       21.9504589949        2.0810648016
  N        14.6052336167       15.3936925958        3.0054516364
  N        15.4748018168       17.8782246028        2.8658587237
  N        20.6792658707       16.6937245372        1.9331684474
  N        15.2196044150       22.2555308419        3.7615656706
  N        16.2786237587       19.4051048497        3.1454280471
  C        23.7701095291       14.8279089478        2.4466199856
  C        22.2366090142       16.2297117070        3.4889759089
  C        25.2917396230       20.6695253503        2.4103479647
  C        25.8386298585       23.4610717863        2.5802931381
  C        28.0001213047       16.2580046399        1.5031656178
  C        27.5458747084       14.0665119705        3.8657986712
  C        26.9518217632       20.5665164224        2.8610813626
  C        26.0347651360       22.0911559131        3.9606769804
  C        22.0543829385        1.4306232598        1.4967179725
  C        21.4290693401       17.6668262211        2.6257358863
  C        24.9434453781       22.2306370819        1.9997414327
  C        23.4515124167       20.6218846507        3.2160769096
  N        25.3170736715        1.3081765755        2.7621344914
  N        22.9562874970        0.4071938179        2.3106749770
  N        23.6621016770       15.9081812676        1.6939077263
  N        25.3241068044       20.7396260828        3.9747073513
  N        26.3652797745       23.3457121256        4.4714898460
  N        24.3769088967       23.6093431333        2.3024563133
  N        26.7976610138       14.9464043672        4.2999251186
  N        27.2517216592        0.3429045440        3.8911429823
  N        21.6374131623       19.2973928470        2.6221266759
  N        26.7038200576       19.0887990278        2.9402134475
  N        27.7938344671       21.6294190249        3.0473004442
  N        21.7246873149       14.8561376863        1.3514867411
  N        22.2259237268       17.5983274168        4.2544722303
  N        27.5216473333       17.8870756644        4.1339374123
  N        22.4812923095       21.6663166486        3.4570282603
  N        23.5405653314       19.1669576775        3.2149364612
     224
 i =       41, E =     -2001.8429885821
  C         1.5061187242        1.6947124817        2.0986718587
  C         0.3954377532        3.2275097441        2.8274217054
  C         4.1195699513        8.5271844619        1.2387581644
  C         4.7197857239       11.3847937949        1.3172608569
  C         6.5801170663        3.9809732770        3.3298733175
  C         5.5952116004        2.0094573649        2.5566864477
  C         5.8888117476        8.4952195591        2.7607693081
  C         4.7163947308        9.8617229825        1.3179580762
  C         0.1366998491       14.8418097944        3.6936273345
  C         1.2892652102        5.5977626862        2.0641515939
  C         2.9654550855       10.0645239064        4.3321990833
  C         1.9862335396        7.9762166073        2.4900471229
  N         3.6478575942       13.4134793980        2.4666713153
  N         1.9541296005       13.0516022865        2.7554317606
  N         2.4006660541        2.8537215178        2.5530922417
  N         4.0616606618        8.9819554819        4.1981170266
  N         4.8669048423       11.3866795986        2.8198410265
  N         2.7522017511       11.5791762756        3.9351093164
  N         5.4676019544        3.3054453215        3.1568430802
  N         5.9920881999       12.3039160635        3.1893540530
  N         0.1822103232        7.0468056968        2.0121273949
  N         5.1675243815        7.1388015225        3.0946480248
  N         6.6413237125        9.0196525801        4.0615318586
  N        -0.0352422648        2.0349493256        1.9164508523
  N         0.9841212995        4.4683216051        2.9102188119
  N         6.6570171069        5.2258837498        2.7807299828
  N         1.6454017201        9.3479316630        3.3755297811
  N         2.3959515210        6.6202023245        2.9746343515
  C         8.8206527451        1.2614081713        3.8861417064
  C         7.1011821919        3.6753569306        1.8223131427
  C        11.0615906038        8.4259532403        2.0710084704
  C        11.5872353102       11.3472606950        4.2254801782
  C        13.3465062816        4.1015267323        3.7652501270
  C        12.8885032126        2.3243628140        2.7259023334
  C        12.6011932907        8.1571746277        1.6866690168
  C        11.8330722357        9.9065569519        4.4976001057
  C         8.1206527616       13.1190537770        3.3863975226
  C         6.8882299770        5.2107519905        1.6159741384
  C        10.3694172662        9.7283291748        2.1059284438
  C         9.2449620574        8.4745253940        1.9616185048
  N        11.1970558659       12.9298972048        3.6529862864
  N         9.7963572703       11.7797149383        4.5897213794
  N         9.2845461446        2.4329301187        3.5563175096
  N        11.0755936371        8.4913858291        3.5214803893
  N        12.2478114074       10.9211790480        2.6893280021
  N        10.1707156079       11.1600910072        1.8146440774
  N        12.3635926291        2.9019954177        3.8255496500
  N        13.4195707279       13.1420062391        1.8873414398
  N         7.4116578678        6.7397280113        4.0210265736
  N        11.8296682197        7.2418838218        3.7170870463
  N        13.0028041038        9.6839577517        2.8056486494
  N         6.3786923825        2.3203347762        5.6364872772
  N         8.0694491094        5.0586324791        4.4777403011
  N        13.6266346120        5.3288360131        2.6900759955
  N         8.7911148320        9.3361337587        4.0341784860
  N         9.3898584583        7.9876448389        3.8146350190
  C         2.9488530839       14.5581865171        3.2341989147
  C         1.0110308265       16.1272307784        2.3822193178
  C         3.9595154591       20.2425304660        3.8141426423
  C         4.6888514936       23.9867618916        1.1413036351
  C         6.4132104643       15.8870182196        3.5778666199
  C         5.8479363162       13.7852494447        2.6334312244
  C         5.3654925158       19.9027756531        3.4746901114
  C         4.7573066733       22.8212003761        2.5022293829
  C        -0.2176568563        1.5098205653        4.4992444928
  C         0.4032225010       17.9272998461        0.8789898858
  C         2.9619663478       22.0268547005        3.9327053823
  C         2.0884312801       19.6276245912        2.8791594198
  N         3.7011323031        1.1796220020        2.6474561328
  N         1.8524496017        0.1304445149        2.1770917609
  N         2.1845368948       15.5970952568        3.3327606726
  N         4.1540404670       21.5381633305        3.1182012603
  N         5.0519194736       24.4222301794        3.3130816322
  N         3.1025000961       23.4742676817        3.8146192414
  N         5.2756731899       15.1851428063        3.5485216138
  N         5.6930155679        1.1941378275        4.2795679909
  N         0.6547049016       18.9023795757        3.4011578586
  N         5.1022158052       18.8522604416        2.0157008300
  N         5.9499753512       21.5231201024        3.0302875563
  N         0.2398978105       14.7640617479        2.3364813376
  N         1.1083779704       17.8035421986        4.3436410090
  N         6.3303050983       17.4174191872        2.1171583810
  N         1.1532185831       21.3005086679        1.7346269370
  N         2.5556679465       19.3198454819        4.4921287318
  C         9.4197395355       13.8329365040        3.2787426388
  C         7.6221140219       15.4545869530        3.3037784973
  C        11.2908459489       20.0944226632        3.1875396146
  C        10.8001890497       24.0420520598        3.5711365628
  C        13.6468980140       16.4772280002        3.7757189385
  C        12.5484089629       14.1494932163        2.2324836295
  C        12.5575313557       19.8731276844        1.6206382732
  C        12.0210778959       22.4955254364        2.0935244935
  C         7.3621284537        1.1807299661        2.1642654937
  C         7.3387133524       18.0973228168        4.1391818735
  C        10.3989686537       21.4211973458        1.4031369174
  C         9.1167247956       19.7008280687        2.3276509290
  N        10.5430779318        0.7891976381        2.7558614123
  N         8.7220939524        0.4937739654        1.5042465041
  N         9.2447989085       15.2166889074        3.6602084074
  N        10.9302096797       20.8654262433        4.6926581621
  N        12.0505078616       24.3368265315        3.4438780850
  N         9.7945548111       24.1709001792        1.5941180258
  N        12.1891400713       15.3213725480        1.7445185216
  N        12.7660218839        0.6617082356        3.7759296966
  N         7.3924946816       19.6377711134        3.2322632119
  N        12.3392410625       18.6185074847        1.8849609717
  N        13.1661905987       21.2109607838        2.3086601226
  N         7.3171714680       14.2788011683        2.5555813455
  N         8.3228643817       16.9695680718        4.3190765310
  N        13.4165219716       17.1306512965        1.8186232369
  N         8.5051084998       21.0982472127        2.8978760249
  N         9.8126964766       18.6953544629        2.9171269307
  C        17.3511555391        2.1258216951        1.1792687964
  C        15.5674077357        3.7629424847        2.0215280736
  C        17.9059496168        8.0073753487        2.8125686403
  C        18.8088945005       12.1199908743        3.0471501339
  C        21.4699897592        3.5358343709        3.2327100195
  C        19.7556928511        2.0381286727        3.7826245415
  C        19.8234630373        7.6615040276        2.3348833312
  C        17.8639978417        9.5716279512        2.7678887710
  C        14.4617215070       14.1892672378        2.2465426753
  C        15.6239831764        5.0763839086        2.5967127219
  C        16.7794781769       10.5590768544        3.0251740950
  C        16.5378639734        7.6761941272        3.1127620704
  N        18.1798306788       13.5081455347        3.7630493010
  N        16.1043347026       12.2702960253        2.2502751348
  N        16.6204057224        3.2858699649        1.2024797518
  N        17.8333440067        8.0738501915        4.1970713231
  N        19.1508825194       10.8435282067        3.1707423528
  N        17.3592463265       11.9982978614        2.8763970364
  N        19.4179908030        2.7108733778        2.6979533578
  N        20.4137958397       12.7149083186        3.6693807645
  N        14.3665801607        6.4924711042        2.8082445930
  N        19.3786234809        6.5331130515        1.8936457270
  N        20.3411803208        9.0710832492        1.5283385391
  N        14.5066014562        3.1249801841        1.5738666811
  N        15.5744689862        5.1466695522        3.9701425030
  N        20.7617766589        4.9746205455        3.2817695993
  N        15.9875569265        9.2424764827        4.1571228303
  N        16.5706774293        6.4458327133        4.5058866193
  C        23.5073126351        1.5806105751        3.7685677784
  C        22.2148006628        3.7321952693        1.8236763274
  C        25.4183876239        7.8528738455        3.5775733381
  C        24.5421363758       11.6418502296        1.4461886467
  C        27.7600351938        4.5958473045        3.1423463161
  C        27.1370246208        1.7322977837        2.9427594091
  C        26.6651869503        7.7599541261        3.3489180373
  C        26.2667329835       10.3511240144        3.4396396563
  C        21.3059188705       13.8900644432        2.8143553507
  C        22.3153876422        5.7649025748        3.7535897243
  C        24.2711804175       10.4909070682        2.1413887977
  C        23.6466169876        7.8156043142        1.4833250900
  N        25.0399220651       13.3836494284        2.3066523269
  N        23.5118649390       13.6031680137        3.8251546033
  N        23.9673459735        2.9992826892        3.3514305840
  N        24.9193384640        8.9612610828        3.1065995519
  N        26.1459691180       11.7161721153        3.9599073621
  N        24.3667679372       11.6160059342        3.2052385356
  N        27.4972534384        3.2016395138        3.4039418388
  N        27.5986734186       12.4726143741        3.3383733308
  N        21.7895816936        7.3642692160        2.8385317081
  N        26.6742994172        6.1218391444        2.6488432455
  N        27.2490989287        8.8392478314        2.9700880468
  N        21.9745378012        1.8605373812        3.6556191374
  N        23.0797919060        4.7318003659        1.9323425657
  N        27.9441954926        5.8351872403        3.0360096548
  N        22.9481552796        9.2363114760        1.0255607660
  N        23.5521201256        7.3884215762        4.2163430091
  C        16.0161126372       13.8921289739        1.8072302657
  C        15.3617768612       16.6219391602        1.9868034299
  C        17.7526313851       20.9076899955        2.9628782111
  C        17.2879904231       23.9151123834        2.9596689918
  C        21.6090622203       15.1654209132        3.7311720433
  C        19.8253611789       13.6236215784        4.0447029778
  C        20.1327454296       20.8505732755        1.6451955439
  C        18.6720858712       22.3746930779        2.1787422313
  C        14.7605419114        2.1615857392        3.0854015144
  C        14.1138070007       18.2276402795        3.4848698039
  C        17.1302753603       22.4040883833        3.1721505999
  C        16.0914710689       20.7852608415        4.1803872653
  N        17.7913980720        0.6394505444        2.7802883408
  N        16.4331477229        1.7410555464        4.6571010735
  N        16.7508280143       15.2344321029        2.6787276458
  N        17.7221392836       20.9926018713        4.3694427611
  N        18.6924541002       23.6262652539        1.6573206629
  N        17.4116970290       23.7411447753        4.2047229542
  N        19.4885742306       15.3915137207        3.8458087242
  N        19.9086721101        0.7669144693        2.7812596920
  N        14.3123927265       19.7548287458        3.5157291080
  N        19.1419244940       20.1984180919        3.6270878269
  N        20.7187838213       21.9588613798        2.1216002734
  N        14.6127110240       15.3968219501        2.9935345191
  N        15.4770556787       17.8873877176        2.8455438973
  N        20.6584161462       16.7041925427        1.9366810325
  N        15.2279657316       22.2536314345        3.7753796884
  N        16.2901905779       19.3986158505        3.0753090970
  C        23.7507884576       14.8186641936        2.4775375337
  C        22.2157494717       16.2307827732        3.4611882262
  C        25.2933907888       20.6605737712        2.4061037187
  C        25.8538010108       23.4603241912        2.5061650592
  C        28.0087985186       16.2329173090        1.3635385672
  C        27.5197113392       14.0684779702        3.8669715908
  C        26.9444468709       20.5425672471        2.8776732412
  C        26.0266669895       22.0956413962        3.9940275925
  C        22.0522731750        1.4260874038        1.5407597884
  C        21.4242892051       17.6709721738        2.6268067412
  C        24.9710355943       22.2204891059        1.9585409193
  C        23.4468456917       20.6145694364        3.1922919100
  N        25.3077464100        1.2941149844        2.7609910744
  N        22.9572599279        0.4031774614        2.3088770415
  N        23.6390603712       15.8956499170        1.6223834978
  N        25.3259113598       20.7210678037        3.9445937189
  N        26.3587268223       23.3409739095        4.5226104097
  N        24.3859653495       23.6127162213        2.2151450743
  N        26.7979647295       14.9404969273        4.2972749234
  N        27.2506152746        0.3539362907        3.8184881281
  N        21.6222666512       19.2956392265        2.6123153948
  N        26.7002021247       19.0837110886        2.9344195509
  N        27.8088704043       21.6304054266        3.0690621750
  N        21.7116754856       14.8592380756        1.3246978773
  N        22.2358962827       17.5930304157        4.2681612545
  N        27.5357610651       17.8744155716        4.1398149020
  N        22.4765970265       21.6862385410        3.4302898000
  N        23.5121368607       19.1645943545        3.2193012172
     224
 i =       42, E =     -2002.8115608330
  C         1.5462330426        1.7352868409        1.9728518860
  C         0.4021914711        3.2107010978        2.8676206918
  C         4.1043092034        8.5695356593        1.2472000919
  C         4.7009568471       11.4019579051        1.3045455597
  C         6.6249745577        3.9297467007        3.4680210869
  C         5.5818095345        2.0007060677        2.6886284907
  C         5.8444182511        8.5055922556        2.7706113097
  C         4.7157061698        9.8739130400        1.2919814456
  C         0.1235482968       14.8721536331        3.7075660350
  C         1.2600569749        5.5671437605        2.1023894044
  C         2.9324414521       10.1278352180        4.3654795075
  C         2.0058314431        7.9501190873        2.4867931568
  N         3.6374310159       13.4405962224        2.4708667148
  N         1.9711054436       13.1109962640        2.6104654548
  N         2.4194063798        2.8892213783        2.5039601196
  N         4.0473529786        9.0132889428        4.1865650610
  N         4.8396611387       11.4063024027        2.7695417548
  N         2.7145350324       11.6051187186        3.9748265015
  N         5.4765101596        3.3112355224        3.0374256566
  N         6.0243946068       12.2764205942        3.2224212238
  N         0.1590650859        7.0365647149        1.9430391818
  N         5.1612755108        7.1506841838        3.0948953591
  N         6.6399477539        9.0102984591        4.1279948901
  N        -0.0422401049        2.0143048452        1.8940180916
  N         0.9735616921        4.4707397328        2.8358087608
  N         6.6524852631        5.1777826943        2.6033803379
  N         1.6320497816        9.3201477394        3.3838884733
  N         2.4237692625        6.5923757378        3.1681936937
  C         8.8154162164        1.2273230088        3.9183025352
  C         7.0859073551        3.7482009071        1.7782669501
  C        11.0913589135        8.3882312099        2.0095530343
  C        11.6114071895       11.3181726199        4.2349311654
  C        13.3958289031        4.1005291164        3.7692968829
  C        12.8515596167        2.3237961578        2.7396419531
  C        12.6270983782        8.1198276267        1.7206010492
  C        11.8695448295        9.8975978543        4.5345801357
  C         8.1276713906       13.1414878753        3.3287864791
  C         6.8086602795        5.2088513515        1.5803962733
  C        10.4273865315        9.6908487657        2.0808097450
  C         9.2247460817        8.4412444751        1.9353415475
  N        11.2024401834       12.9273227594        3.6348625915
  N         9.8137340319       11.7923708222        4.6036231064
  N         9.2799942488        2.4152803090        3.6247900041
  N        11.1105091592        8.4428026830        3.4542680246
  N        12.2636019532       10.9203904071        2.6331481961
  N        10.2118339479       11.1169529871        1.8340960089
  N        12.3752376456        2.9141367937        3.9083167942
  N        13.4387725897       13.1476086383        1.8700585650
  N         7.4066827372        6.7025456272        3.9977091692
  N        11.8747113556        7.2090322436        3.7766328591
  N        13.0467837627        9.6847448490        2.9005133251
  N         6.3847396362        2.3109654686        5.6891993856
  N         8.0627478928        5.0766522323        4.4916679363
  N        13.6435712314        5.3274537943        2.7238138874
  N         8.8139167676        9.3104250263        3.9983215365
  N         9.4062002522        7.9699971550        3.7899319107
  C         2.9397202703       14.5513708826        3.3616813804
  C         1.0384664180       16.1418257878        2.2926944059
  C         3.9408854751       20.2538519586        3.9228961176
  C         4.6845972736       23.9941815779        1.2329553448
  C         6.3816129683       15.8796653970        3.6334627057
  C         5.8786693979       13.7597694270        2.6764397842
  C         5.3310425319       19.9011343104        3.4745682017
  C         4.7286950274       22.8699055849        2.5112726400
  C        -0.1625986773        1.4753306720        4.3561542826
  C         0.3924957889       17.9321868053        0.8649129352
  C         2.9479272928       22.0486748838        3.9011965387
  C         2.0893429483       19.6253355268        2.9219121030
  N         3.6784253669        1.1955501319        2.7196416140
  N         1.9242846878        0.1496873256        2.0112126438
  N         2.1822721453       15.5757396585        3.3307434948
  N         4.1427067554       21.5529177866        3.0634563519
  N         5.0348693436       24.4673303630        3.3349532174
  N         3.1048428557       23.4667974978        3.7974756909
  N         5.2680957435       15.1449067761        3.6808502889
  N         5.6713340216        1.2146929079        4.2447398089
  N         0.6837869678       18.9394412461        3.3882817026
  N         5.0867454538       18.8168064006        2.0010873208
  N         5.9430043311       21.5313894050        2.9963010636
  N         0.2387921473       14.7655374213        2.4571795613
  N         1.1095120864       17.7892050976        4.3820836824
  N         6.2741333523       17.4377727218        2.1296257425
  N         1.1648891402       21.2991527574        1.6816527825
  N         2.5556637859       19.3062740820        4.5504512281
  C         9.4196863478       13.7950941752        3.2808616569
  C         7.5667232995       15.4165093140        3.2505075674
  C        11.2986617578       20.1304698533        3.2901913784
  C        10.7597551080       24.0384820349        3.4964687699
  C        13.6441468220       16.4854924492        3.7354079730
  C        12.5757675838       14.1193289202        2.2750102194
  C        12.5739857331       19.8761599868        1.7426833300
  C        12.0004840787       22.5265631784        2.0528683153
  C         7.3564036177        1.1461269270        2.2530975189
  C         7.2473562740       18.1426705440        4.1279166968
  C        10.3793299382       21.4273388760        1.4008933929
  C         9.0927689605       19.6931960784        2.3095759369
  N        10.5179617877        0.7806489883        2.7763621090
  N         8.7246781324        0.5027893780        1.3298996898
  N         9.2152921304       15.2237899898        3.7623250226
  N        10.9050196917       20.8845959557        4.7279906544
  N        12.0460317870       24.3480008988        3.5464243080
  N         9.7957740828       24.1329788207        1.6838697924
  N        12.1928774784       15.3320447452        1.8021251275
  N        12.7611815944        0.6418317028        3.7751605992
  N         7.3726697377       19.6745441483        3.1946341043
  N        12.3220594729       18.6648973638        1.9330333222
  N        13.1727832618       21.2191572917        2.3999161855
  N         7.3193692129       14.2891536363        2.5634124042
  N         8.2793083556       16.9874809478        4.3041653994
  N        13.4080241588       17.1340168409        1.8594102027
  N         8.4981889130       21.0878492262        2.8245565013
  N         9.8440128139       18.7286652607        3.1171269307
  C        17.3469021233        2.1617219226        1.1744013006
  C        15.5713854640        3.7466965054        1.8864765784
  C        17.8758104359        8.0118207903        2.8311563601
  C        18.8135880600       12.1144559846        3.1014878238
  C        21.4663526263        3.5362134720        3.1792014446
  C        19.7606633263        2.0094895023        3.7590330706
  C        19.8068908779        7.6503897915        2.2457274685
  C        17.8775112914        9.5720633715        2.7710319688
  C        14.4599614717       14.2146076367        2.2929117235
  C        15.5783053520        5.0679720499        2.4694593354
  C        16.8041123410       10.5726020485        3.1245227554
  C        16.5492338531        7.6565087659        3.1878162712
  N        18.1818202240       13.5005382734        3.6753822075
  N        16.1204964790       12.2290809554        2.3219450536
  N        16.6966729195        3.3314576623        1.1698368937
  N        17.8231486243        8.0799125081        4.1751934543
  N        19.1739836539       10.8327788852        3.2838091683
  N        17.3838663896       12.0129008896        2.8931967364
  N        19.4202002974        2.6765122589        2.6770261765
  N        20.4116441715       12.7346413413        3.5601284253
  N        14.3863265462        6.4822272840        2.7673136854
  N        19.3782578717        6.5261505505        1.8586505907
  N        20.3154426440        9.0780740646        1.5448192173
  N        14.5001867663        3.1241818275        1.6193809603
  N        15.5650608543        5.1461982598        3.8699127794
  N        20.7282445376        4.9730359921        3.4086890452
  N        15.9869514641        9.2434746256        4.1393954698
  N        16.5785001149        6.3982449051        4.4895976774
  C        23.5020934758        1.5590145987        3.8765778789
  C        22.2261650948        3.7126104815        1.8579181411
  C        25.4132168757        7.8740927908        3.6320285120
  C        24.5096336621       11.6513642907        1.4746925949
  C        27.7666476106        4.5710269162        3.2837254135
  C        27.1433425637        1.6815996937        2.9032736850
  C        26.6923831218        7.7816964278        3.4483373056
  C        26.2491465208       10.3727738699        3.4831841280
  C        21.2960816836       13.9475213513        2.7511134833
  C        22.2772639225        5.7408545136        3.7242750454
  C        24.2322699181       10.4667890440        2.1498876064
  C        23.6475239000        7.8154636820        1.4310825114
  N        25.0277132764       13.3738120594        2.3666907169
  N        23.4934902096       13.6665252623        3.8300196248
  N        23.9704555312        2.9735149947        3.3483187721
  N        24.9209199624        8.9502074880        3.2157485206
  N        26.1421121301       11.7403272244        3.9658934359
  N        24.3511475178       11.5910638288        3.1680982307
  N        27.4954294511        3.1880446107        3.4070795587
  N        27.6070131176       12.4990298830        3.2785503442
  N        21.7766267673        7.3565474286        2.8975434818
  N        26.6912502525        6.1372986542        2.5925826288
  N        27.2453618025        8.8586256382        2.9959524290
  N        21.9851050370        1.8452147440        3.7499028060
  N        23.0769650531        4.7198551779        2.0330945871
  N        27.9459925550        5.7872834374        3.0116507631
  N        22.9605006264        9.2187239202        0.9844248920
  N        23.5605103278        7.3952244719        4.2099028899
  C        16.0015095206       13.8550915634        1.8346285872
  C        15.3436248346       16.6591995133        1.8967705022
  C        17.7762338729       20.8808915826        2.8858996339
  C        17.3160144040       23.9167464320        2.8728001493
  C        21.5828285367       15.1793065164        3.6394643176
  C        19.8275109561       13.6273654490        4.1999843886
  C        20.1508741696       20.8607586967        1.6435121228
  C        18.6637499169       22.3682209100        2.1560905367
  C        14.7307979272        2.1508702480        3.1775495127
  C        14.0900020156       18.2432486806        3.4410570630
  C        17.1534056497       22.4453940711        3.1713274288
  C        16.1251915036       20.7806813312        4.1774753904
  N        17.7686385721        0.6293534342        2.7074277660
  N        16.4835585680        1.8195155514        4.5475994526
  N        16.7478665256       15.2133975902        2.5579892883
  N        17.7170636208       20.9773667458        4.3874508104
  N        18.7183213655       23.6296696634        1.5480539804
  N        17.3999124748       23.7787578660        4.2190244987
  N        19.5166728522       15.3735995422        3.8779070045
  N        19.9274925283        0.7702921304        2.8152540661
  N        14.3106628316       19.7507474359        3.5638778344
  N        19.1374464813       20.1756427918        3.5696712722
  N        20.7382804747       21.9918680855        2.1630781538
  N        14.6445076704       15.3902959708        2.9963794634
  N        15.4772661985       17.9218537312        2.8263644501
  N        20.6250100147       16.7099501452        1.9127210389
  N        15.2503602568       22.2810817688        3.7853164287
  N        16.2868366756       19.3820112886        2.9479634789
  C        23.7153021267       14.8387022853        2.5290050622
  C        22.2092891568       16.2326169992        3.4486486817
  C        25.3210979595       20.6476386647        2.3982682107
  C        25.9100704777       23.4544688927        2.3994475696
  C        28.0166745684       16.2142987072        1.2175863915
  C        27.4633448124       14.0784318981        3.8518380616
  C        26.9688543828       20.5552940545        2.8910260860
  C        25.9902719801       22.1157039594        4.0569885301
  C        22.0564673962        1.4173238219        1.5996430777
  C        21.4181113743       17.6504325549        2.6325805571
  C        25.0109495231       22.2118176252        1.9001221146
  C        23.4477579061       20.5766825046        3.1637835159
  N        25.3169787992        1.2692587366        2.7502045351
  N        22.9717877877        0.4002480921        2.3090705929
  N        23.6322086893       15.9171964520        1.5355653537
  N        25.3157718203       20.6936898036        3.9013468253
  N        26.3793307223       23.3356555408        4.6072061033
  N        24.4303816320       23.6240897740        2.0795807472
  N        26.7932448162       14.9486705359        4.3045311684
  N        27.2725449641        0.3239451095        3.7191940868
  N        21.6049904617       19.2651806024        2.5951215929
  N        26.7372491866       19.1131689784        2.9291864265
  N        27.8049129862       21.6737797865        3.0893833943
  N        21.7024798255       14.8941494624        1.2726131607
  N        22.2560302655       17.5740176755        4.2694675040
  N        27.5436344444       17.8733580108        4.1181677371
  N        22.4812743367       21.6995666683        3.3965186011
  N        23.5019645105       19.1471202475        3.2204263410
     224
 i =       43, E =     -2003.8684043589
  C         1.5547278105        1.7547954570        1.8275713063
  C         0.3985493248        3.2162049390        2.9266931629
  C         4.0913501861        8.5680514759        1.2764857975
  C         4.6967150423       11.4161069187        1.3105817898
  C         6.6575898513        3.9216708821        3.6231632303
  C         5.5743698829        2.0078284011        2.8160659669
  C         5.8208172407        8.5274230710        2.7882974085
  C         4.7134715066        9.9091297747        1.2707013367
  C         0.1454844623       14.9166753452        3.7434205851
  C         1.2582272482        5.5582466306        2.1434358010
  C         2.9467093969       10.1686713587        4.3839036214
  C         1.9932929049        7.9852592456        2.5060602859
  N         3.6427681141       13.4443202058        2.4648378864
  N         2.0031760886       13.1566565932        2.4885786678
  N         2.3960718365        2.9053597719        2.4585917494
  N         4.0660436433        9.0042055648        4.1841673604
  N         4.8334902239       11.4352664632        2.7186038564
  N         2.7050194934       11.6050425083        3.9946641371
  N         5.4774573692        3.3380591690        2.8820190677
  N         6.0159151277       12.2530299601        3.2502939127
  N         0.1449968538        7.0452392518        1.8637087877
  N         5.1811076205        7.1719093973        3.0938511253
  N         6.6214343525        9.0134891037        4.1807484071
  N        -0.0570613965        2.0117623980        1.8640163657
  N         0.9879840394        4.4839384571        2.7736798915
  N         6.6889022980        5.1800471773        2.6416915001
  N         1.6234233251        9.3529842119        3.3829102000
  N         2.4121576720        6.6120910171        3.3681936937
  C         8.8321569788        1.2164099359        3.9479897678
  C         7.0562411104        3.7987564506        1.7368780375
  C        11.0787011458        8.4264006665        1.9728461778
  C        11.6166729303       11.3064660457        4.2553081684
  C        13.4172872942        4.0817289848        3.7664177865
  C        12.8264182171        2.3194174999        2.7497987756
  C        12.6078993889        8.0904132523        1.7620055476
  C        11.8606737540        9.9158597779        4.5613026040
  C         8.1091913024       13.1383076762        3.2502640176
  C         6.7850877765        5.2189160251        1.4000458594
  C        10.4215796477        9.7315952661        2.0618905201
  C         9.2108227862        8.4296549350        1.9097465274
  N        11.1858560863       12.9383802920        3.6239704218
  N         9.8185502398       11.8075351843        4.6079660686
  N         9.2800397339        2.4206104762        3.6714035069
  N        11.0690837172        8.4669422840        3.3855014616
  N        12.2565543197       10.9393868660        2.5836322074
  N        10.1968978925       11.1461001323        1.8546859403
  N        12.3556312501        2.9236709002        3.9816575442
  N        13.4566181144       13.0899192997        1.8589783133
  N         7.4241693059        6.6779733506        3.9618090575
  N        11.8491199734        7.2126823777        3.8325760256
  N        13.0270023985        9.6944645433        3.0057353879
  N         6.3653972537        2.3074325878        5.7487387596
  N         8.0998319450        5.0739839115        4.4873867626
  N        13.6647604207        5.3096291620        2.7582405434
  N         8.8030691385        9.3079616631        3.9238070474
  N         9.4158962500        7.9709769858        3.7858506992
  C         2.9446325971       14.5114762503        3.4857422223
  C         1.0714763451       16.1577608767        2.1853739242
  C         3.9310978191       20.2483859727        4.0314214888
  C         4.6807702000       24.0214672869        1.3556741959
  C         6.4056519645       15.8403783422        3.7197465972
  C         5.8880161168       13.7540781991        2.7264254929
  C         5.3492150387       19.8733343680        3.4672703516
  C         4.7127005851       22.8940629869        2.5441062426
  C        -0.0906184201        1.4561448159        4.2230054347
  C         0.3397536345       17.9256019626        0.8416660855
  C         2.9172395322       22.0545461341        3.8665026195
  C         2.0958513243       19.6295698938        2.9684667062
  N         3.6540807140        1.2416606334        2.8155566532
  N         1.9782695149        0.1244115237        1.8891202554
  N         2.1771703902       15.5388934774        3.3318438984
  N         4.1351790318       21.5545896855        3.0113774832
  N         5.0170715904       24.4964596643        3.3435956666
  N         3.1133589020       23.4527345920        3.7841778148
  N         5.3048130289       15.1132271763        3.8149294589
  N         5.6526586601        1.2517640173        4.2159018830
  N         0.7153150862       18.9740856453        3.3781210793
  N         5.0977884305       18.7878767893        1.9804691617
  N         5.9547474475       21.5158953795        2.9694635688
  N         0.2351210652       14.7944064444        2.5584696523
  N         1.0851601479       17.7670023829        4.4207085524
  N         6.2872314043       17.4143295090        2.1730406800
  N         1.1442882318       21.3009440216        1.6242465948
  N         2.5558785053       19.2940467203        4.5969945598
  C         9.4016922767       13.7749570603        3.2737925122
  C         7.5448692071       15.3591464257        3.2027011276
  C        11.3048250268       20.1503732875        3.3975782124
  C        10.7048956049       24.0408480016        3.4202056040
  C        13.5867114741       16.5005694592        3.6996605051
  C        12.6098541399       14.0454985749        2.3241041902
  C        12.5705013361       19.8802224466        1.8538032688
  C        11.9779511017       22.5345560490        2.0030425461
  C         7.3534067469        1.1201510415        2.3320256285
  C         7.2100320178       18.1447985673        4.1266864358
  C        10.3604774191       21.4259477497        1.4248425864
  C         9.0961960180       19.6518982671        2.3420343771
  N        10.5047990814        0.7877204474        2.8113578672
  N         8.7375439606        0.5498754586        1.1791631955
  N         9.2168882989       15.2472577291        3.8354761126
  N        10.8802822295       20.8981792112        4.7848739374
  N        12.0151524458       24.3230477461        3.6514018210
  N         9.7734697717       24.0927463705        1.7790358341
  N        12.1742177024       15.2991575726        1.8747929232
  N        12.7854011548        0.6402283736        3.7699739136
  N         7.3943217269       19.6579172372        3.1513281575
  N        12.3015671806       18.6881568069        1.9715954227
  N        13.1784080259       21.2213266083        2.4782223907
  N         7.3625162558       14.2638294617        2.5667762635
  N         8.3052611645       16.9793092130        4.2722875044
  N        13.4120921912       17.1379813962        1.8804274055
  N         8.5086094129       21.0410844565        2.7297406365
  N         9.8918401585       18.7241612005        3.3032778775
  C        17.3818661317        2.1545366810        1.1276470367
  C        15.5323092112        3.7073240283        1.7607005663
  C        17.8489485186        8.0214461940        2.8538532940
  C        18.8100297815       12.1198899634        3.1751616635
  C        21.4442093582        3.5550139968        3.1367979337
  C        19.7739156678        1.9680205392        3.7246369694
  C        19.8215984105        7.6453625078        2.1660448077
  C        17.9298619835        9.5630210132        2.7798088510
  C        14.4076565432       14.2443429290        2.3526332911
  C        15.5260621341        5.0544832975        2.3381324317
  C        16.8204260629       10.5803321907        3.2468998168
  C        16.5182812862        7.6542107978        3.2602833528
  N        18.1873279808       13.5141180707        3.5700852690
  N        16.1047083013       12.2491943501        2.3873682771
  N        16.7411241725        3.3622170781        1.0987769468
  N        17.8356313584        8.0946776610        4.1192322905
  N        19.1806666916       10.8174311747        3.4315513113
  N        17.4015110108       12.0231566133        2.9065365881
  N        19.4157965345        2.6292260644        2.6557978106
  N        20.4122654984       12.7401343678        3.4265633746
  N        14.3722221367        6.4727114602        2.7265763750
  N        19.3939493352        6.5341640088        1.7961292826
  N        20.3400148292        9.0805733599        1.5818761738
  N        14.4666936734        3.0956222540        1.6788527231
  N        15.5308687259        5.1142363078        3.7359752867
  N        20.7409158188        4.9899035949        3.5358545459
  N        15.9460027845        9.2621543028        4.1040885750
  N        16.5609357819        6.3977139094        4.4787950017
  C        23.5084866182        1.5529527970        3.9501740059
  C        22.2128342965        3.7089835208        1.9116590723
  C        25.3952919444        7.8679183721        3.6832377906
  C        24.5101294669       11.6480825874        1.5259636900
  C        27.7777416781        4.6057685488        3.4418769502
  C        27.1429291383        1.6796217093        2.8364132484
  C        26.7116343325        7.7913293214        3.5338541208
  C        26.2572089620       10.3677065396        3.5372885674
  C        21.3063628885       13.9453356104        2.7090964234
  C        22.2892784267        5.7282643398        3.6972771220
  C        24.1992637749       10.4437318846        2.1501647066
  C        23.6645500671        7.8236997219        1.3695278318
  N        25.0301872790       13.3611914420        2.4439461666
  N        23.4833207649       13.6466102587        3.8430044950
  N        23.9326770260        2.9699056517        3.3675156156
  N        24.9361495908        8.9312881688        3.3348497735
  N        26.1736278382       11.7470086617        3.9517203436
  N        24.3608444468       11.5712838419        3.1258201708
  N        27.5050530076        3.2281785991        3.4070513755
  N        27.6589894638       12.5230152123        3.1993969841
  N        21.7871725398        7.3576825982        2.9661047623
  N        26.6963687750        6.1370443529        2.5450757213
  N        27.2781152302        8.8710405656        3.0123089223
  N        21.9682207979        1.8464301613        3.8390307622
  N        23.1284083022        4.7209069130        2.1282402087
  N        27.9508197948        5.8067077635        2.9879779209
  N        22.9721676326        9.2148275694        0.9267311665
  N        23.5655226955        7.3620149036        4.1601276857
  C        15.9876523468       13.8278373881        1.8443383015
  C        15.3016055447       16.6706568263        1.8258657557
  C        17.7646756052       20.8615634503        2.8221864610
  C        17.3361744978       23.9055356875        2.7847790003
  C        21.5959719173       15.1689623730        3.5450121769
  C        19.8449723122       13.6506269485        4.3515680787
  C        20.1782509179       20.8584315206        1.6625731140
  C        18.6362635412       22.3549539591        2.1259579584
  C        14.7547017903        2.1142351434        3.2726203040
  C        14.0755367975       18.2548069119        3.3883974992
  C        17.1316614558       22.4721415382        3.1787952680
  C        16.1111983307       20.7675541720        4.1511318960
  N        17.7845471673        0.5959594525        2.6295144018
  N        16.5892702566        1.8579765689        4.4268349917
  N        16.7335815987       15.1886757235        2.4239315689
  N        17.6923754657       20.9626899306        4.3596006515
  N        18.7269233805       23.6175162312        1.4712171038
  N        17.3688862640       23.7982938550        4.2176347124
  N        19.5511742102       15.3770093105        3.9210790704
  N        19.9509056702        0.7486130469        2.8581820808
  N        14.2730284363       19.7354338526        3.5926964927
  N        19.1069922532       20.1814277638        3.5310460805
  N        20.7370302372       22.0118169102        2.1873245992
  N        14.6354903924       15.3862125996        3.0227168437
  N        15.4775110162       17.9332756688        2.8209390693
  N        20.6543076385       16.6911321694        1.8665746676
  N        15.1995288381       22.2998992178        3.7762064308
  N        16.2454175595       19.3755718369        2.7863212895
  C        23.6699902995       14.8282536256        2.5858025773
  C        22.2170965679       16.2105037757        3.4604648333
  C        25.3419312764       20.6735581522        2.3851633734
  C        25.9589193393       23.4605435781        2.2915860081
  C        28.0031713845       16.1957492207        1.1340536214
  C        27.4354834767       14.0715317763        3.8271078735
  C        26.9816770793       20.5378190611        2.8955435870
  C        25.9710521312       22.1510931915        4.1428998139
  C        22.0416131551        1.4233383611        1.6416554359
  C        21.4447245165       17.6473492550        2.6396134504
  C        25.0634123499       22.2262628870        1.8371587108
  C        23.4711375731       20.5232027076        3.1414461888
  N        25.3349928231        1.2687287572        2.7319364052
  N        22.9757870074        0.4298152244        2.3125405441
  N        23.6257836042       15.9165987575        1.4801428005
  N        25.3192322414       20.7046869741        3.8708033829
  N        26.3915352391       23.3385639218        4.6833151952
  N        24.4557646226       23.6635914215        1.9169809968
  N        26.7737927086       14.9431175899        4.3166441132
  N        27.2954369758        0.3503449328        3.6015785863
  N        21.6025083699       19.2525098091        2.5727054025
  N        26.7380613962       19.1471612232        2.9251916957
  N        27.7817140724       21.6817618939        3.0995314289
  N        21.7261544489       14.8748633298        1.2343386453
  N        22.2872675716       17.5307238328        4.2556933619
  N        27.5081314435       17.8741587574        4.0766510573
  N        22.5236302237       21.6985674329        3.3690460554
  N        23.5172826939       19.1129531896        3.2166209694
     224
 i =       44, E =     -2004.3779555053
  C         1.5393774427        1.7310669395        1.6645630944
  C         0.4406603077        3.2116053400        3.0044135139
  C         4.0712471687        8.5324263731        1.3271237798
  C         4.6768864509       11.4409302494        1.3419202042
  C         6.6554190746        3.8952638055        3.7851096150
  C         5.5477841374        1.9595265576        2.9435689777
  C         5.7998645713        8.5209313140        2.8153381092
  C         4.7124385758        9.9422784878        1.2520110482
  C         0.1474374373       14.8890042338        3.8382963867
  C         1.2669324276        5.5307967635        2.1845751656
  C         2.9761621400       10.1865020237        4.3744534362
  C         1.9684561726        8.0060514549        2.5488867438
  N         3.6161327508       13.4506315863        2.4448352956
  N         2.0323790582       13.1615841515        2.3928267641
  N         2.3956832104        2.8723753784        2.4146381748
  N         4.0939895660        8.9715716975        4.1864198747
  N         4.8074867548       11.4553759386        2.6575696385
  N         2.6943447196       11.5875370573        3.9859807869
  N         5.4459673826        3.3128289866        2.6856161577
  N         5.9721422358       12.3413544918        3.2723212633
  N         0.1408987324        7.0308338589        1.7742862705
  N         5.1944586010        7.1751087481        3.0991450328
  N         6.5854209917        8.9946623002        4.2241391366
  N        -0.0458912780        2.0299891263        1.8348987711
  N         1.0159503108        4.4680581827        2.7318590004
  N         6.7082895728        5.1708825496        2.7325619727
  N         1.6301892657        9.3702871287        3.3713993421
  N         2.3892368813        6.6140490204        3.5654115465
  C         8.8621166410        1.2089659937        3.9614834315
  C         7.0126643258        3.8264448696        1.7191757852
  C        11.1021037740        8.4307394628        1.9620380641
  C        11.6422506162       11.2683725053        4.2890411147
  C        13.4315272570        4.0622164229        3.7688142268
  C        12.8009273204        2.3147867748        2.7650886138
  C        12.6256689554        8.0710404176        1.8094465843
  C        11.8907446195        9.9103289323        4.5571337411
  C         8.0968790727       13.1766003595        3.1552604494
  C         6.7470827841        5.2143953251        1.2293038903
  C        10.4778832438        9.7136541755        2.0566011410
  C         9.2191267740        8.4266973810        1.8928538550
  N        11.1995536531       12.9361544685        3.6078783490
  N         9.8227312962       11.8189783700        4.6163010457
  N         9.2723501630        2.4358158166        3.6715184129
  N        11.0860879278        8.4431950922        3.3340081060
  N        12.2660149517       10.9339064663        2.5406787359
  N        10.2269564717       11.0978476703        1.9029567248
  N        12.3404785791        2.9333490484        4.0355960177
  N        13.4916306084       13.0780583309        1.8527596840
  N         7.4667170957        6.6517013682        3.9198659144
  N        11.8664889753        7.2095930314        3.8846862340
  N        13.0518537604        9.7029600480        3.1111753270
  N         6.3369572204        2.3079753699        5.8150399737
  N         8.1166056568        5.0458300611        4.4652998789
  N        13.6892269706        5.2878022652        2.7850464712
  N         8.8198571382        9.3154830323        3.8213978363
  N         9.4404509702        7.9743021505        3.7914187661
  C         2.9089940639       14.4988860818        3.6301892401
  C         1.0651828230       16.2077182829        2.0608654059
  C         3.9113181616       20.2601891506        4.1262152311
  C         4.6628902711       24.0162481162        1.4839195095
  C         6.3865489041       15.8410329546        3.8467356281
  C         5.8326014147       13.8107968826        2.7811611372
  C         5.3974871365       19.8712843894        3.4491352560
  C         4.7228101880       22.8834341560        2.6067114491
  C        -0.0711154762        1.4623501979        4.1166933564
  C         0.2655568347       17.9443615598        0.7921364216
  C         2.9195041252       22.0820777023        3.8280391296
  C         2.0859516159       19.6710475546        3.0175912482
  N         3.6003996458        1.2567988158        2.9414019372
  N         1.9622937596        0.1312667571        1.8170893074
  N         2.1405069329       15.5579993772        3.3496799790
  N         4.1556952659       21.5608098264        2.9620843174
  N         4.9884893655       24.4743595959        3.3327641794
  N         3.0790955591       23.4652853521        3.7752893856
  N         5.2851012150       15.1393529356        3.9549389016
  N         5.6360843669        1.2744824433        4.2071563425
  N         0.7305865607       19.0295049400        3.3757181867
  N         5.1210365244       18.8238483054        1.9414135903
  N         6.0012756073       21.5152663256        2.9469419838
  N         0.2261246637       14.7834298858        2.6029880789
  N         1.0505309667       17.7792422449        4.4538318375
  N         6.2641766455       17.4277260665        2.2407117752
  N         1.1669567246       21.3345755082        1.6028440586
  N         2.5389543672       19.3329117674        4.6378169221
  C         9.3995080686       13.7454659063        3.2535752190
  C         7.5135940810       15.3257253605        3.1550905005
  C        11.3138959748       20.1100682561        3.5068142335
  C        10.7148438517       24.0326119283        3.3391492686
  C        13.5605133855       16.5421006629        3.6538571354
  C        12.6557269869       14.0217752810        2.3693864722
  C        12.5837881117       19.8673025469        1.9414619902
  C        11.9592894158       22.5206769706        1.9436218090
  C         7.3377319665        1.1025916899        2.4017619889
  C         7.1534298414       18.1362263548        4.1317680759
  C        10.3675756311       21.4315854736        1.4649020413
  C         9.0678023340       19.6632617564        2.4289326945
  N        10.5056004285        0.7946940938        2.8583410993
  N         8.7417366952        0.6178468911        1.1100247501
  N         9.1877767627       15.2707245283        3.8579456476
  N        10.8645868464       20.8729076688        4.8764969166
  N        12.0652853483       24.2790249685        3.7469298879
  N         9.7903476802       24.0636089745        1.8618262122
  N        12.1706368952       15.3181028985        1.9503546671
  N        12.8138324747        0.6503713096        3.7596535074
  N         7.4141072425       19.6231371305        3.1121925065
  N        12.3096587913       18.6598434325        2.0145351650
  N        13.1830259561       21.2082810072        2.5362038783
  N         7.3668377853       14.2825623732        2.5482982757
  N         8.3377651430       16.9885178200        4.2222403357
  N        13.4586996799       17.1639389927        1.8856198295
  N         8.5136973080       21.0499180632        2.6144870168
  N         9.8961494731       18.7474538821        3.4668446461
  C        17.3703335862        2.1556827043        1.0583209791
  C        15.4841720789        3.7525130870        1.6534170395
  C        17.8554932780        8.0058830809        2.8521483768
  C        18.7979930529       12.1224569305        3.2610556679
  C        21.4039955426        3.5924772859        3.1177753338
  C        19.7366528633        1.9893487225        3.6774021818
  C        19.8298478184        7.6364160385        2.0927104442
  C        17.9834962091        9.5642402013        2.7983825544
  C        14.4022319814       14.2406118389        2.4293921389
  C        15.4648229609        5.0519701734        2.2033664970
  C        16.8615146265       10.5677531146        3.3929649505
  C        16.5214641894        7.6387441136        3.3282643106
  N        18.1763456725       13.5191286947        3.4450431611
  N        16.1426449973       12.2502063312        2.4520718832
  N        16.7478085105        3.4203712628        0.9798282844
  N        17.8740881777        8.0857513688        4.0654641222
  N        19.1754047148       10.8166484854        3.6069788274
  N        17.4276234851       12.0058022036        2.9131958016
  N        19.3702319547        2.6518769346        2.6387552389
  N        20.3880806193       12.7376820060        3.2925049028
  N        14.3840669410        6.4734153217        2.6876571167
  N        19.4223025971        6.4986706967        1.7211671740
  N        20.3411322363        9.0703579964        1.6498371418
  N        14.4542655971        3.1057120085        1.7483584853
  N        15.5159500291        5.1551729021        3.5766913253
  N        20.7484287717        5.0246721164        3.6660617143
  N        15.9283701804        9.2626882029        4.0597850485
  N        16.5770530669        6.3899592732        4.4845920759
  C        23.4949220879        1.5381365315        3.9918469476
  C        22.1771041834        3.7228745964        1.9685629790
  C        25.3682737908        7.8358570559        3.7296456981
  C        24.5403922539       11.6548652144        1.5863527692
  C        27.8106828317        4.6707730967        3.6147546584
  C        27.1164365283        1.6436736281        2.7442252455
  C        26.7217644143        7.7630827513        3.5914677220
  C        26.2452086634       10.3375168486        3.5958342837
  C        21.2630838974       13.9754450761        2.6984683819
  C        22.3073594594        5.7220782156        3.6706494325
  C        24.1377620926       10.4419339397        2.1449675038
  C        23.6873037996        7.8037104301        1.3145012577
  N        25.0379337185       13.3704674931        2.5449554805
  N        23.4438877574       13.7080640951        3.8459960266
  N        23.8484424251        2.9764739487        3.4132552813
  N        24.9168513902        8.9075256881        3.4594800418
  N        26.2266371753       11.7442045744        3.9112941011
  N        24.3878648866       11.5812929129        3.0850222173
  N        27.5663823171        3.2486782558        3.4107746651
  N        27.6823151779       12.4708807216        3.0907382921
  N        21.7888020006        7.3599561734        3.0410800638
  N        26.6797511775        6.1203158247        2.5212302928
  N        27.2872051275        8.8494140674        3.0127258635
  N        21.9275735070        1.8537081325        3.9235688903
  N        23.2036162196        4.7347827244        2.2277775799
  N        27.9332301659        5.8655775522        2.9601679528
  N        22.9738903699        9.1968489026        0.8441968700
  N        23.5815190701        7.2804980068        4.0606237869
  C        16.0041814277       13.8275928689        1.8442633914
  C        15.2777240266       16.6525066494        1.7749069744
  C        17.8191798394       20.8758091275        2.7726272297
  C        17.3389079057       23.9438374262        2.7060891979
  C        21.5702175542       15.1753224296        3.4391689998
  C        19.8422493238       13.6673131275        4.4517614388
  C        20.2164421766       20.8289774685        1.6866609809
  C        18.6425813582       22.3883622170        2.0935935926
  C        14.7704695455        2.1154003478        3.3646369490
  C        14.0916763311       18.2935179435        3.3252669076
  C        17.1680905131       22.4928494924        3.1950246332
  C        16.1366075246       20.7615834599        4.0848845783
  N        17.7731087643        0.6139071250        2.5468671307
  N        16.6665700104        1.9086206214        4.3030274103
  N        16.7653299334       15.1812633834        2.2967369068
  N        17.7458797999       20.9688768050        4.2752916885
  N        18.7003642922       23.6410414950        1.4379683556
  N        17.3403561037       23.8046782397        4.1672701177
  N        19.5433815245       15.3688440156        4.0012496283
  N        19.9182230018        0.7668021188        2.9082581015
  N        14.2820366084       19.7408479235        3.5781229335
  N        19.0968716282       20.1502702348        3.5142596262
  N        20.7211980339       22.0046882513        2.2047745464
  N        14.6499597892       15.3550051654        3.0718020267
  N        15.4785428069       17.9175518802        2.8327585090
  N        20.6879579478       16.6891397509        1.7961553653
  N        15.1919729554       22.3183446396        3.7237516625
  N        16.2703305469       19.4323515158        2.5863212895
  C        23.6309382644       14.8570649519        2.6631466787
  C        22.2235045621       16.2180903311        3.4968543765
  C        25.3258597619       20.6755591236        2.3708117164
  C        25.9759095071       23.4155728918        2.1828394865
  C        28.0064273793       16.1754772434        1.1376072922
  C        27.4229751273       14.0689709300        3.7992216504
  C        26.9669222165       20.4982726170        2.8958231724
  C        25.9946209606       22.1433312705        4.2429324737
  C        21.9893338350        1.4308057897        1.6565982997
  C        21.4677397221       17.6618645241        2.6500881842
  C        25.1110878607       22.1572360907        1.7700404765
  C        23.4540489614       20.4501496806        3.1173716760
  N        25.3199603840        1.2356247246        2.7015276891
  N        22.9426571114        0.4414440712        2.3259648198
  N        23.6215133957       15.9631553129        1.4758187467
  N        25.3485290771       20.6911138435        3.8606296943
  N        26.3753606357       23.2884793089        4.7073736844
  N        24.4679451659       23.6147237050        1.7309493501
  N        26.7645094855       14.9503709077        4.3191843543
  N        27.2967391144        0.3414695898        3.4647385197
  N        21.5846473863       19.2422297173        2.5310810836
  N        26.6972228027       19.1573606507        2.9171740363
  N        27.8101543268       21.6642451669        3.0941320385
  N        21.7280892843       14.8957726774        1.2499213677
  N        22.3161052880       17.5173899331        4.2312663533
  N        27.4844487236       17.8730819144        4.0197305556
  N        22.5271814034       21.6680855869        3.3423465970
  N        23.4927672411       19.0559718518        3.2146032720
     224
 i =       45, E =     -2005.2132688198
  C         1.5225795590        1.7525922223        1.5297780228
  C         0.4792108160        3.1928889624        3.0777780384
  C         4.0291830021        8.5500611371        1.3849264651
  C         4.6421468984       11.4629882280        1.3698421953
  C         6.6748559877        3.8915155231        3.9177031654
  C         5.5316153180        1.9565646095        3.0259548673
  C         5.7861668372        8.5452328651        2.8381578062
  C         4.7347842072        9.9560537627        1.2435788752
  C         0.1470980107       14.8483919418        3.9421482085
  C         1.2478016952        5.4919634640        2.2189945640
  C         2.9701082443       10.2303817553        4.3352697705
  C         1.9339677671        7.9859276337        2.6062350296
  N         3.6108398055       13.4366905905        2.4183924140
  N         2.0309559546       13.1133444955        2.3514639675
  N         2.4330254698        2.8828061862        2.3859510902
  N         4.0912614994        9.0018505301        4.1830656622
  N         4.7580988519       11.4491492979        2.6031968444
  N         2.6500570282       11.6082247005        3.9441889300
  N         5.4076788996        3.3373198966        2.4856161577
  N         5.9793128022       12.3302127256        3.2913118425
  N         0.1217206826        6.9977663760        1.6983461272
  N         5.1828286613        7.2444560978        3.1100822363
  N         6.6043436704        9.0144239315        4.2323886752
  N        -0.0049768782        1.9796516194        1.8261369583
  N         1.0010443945        4.4245954955        2.7207851836
  N         6.7047179745        5.1844984900        2.7740843206
  N         1.6470129075        9.3484404588        3.3468999071
  N         2.3726311194        6.6002499466        3.7161036783
  C         8.8835451873        1.1654616375        3.9664451154
  C         6.9954036855        3.8462830915        1.7547381269
  C        11.0810869323        8.4361974666        1.9807733862
  C        11.6294408341       11.2285360862        4.3149630857
  C        13.4445203745        4.0596198515        3.7798259191
  C        12.7680226517        2.3171986743        2.7891042566
  C        12.6222352204        8.0851593398        1.8526470976
  C        11.8749414182        9.9027033495        4.5171233784
  C         8.0954553774       13.1935700642        3.0653056760
  C         6.7017657644        5.2298972417        1.2260286148
  C        10.5171965532        9.7135809510        2.0721422558
  C         9.2244037396        8.4298832888        1.8989519771
  N        11.1954468448       12.9279536510        3.5902171804
  N         9.8499885489       11.8385062301        4.6433380990
  N         9.2652180100        2.4268899983        3.6316838456
  N        11.0683814925        8.4205308017        3.3222107122
  N        12.2423816767       10.9281012118        2.5108811640
  N        10.2078049430       11.0604480740        1.9621273236
  N        12.3537185149        2.9422047463        4.0636948622
  N        13.5064884227       13.1044103737        1.8354876531
  N         7.4967947304        6.6510332466        3.8881739512
  N        11.8534018129        7.2418175234        3.9200647003
  N        13.0374606458        9.7326531674        3.2003969781
  N         6.3516754458        2.3107322182        5.8588275906
  N         8.1077669016        5.0285518207        4.4362185748
  N        13.6793477590        5.2893010667        2.7901918083
  N         8.8433061098        9.3258356353        3.7386629032
  N         9.4325362264        7.9549424175        3.7794878314
  C         2.8620903955       14.4411638344        3.7593430446
  C         1.0927638405       16.2152243404        1.9494657266
  C         3.9014978222       20.2604160830        4.1765174102
  C         4.6058908493       24.0423935696        1.5665043455
  C         6.3768837268       15.8563428280        3.9672495208
  C         5.8379184891       13.8036379808        2.8228701778
  C         5.3951648910       19.9013698447        3.4272784715
  C         4.6854855061       22.9043964218        2.6871035898
  C        -0.0513630574        1.4201840790        4.0644331907
  C         0.2600860498       17.9058432304        0.7247133588
  C         2.9080509723       22.0780507951        3.7980183999
  C         2.0528922374       19.6300101239        3.0496704818
  N         3.5426095987        1.3252220583        3.0661692704
  N         1.9705678648        0.1317188411        1.8267317748
  N         2.1548347806       15.5464472086        3.3821232740
  N         4.1652151272       21.5554185958        2.9292162655
  N         4.9365279600       24.4837459221        3.3024308056
  N         3.0214217231       23.4561665898        3.7716808883
  N         5.3133945733       15.1095369459        4.0747592168
  N         5.6250899921        1.3085363918        4.2193159092
  N         0.6942679426       19.0119027491        3.3805203188
  N         5.1373360361       18.8264850753        1.9074032239
  N         5.9693795613       21.5453263073        2.9331244568
  N         0.2288749924       14.7705757964        2.5965835802
  N         1.0996727855       17.7504065533        4.4822617901
  N         6.2838164094       17.4495480381        2.3195553963
  N         1.2085765590       21.2819220244        1.6246150314
  N         2.5393372773       19.3466991892        4.6603507303
  C         9.4060103011       13.7525092206        3.2204175748
  C         7.4887981119       15.3266965096        3.1260199586
  C        11.2895430962       20.0453350215        3.5997412215
  C        10.7115920019       24.0280712412        3.2801044970
  C        13.5409882428       16.5708462392        3.6040578946
  C        12.6685448924       14.0055043572        2.3886453325
  C        12.5911127630       19.8682686058        1.9797490778
  C        11.9322841399       22.5262814893        1.8846169939
  C         7.3409972353        1.0836191252        2.4462748134
  C         7.1274398486       18.1556857771        4.1291954411
  C        10.3792265669       21.4551948004        1.5064645740
  C         9.0326618112       19.6709315501        2.5424557130
  N        10.5200434008        0.7957641331        2.9080861975
  N         8.7384809158        0.6104053082        1.1608994619
  N         9.1670225672       15.3195199855        3.8435476588
  N        10.8476879862       20.8479659114        4.9641636873
  N        12.1096975853       24.2685412213        3.7929653762
  N         9.7676852613       24.0664499467        1.8936244639
  N        12.1702733876       15.3229748388        2.0044691440
  N        12.8100964597        0.6563731345        3.7541532189
  N         7.3919805079       19.6242970893        3.0918725844
  N        12.3079818332       18.6571134153        2.0553854835
  N        13.1649600933       21.2078352949        2.5495908945
  N         7.3605380917       14.2894776352        2.5063798347
  N         8.3872878136       17.0136926902        4.1652161918
  N        13.4858735951       17.1779203528        1.8729064078
  N         8.5352926122       21.0541388844        2.5098659997
  N         9.8693289866       18.7342165258        3.5675523892
  C        17.3327672806        2.0420842739        0.9982715487
  C        15.4849886106        3.7680583611        1.5832579720
  C        17.8416579620        8.0066682337        2.8103949050
  C        18.8005625920       12.1514619418        3.3380006414
  C        21.4551705824        3.6101127922        3.1356794171
  C        19.7251426120        2.0010235260        3.6225878466
  C        19.8549051702        7.6581295577        2.0405513049
  C        17.9928809867        9.5637191588        2.8242716858
  C        14.3904429761       14.2418647425        2.4992702575
  C        15.4008006531        5.0460705462        2.0983086195
  C        16.8737522856       10.6063121030        3.5281715516
  C        16.5054699218        7.6557084849        3.3708166725
  N        18.1546728174       13.5467087006        3.3281609557
  N        16.1508729821       12.2551412258        2.5108020717
  N        16.7638440086        3.3618387670        0.8333646787
  N        17.8680665704        8.0855619746        4.0506046652
  N        19.1638491202       10.8211264053        3.7634802244
  N        17.4515960589       12.0344610073        2.8947993233
  N        19.4322061808        2.6652554340        2.6322804408
  N        20.3992149533       12.7538492252        3.2172857705
  N        14.3676906965        6.4971612504        2.6588363186
  N        19.4392880389        6.5265562020        1.6647592690
  N        20.3132977961        9.0838067455        1.7275367552
  N        14.4679052858        3.1278260780        1.8244431900
  N        15.4872592409        5.1559321962        3.4411108217
  N        20.7593688254        5.0388361535        3.7756508231
  N        15.9013847543        9.2985694810        4.0305626411
  N        16.5690826780        6.4076485472        4.4951712974
  C        23.4991864091        1.5393160762        3.9945801745
  C        22.2200146315        3.7312487657        2.0038099167
  C        25.3857082288        7.8156332541        3.7604688060
  C        24.5296987292       11.6311448738        1.6148650523
  C        27.8568218327        4.6466585901        3.7521092460
  C        27.1053042396        1.6055631432        2.6498420547
  C        26.7398880038        7.7545331232        3.5987357158
  C        26.2535241036       10.3370098183        3.6474703690
  C        21.2785640927       13.9705318929        2.7267438703
  C        22.3353133025        5.7049031564        3.6481621325
  C        24.1142708019       10.4201748055        2.1413331399
  C        23.6962920395        7.7864004622        1.2992711067
  N        25.0778075351       13.3454032170        2.6363372058
  N        23.4489162177       13.6851567962        3.8529610516
  N        23.8583614982        3.0028294634        3.4640265076
  N        24.9334292778        8.8942820136        3.5486451185
  N        26.2615956861       11.7711671809        3.8578424714
  N        24.3765057975       11.5578081181        3.0681438694
  N        27.6059976084        3.2538148730        3.4243730178
  N        27.6958529804       12.4218886829        2.9739904356
  N        21.7890632721        7.3472635891        3.1084304650
  N        26.6831971915        6.1250726823        2.5267671989
  N        27.2990266267        8.8496496631        2.9981036707
  N        21.9708182680        1.8439535769        3.9876326167
  N        23.2980027661        4.7327275941        2.3220379763
  N        27.9207257705        5.8352913438        2.9308130849
  N        22.9939086585        9.1923231436        0.7466058095
  N        23.6279143695        7.2711786488        3.9695852916
  C        16.0007300376       13.8474811562        1.8356574472
  C        15.2773256930       16.6557130734        1.7626103707
  C        17.8144430423       20.8994490789        2.7324491038
  C        17.3244158133       23.9710346070        2.6473911811
  C        21.5715351937       15.1819490290        3.3446013226
  C        19.8526960157       13.6798727779        4.4657757044
  C        20.2588541103       20.8288384199        1.6751697146
  C        18.6327437293       22.4169396106        2.0669604490
  C        14.7462583934        2.1350177301        3.4260153513
  C        14.0852643821       18.3353685148        3.2645009785
  C        17.2011866386       22.5056969764        3.2148471628
  C        16.1458006275       20.7360735451        3.9810929840
  N        17.7934808662        0.6139994922        2.4925953086
  N        16.6542089044        1.9130664640        4.2298607413
  N        16.8063184526       15.1928786041        2.2194067212
  N        17.7926261862       20.9731442759        4.1618050044
  N        18.6407640579       23.6424658836        1.4532758776
  N        17.2963327626       23.7990878363        4.0916310553
  N        19.5442314702       15.3562638459        4.0940116777
  N        19.9195160949        0.7799614163        2.9586898332
  N        14.2881662894       19.7464931978        3.5309690360
  N        19.0666302673       20.1867374070        3.5281860015
  N        20.6999342040       22.0203673084        2.2136535487
  N        14.6888126871       15.3368147763        3.1319915543
  N        15.4708566842       17.9263630569        2.8510190308
  N        20.7119855443       16.6957817793        1.7239867566
  N        15.1986750131       22.3034827917        3.6455991933
  N        16.2663794503       19.4494425370        2.4054396558
  C        23.6318127457       14.8219579479        2.7424273230
  C        22.2598797746       16.2058751617        3.5476263532
  C        25.3100616186       20.7188090373        2.3670052530
  C        26.0213974725       23.4148015275        2.0983016807
  C        28.0168537093       16.1467994921        1.2218774197
  C        27.4215768679       14.0794033683        3.7831720283
  C        26.9392373103       20.4679954534        2.8897942201
  C        26.0131915069       22.1657452464        4.3272706057
  C        21.9779081011        1.4234317636        1.6262679871
  C        21.4796122263       17.6921714247        2.6557829962
  C        25.1253135042       22.1381043178        1.7047414753
  C        23.4242857790       20.4112472224        3.0894852698
  N        25.3160893234        1.2448926464        2.6699942945
  N        22.9386260687        0.4236776498        2.3319753415
  N        23.6280314086       15.9434314891        1.5178540737
  N        25.3502157743       20.7278860373        3.8687548407
  N        26.3933208892       23.2808962687        4.6845463195
  N        24.5070738613       23.6216696354        1.5547323684
  N        26.7503593745       14.9770904297        4.3079465277
  N        27.2989699637        0.2978905720        3.3463990300
  N        21.5680271526       19.2648365371        2.4706404009
  N        26.6402258006       19.1649909510        2.9082136015
  N        27.8194004012       21.6557705156        3.0624704778
  N        21.7542082354       14.8967052728        1.2969680372
  N        22.3296271016       17.4973440414        4.2067939842
  N        27.5265317438       17.8504788175        3.9689470584
  N        22.5174829999       21.6652898181        3.3338506064
  N        23.4755900091       19.0453286899        3.2152286687
     224
 i =       46, E =     -2006.3421583109
  C         1.5187108585        1.7422912333        1.4289079232
  C         0.4579087209        3.1915431618        3.1413596561
  C         4.0433551215        8.5246335254        1.4401709226
  C         4.6294999588       11.4875261278        1.3541299667
  C         6.6645338999        3.8728099930        4.0207374820
  C         5.5421600038        1.9263409646        3.0536851783
  C         5.7775410465        8.5488083089        2.8554586732
  C         4.7694431517        9.9472451481        1.2370922429
  C         0.1491691586       14.8634967315        4.0266456129
  C         1.2703547415        5.5072302255        2.2537076371
  C         2.9984569079       10.2438354529        4.2928236189
  C         1.9333744767        7.9812686672        2.6743611950
  N         3.5873726596       13.4204339062        2.3846331594
  N         1.9984954014       13.0983586300        2.3595527465
  N         2.3976893869        2.8616604708        2.3726979605
  N         4.1047933086        8.9962056646        4.1787188743
  N         4.7268625011       11.4340550265        2.5690992271
  N         2.6487911833       11.5934802642        3.9043530596
  N         5.3394186894        3.3244418834        2.2856161577
  N         5.9634835121       12.2763062850        3.3107410645
  N         0.1205745089        7.0141510796        1.6191633381
  N         5.2049840907        7.2417960455        3.1247988376
  N         6.6337605428        9.0212147301        4.2190664230
  N        -0.0385682419        1.9828707564        1.8417580728
  N         1.0069571499        4.4024406594        2.7242578153
  N         6.7032399870        5.1722607034        2.7480747832
  N         1.6819103567        9.3413472771        3.3073927144
  N         2.3891457501        6.5806011158        3.8305168341
  C         8.8838070750        1.1552723877        3.9789559633
  C         6.9791660335        3.8848086119        1.8355079661
  C        11.0730762917        8.4767755742        2.0142291100
  C        11.6214170723       11.1997957431        4.3354721114
  C        13.4058053483        4.0572581048        3.7941056755
  C        12.7202316912        2.3209074495        2.8214626107
  C        12.6328533989        8.0774508107        1.8892072062
  C        11.8750914644        9.8963896724        4.4434377432
  C         8.0655373280       13.1822888049        2.9765411052
  C         6.6669162982        5.2379385603        1.3707822105
  C        10.5413521235        9.7471290674        2.1003872413
  C         9.2252220396        8.4243122618        1.9198447225
  N        11.1938971876       12.9313930857        3.5714723796
  N         9.8699349936       11.8777755621        4.7006066258
  N         9.2672968648        2.4634401006        3.5716386964
  N        11.0511345841        8.4424616412        3.3544633659
  N        12.2335532907       10.9320635250        2.4908305111
  N        10.1717544997       11.0605389117        2.0143891554
  N        12.3273363536        2.9459103885        4.0801226526
  N        13.5283992786       13.1407773055        1.7950717508
  N         7.5187179745        6.6397116727        3.8630953647
  N        11.8351874746        7.2737142552        3.9383369570
  N        13.0267388537        9.7289019096        3.2671023302
  N         6.3783381559        2.3397725539        5.8820390248
  N         8.1195619827        5.0485646744        4.4099825217
  N        13.6797567557        5.2960987104        2.7779668753
  N         8.8753921760        9.3216652616        3.6785958232
  N         9.4388599887        7.9665017562        3.7378303605
  C         2.8013844742       14.3948856710        3.8856550863
  C         1.1254602662       16.2515237555        1.8484601451
  C         3.9247288377       20.2533324429        4.1857192869
  C         4.6579256497       24.0375743805        1.5939261183
  C         6.3701953615       15.8517447118        4.0782436168
  C         5.8359716930       13.8042113294        2.8536246072
  C         5.4042281955       19.8789632707        3.4058851932
  C         4.6634503111       22.8759740330        2.7825571130
  C        -0.0306341588        1.4402069208        4.0566515566
  C         0.2377895850       17.8917314889        0.6568557633
  C         2.9035905992       22.0855422707        3.7748726942
  C         2.0744091579       19.6328338773        3.0692148424
  N         3.5145047494        1.3722549569        3.1880835957
  N         1.9659237901        0.1475754299        1.9022489430
  N         2.1775957649       15.5521370498        3.4241257233
  N         4.1689108646       21.5455033466        2.9108455201
  N         4.9969127160       24.4449881114        3.2545802390
  N         3.0546073249       23.4525546977        3.7800415977
  N         5.3174003455       15.0997583727        4.1772673955
  N         5.6372439739        1.2939911114        4.2403254792
  N         0.7120661875       19.0012749647        3.3987828557
  N         5.1625634785       18.7839642584        1.8842131454
  N         5.9320646541       21.5195796749        2.9261163313
  N         0.2240400310       14.8112765523        2.5788016589
  N         1.1366033171       17.7545533401        4.4877950158
  N         6.2942783165       17.4402960137        2.3918784600
  N         1.2385925785       21.2798691076        1.6378159989
  N         2.5720978844       19.3514518105        4.6785591714
  C         9.4151180030       13.7679896507        3.1787140529
  C         7.4902769530       15.3246185800        3.1184935171
  C        11.3032741451       19.9990827219        3.6898175115
  C        10.7211667596       24.0566194699        3.2464358736
  C        13.5030714888       16.5749533383        3.5529515423
  C        12.6805674540       13.9892159484        2.3770764018
  C        12.6262668212       19.8900978150        1.9783831163
  C        11.9139383055       22.5746952373        1.8216995380
  C         7.3292310959        1.0892768112        2.4666419445
  C         7.0827071064       18.1644267613        4.1041831705
  C        10.3893460446       21.4712568710        1.5512306508
  C         9.0553167832       19.6335607475        2.6665279909
  N        10.5089862406        0.8205811634        2.9539081170
  N         8.7141076478        0.6120976887        1.2737971324
  N         9.1867447063       15.3599825635        3.8255780541
  N        10.8531739988       20.8554839719        5.0186475870
  N        12.1569684943       24.3099459597        3.7851634140
  N         9.7752500234       24.0717502358        1.8877266815
  N        12.1547468106       15.3040744291        2.0311658917
  N        12.7909197141        0.6691481089        3.7488208601
  N         7.4085957077       19.6140575793        3.0861539388
  N        12.3357557457       18.7003269836        2.0924944297
  N        13.1327162408       21.2240320353        2.5215957707
  N         7.3563096631       14.2713947180        2.4432140678
  N         8.4015204898       17.0184885919        4.1092705281
  N        13.4478076454       17.1605498479        1.8420830211
  N         8.5768468136       21.0053991955        2.4152687918
  N         9.9071147477       18.7003425094        3.6148431712
  C        17.3093691762        2.0031589956        1.0028317129
  C        15.4484140130        3.7999743495        1.5412846756
  C        17.8473801040        8.0128197817        2.7438177735
  C        18.8052214387       12.1498452215        3.4013498191
  C        21.4382572638        3.6003571160        3.1864211288
  C        19.6950166388        2.0019586287        3.5757604508
  C        19.8672270578        7.6843197655        2.0062850754
  C        17.9945088536        9.5550208469        2.8579264799
  C        14.3940194033       14.2358885123        2.5563963515
  C        15.3615289262        5.0475250792        2.0097162407
  C        16.8843270016       10.6465409320        3.6571518930
  C        16.5324969049        7.6645945034        3.3955278648
  N        18.1473992294       13.5365203623        3.2210285310
  N        16.1459392635       12.2212736772        2.5544422370
  N        16.7613966836        3.3714590177        0.7331012198
  N        17.8588711127        8.0824316586        4.0590576278
  N        19.1588387408       10.8206199209        3.8883877027
  N        17.4664177439       12.0513025752        2.8397359729
  N        19.4210236006        2.6562618788        2.6107067143
  N        20.3907950660       12.7373622665        3.1944607718
  N        14.3814371643        6.5355156382        2.6371184527
  N        19.4521775669        6.5406766513        1.6332676538
  N        20.2795315737        9.0929219648        1.8038911707
  N        14.4551586344        3.1463880499        1.9204941783
  N        15.4676824964        5.1535404697        3.3431834360
  N        20.7143554918        5.0288909556        3.8736431659
  N        15.9044399963        9.3186076910        4.0168339970
  N        16.5970403277        6.4087542421        4.5048853477
  C        23.4990953413        1.5413794143        3.9751122857
  C        22.2098972840        3.7186645836        2.0103812284
  C        25.3695191436        7.7756402011        3.7608107817
  C        24.5089739743       11.6117376710        1.6142526122
  C        27.8145791386        4.6542834629        3.8583325964
  C        27.0657115004        1.6329012301        2.5575675538
  C        26.7370158744        7.7428163346        3.5600179498
  C        26.2322048709       10.3114126751        3.6935202999
  C        21.2727141984       13.9322462128        2.7781893323
  C        22.3122320488        5.6881116906        3.6242807784
  C        24.0920932236       10.4193759386        2.1395117812
  C        23.6438456123        7.7919056973        1.3233586938
  N        25.1240600077       13.3235083058        2.7163157463
  N        23.4648189947       13.6838025918        3.8586425413
  N        23.8309151764        3.0345593581        3.5315100461
  N        24.9129161952        8.8619897033        3.5834057249
  N        26.2669404955       11.7700786509        3.7906805282
  N        24.3522682586       11.5546757081        3.0837245873
  N        27.5402144326        3.3128288907        3.4456733078
  N        27.7422953779       12.3971529815        2.8474742106
  N        21.7563581544        7.3286807217        3.1683440416
  N        26.6552406678        6.1438877689        2.5503050021
  N        27.2792948410        8.8453130225        2.9697987219
  N        21.9455212038        1.8175557045        4.0347961997
  N        23.3377669293        4.7057746331        2.4079513654
  N        27.9515052160        5.8368117135        2.9028174203
  N        23.0015708405        9.2229115670        0.6798805411
  N        23.6179451599        7.3122162481        3.9022158236
  C        15.9981161765       13.8259592054        1.8199474575
  C        15.2727281584       16.6577078249        1.7846617582
  C        17.8189612495       20.9128629010        2.6836895411
  C        17.3828309409       23.9916216240        2.5993108606
  C        21.5561168994       15.1868734521        3.2582770943
  C        19.8543166437       13.6818591998        4.4068243540
  C        20.3506513929       20.8229642073        1.6163455809
  C        18.6267926159       22.4016917340        2.0554156816
  C        14.7176273267        2.1553910390        3.4596456009
  C        14.0245396372       18.3485187846        3.2099305927
  C        17.2263306290       22.5359184008        3.2377002743
  C        16.1337911325       20.7382597319        3.8381894196
  N        17.8041430629        0.6130787300        2.4786669736
  N        16.6585917135        1.9616407544        4.2162118351
  N        16.8064418266       15.1663230040        2.1902409044
  N        17.8226775315       20.9661088049        4.0492566535
  N        18.6367093446       23.5943997693        1.4961011605
  N        17.3220586220       23.8109280537        4.0127195447
  N        19.5299259993       15.3306190432        4.1854234955
  N        19.9092732804        0.7859022820        3.0077527800
  N        14.3046322309       19.7305993503        3.4678576610
  N        19.0747667353       20.2258753554        3.5713619667
  N        20.7057409095       22.0275408210        2.2103318869
  N        14.7235118556       15.3240968430        3.2046955162
  N        15.4291222649       17.9358579155        2.8769486998
  N        20.7010530280       16.7023526920        1.6652700990
  N        15.1866625849       22.3177050288        3.5668559568
  N        16.2503840187       19.4872132529        2.2508692088
  C        23.6533228364       14.8057832406        2.8245703968
  C        22.2455014712       16.1822882560        3.6058882211
  C        25.3575263765       20.6845266047        2.3768562877
  C        26.0530497438       23.4264233255        2.0473709759
  C        28.0170223849       16.1683465190        1.3423649165
  C        27.4424213408       14.0822260730        3.7841887783
  C        26.9691767780       20.4462183854        2.8734509736
  C        26.0086077756       22.1640159739        4.3973494676
  C        21.9607060014        1.4020129779        1.5616296973
  C        21.4701493853       17.7021363426        2.6588511058
  C        25.1670404386       22.1206803620        1.6451423117
  C        23.4308817319       20.3828658064        3.0537756981
  N        25.3161776490        1.2748935871        2.6498867345
  N        22.9309368473        0.3927485758        2.3376133426
  N        23.6003010263       15.9375993642        1.5772751614
  N        25.3479381053       20.6936829602        3.8845615198
  N        26.3898587411       23.2674714308        4.6363522610
  N        24.5404695559       23.6399962459        1.3854476519
  N        26.7656953599       14.9969833846        4.2861693092
  N        27.2926071362        0.3523033383        3.2413013743
  N        21.5928369977       19.2791170980        2.3983841735
  N        26.6659618220       19.1254148620        2.8984232947
  N        27.8289544012       21.6519266551        3.0121095939
  N        21.7359895517       14.8658376153        1.3417804859
  N        22.3272676140       17.4717113022        4.1868577861
  N        27.5428328868       17.8756555710        3.9270575401
  N        22.5523716977       21.6698707780        3.3435106317
  N        23.4979349338       19.0213148184        3.2248878777
     224
 i =       47, E =     -2007.6623424000
  C         1.5207615179        1.7236820264        1.3779330003
  C         0.4689171846        3.2219988786        3.1831158488
  C         4.0301360300        8.5176150699        1.4773197818
  C         4.6423052609       11.4905856450        1.2879110274
  C         6.6592565110        3.8864330002        4.0880026928
  C         5.5558100016        1.8984246577        3.0362737239
  C         5.7409350147        8.5399171349        2.8698942239
  C         4.7808120603        9.9317239803        1.2369347342
  C         0.1469294749       14.8602658608        4.0696247899
  C         1.2719145185        5.5283940578        2.2866157638
  C         2.9733978365       10.2521116272        4.2591581711
  C         1.8895748733        8.0102867192        2.7409121697
  N         3.5930501829       13.3916610382        2.3523230352
  N         1.9760953617       13.1073517339        2.3909152540
  N         2.3835350462        2.8310042241        2.3667510381
  N         4.0707579379        9.0113227063        4.1716224620
  N         4.7346563561       11.4190151725        2.5506649233
  N         2.6573145553       11.5766586048        3.8736495394
  N         5.2929860063        3.3139461989        2.1059163009
  N         5.9638743321       12.2815319079        3.3108890087
  N         0.1020250803        7.0269994259        1.5516236235
  N         5.1813955266        7.2397076082        3.1334781124
  N         6.6350847916        9.0194952362        4.2044672102
  N        -0.0277800690        2.0105226489        1.8685648258
  N         1.0084445793        4.4167304327        2.7294758021
  N         6.7134837049        5.1872275288        2.7012289502
  N         1.6384369955        9.3706265250        3.2585302969
  N         2.3651954509        6.5890200505        3.9071228920
  C         8.9114144642        1.1421634434        3.9945540760
  C         6.9317836389        3.8742299088        1.9372058052
  C        11.0734004120        8.4835570905        2.0533677007
  C        11.6121166260       11.1810725725        4.3528042927
  C        13.3933076849        4.0355277335        3.8150620000
  C        12.6968358451        2.3406943500        2.8574422684
  C        12.6278810515        8.0906192420        1.9112444511
  C        11.8618362795        9.8933677395        4.3723135919
  C         8.0618189655       13.1962082775        2.8983720102
  C         6.6565381578        5.2641781807        1.5707822105
  C        10.5554478343        9.7622395206        2.1243662010
  C         9.2086559295        8.4355070150        1.9445631269
  N        11.2149692374       12.9417087730        3.5628773866
  N         9.8805662370       11.9072992050        4.7855165209
  N         9.2603885619        2.4957526332        3.5114587875
  N        11.0368978221        8.4418490002        3.4133565333
  N        12.2179070640       10.9437103954        2.4778035868
  N        10.1487916566       11.0470489034        2.0426720161
  N        12.3193765356        2.9595446471        4.0959392652
  N        13.5368254024       13.1614013731        1.7264978641
  N         7.5141827732        6.6463047035        3.8498300774
  N        11.8267454002        7.2732299692        3.9511138011
  N        13.0142970532        9.7425074762        3.2984484262
  N         6.3800750440        2.3277774523        5.8827288864
  N         8.1092123289        5.0363279551        4.3816542958
  N        13.6845729200        5.2808379343        2.7539895882
  N         8.8669269146        9.3329740606        3.6491249417
  N         9.4271312433        7.9887380370        3.6836692865
  C         2.7717579663       14.3563330139        4.0112793263
  C         1.1251070211       16.2737793305        1.7646478873
  C         3.9105496968       20.2672710882        4.1629186720
  C         4.6680274585       24.0165030715        1.5813454329
  C         6.3843003379       15.8667001169        4.1590194343
  C         5.8372467895       13.8486257133        2.8724235068
  C         5.4047711081       19.8934340095        3.3950901609
  C         4.6522829232       22.8492200181        2.8758094486
  C         0.0136921519        1.4874942647        4.0859938932
  C         0.1751043635       17.8762819986        0.6265318189
  C         2.8718232235       22.0757320904        3.7569244637
  C         2.0933304385       19.6246559448        3.0743268533
  N         3.4912345271        1.4010839821        3.2816416900
  N         1.9695541000        0.1542443679        2.0211300651
  N         2.1822859890       15.5660680357        3.4660542870
  N         4.1620789484       21.5543638511        2.9087324868
  N         5.0265110773       24.4100186768        3.2086844392
  N         3.0477781826       23.4321346214        3.7972443247
  N         5.3172024534       15.1433708592        4.2465996041
  N         5.6444621240        1.2524491801        4.2616083419
  N         0.7136161058       18.9820138501        3.4345325312
  N         5.1614940550       18.8088528844        1.8691615101
  N         5.9250490830       21.5317374091        2.9267599433
  N         0.1975600216       14.8184074346        2.5747866821
  N         1.1192956073       17.7468385812        4.4743146141
  N         6.2749913896       17.4462941837        2.4502306744
  N         1.2291241248       21.2739865404        1.6339124360
  N         2.5941755789       19.3156482629        4.6908362153
  C         9.4320325893       13.7458639712        3.1372883124
  C         7.5521386545       15.3332122566        3.1347647409
  C        11.3273216797       19.9590268625        3.7696732166
  C        10.6787663972       24.0695026831        3.2348683521
  C        13.4805612600       16.6018916484        3.5132412683
  C        12.6991424613       14.0072204691        2.3425057667
  C        12.6256366389       19.8591010835        1.9504685786
  C        11.9128034116       22.5580470790        1.7604455642
  C         7.3220674196        1.0603829597        2.4674535539
  C         7.0223088681       18.1833081714        4.0550826591
  C        10.3820414854       21.4721329009        1.5912867539
  C         9.0653320092       19.6383451031        2.7748968049
  N        10.5291978732        0.8296632136        2.9926117670
  N         8.7173379982        0.6056117064        1.3709005338
  N         9.2489843326       15.3434473017        3.8297394192
  N        10.8599854398       20.8667765215        5.0158052029
  N        12.0923539254       24.2710668051        3.7340004273
  N         9.7328507618       24.0662583129        1.8604248933
  N        12.1555198057       15.3118823772        2.0456056329
  N        12.7896434621        0.6870562730        3.7377609203
  N         7.4172694196       19.6265131119        3.0943048632
  N        12.3294768806       18.7015654059        2.1152005275
  N        13.1180856347       21.1826791646        2.4673206912
  N         7.3826160687       14.2781541598        2.3821331384
  N         8.3904250691       17.0259911038        4.0645421502
  N        13.4464209548       17.1612929111        1.8023562760
  N         8.5687365985       20.9937731751        2.3497787305
  N         9.9339705298       18.7185663020        3.6142675144
  C        17.3108778535        2.0048669886        1.0699090783
  C        15.4269772367        3.8253507161        1.5104528964
  C        17.8350288348        8.0353716266        2.6771706531
  C        18.8335114258       12.1304244250        3.4487326605
  C        21.4229911151        3.5998061037        3.2495330649
  C        19.6672419159        1.9946607126        3.5491835599
  C        19.8559979101        7.6904680442        1.9897805550
  C        18.0347661530        9.5515750257        2.8944242975
  C        14.3826137777       14.2297196192        2.5990831061
  C        15.3281502066        5.0428939836        1.9457378203
  C        16.8949833686       10.6476612931        3.7652904774
  C        16.5231440956        7.6512589458        3.4077013614
  N        18.1645281492       13.5159380831        3.1444371341
  N        16.1387363592       12.2272973529        2.5778922078
  N        16.7735411433        3.4079455262        0.7075204044
  N        17.8824391676        8.0937996522        4.0701582345
  N        19.1943347812       10.8305796061        3.9597648039
  N        17.5053705273       12.0235767198        2.7474383764
  N        19.4155637434        2.6366905153        2.5705050728
  N        20.3791555733       12.7374204343        3.2155042126
  N        14.3572072373        6.5631202990        2.6193070995
  N        19.4225894172        6.5450551357        1.6126436382
  N        20.2801543032        9.0816308844        1.8665812727
  N        14.4832013879        3.1234546365        2.0019016412
  N        15.4353079611        5.1316855922        3.2903799776
  N        20.7360684939        5.0310084305        3.9349273767
  N        15.9107906471        9.3126715433        4.0089050659
  N        16.6017826817        6.4124026044        4.5177552391
  C        23.5366596225        1.5153503677        3.9374137142
  C        22.2418714389        3.7100862935        2.0006554972
  C        25.3583642407        7.7135086609        3.7400565825
  C        24.5052544442       11.6145521813        1.6045559354
  C        27.7869326472        4.6368053585        3.9272478340
  C        27.0623895015        1.6226447061        2.4771691059
  C        26.7231160454        7.7299874970        3.4877666187
  C        26.2245656000       10.2935787800        3.7292237169
  C        21.2614463564       13.9131138282        2.8304596567
  C        22.3414435633        5.7088135756        3.6052127035
  C        24.1008782680       10.4112619613        2.1395317122
  C        23.6222199119        7.7660281902        1.3743683646
  N        25.1286689338       13.3159115364        2.7691402684
  N        23.4553075620       13.6815316072        3.8537079724
  N        23.8458492900        3.0335038675        3.5987157525
  N        24.9074166386        8.8180225676        3.5711728227
  N        26.2728501870       11.7725573478        3.7362843012
  N        24.3666686568       11.5463396740        3.1233810143
  N        27.5139754019        3.3197379354        3.4853830571
  N        27.7717709486       12.3906647038        2.7264488658
  N        21.7372675384        7.3443073995        3.2167742924
  N        26.6316257594        6.1409106473        2.5823484378
  N        27.2602803183        8.8387490686        2.9433235858
  N        21.9323374988        1.8330761290        4.0702125865
  N        23.4177040282        4.6924673703        2.4666429368
  N        27.9666266963        5.8160985670        2.8814653878
  N        23.0390732557        9.2256708029        0.6571159355
  N        23.6282650097        7.3121205291        3.8770398487
  C        16.0175799312       13.8148859165        1.8061713464
  C        15.2649446770       16.6555004494        1.8368593358
  C        17.8269632142       20.9128963217        2.6192698395
  C        17.4326600187       23.9894681406        2.5525785972
  C        21.6225864859       15.2120625468        3.1842602336
  C        19.8605694599       13.7123673951        4.3104548079
  C        20.4108718849       20.8252654276        1.5251812492
  C        18.6156354648       22.4023816380        2.0543196189
  C        14.7410844333        2.1340519515        3.4748217503
  C        14.0149745976       18.3589470145        3.1706490330
  C        17.2390592835       22.5506144669        3.2601290461
  C        16.1146445263       20.7294707740        3.6792639778
  N        17.8143177538        0.6014841441        2.4977084796
  N        16.7170382690        1.9649354033        4.2373662720
  N        16.7939657495       15.1505280093        2.2073196581
  N        17.8447195826       20.9558950444        3.9717736538
  N        18.6569511043       23.5719806521        1.5326384520
  N        17.3425548947       23.8057435527        3.9549331810
  N        19.5990781535       15.3403884622        4.2411080979
  N        19.9245537839        0.8171082757        3.0535330828
  N        14.3085678580       19.7126616386        3.4051398554
  N        19.0870221666       20.2293077367        3.6294780101
  N        20.6990838712       22.0383540249        2.1994018209
  N        14.7450054601       15.3224261806        3.2794817204
  N        15.4345819319       17.9354583965        2.9076296776
  N        20.7017793254       16.7234902619        1.6275243718
  N        15.1740818173       22.3169576477        3.4940890384
  N        16.2390824324       19.5069178352        2.1450211484
  C        23.6444675151       14.7999892526        2.9038901908
  C        22.2775875904       16.2186805671        3.6624911336
  C        25.3614966204       20.6696983715        2.4037023293
  C        26.0576278099       23.4045932095        2.0332028800
  C        27.9976259268       16.1633724299        1.4565651185
  C        27.4378908455       14.0753150621        3.7986173700
  C        27.0034955733       20.4519935712        2.8492793622
  C        25.9874442440       22.1787092393        4.4424807024
  C        21.9610939404        1.4256794619        1.4817312502
  C        21.4740417643       17.7105937707        2.6606743687
  C        25.1488131455       22.0806854719        1.6029297022
  C        23.3852689433       20.3580375681        3.0150798246
  N        25.3464010581        1.2691366477        2.6460953437
  N        22.9254938349        0.3923300826        2.3481177855
  N        23.5922411949       15.9352889685        1.6271873257
  N        25.3142447567       20.6771084711        3.8966864702
  N        26.3951250891       23.2852089227        4.5883819863
  N        24.5464007249       23.6267143587        1.2641947423
  N        26.7580512318       15.0003693374        4.2631049534
  N        27.3358655788        0.3964712981        3.1737612698
  N        21.5694075063       19.2845732526        2.3208293742
  N        26.6692260116       19.1496305446        2.8917058978
  N        27.8272951130       21.6677476835        2.9562099155
  N        21.7835397818       14.8541934516        1.3746805504
  N        22.3746158958       17.5153378864        4.1908588056
  N        27.5299252150       17.8690708566        3.8973589159
  N        22.5209543841       21.6661866666        3.3542237323
  N        23.4839147145       19.0198691484        3.2481708577
     224
 i =       48, E =     -2008.2568974224
  C         1.5049317111        1.7412027307        1.3813350122
  C         0.4460666790        3.2242012657        3.2036710062
  C         4.0596068990        8.5156160967        1.5009931181
  C         4.6452456453       11.5205052980        1.1995731246
  C         6.6860613747        3.9681473236        4.1413163242
  C         5.5400162341        1.8854904932        2.9793524568
  C         5.7368973660        8.5480677080        2.8806095916
  C         4.8125728133        9.9675056372        1.2351239759
  C         0.1565174260       14.8195873280        4.0679311054
  C         1.2449938873        5.5293253844        2.3154070255
  C         2.9848983676       10.2552346384        4.2478495434
  C         1.8710828546        7.9974138227        2.8110502230
  N         3.5884853811       13.3838892810        2.3214288595
  N         1.9626074812       13.0948401645        2.4424613754
  N         2.3789971944        2.8342059864        2.3750323742
  N         4.0726995358        9.0422549375        4.1901484443
  N         4.7505660850       11.4678251088        2.5236822233
  N         2.6723567474       11.5670180107        3.8671875979
  N         5.3091613173        3.3259755820        1.9445573314
  N         5.9483581625       12.2530344561        3.2957464645
  N         0.1083074018        6.9963048355        1.4952564697
  N         5.1938508445        7.2438844828        3.1250613420
  N         6.6415899385        9.0496426136        4.1820192115
  N        -0.0247758053        1.9953897012        1.8883833649
  N         0.9662513509        4.3916845381        2.7428625878
  N         6.7169596079        5.2576565957        2.7456103454
  N         1.6575468165        9.3557845471        3.2077449070
  N         2.3855468361        6.5767457499        3.9454914487
  C         8.9383754840        1.1190269309        4.0160680648
  C         6.8731932993        3.8601977058        2.0876059609
  C        11.0824365424        8.4943724280        2.1150989000
  C        11.5961043542       11.1574073065        4.3791346979
  C        13.3503467334        4.0362886963        3.8497146251
  C        12.6638783942        2.3643565551        2.9041713194
  C        12.6536511579        8.0801287424        1.9322444626
  C        11.8726802158        9.8576691289        4.3153051292
  C         8.0528130405       13.1512206984        2.8183273238
  C         6.6678768836        5.2937417426        1.6903974785
  C        10.5624761594        9.7713975249        2.1452693998
  C         9.2063355825        8.4327294015        1.9713534354
  N        11.1819458811       12.9577899953        3.5657808278
  N         9.8806632429       11.8941508613        4.8816142981
  N         9.2364187171        2.5160872901        3.4461803945
  N        11.0320336101        8.4425849426        3.4962184182
  N        12.1915686275       10.9334580347        2.4783097520
  N        10.1215022545       11.0347120534        2.0584701278
  N        12.3122838092        2.9665316028        4.1196484822
  N        13.5162688592       13.1338046521        1.6247149510
  N         7.5115977357        6.6460531135        3.8492687820
  N        11.8186902779        7.2800766249        3.9658421312
  N        13.0396947051        9.7245542304        3.2912491545
  N         6.3882556561        2.3281205971        5.8671121410
  N         8.1067893046        5.0447919357        4.3445385935
  N        13.6537815450        5.2810133567        2.7118718758
  N         8.8446159190        9.3262844341        3.6528859123
  N         9.4338085710        8.0145308261        3.6214475362
  C         2.7317062868       14.3304608236        4.1765911120
  C         1.1025748465       16.2959896492        1.6893606557
  C         3.9266362674       20.2743356055        4.1016303664
  C         4.6114275414       24.0079043286        1.5230124703
  C         6.3930389317       15.8269601479        4.2242600953
  C         5.8368963915       13.8759526579        2.8790650815
  C         5.3833273264       19.9013300921        3.3927034873
  C         4.6851684053       22.8765817477        2.9779189223
  C         0.0335554943        1.5000755911        4.1953635023
  C         0.1223865497       17.8978164737        0.6110871820
  C         2.9232197905       22.0560800293        3.7379176911
  C         2.1403549537       19.6648330419        3.0732182148
  N         3.4356572951        1.4314961082        3.3462861143
  N         1.9729652598        0.1618884246        2.1741909670
  N         2.1627178914       15.5882355889        3.5182736590
  N         4.2325865882       21.5526012504        2.9223979574
  N         5.0154650429       24.4397942463        3.1593465990
  N         3.0013955276       23.3920594205        3.8331000617
  N         5.2911924602       15.1682208189        4.2995194362
  N         5.6242522434        1.2347569924        4.2600061372
  N         0.7401429230       18.9830641692        3.4958652950
  N         5.1619649312       18.7915116949        1.8804162641
  N         5.9314663125       21.5488548756        2.9339283771
  N         0.1753183868       14.7749043216        2.5885227793
  N         1.0803333913       17.7347823362        4.4527968737
  N         6.2682908425       17.3931616727        2.4741242890
  N         1.2834278564       21.3207369892        1.6202542076
  N         2.6325910287       19.3061359584        4.7055723123
  C         9.4094009842       13.7279352223        3.0919636595
  C         7.5893726317       15.3433687094        3.1831520312
  C        11.3797635994       19.9058145328        3.8373785803
  C        10.7248590367       24.0824211373        3.2432846140
  C        13.4641569490       16.6259026335        3.4863041574
  C        12.6887574822       14.0016657665        2.2835823848
  C        12.5948417677       19.8863537355        1.8889297432
  C        11.9669102971       22.5875847411        1.6890475123
  C         7.2947005499        1.0518955536        2.4505817613
  C         6.9631394913       18.1866862800        3.9661894619
  C        10.4424483535       21.4400992267        1.6262573612
  C         9.0770050718       19.6603874495        2.8687511124
  N        10.5447539090        0.8183369982        3.0274646512
  N         8.7085363257        0.6201827366        1.4195577847
  N         9.2905480648       15.3131006790        3.8620029637
  N        10.9539934108       20.8800197231        4.9201991000
  N        12.1239589135       24.2877720563        3.6219399253
  N         9.8084449523       24.0294714014        1.8180431485
  N        12.1799139227       15.2909926346        2.0462296483
  N        12.7744553107        0.7112724219        3.7137631628
  N         7.4215776279       19.6356915432        3.1135364913
  N        12.3410438551       18.7014549202        2.1233210416
  N        13.1561465029       21.1962633607        2.3569862259
  N         7.3934882378       14.2239564761        2.3289414648
  N         8.3898467842       17.0296315775        4.0309360650
  N        13.4809894182       17.1500846134        1.7552216322
  N         8.5851529293       21.0053429811        2.3250116788
  N         9.9670253238       18.7479403235        3.5589741896
  C        17.2689416921        1.9895893580        1.1947090896
  C        15.4124321426        3.8261076990        1.4836361216
  C        17.8489615303        8.0275958237        2.6173728556
  C        18.8202764288       12.0948396988        3.4819579288
  C        21.3975778535        3.5980654884        3.3297488546
  C        19.6187573602        1.9957808041        3.5514012992
  C        19.8536694070        7.7079529138        1.9931328444
  C        18.0532341542        9.5402382453        2.9379889416
  C        14.3453485736       14.1930202296        2.6311236329
  C        15.3027647303        5.0005506817        1.9121563725
  C        16.9016185908       10.6356018309        3.8624329863
  C        16.5115819486        7.6512440854        3.4069936328
  N        18.1557210567       13.4767395721        3.1002128576
  N        16.1252895842       12.2487849560        2.5804064238
  N        16.7608904827        3.4042577205        0.7573520941
  N        17.9034789248        8.0727705035        4.0705010989
  N        19.1936080417       10.8379252204        3.9693209086
  N        17.4901882262       11.9772372231        2.5994559639
  N        19.3953914840        2.6240438383        2.4951544192
  N        20.3476600633       12.7551058004        3.2915236019
  N        14.3606584569        6.5445300009        2.6034590708
  N        19.4145622416        6.5211319875        1.6189030059
  N        20.2747815426        9.0808530632        1.9165367973
  N        14.5021679487        3.1208229577        2.0699674773
  N        15.3937513198        5.0628847968        3.2686357671
  N        20.7526363620        5.0366330211        3.9620070865
  N        15.9218048608        9.3183057782        4.0094739460
  N        16.5974600793        6.4230756703        4.5364303453
  C        23.5830599635        1.5026459021        3.8863086237
  C        22.2533207760        3.7039223196        1.9796859156
  C        25.3714140765        7.7028331178        3.7085918248
  C        24.4952487798       11.6310261391        1.5928385481
  C        27.7795101153        4.6336526144        3.9650040437
  C        27.0940708133        1.5911679139        2.3848371934
  C        26.7405546585        7.6825720026        3.3609274291
  C        26.2782113286       10.2829531849        3.7579424724
  C        21.2362474645       13.8922329174        2.8899383311
  C        22.3529057527        5.7745595935        3.5851895690
  C        24.0721719193       10.4072506624        2.1344759527
  C        23.6128798388        7.7634725965        1.4650633944
  N        25.1380132563       13.3198841723        2.7993316236
  N        23.4387249191       13.6961261415        3.8313245612
  N        23.8625757410        3.0418250142        3.6756693316
  N        24.9049439868        8.8404604665        3.5147317213
  N        26.2690539878       11.7839720866        3.6975309311
  N        24.3850895851       11.5447484775        3.1885129416
  N        27.5634217077        3.2925505077        3.5540370849
  N        27.7896547000       12.4017950994        2.5912179978
  N        21.7472189504        7.4035549132        3.2570522633
  N        26.6125029252        6.1413392941        2.6326909600
  N        27.2995556596        8.8041682067        2.9107036907
  N        21.8881679620        1.8375369742        4.1045418932
  N        23.4700343776        4.6864265990        2.4858676647
  N        27.9230272901        5.8191693058        2.8660452797
  N        22.9998185321        9.2516864216        0.6516139321
  N        23.6661114110        7.3652278655        3.9050008116
  C        16.0262319296       13.8275221572        1.8002002192
  C        15.2256339913       16.6585180460        1.9287913077
  C        17.8136131542       20.9122926842        2.5256085496
  C        17.4534695562       23.9851736903        2.4945836862
  C        21.6328894553       15.2033149013        3.1191638103
  C        19.8274548525       13.7512474064        4.1962392752
  C        20.4272558269       20.8372714712        1.3919737595
  C        18.5876753524       22.4371880714        2.0617282899
  C        14.7470767086        2.1380490637        3.4852686535
  C        14.0312671467       18.4025370513        3.1460769462
  C        17.2388244728       22.5715343188        3.2894649122
  C        16.0874356657       20.7085921169        3.4792639778
  N        17.7998551311        0.6011274153        2.5514250733
  N        16.7208568645        1.9504121481        4.2720653244
  N        16.7438903763       15.1574454407        2.2765097097
  N        17.8526673552       20.9539152945        3.9235796261
  N        18.6776709365       23.5980767938        1.5389820355
  N        17.3396461933       23.8010983275        3.9257829078
  N        19.5796107702       15.3638608301        4.2854348895
  N        19.9132607935        0.8332236359        3.0844860453
  N        14.2670458411       19.7418340376        3.3304716749
  N        19.0752197535       20.2122087055        3.7048815601
  N        20.6664484125       22.0585979364        2.1810736579
  N        14.7431764975       15.3075200150        3.3595442562
  N        15.4561050379       17.9366772635        2.9509194981
  N        20.6921685879       16.7027501495        1.6129669527
  N        15.1739754620       22.3007341240        3.4218579325
  N        16.2173494259       19.4918273714        2.0965679542
  C        23.6417815601       14.7858267102        2.9950850357
  C        22.2743855217       16.1915319272        3.7191782237
  C        25.3529637510       20.6809310574        2.4487331159
  C        26.0925118471       23.3941560875        2.0450302151
  C        28.0063527289       16.1595771857        1.5591551772
  C        27.4359140328       14.0937920596        3.8367228583
  C        27.0323426910       20.4193828954        2.8133910110
  C        25.9969212314       22.1929694321        4.4723874091
  C        21.9407549287        1.4367899655        1.3903453902
  C        21.4584308210       17.6957285296        2.6522953468
  C        25.1612796204       22.0797157142        1.5731075890
  C        23.3314590790       20.3399065819        2.9663555668
  N        25.3816808772        1.2885184437        2.6486292814
  N        22.9177146174        0.4170675712        2.3651270003
  N        23.5858997366       15.9116570193        1.6423782507
  N        25.2946213692       20.6842027099        3.9198190263
  N        26.4439993392       23.3173598319        4.5596209889
  N        24.5776179431       23.6448889746        1.2022388756
  N        26.7644896046       15.0272506918        4.2324952154
  N        27.3779713137        0.3659663472        3.1520108713
  N        21.5123559579       19.2893119335        2.1981309668
  N        26.6414385629       19.1655890074        2.8794476244
  N        27.8284908012       21.6372305459        2.8936222396
  N        21.7651720602       14.8278662567        1.3753411803
  N        22.3842299439       17.4961037508        4.2019470479
  N        27.5448595997       17.8675614057        3.8762434383
  N        22.5500476513       21.6693092258        3.3729520721
  N        23.4737312967       19.0243370813        3.2894439911
     224
 i =       49, E =     -2009.4688088128
  C         1.5080082838        1.7582617678        1.4341549375
  C         0.4315212714        3.2191003060        3.1962798319
  C         4.0989742660        8.4760664701        1.5009430371
  C         4.6110221856       11.5658666851        1.1406507246
  C         6.7151369256        3.9890407755        4.1660256157
  C         5.5219081498        1.8572704137        2.9077195738
  C         5.7511766056        8.5242227557        2.8911864924
  C         4.8199660347        9.9704739495        1.2202865357
  C         0.1562508206       14.8105873447        4.0245391721
  C         1.2804124724        5.5400738221        2.3471355951
  C         3.0125652207       10.2711053694        4.2665720318
  C         1.8405198537        7.9998869976        2.8629085470
  N         3.6078937588       13.3978012034        2.2960561715
  N         1.9329898020       13.1133568028        2.4973768770
  N         2.3928613620        2.8433488907        2.3928374886
  N         4.0622170555        9.0322842092        4.2271087306
  N         4.7066537004       11.4930867109        2.4769704355
  N         2.6546567227       11.5943834951        3.8716601273
  N         5.3211833317        3.3119281144        1.8508936852
  N         5.9801585063       12.2658141144        3.2653734547
  N         0.0898025560        6.9829877517        1.4694745775
  N         5.2192931380        7.2169631010        3.0969291805
  N         6.6305877045        9.0554307050        4.1607210728
  N        -0.0014993011        1.9528158234        1.8900917907
  N         0.9864780703        4.3636153570        2.7424146078
  N         6.7282031180        5.2543841540        2.9137768077
  N         1.6885345615        9.3572885573        3.1623476109
  N         2.3847245330        6.5638013414        3.9456333822
  C         8.9709108911        1.1031705641        4.0403048373
  C         6.8499309465        3.8535935731        2.2525155173
  C        11.0366890610        8.4864128209        2.1896443657
  C        11.5918468996       11.1649188585        4.4051817851
  C        13.3294906541        4.0498001235        3.8894564447
  C        12.6454528994        2.3764185940        2.9494848834
  C        12.6655061758        8.0956565504        1.9495323704
  C        11.8508398383        9.8360039850        4.2929695439
  C         8.0881134526       13.1274573225        2.7538241264
  C         6.6896884630        5.2674319386        1.6521334466
  C        10.5556713201        9.7867919110        2.1622285914
  C         9.1725432707        8.4084998845        1.9995287005
  N        11.1394645599       13.0038085994        3.5786973703
  N         9.9083132767       11.8928764712        4.9377140950
  N         9.2461237268        2.5292386056        3.3955636487
  N        11.0109671129        8.4272277062        3.5730529472
  N        12.1699854500       10.9411526838        2.4951942100
  N        10.1158150646       11.0462145145        2.0602726389
  N        12.3438983607        2.9593173976        4.1559600287
  N        13.5059335655       13.1584417153        1.5188046546
  N         7.4871647903        6.5951457989        3.8679858572
  N        11.7763289854        7.3129327584        3.9868257673
  N        13.0396167865        9.7350871085        3.2601141131
  N         6.4398133333        2.3246150780        5.8531486785
  N         8.1391541971        5.0753372242        4.3324296598
  N        13.6572037129        5.2876090082        2.6672818529
  N         8.8182172292        9.3021724432        3.6849330606
  N         9.3925554789        8.0091416073        3.5758106752
  C         2.7065142307       14.3037601352        4.3422398254
  C         1.1506055136       16.3184223625        1.6514515789
  C         3.9426021615       20.3174296549        4.0167099929
  C         4.5875827394       23.9730776352        1.4508324972
  C         6.3962722686       15.8417040476        4.2513653875
  C         5.8660060032       13.9042341616        2.8680686336
  C         5.3792983701       19.9113305913        3.4016365418
  C         4.7044165094       22.8959222982        3.0689139857
  C         0.0311457104        1.4863006598        4.3348201179
  C         0.1040889312       17.9002282335        0.6126602958
  C         2.9127755095       22.0246513289        3.7230003681
  C         2.1439172764       19.6402458187        3.0657615490
  N         3.4061415836        1.4162524646        3.3656438441
  N         1.9843088962        0.1603569495        2.3246497956
  N         2.2032854527       15.5881500300        3.5686271978
  N         4.2554917039       21.5780208116        2.9417379036
  N         5.0408286250       24.4660760492        3.1152189334
  N         2.9849240318       23.3417830206        3.8690126586
  N         5.2913285855       15.1995796424        4.3146719583
  N         5.6268591936        1.2575139948        4.2278585892
  N         0.7154598829       18.9457635478        3.5563533279
  N         5.1602474660       18.8208598483        1.9140946367
  N         5.9305946614       21.5682552002        2.9437759047
  N         0.2125558097       14.7510620457        2.6121114696
  N         1.0777751897       17.7279108077        4.4283496672
  N         6.2657196784       17.3997909455        2.4711559253
  N         1.2949119319       21.2990878551        1.5993612192
  N         2.6822714023       19.3222730125        4.7221895050
  C         9.3972922579       13.7562106976        3.0531198424
  C         7.5771925037       15.3837908691        3.2513853385
  C        11.4000427622       19.8337216473        3.8858518199
  C        10.7328203431       24.0753969509        3.2766208491
  C        13.4556160289       16.6357761510        3.4731549767
  C        12.6650271299       14.0297939004        2.2157021114
  C        12.5753853020       19.8520309989        1.8241009293
  C        11.9327117946       22.5387026536        1.6358367382
  C         7.2974369447        1.0584225001        2.4194111411
  C         6.9427438363       18.1954454756        3.8552021347
  C        10.4204559128       21.4580411431        1.6611972985
  C         9.1054198271       19.6745715101        2.9181927920
  N        10.5536623540        0.7892158728        3.0486810520
  N         8.7230605387        0.6359184635        1.4002239561
  N         9.2814901479       15.3158925897        3.8961706299
  N        10.9238291196       20.8703232734        4.8137820931
  N        12.0836392216       24.2346834721        3.4799161705
  N         9.7978401437       24.0577428077        1.7841103151
  N        12.1887054693       15.2975058777        2.0261406344
  N        12.7636175398        0.7130180918        3.6746831041
  N         7.4485060926       19.6437939473        3.1361957530
  N        12.3346571852       18.6927539604        2.1063726374
  N        13.1326941678       21.1538605166        2.2276662038
  N         7.3662185902       14.1871826594        2.3033267761
  N         8.4222861917       17.0504116561        4.0171782937
  N        13.4956942249       17.1163382077        1.7084041116
  N         8.5471282942       21.0168726294        2.3446968776
  N         9.9860498181       18.7124449037        3.4786248015
  C        17.2463817385        1.9740718512        1.3255435081
  C        15.4378716721        3.8448685254        1.4671186892
  C        17.8881207514        8.0210239329        2.5810921155
  C        18.7953476741       12.1144817969        3.4862138663
  C        21.4032895468        3.5941388944        3.4049935229
  C        19.6003248610        2.0230002450        3.5771501824
  C        19.8656058314        7.7399730421        2.0147787326
  C        18.0380327179        9.5338671668        2.9793298595
  C        14.3524340022       14.1665617052        2.6457950158
  C        15.3229258888        4.9917726241        1.9149302237
  C        16.8932029226       10.6664727467        3.9231956834
  C        16.5360067077        7.6582690259        3.4007114487
  N        18.1889841548       13.4892213477        3.0974311590
  N        16.1434998753       12.2541449729        2.5563211307
  N        16.7575443511        3.3882521779        0.8208865502
  N        17.8952736958        8.0535602060        4.0597610756
  N        19.1522230591       10.8538662985        3.9149872346
  N        17.4543789666       11.9789971623        2.4281753943
  N        19.4065962893        2.6386734836        2.4175531969
  N        20.4019807501       12.7447943646        3.3926235596
  N        14.3809725846        6.5439776657        2.5964839182
  N        19.4310162136        6.5051912603        1.6450809753
  N        20.2558808145        9.0946733758        1.9448982794
  N        14.5522755522        3.1281143315        2.1082518354
  N        15.3862655210        5.0228203463        3.2653757224
  N        20.7355992228        5.0354553269        3.9584156034
  N        15.9592371817        9.3298102186        4.0296525902
  N        16.6171900864        6.4264240165        4.5689578705
  C        23.5805802106        1.4840493438        3.8399005269
  C        22.2483771056        3.6985579732        1.9615373299
  C        25.3331693597        7.6806338423        3.6789518778
  C        24.4651872769       11.6714677553        1.6023098379
  C        27.7936482065        4.6172045489        3.9716076010
  C        27.0492588418        1.6157937893        2.3060463604
  C        26.7227796986        7.6567275386        3.2057054748
  C        26.2781823941       10.2933290268        3.7620146695
  C        21.2675947650       13.8983172270        2.9270012742
  C        22.3353027644        5.8162889397        3.5645091282
  C        24.0106526090       10.4078850975        2.1273942716
  C        23.5933294320        7.7139840531        1.5665933840
  N        25.1384503391       13.3465726800        2.8029867425
  N        23.4650837286       13.7201744860        3.7827554725
  N        23.8645206281        3.0355839900        3.7434298581
  N        24.8508170809        8.8619567557        3.4299415306
  N        26.2305153904       11.8094173813        3.6774015796
  N        24.3921142518       11.5555208518        3.2510948367
  N        27.5994471793        3.3129598406        3.6231653386
  N        27.7872423904       12.4455179241        2.4731359761
  N        21.7479848036        7.4271204755        3.2748976693
  N        26.5667090680        6.1446996489        2.6918877215
  N        27.2853130222        8.7974766564        2.8792021902
  N        21.8453138521        1.8134942802        4.1325473179
  N        23.4870947815        4.6765816478        2.4596643627
  N        27.9407821461        5.8160940970        2.8543222682
  N        22.9451788536        9.2232159887        0.6986517995
  N        23.6668858501        7.3463554655        3.9711186282
  C        16.0492372647       13.8488220689        1.8024483597
  C        15.2068001942       16.6424512699        2.0418253479
  C        17.8374367738       20.9072631419        2.4413189381
  C        17.4674743779       23.9759677410        2.4430984926
  C        21.6490589739       15.2018426445        3.0668508379
  C        19.8697974444       13.7690517068        4.1155756572
  C        20.4670407868       20.8503677759        1.2615505276
  C        18.5964090037       22.4420182377        2.0778790486
  C        14.7547806311        2.1521054861        3.4989656149
  C        14.0429674572       18.4075535139        3.1492447107
  C        17.2335503753       22.5900080330        3.3167270619
  C        16.0892996864       20.7128824060        3.2792639778
  N        17.8203717749        0.6168306449        2.6252970523
  N        16.7133665508        1.9445812461        4.2986915919
  N        16.7167364318       15.1659074075        2.3817853021
  N        17.8618808292       20.9505292650        3.9009728209
  N        18.6883182121       23.6040187770        1.5270391751
  N        17.3431352907       23.7981374562        3.9228236146
  N        19.5863872623       15.3715910266        4.2876328270
  N        19.9072297131        0.8356858026        3.0864470511
  N        14.2699000232       19.7421695723        3.2695901238
  N        19.1052688078       20.1816148049        3.7789927642
  N        20.7038239556       22.0785363042        2.1372155604
  N        14.7433484175       15.3034431971        3.4213865356
  N        15.4702336524       17.9085404901        2.9985252124
  N        20.6924561227       16.6873719200        1.6265940906
  N        15.1582416524       22.3127244603        3.3788826733
  N        16.2259615319       19.4762660195        2.1177433387
  C        23.6543653370       14.8128440883        3.0718479799
  C        22.2740061635       16.1763040583        3.7545068907
  C        25.3477977386       20.6857414680        2.4978700283
  C        26.0916798532       23.3587268568        2.0768021288
  C        28.0527339021       16.1617526212        1.6193365694
  C        27.4237097113       14.1368504256        3.8848976167
  C        27.0396153963       20.3822312155        2.7685338942
  C        26.0006598220       22.1692479104        4.4819917086
  C        21.9383198227        1.4168690620        1.3193296941
  C        21.4370300187       17.7022322118        2.6358949060
  C        25.1599804802       22.0778278567        1.5602806453
  C        23.3242893206       20.3417409888        2.9211999000
  N        25.3560848769        1.2949778908        2.6527419048
  N        22.9012402487        0.3835921539        2.3903492623
  N        23.6069818272       15.9222121124        1.6228525726
  N        25.2622875056       20.6776037592        3.9459875653
  N        26.4621165340       23.3148040732        4.5413493550
  N        24.5706848852       23.6470963550        1.2108436315
  N        26.7959135548       15.0763273907        4.2065422582
  N        27.3428444153        0.3969851588        3.1683212279
  N        21.5020409663       19.3125581799        2.0556112638
  N        26.6068362297       19.1528861442        2.8627276551
  N        27.8294765801       21.5959231367        2.8491833289
  N        21.7476488078       14.8303309221        1.3626961225
  N        22.3669573747       17.4862901813        4.2135691717
  N        27.5686101469       17.8700479115        3.8618750771
  N        22.5648441312       21.6760478929        3.3890035695
  N        23.4872612367       19.0130718090        3.3411851011
     224
 i =       50, E =     -2010.0999379152
  C         1.4666820873        1.7606974531        1.5181966146
  C         0.3927343390        3.2580926032        3.1746293977
  C         4.1000328081        8.4242320598        1.4807675462
  C         4.5725576732       11.5626673938        1.1115047974
  C         6.7124888472        3.9995595426        4.1608287211
  C         5.5291053621        1.8390800976        2.8296036716
  C         5.7765783228        8.4905968916        2.9059957001
  C         4.8097059278        9.9051469312        1.1984152929
  C         0.1641263418       14.7977311266        3.9499190175
  C         1.2699345710        5.5598179033        2.3844680256
  C         3.0075505644       10.2644552916        4.3194475979
  C         1.7893658420        8.0500257162        2.8936130575
  N         3.5767272682       13.3667382024        2.2502132547
  N         1.9093624245       13.1029724537        2.5374700094
  N         2.3495040531        2.8425554752        2.4231213401
  N         4.0161713162        8.9948627657        4.2515574389
  N         4.6510911246       11.4586535843        2.3896615738
  N         2.6285951542       11.6068691798        3.8825204519
  N         5.3166103673        3.2944111704        1.8492991519
  N         5.9788854563       12.2572309908        3.2257706226
  N         0.0854663435        6.9763903774        1.4825116171
  N         5.2186390792        7.2225446909        3.0502153030
  N         6.6383048739        9.0488835449        4.1374959284
  N        -0.0049114426        1.9674214388        1.8940078814
  N         0.9853453397        4.3858610180        2.7193097177
  N         6.6884066877        5.2470240832        3.0600501325
  N         1.6454745792        9.4029957816        3.1159790290
  N         2.3306587867        6.5526554068        3.9035876249
  C         8.9714666359        1.0902953244        4.0649437224
  C         6.7889953410        3.8378029481        2.4221195104
  C        11.0347418346        8.4700091936        2.2778024570
  C        11.6171093036       11.1728109519        4.4263674263
  C        13.2984749942        4.0530832941        3.9134243591
  C        12.6686227706        2.3963418993        2.9831315105
  C        12.6737346560        8.1183367952        1.9543412664
  C        11.8608012324        9.8324018395        4.3099333082
  C         8.0855198603       13.1107025173        2.7096174236
  C         6.6559805308        5.2768536261        1.6033190971
  C        10.6171108509        9.8120757397        2.1729191006
  C         9.1922660437        8.4137827446        2.0244598361
  N        11.1338247564       13.0364792750        3.5867400126
  N         9.9138088452       11.9291306191        4.9348254718
  N         9.2357583568        2.5332607452        3.3552920187
  N        11.0499195838        8.4057201192        3.6344309505
  N        12.1787498327       10.9607401275        2.5254309095
  N        10.1402429435       11.0745261196        2.0427951738
  N        12.3690034736        2.9496071693        4.2081601588
  N        13.5297622076       13.2078822200        1.4388505343
  N         7.4902416705        6.5926185673        3.8982374432
  N        11.7543420352        7.3140369074        4.0375467778
  N        13.0517404021        9.7446536238        3.2218740141
  N         6.4620886866        2.2946092071        5.8499908857
  N         8.0810434136        5.1093695401        4.3366501108
  N        13.6668383538        5.2698662148        2.6307689957
  N         8.8616655708        9.3098955974        3.7406372716
  N         9.3852283018        8.0189184132        3.5608972569
  C         2.6705985745       14.2786903184        4.5046274333
  C         1.1974369252       16.3563065760        1.6526109791
  C         3.9218889855       20.3040689915        3.9258156012
  C         4.5906499383       23.9968189348        1.3939481079
  C         6.3641620102       15.8576318085        4.2526077585
  C         5.8492953689       13.8761317033        2.8368863815
  C         5.3564336630       19.9111359099        3.4252230307
  C         4.6699524687       22.8770297886        3.1521489264
  C        -0.0138066050        1.5278729981        4.4654699665
  C         0.1270890010       17.9275444051        0.6169476390
  C         2.8897957446       22.0514056144        3.7128824323
  C         2.1264218816       19.6556933607        3.0529860016
  N         3.4011867908        1.4450115510        3.3491068956
  N         1.9281576669        0.1602009953        2.4331928441
  N         2.2089399301       15.5716942127        3.6121059052
  N         4.2129751814       21.5575866166        2.9552805985
  N         5.0375663013       24.4643702795        3.0719315615
  N         2.9971653061       23.3653272960        3.9083245149
  N         5.2769768770       15.1792564006        4.2940831748
  N         5.6313295680        1.2728854173        4.1626347795
  N         0.6820688460       18.9401596535        3.6124069998
  N         5.1440420340       18.8285435099        1.9667808555
  N         5.9024186698       21.5861426439        2.9508585633
  N         0.2550673602       14.7274315719        2.6404731256
  N         1.1076154112       17.7383802331        4.4067945969
  N         6.2602292310       17.4150352212        2.4356147557
  N         1.2932005879       21.3240640377        1.5361490102
  N         2.6740777048       19.3204984060        4.7616452223
  C         9.4192645063       13.7656782055        3.0253339566
  C         7.5542383889       15.3870038209        3.3315439435
  C        11.4182164399       19.7642361123        3.9416887243
  C        10.7880950810       24.1065562162        3.3292059868
  C        13.4629301237       16.6339824531        3.4751227376
  C        12.6565822499       14.0590219435        2.1352308857
  C        12.5997367622       19.8593894279        1.7459496314
  C        11.9102914235       22.5263999838        1.5864869146
  C         7.3024360385        1.0464480700        2.3686792315
  C         6.9473078939       18.1876562000        3.7400590851
  C        10.4696026106       21.4852721662        1.7008014408
  C         9.1300770781       19.6885498010        2.9304850768
  N        10.5684314302        0.8123745409        3.0530898108
  N         8.7359083014        0.6146341297        1.3258987230
  N         9.2700082816       15.2888755969        3.9283428680
  N        10.9338721705       20.8472360878        4.7740583656
  N        12.0986118309       24.2438853627        3.3205538335
  N         9.8496658503       24.0934488987        1.7732923428
  N        12.2105375033       15.2979163271        1.9771616902
  N        12.7803621658        0.7026925298        3.6262339754
  N         7.4654415624       19.6459275473        3.1665579258
  N        12.3619717913       18.7317475311        2.0701247240
  N        13.1304010589       21.1587441906        2.0827492394
  N         7.3026653659       14.1611190326        2.3011731925
  N         8.4665388447       17.0274083156        4.0252495137
  N        13.4687192221       17.0612224831        1.6600921827
  N         8.5911861110       21.0386460897        2.4011429781
  N         9.9992045110       18.6627666608        3.3800778141
  C        17.2501283229        1.9604091829        1.4142555588
  C        15.4533301014        3.8769062114        1.4560693476
  C        17.8540310583        8.0176300797        2.5780569953
  C        18.8335886810       12.1223530376        3.4516435041
  C        21.4214475044        3.5903450882        3.4723212576
  C        19.5881368620        2.0689284805        3.6077791840
  C        19.8864791172        7.7605634501        2.0573430111
  C        18.0193237827        9.4842211182        3.0180376884
  C        14.3749648898       14.1918983288        2.6471081316
  C        15.3531130030        4.9905665148        1.9479477568
  C        16.8351012731       10.6846802828        3.9490834784
  C        16.5150300877        7.6563762315        3.3978875273
  N        18.1541142756       13.4800636310        3.1318254793
  N        16.1236814591       12.2390315556        2.5056712893
  N        16.7244219286        3.3710001620        0.8524556307
  N        17.8497672406        8.0323813520        4.0270782084
  N        19.1550489229       10.8243895308        3.8131306897
  N        17.4758506241       11.9622710754        2.2446710516
  N        19.4282278566        2.6654089084        2.3583858162
  N        20.3990741728       12.6999792135        3.5225114788
  N        14.3790820104        6.5157097152        2.6024280673
  N        19.4028941626        6.5596091319        1.6814110656
  N        20.2642904682        9.0915991846        1.9556043215
  N        14.5932042277        3.1283787818        2.1312377614
  N        15.3770020294        5.0054720810        3.2801443493
  N        20.7157233500        5.0361602636        3.9152562524
  N        15.9550553974        9.3278417636        4.0604882891
  N        16.5673310951        6.4023565289        4.6117415897
  C        23.5997838973        1.5069317880        3.8055652281
  C        22.2630016183        3.7025527420        1.9515142941
  C        25.3542736904        7.5969884815        3.6608724197
  C        24.4755532505       11.6926897207        1.6463189520
  C        27.7655984406        4.6257011818        3.9617268909
  C        27.0108103992        1.6511279083        2.2345353035
  C        26.7381583703        7.6477986603        3.0417864687
  C        26.3103150679       10.2930178742        3.7401354506
  C        21.2433629662       13.8972040974        2.9510500198
  C        22.3276861163        5.8346711996        3.5485306422
  C        24.0642972799       10.4028859591        2.1241039608
  C        23.6083541168        7.6725169452        1.6739076655
  N        25.1016010806       13.3555097769        2.7808848234
  N        23.4232747159       13.6986721471        3.7387871812
  N        23.9160500782        3.0610214821        3.7834104062
  N        24.8671438341        8.8258839576        3.3466762635
  N        26.2199007254       11.8099332685        3.6725261855
  N        24.4440519318       11.5619850192        3.2995912933
  N        27.6107409099        3.3375441377        3.6822354997
  N        27.7938967470       12.4448749013        2.3844453833
  N        21.7702046064        7.4270243899        3.2732699884
  N        26.6067511842        6.0869891105        2.7426657019
  N        27.3044149801        8.8066625948        2.8540919853
  N        21.8179883755        1.8010973779        4.1602679756
  N        23.5072048901        4.6682772014        2.3944373019
  N        27.8927620679        5.8375262025        2.8475082904
  N        23.0034022060        9.2016935158        0.7757105636
  N        23.6803991538        7.3162232788        4.0690480490
  C        16.0196749366       13.8655927816        1.8098370876
  C        15.2387008433       16.6428337182        2.1615845898
  C        17.8326336132       20.9347121344        2.3817485172
  C        17.4591411194       23.9462667804        2.3980753520
  C        21.6668201157       15.1726422175        3.0276923192
  C        19.8493966145       13.7541469795        4.0950263315
  C        20.4972094441       20.8450716689        1.1559194842
  C        18.6215639387       22.4377114868        2.0949334524
  C        14.7871937090        2.1697912515        3.5111710317
  C        14.0160401299       18.3808940261        3.1844991225
  C        17.2159746177       22.6086043278        3.3409111371
  C        16.0939753897       20.7260472681        3.0792639778
  N        17.8543098512        0.6208185669        2.7168487950
  N        16.7161032413        1.9421572858        4.3244924167
  N        16.7176821765       15.1582190129        2.5058615957
  N        17.8612460638       20.9706769322        3.8882141373
  N        18.6906182736       23.6061820578        1.5033815294
  N        17.3303549034       23.7975715834        3.9474600669
  N        19.5911943714       15.3535295677        4.2583523470
  N        19.9145099319        0.8603611849        3.0593961138
  N        14.2841367558       19.7091079258        3.2240417454
  N        19.0958402746       20.1847056610        3.8576730220
  N        20.7560613791       22.0745691509        2.0733039587
  N        14.7720152524       15.3442369861        3.4527142801
  N        15.4521818566       17.8928178254        3.0507658766
  N        20.7269336629       16.6454020376        1.6727562245
  N        15.1365955371       22.3364482733        3.3474554117
  N        16.2322232710       19.4498145951        2.1828744722
  C        23.6060801944       14.8110200239        3.1370906609
  C        22.2766593234       16.1750081020        3.7692825354
  C        25.3486448132       20.7121720621        2.5479077770
  C        26.0644686622       23.3217087810        2.1267833906
  C        28.0849565839       16.1662599542        1.6326042638
  C        27.4140344237       14.1190403956        3.9359563842
  C        27.0645042241       20.4162460124        2.7099251694
  C        26.0222562254       22.1705760993        4.4843909968
  C        21.9663227469        1.4067722496        1.2856439255
  C        21.4256982371       17.7113879420        2.6113676487
  C        25.1582121899       22.0694028735        1.5660044477
  C        23.3374050046       20.3467306197        2.8805103746
  N        25.3307614124        1.3037564597        2.6698691559
  N        22.9181396243        0.3758255869        2.4204509051
  N        23.6214593351       15.9064827791        1.5652789293
  N        25.2572195473       20.6924025010        3.9805606242
  N        26.4716229282       23.3369613640        4.5394996017
  N        24.5408007585       23.6333345118        1.2620891695
  N        26.8347088332       15.0702475835        4.1935013048
  N        27.3076571887        0.4236070464        3.2387669171
  N        21.5149545888       19.3284802209        1.8946428150
  N        26.5994526063       19.1883213341        2.8503919077
  N        27.8648368046       21.6260714206        2.8194403417
  N        21.7320839213       14.8335060069        1.3172491072
  N        22.3529336996       17.4987506594        4.2195433471
  N        27.6080840907       17.8852385642        3.8532740272
  N        22.5733584243       21.6667577519        3.4024508465
  N        23.5193331406       19.0016383623        3.3921467037
     224
 i =       51, E =     -2010.4790090414
  C         1.5076518115        1.7404700932        1.6045782668
  C         0.4186733114        3.2758118356        3.1377076299
  C         4.1334282629        8.4523111454        1.4350395340
  C         4.5500179949       11.5823953766        1.1002130220
  C         6.6636045665        4.0212327412        4.1290037809
  C         5.5665578206        1.8369719638        2.7385847526
  C         5.7936874748        8.4831084653        2.9261749525
  C         4.8371284502        9.9298555325        1.1943445432
  C         0.2342303370       14.7852149285        3.8656558955
  C         1.2902419107        5.5659683712        2.4276809284
  C         3.0270182855       10.2349364338        4.4110217930
  C         1.7762529898        8.0500200806        2.9068878400
  N         3.5676519102       13.3649351320        2.2083091297
  N         1.9635792866       13.0801315292        2.5588246022
  N         2.3872430849        2.8220630031        2.4813330597
  N         4.0331734489        9.0210175788        4.2762210133
  N         4.6450867097       11.5283571190        2.2578033122
  N         2.6408830555       11.6024706364        3.9080309859
  N         5.2972450046        3.2780301636        1.9543134791
  N         5.9834355548       12.3000803036        3.1719351946
  N         0.0758674193        6.9751311618        1.5139971867
  N         5.2039874921        7.2558008307        2.9889647915
  N         6.6532939134        9.0716775281        4.1126296665
  N         0.0241372843        1.9995621414        1.9067790801
  N         1.0217815314        4.3945585503        2.6700415373
  N         6.6601274145        5.2527327682        3.1102528258
  N         1.6523471200        9.3846079138        3.0892973622
  N         2.3457469875        6.5680578534        3.8304285319
  C         8.8918891542        1.0536934891        4.0922022585
  C         6.7426994605        3.8199188208        2.5887073152
  C        11.0337794539        8.4509246459        2.3700142741
  C        11.6190621019       11.1527002265        4.4208920383
  C        13.2332562385        4.0619547190        3.9098952020
  C        12.6585887573        2.4054810196        2.9952315910
  C        12.6852823687        8.1130360098        1.9338611157
  C        11.8133919993        9.8194707989        4.3545799676
  C         8.0946284829       13.1416306151        2.6838039183
  C         6.6548612085        5.3106782784        1.6051200566
  C        10.6171957226        9.8155888284        2.1708565572
  C         9.2116138290        8.4433668680        2.0429176888
  N        11.1320333724       13.0309335580        3.5782914166
  N         9.8964797200       11.9575404633        4.8716452405
  N         9.2253709126        2.4912866263        3.3272495054
  N        11.0351130686        8.3864598071        3.6678332093
  N        12.1724480950       10.9625045672        2.5611000009
  N        10.1374436544       11.0808969752        2.0190067220
  N        12.3528119406        2.9315225396        4.2583683893
  N        13.5366121186       13.1803860029        1.3869201619
  N         7.4806725981        6.6347506912        3.9327375478
  N        11.7273012804        7.2951645655        4.1310229513
  N        12.9855317927        9.7157241191        3.1739087824
  N         6.4618191022        2.3213644924        5.8244627965
  N         8.0416221083        5.1418328512        4.3513421456
  N        13.7047665210        5.2560986599        2.6085956177
  N         8.8300160735        9.3427312849        3.8062915022
  N         9.3634638155        8.0437251974        3.5944082504
  C         2.6837482723       14.2910134812        4.6523052602
  C         1.2173863348       16.3798128761        1.7021329603
  C         3.9201793054       20.2710796056        3.8339629490
  C         4.6171651707       23.9961474293        1.3721594694
  C         6.3770729567       15.8739122784        4.2210947542
  C         5.8397432274       13.8797547406        2.7815160758
  C         5.3165040827       19.9178738926        3.4663806027
  C         4.6832523786       22.8518849750        3.2299027993
  C        -0.0037158577        1.5728227435        4.5709725360
  C         0.1600042148       17.9390236642        0.6442554455
  C         2.8976356342       22.0485914851        3.7015186649
  C         2.1317158802       19.6493649785        3.0337068794
  N         3.4875004002        1.4330811408        3.3105919378
  N         1.9349467219        0.1471904098        2.5055464463
  N         2.1929186086       15.5744485734        3.6461150619
  N         4.2102919197       21.5231027288        2.9601641565
  N         5.0578777101       24.4609384160        3.0320211022
  N         3.0379417974       23.3705600068        3.9595719474
  N         5.2965854835       15.1931309789        4.2271722197
  N         5.6329025081        1.2886516884        4.0854181066
  N         0.6744743296       18.9321444453        3.6462199373
  N         5.1365063450       18.8102052435        2.0277185514
  N         5.9305331767       21.6102303880        2.9515042804
  N         0.2570479237       14.7145617743        2.6447994854
  N         1.1415656992       17.7245280276        4.3794913570
  N         6.2521252104       17.4218125600        2.3545406965
  N         1.3189691811       21.3121197204        1.4434277571
  N         2.6856993629       19.3103998158        4.7935049569
  C         9.4521493879       13.7686830186        3.0100679865
  C         7.5893417251       15.4291326203        3.4212051343
  C        11.4057455948       19.7593031220        4.0195298107
  C        10.7854121772       24.1037168591        3.4006418953
  C        13.4844997802       16.6282329790        3.4943769256
  C        12.6426756068       14.0544783163        2.0641317232
  C        12.5830368951       19.8431080339        1.6639125239
  C        11.8959361101       22.5402650607        1.5435782341
  C         7.2639955563        1.0964825949        2.2953903091
  C         6.9443861909       18.1868049358        3.6387113060
  C        10.4867808413       21.4806853839        1.7653277516
  C         9.0995628954       19.6936422132        2.9130691382
  N        10.5189264755        0.8228934236        3.0395233444
  N         8.6660632194        0.5859480561        1.2308769517
  N         9.2899447528       15.2578792093        3.9357357965
  N        10.9503967536       20.8676257218        4.8308096463
  N        12.0944753469       24.3020165735        3.1448138746
  N         9.8302035228       24.0838275208        1.7845557719
  N        12.2558615403       15.2675570093        1.8867364906
  N        12.7790408623        0.6988106870        3.5759160219
  N         7.4328397872       19.6450327523        3.2022435623
  N        12.3312529225       18.7548744686        2.0335715700
  N        13.1136165775       21.1397791063        1.9561902086
  N         7.3043443069       14.1933310785        2.3146770228
  N         8.5084002188       17.0363773021        4.0533049746
  N        13.4500835571       17.0158029939        1.6154584859
  N         8.5982524606       21.0438213174        2.4882136064
  N         9.9913336601       18.6615128494        3.2616975116
  C        17.2764289829        1.9549265822        1.4553096241
  C        15.4533115537        3.9109205297        1.4460389353
  C        17.8759673656        8.0278759419        2.5998764143
  C        18.8803686640       12.1816804893        3.3691330178
  C        21.4506057692        3.5695827277        3.5205165984
  C        19.5940336387        2.1089203538        3.6361024516
  C        19.8627198831        7.7484035309        2.1139972089
  C        18.0327873844        9.4725589928        3.0504478131
  C        14.3699080481       14.1766030155        2.6321199588
  C        15.4226092167        5.0261950607        2.0030274992
  C        16.7801784955       10.6886767144        3.9338554039
  C        16.5345777035        7.6541943884        3.3984176627
  N        18.1199174371       13.5175111262        3.1965913445
  N        16.0878249236       12.2108298473        2.4275461571
  N        16.6735964957        3.3619755061        0.8338192743
  N        17.8447664460        8.0299155090        3.9893508244
  N        19.1583978413       10.8401606640        3.6801676927
  N        17.5267494976       11.9324135365        2.0597917337
  N        19.4686373438        2.6665417730        2.3333788558
  N        20.4008902057       12.7310783117        3.6781841498
  N        14.4179805694        6.4986458197        2.6247267705
  N        19.3690666521        6.5269651929        1.7175219309
  N        20.2680300252        9.0551247182        1.9500112918
  N        14.5971523217        3.1210306992        2.1367626285
  N        15.3805358932        5.0089461377        3.3196991064
  N        20.7151027210        5.0191985420        3.8269755319
  N        15.9530621934        9.3171516146        4.0888437664
  N        16.5705276814        6.4078876944        4.6603466793
  C        23.6111195474        1.5443663801        3.7871931442
  C        22.2625631743        3.7312987885        1.9496616095
  C        25.3241078649        7.5942326897        3.6571124961
  C        24.4614000864       11.6575027987        1.7158899962
  C        27.7315772711        4.5979673621        3.9500233961
  C        27.0433330847        1.6469931496        2.1693502392
  C        26.7411335409        7.6641495139        2.8844095188
  C        26.3166639126       10.3087786940        3.6909836680
  C        21.2508580330       13.9271895005        2.9571626153
  C        22.3329308530        5.8329220720        3.5434084118
  C        24.0603288886       10.4133062823        2.1186050503
  C        23.5523302512        7.6803832206        1.7973620674
  N        25.0710625289       13.3196667726        2.7322211161
  N        23.3957247624       13.6579638691        3.7295512404
  N        23.9480234216        3.0887991973        3.7925531467
  N        24.8450147904        8.8608566197        3.2767771637
  N        26.2075339588       11.8057219981        3.6853538169
  N        24.4259943366       11.5818924397        3.3326989526
  N        27.6180478797        3.3206241307        3.7244916657
  N        27.8618584866       12.4043147129        2.3347405604
  N        21.7425248227        7.3964657887        3.2541116313
  N        26.6037320655        6.1107699151        2.7773126842
  N        27.2886163131        8.8359175633        2.8301261944
  N        21.7980522693        1.7894786221        4.1898522402
  N        23.5248860985        4.6732312622        2.2931561480
  N        27.8835718400        5.8170525331        2.8398389708
  N        22.9748083564        9.2313459884        0.7993164621
  N        23.6311842836        7.3712222347        4.1915144880
  C        15.9680096732       13.8843388377        1.8256213095
  C        15.2723707728       16.6194870866        2.2870203830
  C        17.8406465594       20.9223452500        2.3790412322
  C        17.4408699237       23.9288582742        2.3691842710
  C        21.6655213856       15.1632008575        2.9991460569
  C        19.8196986825       13.7880189831        4.1446568114
  C        20.5265718854       20.8322697785        1.1010105471
  C        18.6239893072       22.4420143541        2.1048990646
  C        14.8230374008        2.1820529191        3.5184979116
  C        13.9893403566       18.3603882565        3.2526082195
  C        17.2463664345       22.6021895900        3.3610891351
  C        16.1072164004       20.7349749905        2.8792639778
  N        17.8953576853        0.6286190579        2.8116717526
  N        16.7262453211        1.9506197145        4.3490723365
  N        16.7302320775       15.1405007456        2.6474088904
  N        17.8728885662       20.9408718636        3.8687388091
  N        18.6837242380       23.6208090439        1.4877315137
  N        17.3483654931       23.7760551932        3.9805430185
  N        19.5634448822       15.3777258548        4.2077951217
  N        19.9381733810        0.8715592637        3.0109665643
  N        14.2776336835       19.6776179285        3.1831761524
  N        19.0993637396       20.1698296023        3.9301100660
  N        20.7606141093       22.0545076299        2.0085416966
  N        14.7861038787       15.3472173134        3.4603223370
  N        15.4047556862       17.8620567400        3.1100959120
  N        20.7853342684       16.6360351159        1.7646900379
  N        15.1701163478       22.3583225735        3.3039079218
  N        16.2483803864       19.4014028830        2.2726345149
  C        23.5769304958       14.8017866089        3.1854151275
  C        22.2756637949       16.1922537686        3.7646242281
  C        25.3096408566       20.6733537723        2.6055550340
  C        26.0233181720       23.2955161137        2.1876267458
  C        28.0309305529       16.1653965718        1.6087999605
  C        27.4407150810       14.0354957494        3.9910554680
  C        27.0838790218       20.4266022335        2.6396227763
  C        26.0025535470       22.1199945027        4.4920719475
  C        22.0146298285        1.3936920035        1.2949913581
  C        21.4341336597       17.7424603834        2.5770923222
  C        25.1409999228       22.0564586919        1.5986942226
  C        23.3406127459       20.3884803605        2.8467321595
  N        25.3208107681        1.3322642322        2.7122904762
  N        22.9431024033        0.3562999756        2.4456880254
  N        23.6327773569       15.8880313313        1.4791451082
  N        25.2259853027       20.6481595077        4.0127058790
  N        26.4455323256       23.3133382708        4.5421044192
  N        24.4943476570       23.6131823232        1.3337981491
  N        26.8035675745       15.0035410078        4.2103333500
  N        27.3630338936        0.3964240076        3.3772011968
  N        21.5539336202       19.3502867885        1.7209764930
  N        26.5827889326       19.1852579164        2.8477931396
  N        27.8658215263       21.6297475885        2.8004907115
  N        21.7033281659       14.8736842070        1.2540751211
  N        22.3432756614       17.5329159010        4.2104044329
  N        27.6111079941       17.9052420345        3.8515898894
  N        22.5382284514       21.6758329920        3.4059890279
  N        23.4967490716       18.9566781566        3.4326624320
     224
 i =       52, E =     -2010.4952775190
  C         1.4749411996        1.7901988652        1.6749206644
  C         0.3832963945        3.2897768426        3.0850852062
  C         4.1604641265        8.4741530791        1.3508851424
  C         4.5486759156       11.5830527220        1.0394710445
  C         6.6154086326        3.9660204963        4.0854600362
  C         5.5524686623        1.8116769744        2.6316512068
  C         5.7804767589        8.4288668042        2.9525097977
  C         4.8270318782        9.9210119865        1.2101509180
  C         0.2485018984       14.8158532590        3.8043999529
  C         1.3146260070        5.5968215134        2.4691234331
  C         3.0201246324       10.2058323377        4.5408485781
  C         1.8057038844        8.0414491152        2.9002978605
  N         3.5330184985       13.3670428038        2.1739023965
  N         1.9776086877       13.1278129015        2.5531331302
  N         2.3876025524        2.8624771226        2.5595256928
  N         4.0178601488        9.0288152355        4.2979777281
  N         4.6545605445       11.5713879525        2.1446525490
  N         2.6596450782       11.6087445664        3.9427598613
  N         5.2671455636        3.2411789521        2.1537501898
  N         5.9192444770       12.2797790800        3.1235790387
  N         0.0885817750        7.0070180302        1.5759673184
  N         5.1493992995        7.2386315353        2.9176699042
  N         6.6280471078        9.0453600633        4.0918288345
  N         0.0088619691        2.0071135978        1.9212648225
  N         1.0258247614        4.3941256099        2.5958776153
  N         6.7237834757        5.1892929453        3.0016428746
  N         1.6482833819        9.3478079024        3.0821726163
  N         2.3699338801        6.5540293068        3.7254696197
  C         8.9244592964        1.0900988757        4.1060841570
  C         6.7243426378        3.7443651957        2.7280499313
  C        11.0764274967        8.4721540925        2.4345131915
  C        11.5845173737       11.1243939193        4.3846322199
  C        13.2028440167        4.0968578933        3.8854777544
  C        12.6746492270        2.4361076404        2.9811908471
  C        12.7467108609        8.1631632897        1.8883613914
  C        11.8154185476        9.8207385676        4.4195720889
  C         8.0693589288       13.0936370462        2.6682253312
  C         6.7599809123        5.2963373795        1.7192531624
  C        10.6198424004        9.7961734630        2.1560511038
  C         9.2568161390        8.4029418638        2.0450053907
  N        11.1452243829       13.0212541081        3.5533507034
  N         9.8715963027       11.9241075296        4.7933685688
  N         9.3163838503        2.5064123873        3.3028816178
  N        11.0588930813        8.4138046369        3.6851963264
  N        12.1443805694       10.9667817057        2.6054553562
  N        10.0882538661       11.0773246127        2.0176489978
  N        12.3742712021        2.9340819970        4.2936790246
  N        13.5403264445       13.1534614306        1.3660951104
  N         7.4554039178        6.6523326330        3.9863632807
  N        11.7542111073        7.3438515217        4.2827713111
  N        12.9956425093        9.7356576312        3.1031233899
  N         6.4695083668        2.2882906564        5.7409942984
  N         8.0997844547        5.0962805525        4.3809049909
  N        13.6803220820        5.2593184669        2.6108298997
  N         8.8461058535        9.3023875876        3.8655032661
  N         9.4002077780        8.0617340054        3.6887022226
  C         2.6884461646       14.3275520099        4.7500560314
  C         1.2576283711       16.4098276116        1.8007249663
  C         3.8921583393       20.2739909303        3.7442950757
  C         4.6101023869       24.0114757532        1.3983602418
  C         6.4068367580       15.8318791636        4.1699115588
  C         5.7961680295       13.8726784413        2.6994734961
  C         5.2948259788       19.9231359401        3.5196565412
  C         4.6883885965       22.8463905336        3.3002935003
  C        -0.0624645056        1.5818139833        4.6003499443
  C         0.1711904309       17.9461102546        0.6969947155
  C         2.8608879327       22.0511231824        3.6927767513
  C         2.1253637770       19.6325973400        3.0151814386
  N         3.4735690939        1.4427831806        3.2521831895
  N         1.8965197482        0.1427928796        2.5327670890
  N         2.1990229905       15.5836500280        3.6729462979
  N         4.1819733026       21.5347402754        2.9588905306
  N         5.0488565237       24.4799108812        2.9972267695
  N         3.0463806534       23.3896252635        4.0004530373
  N         5.2992744877       15.2024144200        4.1311786561
  N         5.5983504982        1.2951779545        4.0087689412
  N         0.6857968887       18.9255706997        3.6526735651
  N         5.1148504878       18.8439340354        2.0760479668
  N         5.9378562320       21.6333203936        2.9445524124
  N         0.2608220170       14.7417984918        2.5822667257
  N         1.1518750373       17.7102901289        4.3517664949
  N         6.2117492886       17.3768120206        2.2387294075
  N         1.3064354644       21.2711849309        1.3383950407
  N         2.6803713507       19.3111351366        4.8103607887
  C         9.4809654173       13.7943913749        2.9997547705
  C         7.6092221393       15.4652050129        3.5121668831
  C        11.4768818531       19.7523110437        4.1118706237
  C        10.7959815539       24.0463068579        3.4864474464
  C        13.4916562931       16.6830990629        3.5168918397
  C        12.6293993521       14.0746317345        2.0105479382
  C        12.5973959537       19.8389576675        1.5923809525
  C        11.8689682500       22.4719101203        1.5103610156
  C         7.2438106611        1.0905921234        2.1884290242
  C         6.8777262063       18.1957632502        3.5881191176
  C        10.4770059803       21.4645760259        1.8473388966
  C         9.1071682113       19.7027424195        2.8620671095
  N        10.5349501967        0.7994111910        3.0119896660
  N         8.7156346725        0.6234963800        1.1500944492
  N         9.3175402590       15.2652708161        3.8932128046
  N        10.9413814109       20.8617111323        4.9598043018
  N        12.0754119673       24.2740653458        2.9581465445
  N         9.7930455800       24.0590966912        1.8362670898
  N        12.2956639566       15.2691697905        1.7524678574
  N        12.7469748637        0.6559523604        3.5211564784
  N         7.4251104420       19.6574071410        3.2441298556
  N        12.3765570811       18.7044944288        2.0114256413
  N        13.1294799222       21.1185329366        1.8592446737
  N         7.3305122737       14.1734942414        2.3407405587
  N         8.4559287952       17.0342436652        4.1038366270
  N        13.4565480143       17.0546309562        1.5883942296
  N         8.5692886425       21.0528508184        2.5993042774
  N        10.0554817041       18.7021168649        3.1602233976
  C        17.2645095586        1.9363937677        1.4479936605
  C        15.4593822085        3.9195541371        1.4429403016
  C        17.9395959207        8.0237276362        2.6370089734
  C        18.8699067162       12.2193397459        3.2394376421
  C        21.4520781741        3.5576198071        3.5416705407
  C        19.5643401126        2.1457506583        3.6511753325
  C        19.8883237343        7.7658030324        2.1767259055
  C        18.0884513831        9.4561348050        3.0735385692
  C        14.3656804738       14.1725273245        2.5996613175
  C        15.4602664631        5.0586486252        2.0636505712
  C        16.7449837515       10.6952126361        3.8686116890
  C        16.5579219210        7.6468059078        3.4117369578
  N        18.0951775678       13.5292738236        3.2910707047
  N        16.0707270024       12.2170495769        2.3306447420
  N        16.6304925717        3.3362373298        0.7740574661
  N        17.8771955478        8.0251104110        3.9829057623
  N        19.1205673825       10.8469056395        3.5292259072
  N        17.4853504833       11.9172953374        1.8894073285
  N        19.4762843950        2.6455168396        2.3667161163
  N        20.4273209440       12.7546880372        3.8214053078
  N        14.4703937168        6.4652261988        2.6661490834
  N        19.4024175809        6.5017071740        1.7514735834
  N        20.3337801432        9.0477572933        1.9395347936
  N        14.5898449145        3.0840409990        2.1163560291
  N        15.3406956913        5.0051577831        3.3889571709
  N        20.7391564854        5.0232471275        3.6867158155
  N        15.9751155072        9.3001141499        4.1025246349
  N        16.5900591715        6.4249102764        4.6742855336
  C        23.6057013312        1.5625521030        3.7878107760
  C        22.2711942272        3.7562931275        1.9555038875
  C        25.3288341920        7.6014529767        3.6758115053
  C        24.4175788278       11.6078665784        1.8107728564
  C        27.6753558549        4.5636651967        3.9445876602
  C        27.0655128341        1.6915797832        2.1224193445
  C        26.7330142802        7.6499841695        2.7625946993
  C        26.3075423676       10.3249488384        3.6113363806
  C        21.3228066332       13.8975706645        2.9407077310
  C        22.3697767639        5.8284440826        3.5418146124
  C        24.0865869398       10.4095260902        2.1060577484
  C        23.6071309788        7.6371796608        1.9281610117
  N        25.0948590181       13.2993486149        2.6585946173
  N        23.4705230639       13.5963397205        3.7586821371
  N        23.9812641559        3.0776560350        3.7709374659
  N        24.8463378013        8.8904038620        3.2315493100
  N        26.1704753239       11.7862665712        3.7122808027
  N        24.3569047404       11.5953477591        3.3601711419
  N        27.5743260728        3.3501508565        3.7374871444
  N        27.8678880150       12.4078544870        2.2945336481
  N        21.7631902495        7.3719191366        3.2310894184
  N        26.6053065771        6.1006600188        2.7919404019
  N        27.2229453925        8.8237374230        2.8137348286
  N        21.7752023791        1.8230018333        4.2294797522
  N        23.5373118132        4.6594546234        2.1774293865
  N        27.9169782755        5.7741191857        2.8359022115
  N        23.0151682441        9.1965737509        0.7904548623
  N        23.6648177129        7.3477755783        4.3099195265
  C        15.9511053579       13.9062144945        1.8449935594
  C        15.2800688620       16.6246231839        2.4160706031
  C        17.8561355214       20.9608237830        2.4300029094
  C        17.3775747397       23.9144498442        2.3708671657
  C        21.6763104959       15.1385619213        2.9752939792
  C        19.8043617411       13.8022696009        4.2773031777
  C        20.5621563155       20.8643011626        1.1248270472
  C        18.5760533629       22.4722191492        2.0926644639
  C        14.8276270633        2.1621016013        3.5217020968
  C        13.9970745495       18.3945291214        3.3480888772
  C        17.2207003408       22.5870451529        3.3659844717
  C        16.1384714408       20.7670133494        2.6792639778
  N        17.8813658298        0.6231605728        2.8860675779
  N        16.6935168477        1.9452158836        4.3761369405
  N        16.7013661807       15.1257948173        2.7921802547
  N        17.8354528666       20.9453439374        3.8503242561
  N        18.6429486301       23.6585012328        1.4925319816
  N        17.3453228194       23.7546805750        4.0015171432
  N        19.5596719238       15.3771185032        4.1563145278
  N        19.9402411602        0.8917722981        2.9429014285
  N        14.2955301392       19.6850762359        3.1290370501
  N        19.1012759665       20.2245333286        3.9660664860
  N        20.7169227487       22.0739466944        1.9676204289
  N        14.7569107748       15.3610631998        3.4333212175
  N        15.3608898134       17.8724791319        3.1763936306
  N        20.7673239894       16.6377668055        1.8781390521
  N        15.1497890854       22.3871204652        3.2523140567
  N        16.2987387188       19.4029845572        2.3511779387
  C        23.6183545260       14.8332628183        3.2225828136
  C        22.2447382103       16.1911604597        3.7326502650
  C        25.2876658247       20.6573806281        2.6639407379
  C        26.0332099757       23.3013645984        2.2584534396
  C        27.9785789263       16.2148585420        1.5456141026
  C        27.4608513175       14.0552441887        4.0489351999
  C        27.0964781646       20.3988312492        2.5551629766
  C        26.0312364581       22.0912270194        4.4973948267
  C        22.0436933808        1.4183879532        1.3640665924
  C        21.3864874541       17.7513606013        2.5424955906
  C        25.1734825859       22.0703439208        1.6590753815
  C        23.3455882374       20.4366750596        2.8178740930
  N        25.3229622803        1.3759477170        2.7730114337
  N        22.9312323383        0.3564055671        2.4674595823
  N        23.6531117400       15.9128380240        1.3886198424
  N        25.2644180836       20.6343766254        4.0484154439
  N        26.4742008591       23.3097557283        4.5595434794
  N        24.4888388812       23.6228008139        1.4470482315
  N        26.7579826771       15.0360769657        4.2615945973
  N        27.3585984335        0.3320086637        3.5607076884
  N        21.5983406496       19.3466695996        1.5604054672
  N        26.5581956815       19.1527941396        2.8617696153
  N        27.8590135632       21.5828711839        2.8102945013
  N        21.6787399807       14.8559120553        1.2093135390
  N        22.2654859287       17.5489964279        4.1718535794
  N        27.5490168408       17.9665794794        3.8655486136
  N        22.5495087190       21.6804332114        3.3966120960
  N        23.4860873545       18.9450455292        3.4670624222
     224
 i =       53, E =     -2010.3894959277
  C         1.4574982033        1.7783750091        1.7027322652
  C         0.3904637154        3.2546949926        3.0397023097
  C         4.2131442318        8.4244607025        1.2554290782
  C         4.6184278824       11.5665418234        0.9045291962
  C         6.6005710549        3.9918222986        4.0690202508
  C         5.5943956236        1.8015633306        2.5352318613
  C         5.7678928494        8.4444201867        2.9738810369
  C         4.7932599989        9.8727393015        1.2505370699
  C         0.2589703227       14.7701446563        3.7813100008
  C         1.3446902030        5.6048176673        2.4967240194
  C         3.0449694598       10.1760063876        4.6613188550
  C         1.8531806827        8.0554455578        2.8771732213
  N         3.5591996344       13.3704413650        2.1612681668
  N         1.9940919677       13.0926943721        2.5415611776
  N         2.4122126264        2.8321343468        2.6413108468
  N         4.0111754838        8.9603810340        4.3137240183
  N         4.7049412117       11.5515667013        2.1173630231
  N         2.7419221422       11.6155548146        3.9760888710
  N         5.3219798605        3.2300045433        2.3537501898
  N         5.9349211425       12.2796431122        3.0888334198
  N         0.1229393368        7.0199298618        1.6457794373
  N         5.1616379008        7.1869772797        2.8605712189
  N         6.6366928089        9.0772835376        4.0698765192
  N         0.0145031204        2.0044515594        1.9430499492
  N         1.0084944520        4.3440279967        2.5243180900
  N         6.6984292333        5.2209693742        2.8219918683
  N         1.6559268834        9.3434860007        3.0891740924
  N         2.3817164943        6.5260876455        3.6139870338
  C         8.8893254086        1.1347496467        4.1171895900
  C         6.6561855112        3.7778415234        2.7833871628
  C        11.0632830378        8.4703678446        2.4446321416
  C        11.6009905261       11.1033060370        4.3312707956
  C        13.1971069011        4.1406866092        3.8502283557
  C        12.6853037103        2.4809286394        2.9501881893
  C        12.7634967291        8.1852885127        1.8357248811
  C        11.8377045049        9.7873125922        4.4795507903
  C         8.0891234040       13.0955102416        2.6726338100
  C         6.7848511315        5.3385990966        1.8640412205
  C        10.6242210728        9.7771108794        2.1360598684
  C         9.2709295012        8.3759606837        2.0411336741
  N        11.1751250976       13.0123348664        3.5077755469
  N         9.8652787276       11.8786729671        4.7401384059
  N         9.2652956831        2.5246998978        3.2837194080
  N        11.0812636511        8.4326240125        3.6994541780
  N        12.1452121607       10.9262544619        2.6513327584
  N        10.0914331642       11.0766990970        2.0272897811
  N        12.3947138463        2.9559755899        4.2859210568
  N        13.5703097332       13.1111336972        1.3954362921
  N         7.4066785497        6.7099218122        4.0249812573
  N        11.7427076828        7.3853256272        4.4623088482
  N        13.0278815505        9.7220106830        3.0345285474
  N         6.4642791653        2.2922727877        5.6517967871
  N         8.0914373780        5.1344562754        4.3977931589
  N        13.6186252222        5.2755650666        2.6301106457
  N         8.8619383194        9.2798240475        3.8819318177
  N         9.3716141275        8.0328234153        3.8035970274
  C         2.7020932998       14.2935135658        4.7479681251
  C         1.3343104904       16.4331118144        1.9111077149
  C         3.8720070872       20.2466118600        3.6860668963
  C         4.6336805264       24.0265326193        1.4556659583
  C         6.3662873915       15.8428012209        4.1124560104
  C         5.8089143314       13.8499552918        2.6109610898
  C         5.2874410572       19.8885195931        3.5747967451
  C         4.7178185458       22.8538969043        3.3510154256
  C        -0.1005510905        1.5687014845        4.5676044567
  C         0.1667808088       17.9419944350        0.7510717401
  C         2.8835018160       22.0285334218        3.6822365053
  C         2.1121298377       19.6308388051        3.0010929032
  N         3.5000291424        1.4629083953        3.2067468371
  N         1.8692904427        0.0808759871        2.5209595103
  N         2.2225495768       15.5244646272        3.6784186404
  N         4.2080908007       21.5278416352        2.9507315560
  N         5.0779573889       24.5053912677        2.9792546940
  N         3.0946536697       23.3847603200        4.0183822368
  N         5.2576855273       15.1936308354        4.0555351734
  N         5.5924995522        1.2707963570        3.9662509316
  N         0.7016251847       18.9279001689        3.6319947882
  N         5.1060189151       18.8296016210        2.0999803578
  N         5.9319842917       21.6142712983        2.9298835760
  N         0.3465906493       14.6907751700        2.4885251361
  N         1.1471413236       17.7022472059        4.3255491209
  N         6.1920995067       17.3935280224        2.1231536599
  N         1.3230640102       21.2490852691        1.2889406234
  N         2.6457355463       19.3010141164        4.7889188941
  C         9.5101077611       13.8327537774        2.9938063799
  C         7.5832044511       15.4889520021        3.5786581335
  C        11.4298930448       19.7754600320        4.2000051234
  C        10.8564172103       24.0184113039        3.5667571328
  C        13.4706481810       16.7262418763        3.5280644275
  C        12.6389596241       14.0640500823        1.9918257953
  C        12.5284046402       19.8509471997        1.5508067577
  C        11.8093921940       22.3953308940        1.4901431017
  C         7.2234971941        1.1085766131        2.0782143260
  C         6.8488490681       18.1982779710        3.5916641254
  C        10.4233416270       21.4810473656        1.9204947578
  C         9.1203703320       19.6869369534        2.7922615018
  N        10.5292175057        0.8194630538        2.9682349824
  N         8.7288106802        0.6257830688        1.1433957767
  N         9.3086850322       15.2968158931        3.8051254418
  N        10.8755071730       20.8651403152        5.0741519713
  N        12.0839222681       24.2424607129        2.8081397058
  N         9.8021967991       24.0729465298        1.9029778744
  N        12.3025363178       15.2455330744        1.6141388548
  N        12.7329143612        0.6843387016        3.4740221273
  N         7.4381506293       19.6489422163        3.2705616039
  N        12.3166991187       18.6884589718        2.0100042717
  N        13.1157382252       21.1041451206        1.8137241932
  N         7.2980733339       14.2045347944        2.3798761423
  N         8.4107840347       17.0196047053        4.1488204942
  N        13.5022861831       17.1058137314        1.5884998347
  N         8.5207549538       21.0446541409        2.6950790672
  N        10.0683178431       18.6469013995        3.1230567379
  C        17.2789811554        1.9285308152        1.4127432978
  C        15.5122329547        3.9338932606        1.4481190067
  C        17.9383364502        8.0153948251        2.6701982798
  C        18.8649684915       12.2422774499        3.1027712226
  C        21.4410239120        3.5426349629        3.5321128146
  C        19.5219931726        2.1747774685        3.6648453435
  C        19.8619257531        7.8549578603        2.2241722957
  C        18.1198050435        9.4649269887        3.0808676905
  C        14.3808978272       14.1659140989        2.5554310169
  C        15.4683346661        5.0795887520        2.0997035189
  C        16.7328950363       10.7118982389        3.7745999172
  C        16.5452211433        7.6560021206        3.4428549189
  N        18.0812462322       13.5284768002        3.3888062344
  N        16.0792127397       12.2254604973        2.2587656343
  N        16.6516399136        3.3248174032        0.7059345985
  N        17.9065159980        8.0194092400        4.0078877866
  N        19.1149837730       10.8700856531        3.4052353436
  N        17.4395308074       11.9188728083        1.7842323298
  N        19.4626284424        2.6090781682        2.4334618381
  N        20.4496045162       12.6859490442        3.9055028918
  N        14.4932175192        6.4352620144        2.7194372269
  N        19.4096540084        6.5400673543        1.7820052497
  N        20.3740555770        9.1129082306        1.9420849397
  N        14.6020070389        3.0872019749        2.0839080249
  N        15.3009027985        5.0272095243        3.4669806999
  N        20.7722130767        5.0266555256        3.5525335704
  N        16.0005677616        9.3026962675        4.1050054076
  N        16.5510758310        6.4245978609        4.6346415004
  C        23.5709294229        1.5601290704        3.8106005444
  C        22.2595143093        3.7944951766        1.9634801444
  C        25.3347761656        7.5965707906        3.7000083502
  C        24.3812981867       11.5742498408        1.9011191260
  C        27.6749006238        4.5818521765        3.9505434694
  C        27.0483302307        1.7563082101        2.1045523471
  C        26.7574498363        7.6459753047        2.7132133419
  C        26.3098018754       10.3101218374        3.5226749558
  C        21.3191271916       13.9040095520        2.9113879830
  C        22.3930435443        5.8634611439        3.5418524467
  C        24.0915121852       10.3809713032        2.0845178427
  C        23.6358145730        7.6286470380        2.0554104210
  N        25.1171006541       13.3067333861        2.5885457158
  N        23.4933010478       13.6490228723        3.7943351793
  N        23.9730810330        3.0408906706        3.7338152995
  N        24.8477048242        8.8918810783        3.2184848889
  N        26.1334782808       11.7432665212        3.7474059091
  N        24.3038451569       11.5902980902        3.3864364957
  N        27.5901502273        3.4106212805        3.7112734020
  N        27.8297430253       12.4095687482        2.2573996117
  N        21.7270485148        7.4141907967        3.2199354951
  N        26.6338550783        6.1063145739        2.7819473366
  N        27.2171493768        8.8200695974        2.8263170649
  N        21.7566088984        1.8639799451        4.2728490878
  N        23.5117901544        4.6661127878        2.0884905153
  N        27.9462319653        5.7803018122        2.8475475141
  N        22.9940962984        9.1876702891        0.7638991430
  N        23.6635082364        7.3396615492        4.3663403837
  C        15.9602836858       13.9208361156        1.8715374977
  C        15.2782190473       16.6209245157        2.5163952516
  C        17.8091269403       20.9726457698        2.5097889965
  C        17.4269688002       23.8844978569        2.4049563310
  C        21.7215067192       15.1262301546        2.9504400331
  C        19.8246699732       13.7666698307        4.4361050177
  C        20.5636062975       20.9249026431        1.1983268792
  C        18.5203931440       22.4410684916        2.0685766284
  C        14.8643180372        2.1819937403        3.5183105926
  C        14.0522757867       18.4285758100        3.4426894308
  C        17.1793203317       22.5740204653        3.3544773786
  C        16.1231073683       20.7640542214        2.5247572178
  N        17.8580858725        0.5934392282        2.9226661239
  N        16.6856085959        1.9606888691        4.3850250999
  N        16.6748637136       15.1146789041        2.9031644771
  N        17.7637868786       20.9303649811        3.8400898109
  N        18.7018725111       23.6260476071        1.5125271422
  N        17.4364584210       23.7558062003        4.0019357622
  N        19.6282727867       15.3313038869        4.1408507771
  N        19.9000279709        0.8708158738        2.8850957150
  N        14.2330210484       19.7039067747        3.0783751421
  N        19.0795033490       20.3153269369        3.9570938355
  N        20.6963983841       22.1102417221        1.9668368870
  N        14.6997150283       15.3573628673        3.3874344125
  N        15.3712422697       17.8819939121        3.2416145631
  N        20.7681527828       16.6652484683        1.9772807461
  N        15.1313834967       22.3765266822        3.1809797576
  N        16.2910119355       19.3684462663        2.3898334972
  C        23.6512242571       14.8879372565        3.2381816326
  C        22.2497398118       16.2088011639        3.6906909712
  C        25.2788817702       20.6724150888        2.7042269969
  C        26.0209656633       23.2930556133        2.3251047854
  C        28.0253341207       16.1675651350        1.4923611927
  C        27.4631222877       14.1058822847        4.0947653787
  C        27.1157376349       20.4037885992        2.4748266251
  C        26.0219832702       22.0840137826        4.5059675172
  C        22.0208554034        1.4462157605        1.4397575780
  C        21.3967381562       17.7362099540        2.5104844282
  C        25.1558894189       22.0811045986        1.7266972968
  C        23.3323867202       20.4467701711        2.7982737645
  N        25.3029432821        1.3788912983        2.8174878622
  N        22.8751572968        0.3739996898        2.4851146670
  N        23.6877693447       15.9488090098        1.3420124325
  N        25.2729715884       20.6535638030        4.0786877643
  N        26.4812393114       23.3087040167        4.5646731081
  N        24.4472507461       23.6255733601        1.5399550375
  N        26.7656623198       15.0859074860        4.3219214617
  N        27.3292560362        0.3308840730        3.7240187625
  N        21.6026539509       19.3112576073        1.4482265423
  N        26.5576720980       19.1618385743        2.8866602678
  N        27.8237442802       21.5683403268        2.8224955715
  N        21.7047663832       14.8622425067        1.2210189504
  N        22.2690196777       17.5757979555        4.1400882093
  N        27.5291725227       17.9088726957        3.8789112200
  N        22.5299662791       21.6439493841        3.3855428653
  N        23.4892597032       18.9609915481        3.4838733530
