      14
 i =        0, E =       -10.5071309716
C          0.08264        1.07231        2.21147
C          0.68453        1.52676        4.69495
C          2.18931        1.96511        6.69587
N          1.88574        1.77281        5.28497
N          2.88240        1.74848        4.37073
N          2.33681        1.50117        3.20562
C          0.98053        1.35688        3.35205
H         -0.23852        1.48611        5.25945
H          3.23838        2.13910        6.81449
H          1.90876        1.08978        7.24358
H          1.64387        2.80778        7.06643
H          0.65868        1.00469        1.31231
H         -0.63478        1.86052        2.11702
H         -0.42548        0.14586        2.38006
      14
 i =        1, E =       -10.5071309716
  C        -0.1199298758        1.0339445118        2.1231321483
  C        -0.2539679465        1.4268626377        4.8110214726
  C         2.1956962340        2.0407602264        7.3297705801
  N         2.2941346971        1.8589161480        5.3889543760
  N         3.6054152771        1.8234088972        4.2371768929
  N         3.1797823289        1.5754152741        3.0152030036
  C         0.1429216249        1.1845816164        2.9099502497
  H        -0.2385734648        1.4861256395        5.2596898507
  H         3.2404503295        2.1393797931        6.8144680210
  H         1.9081190818        1.0879500767        7.2449898739
  H         1.6426095645        2.8095840330        7.0674983403
  H         0.6594969071        1.0045022244        1.3106180984
  H        -0.6364636456        1.8617406434        2.1165144437
  H        -0.4268211122        0.1441882784        2.3800126487
      14
 i =        2, E =       -16.1910637450
  C        -0.3029631037        0.9440966992        1.6742043126
  C        -0.5887792214        1.3475281320        4.5222095650
  C         2.1945099863        2.0900130201        7.8091551847
  N         2.4999191851        1.8647096180        5.1086592776
  N         3.7718978621        1.8370281958        4.1840144048
  N         3.3921810749        1.5979592348        2.9911242375
  C         0.0895848677        1.2246378957        3.2255278152
  H        -0.2268459952        1.5256378086        5.5584364375
  H         3.2391685471        2.1395393993        6.8171325575
  H         1.9044778392        1.0819578228        7.2444267491
  H         1.6363850400        2.8153361953        7.0653998292
  H         0.6587982664        1.0043322752        1.3105004230
  H        -0.6438886060        1.8721582351        2.1157307575
  H        -0.4315757425        0.1324254679        2.3824784487
      14
 i =        3, E =       -16.2507393402
  C        -0.3113762126        0.9443537905        1.6848931503
  C        -0.5557858692        1.3439022120        4.4719538762
  C         2.2000915072        2.0846018218        7.7602410234
  N         2.5324696407        1.8672441737        5.1097502263
  N         3.7188632833        1.8257198049        4.1500085459
  N         3.4160867203        1.6088781030        3.0402158648
  C         0.0609660610        1.2296773746        3.2814211624
  H        -0.2291189685        1.5241114813        5.5512868495
  H         3.2282171992        2.1387088479        6.8224172746
  H         1.9039610183        1.0949668264        7.2573343977
  H         1.6389095905        2.8065253702        7.0799250782
  H         0.6686942789        1.0051712168        1.3075032187
  H        -0.6458575406        1.8729044511        2.1125139781
  H        -0.4332507086        0.1305945259        2.3795353540
      14
 i =        4, E =       -16.2957403135
  C        -0.3163559666        0.9455704292        1.6990346714
  C        -0.5218288062        1.3416203593        4.4307616779
  C         2.2013526735        2.0827088492        7.7525108319
  N         2.5669003009        1.8660650395        5.0701421675
  N         3.6685042885        1.8166156555        4.1279393241
  N         3.4347911124        1.6171788651        3.0772113918
  C         0.0355026734        1.2338839106        3.3288679523
  H        -0.2318071863        1.5221454203        5.5405447332
  H         3.2175695351        2.1379370436        6.8279908311
  H         1.9030366548        1.1071630215        7.2693940478
  H         1.6408350911        2.7981504238        7.0934803815
  H         0.6772500157        1.0059313357        1.3050561768
  H        -0.6479125500        1.8738224207        2.1093483214
  H        -0.4349678364        0.1285672261        2.3767174913
      14
 i =        5, E =       -16.3273009265
  C        -0.3132012354        0.9465410615        1.7034513007
  C        -0.5155138021        1.3442768000        4.4453145001
  C         2.2041703039        2.0848856392        7.7772517112
  N         2.5926829080        1.8639418477        5.0209253463
  N         3.6510563884        1.8255316716        4.1933420122
  N         3.4350554049        1.6070681605        3.0155195605
  C         0.0346579672        1.2331300230        3.3241719519
  H        -0.2358620931        1.5202516249        5.5294076583
  H         3.2097233307        2.1374821536        6.8337259285
  H         1.9002920742        1.1133847160        7.2764774502
  H         1.6395569772        2.7934442929        7.1013227719
  H         0.6778207140        1.0061695023        1.3058574823
  H        -0.6506081579        1.8763070030        2.1069711346
  H        -0.4369607802        0.1249455036        2.3752611914
      14
 i =        6, E =       -16.3669727478
  C        -0.3044275593        0.9498186449        1.7193522549
  C        -0.4911229468        1.3495064606        4.4658793173
  C         2.2295139045        2.0800746385        7.7101663470
  N         2.6629453777        1.8690720852        5.0045906075
  N         3.5547072750        1.8225751591        4.2366810738
  N         3.4694890743        1.6053104590        2.9814322760
  C         0.0258175201        1.2326185710        3.3262635973
  H        -0.2460666936        1.5154977073        5.5016734787
  H         3.1853295880        2.1364377077        6.8548656419
  H         1.8924698233        1.1330075955        7.3014220814
  H         1.6364926702        2.7789802021        7.1289800737
  H         0.6807012792        1.0070087603        1.3081323587
  H        -0.6593916836        1.8838060746        2.0992105931
  H        -0.4435876289        0.1136459343        2.3703502987
      14
 i =        7, E =       -16.3763341223
  C        -0.3024531071        0.9507227127        1.7238486686
  C        -0.4859552780        1.3499310193        4.4653535901
  C         2.2378733241        2.0791593183        7.6910921998
  N         2.6648912030        1.8711411593        5.0158253426
  N         3.5444838448        1.8194281408        4.2252690335
  N         3.4783474043        1.6066762577        2.9837285732
  C         0.0235518839        1.2327186249        3.3283799514
  H        -0.2474484672        1.5149296723        5.4984664547
  H         3.1799242217        2.1363850167        6.8614872512
  H         1.8902192101        1.1356106586        7.3063495578
  H         1.6349107937        2.7770028681        7.1342906699
  H         0.6815902040        1.0072382084        1.3087365694
  H        -0.6616916416        1.8855342359        2.0971727272
  H        -0.4453735958        0.1108821071        2.3689994105
      14
 i =        8, E =       -16.3956242080
  C        -0.2946252813        0.9545985346        1.7432473134
  C        -0.4678640335        1.3504035520        4.4561760383
  C         2.2626210087        2.0824003670        7.6912604438
  N         2.6638551312        1.8742927923        5.0031082351
  N         3.5229219517        1.8040328773        4.1521715370
  N         3.5129579001        1.6142900690        3.0064487105
  C         0.0156179331        1.2331994050        3.3366286596
  H        -0.2510291541        1.5137368271        5.4921369758
  H         3.1600306162        2.1365023994        6.8893292321
  H         1.8804735724        1.1411864465        7.3232642774
  H         1.6267494146        2.7725050449        7.1521013620
  H         0.6854376441        1.0082060737        1.3113286602
  H        -0.6713247838        1.8923087181        2.0886097987
  H        -0.4529519194        0.0996968930        2.3631887561
      14
 i =        9, E =       -16.4275632993
  C        -0.2588175160        0.9723584192        1.8314197967
  C        -0.4258461478        1.3554946123        4.4609884881
  C         2.3427134823        2.0966387045        7.7168890667
  N         2.6320534767        1.8885599201        4.9700303249
  N         3.4571610976        1.7771855521        4.0597411273
  N         3.6535376736        1.6078721467        2.8760697054
  C         0.0136976588        1.2287584450        3.3058954611
  H        -0.2609747579        1.5119579753        5.4848399147
  H         3.0978338258        2.1378910085        6.9880220993
  H         1.8458371353        1.1535587791        7.3870562086
  H         1.5965773146        2.7627863108        7.2186133686
  H         0.7005404963        1.0122694439        1.3237563530
  H        -0.7141809687        1.9194315078        2.0499097424
  H        -0.4872627705        0.0525971749        2.3357683432
      14
 i =       10, E =       -16.4451826067
  C        -0.2223218391        0.9891293195        1.9128005857
  C        -0.3928918867        1.3547015544        4.4302027726
  C         2.3448056400        2.0932144826        7.6816271095
  N         2.6266499105        1.8983403474        4.9603384939
  N         3.3904022606        1.7569444523        3.9892846059
  N         3.7468494729        1.6086982471        2.8249347567
  C         0.0204536768        1.2308423607        3.3124122400
  H        -0.2635446421        1.5133327536        5.4956774802
  H         3.0900726555        2.1417729084        7.0333207746
  H         1.8339063687        1.1693946012        7.4455261777
  H         1.5892025920        2.7554052152        7.2801488764
  H         0.7101188884        1.0152959021        1.3347314817
  H        -0.7574338238        1.9389774571        2.0065186110
  H        -0.5233992736        0.0113103985        2.3014760341
      14
 i =       11, E =       -16.4684268635
  C        -0.1847233756        1.0052882712        1.9893789202
  C        -0.3715035130        1.3602715938        4.4504773096
  C         2.2880168562        2.0815416298        7.6559044488
  N         2.6434192422        1.9029471986        4.9315219594
  N         3.3188666895        1.7384801582        3.9163387970
  N         3.8143800251        1.6157905258        2.8330431503
  C         0.0578266947        1.2364874602        3.3187423152
  H        -0.2664715771        1.5137006502        5.4989670112
  H         3.1359494127        2.1489299153        7.0320950166
  H         1.8294509441        1.1793663305        7.5042113799
  H         1.5870712137        2.7557990988        7.3406065356
  H         0.7163382406        1.0179719203        1.3466401683
  H        -0.8078167833        1.9490951006        1.9444379238
  H        -0.5679340699       -0.0283098533        2.2466350641
      14
 i =       12, E =       -16.4839793315
  C        -0.1784554273        1.0065680758        1.9924894335
  C        -0.3589539934        1.3645989544        4.4683204959
  C         2.2746018864        2.0779247125        7.6488316344
  N         2.6570520807        1.9027031522        4.9048346616
  N         3.2784090460        1.7323096093        3.8918270360
  N         3.8432487941        1.6199977126        2.8496533602
  C         0.1002441259        1.2523464770        3.3888357384
  H        -0.2663867799        1.5146491626        5.5045719132
  H         3.1720653983        2.1530281930        7.0192729185
  H         1.8181639944        1.1601320108        7.5327453628
  H         1.5698009542        2.7759975241        7.3654609760
  H         0.7163592413        1.0192221276        1.3549299553
  H        -0.8366471267        1.9384992593        1.8925776796
  H        -0.5966321940       -0.0406169711        2.1946488345
      14
 i =       13, E =       -16.4935508502
  C        -0.1797017700        1.0078317682        2.0017804049
  C        -0.3622007340        1.3719901685        4.5183258930
  C         2.2841694352        2.0781544566        7.6432036573
  N         2.6560993475        1.9037031385        4.8974017788
  N         3.2596233796        1.7291707055        3.8763391461
  N         3.8617598250        1.6215978071        2.8582791678
  C         0.1446389811        1.2597234414        3.4018324004
  H        -0.2663775667        1.5163848334        5.5157221041
  H         3.1926444006        2.1548212166        7.0091900395
  H         1.8058826244        1.1345986944        7.5496627350
  H         1.5500258194        2.7994024076        7.3776795372
  H         0.7151444813        1.0198754366        1.3605106250
  H        -0.8530808115        1.9186050876        1.8503653611
  H        -0.6157574121       -0.0384991620        2.1487071498
      14
 i =       14, E =       -16.5015879868
  C        -0.1854425412        1.0107123003        2.0254708443
  C        -0.3570326667        1.3736444668        4.5198608282
  C         2.3072339964        2.0798904278        7.6302044214
  N         2.6357400051        1.9066480574        4.9088053591
  N         3.2562810368        1.7284321302        3.8659612513
  N         3.8799694901        1.6203251629        2.8573204891
  C         0.1748475281        1.2673400351        3.4269077994
  H        -0.2617324206        1.5240609089        5.5664578578
  H         3.2015939944        2.1543627119        6.9986650811
  H         1.7947102371        1.1051477610        7.5633623957
  H         1.5304931631        2.8257270744        7.3861995738
  H         0.7105746665        1.0199505426        1.3653320722
  H        -0.8623339888        1.8799955811        1.8027427771
  H        -0.6320325002       -0.0188771604        2.0917092496
      14
 i =       15, E =       -16.5063897711
  C        -0.1751578486        1.0155277690        2.0490876397
  C        -0.3459691751        1.3782041946        4.5386683025
  C         2.3023673007        2.0769188363        7.6122660878
  N         2.6231781986        1.9039878864        4.8956468104
  N         3.2565815548        1.7356503855        3.8917033374
  N         3.8830375707        1.6181793644        2.8619778041
  C         0.1783097013        1.2671509378        3.4212617457
  H        -0.2588534241        1.5300391588        5.6051131059
  H         3.2004475127        2.1517273517        6.9840420454
  H         1.8007371324        1.1012613238        7.5705010692
  H         1.5352859698        2.8317647108        7.3929316802
  H         0.6981356297        1.0193059473        1.3718856671
  H        -0.8636784668        1.8391519029        1.7678842081
  H        -0.6415516560        0.0084902308        2.0460304964
      14
 i =       16, E =       -16.5100131344
  C        -0.1653281100        1.0179532355        2.0570455669
  C        -0.3291636251        1.3820158226        4.5497691162
  C         2.2945815203        2.0738779108        7.5978247721
  N         2.6057793114        1.9028617765        4.8937610972
  N         3.2720321849        1.7398476057        3.8965310142
  N         3.8762362336        1.6174800590        2.8780850806
  C         0.1703523979        1.2682515498        3.4332626603
  H        -0.2564719531        1.5340478295        5.6298464831
  H         3.1961891946        2.1488368912        6.9703025930
  H         1.8089910340        1.1032842620        7.5740639431
  H         1.5439890020        2.8323617545        7.3971503146
  H         0.6879906463        1.0188076919        1.3774181334
  H        -0.8640006076        1.8073157365        1.7421503376
  H        -0.6483072292        0.0304178746        2.0117888875
      14
 i =       17, E =       -16.5108632308
  C        -0.1654132410        1.0176938110        2.0553408443
  C        -0.3281150138        1.3823152079        4.5511727983
  C         2.2939637102        2.0744041459        7.6058214011
  N         2.6057364230        1.9023944990        4.8865568008
  N         3.2727115844        1.7400114434        3.8971158311
  N         3.8761083507        1.6173991468        2.8781044384
  C         0.1689905589        1.2683412157        3.4349223491
  H        -0.2564354511        1.5339006121        5.6285806335
  H         3.1954397952        2.1486364549        6.9696313324
  H         1.8092901815        1.1036941799        7.5736285468
  H         1.5444110816        2.8319727849        7.3968050675
  H         0.6884884102        1.0188469044        1.3772798265
  H        -0.8640184595        1.8074659576        1.7421769597
  H        -0.6482879302        0.0302836366        2.0118631705
      14
 i =       18, E =       -16.5129494482
  C        -0.1650567733        1.0154306643        2.0394182882
  C        -0.3150334708        1.3861109408        4.5685133831
  C         2.2968309195        2.0751844265        7.6130372982
  N         2.5895249171        1.9031253944        4.8915505767
  N         3.2855167561        1.7414441965        3.8982693934
  N         3.8753772350        1.6161028359        2.8781159982
  C         0.1528856282        1.2689484933        3.4514450059
  H        -0.2556811175        1.5328637939        5.6182982144
  H         3.1847085751        2.1459499182        6.9622923775
  H         1.8134966125        1.1086389685        7.5696351404
  H         1.5501713658        2.8275227799        7.3939628470
  H         0.6932896476        1.0192469686        1.3761689432
  H        -0.8643079966        1.8056738108        1.7394951017
  H        -0.6488522986        0.0311168081        2.0087974320
      14
 i =       19, E =       -16.5143703955
  C        -0.1637086577        1.0153628204        2.0371845072
  C        -0.3030035382        1.3900751197        4.5867930873
  C         2.3022404779        2.0757318888        7.6121385666
  N         2.5787357000        1.9020656655        4.8914830007
  N         3.2889733814        1.7460905930        3.9182167047
  N         3.8761077326        1.6142531209        2.8762007285
  C         0.1340490479        1.2662234696        3.4484293783
  H        -0.2537935499        1.5334154521        5.6182392198
  H         3.1715293712        2.1425151261        6.9520481910
  H         1.8183343380        1.1140432336        7.5650216120
  H         1.5568391021        2.8225121956        7.3907112156
  H         0.7014605398        1.0198522223        1.3737058457
  H        -0.8650666268        1.8036307366        1.7349356170
  H        -0.6498273183        0.0315883559        2.0038923256
      14
 i =       20, E =       -16.5172899188
  C        -0.1612723236        1.0163976243        2.0406252124
  C        -0.2736274483        1.3945947315        4.5942112612
  C         2.3144561779        2.0765094111        7.6049101543
  N         2.5565463704        1.8992873945        4.8936735934
  N         3.3050294034        1.7545218010        3.9463495828
  N         3.8655818405        1.6131041700        2.8957048338
  C         0.0876885392        1.2604170888        3.4472607825
  H        -0.2469181412        1.5379730115        5.6404720250
  H         3.1444254356        2.1347424008        6.9247169843
  H         1.8287268654        1.1244563666        7.5547420110
  H         1.5708633743        2.8127272820        7.3832208035
  H         0.7204876177        1.0215067707        1.3695071548
  H        -0.8669641584        1.7988070622        1.7226908128
  H        -0.6521535528        0.0323148851        1.9909147882
      14
 i =       21, E =       -16.5179814871
  C        -0.1613210244        1.0163344573        2.0402475345
  C        -0.2735865860        1.3946263009        4.5943089800
  C         2.3139972992        2.0767397355        7.6090171966
  N         2.5568245893        1.8990065744        4.8898305622
  N         3.3052267381        1.7544880062        3.9460520002
  N         3.8652226396        1.6132199114        2.8966813354
  C         0.0877019866        1.2603714302        3.4469922692
  H        -0.2467618402        1.5380900188        5.6411394890
  H         3.1447359748        2.1347031257        6.9238927289
  H         1.8287135615        1.1242893496        7.5546836144
  H         1.5707942523        2.8128754521        7.3831356729
  H         0.7203949525        1.0215547168        1.3698899724
  H        -0.8669351041        1.7987085865        1.7224614208
  H        -0.6521374391        0.0323523346        1.9906672236
      14
 i =       22, E =       -16.5186525823
  C        -0.1619890002        1.0155685186        2.0357153635
  C        -0.2729694049        1.3950105443        4.5954042077
  C         2.3133024309        2.0765252324        7.6109042055
  N         2.5543892117        1.8989777771        4.8922789337
  N         3.3082707532        1.7539839752        3.9417668778
  N         3.8618367992        1.6144023991        2.9070136898
  C         0.0877704606        1.2598393582        3.4439605037
  H        -0.2448120219        1.5395181085        5.6492353499
  H         3.1476935876        2.1341667457        6.9145561108
  H         1.8285562208        1.1223443140        7.5541483000
  H         1.5700202041        2.8145847256        7.3823087728
  H         0.7193420357        1.0221493145        1.3745613746
  H        -0.8665918814        1.7975050723        1.7195793103
  H        -0.6519493956        0.0327839146        1.9875669999
      14
 i =       23, E =       -16.5197921627
  C        -0.1654857421        1.0134684904        2.0243856059
  C        -0.2688772336        1.3960982179        4.5967618019
  C         2.3142247004        2.0761726865        7.6132037431
  N         2.5506266086        1.8980110794        4.8946814305
  N         3.3011826672        1.7563961282        3.9571997733
  N         3.8633563965        1.6151571132        2.9178150335
  C         0.0858937229        1.2587923554        3.4401658687
  H        -0.2381839985        1.5436470684        5.6714046974
  H         3.1535154124        2.1320223046        6.8861417422
  H         1.8281041267        1.1168724709        7.5526943801
  H         1.5680175847        2.8191838842        7.3801641452
  H         0.7179675517        1.0240672004        1.3880128620
  H        -0.8658616195        1.7939864673        1.7094688596
  H        -0.6516101774        0.0334845332        1.9769000568
      14
 i =       24, E =       -16.5199631496
  C        -0.1668958569        1.0133800159        2.0247512733
  C        -0.2670673312        1.3966108514        4.5985536630
  C         2.3160160106        2.0762712864        7.6119045820
  N         2.5476584932        1.8981119886        4.8968514789
  N         3.3012030435        1.7566540339        3.9589868453
  N         3.8640515624        1.6153040137        2.9201387323
  C         0.0843315990        1.2585851526        3.4403577293
  H        -0.2365248113        1.5441668483        5.6731121179
  H         3.1524091924        2.1312868350        6.8810783831
  H         1.8282304301        1.1164001610        7.5525715589
  H         1.5681249076        2.8194800531        7.3800853516
  H         0.7191195390        1.0245100913        1.3899404617
  H        -0.8660213244        1.7935093614        1.7066206222
  H        -0.6517654541        0.0330893074        1.9740472004
      14
 i =       25, E =       -16.5201229528
  C        -0.1670636701        1.0134284538        2.0251762050
  C        -0.2667594365        1.3966854312        4.5988494689
  C         2.3161675467        2.0764395034        7.6137533684
  N         2.5473758423        1.8979993399        4.8948920878
  N         3.3013609381        1.7566487880        3.9589971700
  N         3.8641397595        1.6153210153        2.9203780376
  C         0.0839953229        1.2585800283        3.4406091992
  H        -0.2363466639        1.5441540524        5.6727854372
  H         3.1519600773        2.1311847533        6.8808210873
  H         1.8282956593        1.1165064008        7.5525958850
  H         1.5682432578        2.8193742314        7.3801482262
  H         0.7194069452        1.0245505045        1.3899695119
  H        -0.8660883009        1.7935185552        1.7062896344
  H        -0.6518172776        0.0329689426        1.9737346810
      14
 i =       26, E =       -16.5209417703
  C        -0.1712032050        1.0147917336        2.0367347059
  C        -0.2585519459        1.3986406278        4.6065925508
  C         2.3245897312        2.0777426416        7.6137050785
  N         2.5340506826        1.8985149557        4.8929476758
  N         3.3068358401        1.7562491087        3.9574258567
  N         3.8672190771        1.6155938408        2.9254032645
  C         0.0748908131        1.2584808583        3.4476141663
  H        -0.2317160317        1.5436965867        5.6633773008
  H         3.1390182839        2.1284750394        6.8754987515
  H         1.8301856797        1.1198324509        7.5535600651
  H         1.5717051030        2.8161685553        7.3822343042
  H         0.7269948807        1.0255805514        1.3904960518
  H        -0.8679200515        1.7938790121        1.6977262341
  H        -0.6532288572        0.0297140377        1.9656839939
      14
 i =       27, E =       -16.5214287141
  C        -0.1724774964        1.0153534271        2.0411211411
  C        -0.2519746778        1.3999924893        4.6106981847
  C         2.3293860234        2.0779086943        7.6101460922
  N         2.5266516804        1.8982986030        4.8899012998
  N         3.3036934328        1.7575242814        3.9669959566
  N         3.8727734484        1.6152175063        2.9256092751
  C         0.0673083459        1.2582332039        3.4524442792
  H        -0.2271215857        1.5441603575        5.6609739592
  H         3.1297455529        2.1261684707        6.8681642146
  H         1.8324056647        1.1231654399        7.5547826691
  H         1.5751684204        2.8134341554        7.3844418487
  H         0.7305072138        1.0265928473        1.3941538146
  H        -0.8690478473        1.7935662039        1.6906920587
  H        -0.6541481757        0.0277443199        1.9588752063
      14
 i =       28, E =       -16.5217511114
  C        -0.1726197827        1.0154299398        2.0415502073
  C        -0.2433294325        1.4019601097        4.6164543188
  C         2.3329000274        2.0778758615        7.6126720927
  N         2.5164530810        1.8973537883        4.8784277501
  N         3.3014546869        1.7586586415        3.9752684465
  N         3.8774642696        1.6157366967        2.9342761809
  C         0.0567169513        1.2571584942        3.4545746580
  H        -0.2195002870        1.5459390603        5.6645619153
  H         3.1187939795        2.1227739836        6.8531944021
  H         1.8361684173        1.1280001004        7.5570123841
  H         1.5804755057        2.8099299366        7.3880537877
  H         0.7326737130        1.0283006909        1.4033226098
  H        -0.8698609416        1.7920704649        1.6807372505
  H        -0.6549201879        0.0261722317        1.9488939962
      14
 i =       29, E =       -16.5225943347
  C        -0.1728885480        1.0150647696        2.0393912113
  C        -0.2432526404        1.4020222393        4.6163500078
  C         2.3331012879        2.0774651044        7.6080164513
  N         2.5129866446        1.8980417189        4.8858388484
  N         3.3048907919        1.7578959044        3.9697305950
  N         3.8764095522        1.6162148337        2.9383283083
  C         0.0563566885        1.2568092429        3.4526698826
  H        -0.2186833919        1.5465109021        5.6678204014
  H         3.1190640039        2.1225786726        6.8509704515
  H         1.8362352694        1.1276663786        7.5574598632
  H         1.5804230371        2.8103325145        7.3884806010
  H         0.7321172219        1.0285006757        1.4050494706
  H        -0.8693360142        1.7914133346        1.6804727566
  H        -0.6545539029        0.0268437086        1.9484211510
      14
 i =       30, E =       -16.5233693249
  C        -0.1753460991        1.0127828865        2.0263947569
  C        -0.2408584955        1.4024724968        4.6145761047
  C         2.3324629202        2.0765301752        7.6063048296
  N         2.5087495596        1.8973478520        4.8854006681
  N         3.2988624258        1.7588712925        3.9751072819
  N         3.8797203473        1.6170089483        2.9482578292
  C         0.0520450488        1.2549375500        3.4445133391
  H        -0.2121721144        1.5502414238        5.6876408454
  H         3.1214027018        2.1208869535        6.8316650268
  H         1.8367719943        1.1255273319        7.5602439921
  H         1.5801835235        2.8129177835        7.3912047207
  H         0.7297520864        1.0300129965        1.4166322374
  H        -0.8662716905        1.7872617742        1.6771802463
  H        -0.6524322082        0.0305605352        1.9438781218
      14
 i =       31, E =       -16.5234282809
  C        -0.1756436892        1.0127044091        2.0260946721
  C        -0.2404438946        1.4025736396        4.6147958780
  C         2.3327093371        2.0766121392        7.6073697542
  N         2.5081186748        1.8972325569        4.8840903044
  N         3.2985389696        1.7589281843        3.9754438843
  N         3.8801233629        1.6170599780        2.9489929259
  C         0.0514587737        1.2548418238        3.4444005830
  H        -0.2115856405        1.5504224938        5.6882746782
  H         3.1212257201        2.1207046419        6.8302576725
  H         1.8367928798        1.1253702829        7.5604977758
  H         1.5801752693        2.8130785975        7.3914725835
  H         0.7299796887        1.0301412480        1.4172721026
  H        -0.8661971525        1.7870987520        1.6766877674
  H        -0.6523822993        0.0305912530        1.9433494183
      14
 i =       32, E =       -16.5256672032
  C        -0.1912329152        1.0116424132        2.0299908440
  C        -0.2160128685        1.4087461176        4.6332595483
  C         2.3564919085        2.0787956576        7.6038840828
  N         2.4638671443        1.8963011275        4.8764980769
  N         3.2900152387        1.7605674192        3.9853081899
  N         3.9026617269        1.6189765521        2.9805733047
  C         0.0186293660        1.2517270441        3.4521623116
  H        -0.1830095659        1.5559630903        5.6947810015
  H         3.1032530243        2.1111604257        6.7701362038
  H         1.8375066585        1.1190837250        7.5733011829
  H         1.5805163162        2.8189373049        7.4054926727
  H         0.7501733414        1.0362095899        1.4400093876
  H        -0.8669585384        1.7837497837        1.6485229947
  H        -0.6530308368        0.0254997493        1.9150801985
      14
 i =       33, E =       -16.5258310624
  C        -0.1901087683        1.0117477205        2.0298883332
  C        -0.2164286781        1.4085419435        4.6323408741
  C         2.3556745933        2.0783610486        7.6010960571
  N         2.4649872140        1.8963656896        4.8774604463
  N         3.2891524659        1.7607030266        3.9862284197
  N         3.9027552732        1.6189665905        2.9804834239
  C         0.0184086219        1.2517542631        3.4524956852
  H        -0.1829499445        1.5559954992        5.6949765864
  H         3.1028206512        2.1111615191        6.7707371773
  H         1.8380756754        1.1200462480        7.5734573686
  H         1.5812746070        2.8182970565        7.4057979589
  H         0.7494726021        1.0361796153        1.4403671958
  H        -0.8671178276        1.7838956665        1.6485330348
  H        -0.6531464857        0.0253441130        1.9151374386
      14
 i =       34, E =       -16.5262355098
  C        -0.1858501001        1.0121742700        2.0296747950
  C        -0.2162347640        1.4081633120        4.6296896393
  C         2.3527161374        2.0771173204        7.5976120037
  N         2.4672240769        1.8958306460        4.8722497707
  N         3.2852297979        1.7613143631        3.9903476769
  N         3.9039515330        1.6190769898        2.9820050691
  C         0.0159308198        1.2516572908        3.4538398456
  H        -0.1813506907        1.5563824502        5.6960276007
  H         3.1000658879        2.1107202992        6.7705970351
  H         1.8406823536        1.1240964905        7.5747299202
  H         1.5847163441        2.8156795242        7.4078013621
  H         0.7472788730        1.0363293355        1.4430344477
  H        -0.8678258479        1.7843604516        1.6472964865
  H        -0.6536644208        0.0244572566        1.9140943474
      14
 i =       35, E =       -16.5264966515
  C        -0.1823004561        1.0126066628        2.0299979665
  C        -0.2155810884        1.4084843899        4.6310916546
  C         2.3503718263        2.0758987535        7.5935761338
  N         2.4648747130        1.8956706424        4.8695485656
  N         3.2854983920        1.7610966198        3.9889209877
  N         3.9043886800        1.6195661331        2.9865849115
  C         0.0130433992        1.2509509679        3.4515982522
  H        -0.1791145757        1.5567768009        5.6963352011
  H         3.0962021603        2.1100434471        6.7700149907
  H         1.8435670228        1.1284657789        7.5764065698
  H         1.5885661245        2.8128379654        7.4103352000
  H         0.7455094043        1.0366157285        1.4462433537
  H        -0.8682122324        1.7844961693        1.6457313251
  H        -0.6539433700        0.0238499404        1.9126148879
      14
 i =       36, E =       -16.5265423036
  C        -0.1819791984        1.0126482105        2.0300387448
  C        -0.2162252128        1.4084095892        4.6313272368
  C         2.3501726659        2.0757921413        7.5940059740
  N         2.4645902299        1.8957723694        4.8680000904
  N         3.2857343308        1.7610185005        3.9884373559
  N         3.9048454593        1.6196480811        2.9875203386
  C         0.0122207999        1.2507978403        3.4512849310
  H        -0.1784224011        1.5568910792        5.6963741705
  H         3.0951009703        2.1098268100        6.7696556608
  H         1.8441643613        1.1293321042        7.5768674154
  H         1.5893808212        2.8122674704        7.4109937943
  H         0.7453665020        1.0367205008        1.4470235191
  H        -0.8681699746        1.7844065483        1.6453040732
  H        -0.6539093537        0.0238287547        1.9121666952
      14
 i =       37, E =       -16.5268132030
  C        -0.1839771542        1.0124258625        2.0299186169
  C        -0.2272851774        1.4065760768        4.6318008397
  C         2.3529368649        2.0752145402        7.5902793298
  N         2.4607779030        1.8990309908        4.8655050930
  N         3.2887957962        1.7602241023        3.9837463264
  N         3.9136770922        1.6198596009        2.9933678271
  C         0.0029432402        1.2496436754        3.4515675733
  H        -0.1702346004        1.5582041122        5.6965714842
  H         3.0827422678        2.1072171352        6.7641774589
  H         1.8488856630        1.1357384299        7.5819588236
  H         1.5960338186        2.8079720458        7.4178903487
  H         0.7467303669        1.0380777965        1.4546193076
  H        -0.8665130628        1.7824219029        1.6406580533
  H        -0.6526430180        0.0247537286        1.9069389175
      14
 i =       38, E =       -16.5269190603
  C        -0.1843491742        1.0123806474        2.0298964872
  C        -0.2269488440        1.4066236312        4.6317725015
  C         2.3534410355        2.0754276738        7.5917280487
  N         2.4604698082        1.8988817896        4.8640581694
  N         3.2879171093        1.7604228170        3.9850408363
  N         3.9145183956        1.6197076556        2.9924616388
  C         0.0027790379        1.2496742339        3.4519023385
  H        -0.1700738714        1.5582192510        5.6964908040
  H         3.0828181627        2.1071707120        6.7636608015
  H         1.8486488979        1.1352826144        7.5820410761
  H         1.5957107966        2.8082995991        7.4179203696
  H         0.7470043651        1.0381161403        1.4546477554
  H        -0.8664642328        1.7823893424        1.6405541738
  H        -0.6526014864        0.0247638922        1.9068249991
      14
 i =       39, E =       -16.5270942475
  C        -0.1857834428        1.0122112563        2.0298395439
  C        -0.2260850161        1.4067615641        4.6318469283
  C         2.3556889483        2.0758087978        7.5909389554
  N         2.4585072065        1.8988883019        4.8648705143
  N         3.2854626927        1.7609914069        3.9886920014
  N         3.9176668667        1.6192326319        2.9899365452
  C         0.0017824537        1.2497141257        3.4529912042
  H        -0.1691287642        1.5583302108        5.6961888588
  H         3.0825649086        2.1068883307        6.7615344175
  H         1.8479635875        1.1338373427        7.5825897647
  H         1.5947807299        2.8093578857        7.4183487453
  H         0.7480803680        1.0383177981        1.4550857773
  H        -0.8662270262        1.7821995077        1.6399612925
  H        -0.6524035126        0.0248208399        1.9061754513
      14
 i =       40, E =       -16.5272359248
  C        -0.1872590748        1.0120610544        2.0299472860
  C        -0.2249287949        1.4070913218        4.6328594817
  C         2.3581068848        2.0762601656        7.5914604695
  N         2.4550612419        1.8988652811        4.8647166544
  N         3.2855269300        1.7610337910        3.9885681067
  N         3.9192038585        1.6192362090        2.9911771329
  C         0.0003057317        1.2495702665        3.4532837356
  H        -0.1677107029        1.5585087190        5.6958158008
  H         3.0822072690        2.1064797079        6.7584239557
  H         1.8473385359        1.1322447211        7.5834553654
  H         1.5938663395        2.8106048866        7.4191117538
  H         0.7493500708        1.0386119341        1.4559597356
  H        -0.8659967939        1.7820141449        1.6390279453
  H        -0.6522014956        0.0247777970        1.9051925766
      14
 i =       41, E =       -16.5274100012
  C        -0.1899585003        1.0117959930        2.0302105822
  C        -0.2285943951        1.4066862348        4.6345784141
  C         2.3628589786        2.0768992201        7.5907658158
  N         2.4536452478        1.8999535947        4.8654220229
  N         3.2864248514        1.7609195660        3.9866043057
  N         3.9214852880        1.6196285572        2.9970545791
  C        -0.0036081563        1.2491188121        3.4535945549
  H        -0.1639990904        1.5590434911        5.6953477361
  H         3.0812038763        2.1054383261        6.7505412069
  H         1.8464510005        1.1292501448        7.5857810426
  H         1.5924131138        2.8131218493        7.4213319510
  H         0.7520003529        1.0393514457        1.4585832243
  H        -0.8656127840        1.7816983589        1.6365444085
  H        -0.6518397832        0.0244544061        1.9026401559
      14
 i =       42, E =       -16.5274600725
  C        -0.1898433374        1.0118035156        2.0301745096
  C        -0.2284830853        1.4066828979        4.6344413139
  C         2.3626829895        2.0768911769        7.5915981313
  N         2.4535287095        1.8998519805        4.8641741818
  N         3.2860604553        1.7609973582        3.9870655083
  N         3.9217900720        1.6196078581        2.9970802472
  C        -0.0038626472        1.2491078890        3.4537299551
  H        -0.1637883667        1.5590889995        5.6954352948
  H         3.0811336307        2.1053853209        6.7501549742
  H         1.8465896944        1.1293841030        7.5859238684
  H         1.5925729436        2.8130654713        7.4215120829
  H         0.7519830503        1.0393852737        1.4588119082
  H        -0.8656384351        1.7817166850        1.6363965663
  H        -0.6518556736        0.0243914703        1.9025014579
      14
 i =       43, E =       -16.5275544114
  C        -0.1890125947        1.0118656902        2.0299664193
  C        -0.2275693042        1.4067216741        4.6337110200
  C         2.3616404258        2.0763975365        7.5901597870
  N         2.4522755457        1.8996396457        4.8632954271
  N         3.2842454560        1.7613906288        3.9893866699
  N         3.9234279372        1.6194867894        2.9971214908
  C        -0.0051933479        1.2490365072        3.4543419356
  H        -0.1626997084        1.5593351479        5.6959685207
  H         3.0806562360        2.1051131472        6.7483337931
  H         1.8474875286        1.1303753294        7.5866994646
  H         1.5936404462        2.8125723819        7.4225261563
  H         0.7517443420        1.0395540397        1.4600725706
  H        -0.8658071229        1.7818374219        1.6356275813
  H        -0.6519658395        0.0240340599        1.9017891636
      14
 i =       44, E =       -16.5276036064
  C        -0.1883689122        1.0119202392        2.0298483906
  C        -0.2290569151        1.4064199088        4.6334308855
  C         2.3608703819        2.0759584101        7.5886784717
  N         2.4529192365        1.8999226730        4.8629446498
  N         3.2833193127        1.7616023778        3.9904752117
  N         3.9245813399        1.6194933054        2.9981089165
  C        -0.0065287870        1.2488739539        3.4543700492
  H        -0.1615559439        1.5595757753        5.6963861002
  H         3.0800718497        2.1048155503        6.7464563592
  H         1.8483235144        1.1312474839        7.5875117512
  H         1.5946345290        2.8121552777        7.4235697137
  H         0.7516247769        1.0397408008        1.4613544487
  H        -0.8659261772        1.7819139499        1.6348309018
  H        -0.6520382054        0.0237202939        1.9010341500
      14
 i =       45, E =       -16.5276994061
  C        -0.1875228818        1.0119951889        2.0297169710
  C        -0.2309496928        1.4061464285        4.6338318261
  C         2.3598411115        2.0753923699        7.5884266372
  N         2.4522383084        1.9002413523        4.8601798664
  N         3.2829516466        1.7617413496        3.9907537510
  N         3.9262638876        1.6196664568        3.0012730977
  C        -0.0091899033        1.2484505171        3.4537859717
  H        -0.1592149817        1.5600350087        5.6969804444
  H         3.0787554113        2.1041862458        6.7426592929
  H         1.8498110981        1.1326848222        7.5891588855
  H         1.5964025793        2.8115086918        7.4256491720
  H         0.7516396288        1.0401400435        1.4638824635
  H        -0.8660554462        1.7819731014        1.6332238742
  H        -0.6521007658        0.0231984236        1.8994777463
      14
 i =       46, E =       -16.5277573394
  C        -0.1876780467        1.0119769810        2.0297117178
  C        -0.2308520899        1.4061830045        4.6339772964
  C         2.3601079037        2.0753609408        7.5873819210
  N         2.4516028602        1.9003406353        4.8612910307
  N         3.2832792979        1.7616890996        3.9903719310
  N         3.9263521659        1.6196874853        3.0015684495
  C        -0.0093605506        1.2484240897        3.4537554879
  H        -0.1590530501        1.5600570945        5.6969474445
  H         3.0785914297        2.1041346277        6.7424511513
  H         1.8498089164        1.1326292985        7.5892705192
  H         1.5964029867        2.8115532942        7.4257724879
  H         0.7517529300        1.0401735538        1.4640067415
  H        -0.8660159313        1.7819363891        1.6331254647
  H        -0.6520688218        0.0232135060        1.8993683569
      14
 i =       47, E =       -16.5278176115
  C        -0.1882532425        1.0119094803        2.0296919744
  C        -0.2304152286        1.4063193758        4.6344335895
  C         2.3609301457        2.0755134626        7.5876381688
  N         2.4497165959        1.9003835627        4.8611415356
  N         3.2841426784        1.7615567177        3.9893900477
  N         3.9266655482        1.6197466233        3.0024503818
  C        -0.0098986773        1.2483487918        3.4537125183
  H        -0.1585392201        1.5601246941        5.6968237737
  H         3.0780855750        2.1039686481        6.7417535850
  H         1.8497582789        1.1323861615        7.5896081580
  H         1.5963494017        2.8117356616        7.4261380142
  H         0.7521551728        1.0402816227        1.4643785502
  H        -0.8658728136        1.7818049332        1.6328184690
  H        -0.6519542145        0.0232802646        1.8990212339
      14
 i =       48, E =       -16.5278645609
  C        -0.1891412141        1.0118024909        2.0296415031
  C        -0.2319797296        1.4060949279        4.6348086597
  C         2.3622213922        2.0757622623        7.5883824437
  N         2.4492899092        1.9007828099        4.8602496778
  N         3.2848180293        1.7614812481        3.9886916312
  N         3.9275215101        1.6197843752        3.0035427771
  C        -0.0108721835        1.2482361669        3.4537861293
  H        -0.1576222447        1.5602563518        5.6966877866
  H         3.0772226750        2.1036776201        6.7404698227
  H         1.8497235292        1.1320405672        7.5902081610
  H         1.5963181517        2.8120095867        7.4267979163
  H         0.7527987245        1.0404690524        1.4650659125
  H        -0.8656525641        1.7816001455        1.6322628653
  H        -0.6517759853        0.0233623952        1.8984047136
      14
 i =       49, E =       -16.5278916721
  C        -0.1892103285        1.0117930305        2.0296297559
  C        -0.2318742821        1.4061119537        4.6348164073
  C         2.3623793490        2.0757209546        7.5875591756
  N         2.4489487259        1.9008241659        4.8609003010
  N         3.2846979730        1.7615147869        3.9888756846
  N         3.9277825415        1.6197625311        3.0035285347
  C        -0.0110408849        1.2482249922        3.4538513353
  H        -0.1574739571        1.5602806944        5.6966889372
  H         3.0770935718        2.1036326606        6.7402581236
  H         1.8497490303        1.1320322261        7.5903107628
  H         1.5963498506        2.8120263804        7.4269162429
  H         0.7528642885        1.0404971648        1.4651932230
  H        -0.8656351899        1.7815827876        1.6321669305
  H        -0.6517606882        0.0233556712        1.8983045856
      14
 i =       50, E =       -16.5279910984
  C        -0.1902988384        1.0116452782        2.0294533134
  C        -0.2331791691        1.4058393644        4.6347492494
  C         2.3644901414        2.0757743429        7.5862004259
  N         2.4471254414        1.9011993593        4.8590687505
  N         3.2823023861        1.7621379738        3.9923497309
  N         3.9320072207        1.6194538782        3.0037672168
  C        -0.0139965030        1.2480085548        3.4548581536
  H        -0.1548756299        1.5607107600        5.6967335225
  H         3.0750064754        2.1028503433        6.7363302713
  H         1.8502528358        1.1319465447        7.5920633879
  H         1.5969554322        2.8122967470        7.4289481563
  H         0.7539529273        1.0409869796        1.4674529542
  H        -0.8653589636        1.7813020903        1.6304761332
  H        -0.6515137564        0.0232077836        1.8965487342
