    1088
 i =        1, E =     -3360.1332626628
  S         8.9956051948        3.4295748608        5.4671612422
  N        14.9504521415        6.1928808035        4.8329736428
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  C         8.3329164660        5.7914920888        4.2430689744
  C        10.8187949397        5.2817010056        4.8287904053
  C        11.4120249159        6.1186793465        3.8772253304
  C        12.7422459411        6.3986805376        3.8749401885
  C        13.6323198561        5.9046398213        4.8320526581
  C        13.0347088948        5.0803941229        5.8057419133
  C        11.7274098292        4.8055222395        5.7683138279
  C         8.5427694365        7.2542058360        4.5960103561
  C         6.9400073963        5.4309880485        4.7248861355
  C         8.2851905083        5.6077742151        2.6947678620
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  C        15.8514342316        5.6106374685        5.7936497755
  H        10.7458805150        6.5338659204        3.2760541824
  H        13.1251663895        6.9245584646        3.2021487610
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  C        15.4679734789        1.6823198535        0.8472252631
  C        14.1377569082        1.4023205977        0.8449372753
  C        13.2476800627        1.8963611600        1.8020506457
  C        13.8452908882        2.7206055749        2.7757402662
  C        15.1525910568        2.9954754811        2.7383061104
  C        18.3372302221        0.5467932249        1.5660166938
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  C        11.0285661931        2.1903630740        2.7636423269
  H        16.1341192761        1.2671339986        0.2460542224
  H        13.7548335082        0.8764414548        0.1721486535
  H        13.1906656451        3.0792000291        3.4082487368
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  H        18.7628907445        3.1652296075       -0.6072055678
  H        17.7958825324        1.9177368615       -0.6910144140
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  H        11.7756936690       -0.1922367705        0.7271051471
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  H        11.0480742027        3.1924259469        2.7985860445
  H        11.2114431939        1.8940697306        3.7331032483
  S        22.4356067893        8.2714302100        5.4671640434
  N        28.3904369737        5.5081345148        4.8329846093
  C        22.8759696701        6.8089518229        4.8363485982
  C        21.7729193335        5.9104441381        4.2430760567
  C        24.2588026102        6.4193237378        4.8288078318
  C        24.8520321228        5.5823172968        3.8772316784
  C        26.1822074436        5.3023897189        3.8750306760
  C        27.0723274206        5.7972958640        4.8320097191
  C        26.4746833015        6.6206513106        5.8057648745
  C        25.1674149985        6.8964352221        5.7682876051
  C        21.9827787572        4.4468438133        4.5960158160
  C        20.3800230491        6.2708914371        4.7249144774
  C        21.7251918675        6.0933353628        2.6947555167
  C        28.9799091461        4.6477971938        3.8207777550
  C        29.2914362065        6.0903624606        5.7936490365
  H        24.1858799215        5.1671338272        3.2760552482
  H        26.5652130606        4.7773965547        3.2020727442
  H        27.1293350138        6.9791992280        6.4382504745
  H        24.7676036674        7.4333736836        6.3633241730
  H        21.9603339585        4.2941075798        5.4912505288
  H        22.8087635988        4.1040694831        4.2830943394
  H        21.1005871154        3.8999035740        4.3062979783
  H        20.2651779833        7.2125090063        4.5166534057
  H        19.6953673507        5.6492626263        4.3880193766
  H        20.3476967185        6.2087892407        5.6722635544
  H        21.5571297334        7.0661496796        2.4228113323
  H        22.5241162754        5.8177370854        2.3389854399
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  H        28.8687899095        5.1103010221        2.8292645157
  H        30.0531627268        4.5171658706        3.9090395910
  H        28.5443098677        3.7077642594        3.7571012305
  H        30.2229607698        5.7537589743        5.7175370642
  H        29.2719262233        7.0924262295        5.8285862283
  H        29.1085568227        5.7940695309        6.7631036951
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  C         2.0279689609        2.2186827579        0.8472319403
  C         0.6977937554        2.4986113603        0.8450246675
  C        -0.1923295532        2.0037040647        1.8020075934
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  C         1.7125890532        0.9045649687        2.7382824615
  C         4.8972393778        3.3541754918        1.5660143817
  C         6.4999769224        1.5301099765        1.6949123655
  C         5.1548081205        1.7076649888       -0.3352383160
  C        -2.0999082584        3.1532035458        0.7907804420
  C        -2.4114362547        1.7106373294        2.7636413334
  H         2.6941202622        2.6338663466        0.2460551598
  H         0.3147866071        3.0236036855        0.1720723526
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  H         4.0712342759        3.6969291968        1.2530957130
  H         5.7793919101        3.9020760525        1.2763063619
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  H        -2.3919258125        0.7085724681        2.7985863163
  H        -2.2285566277        2.0069307061        3.7331043778
  S        35.8756052100        3.4295746037        5.4671614821
  N        41.8304526935        6.1928811377        4.8329738691
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  C        37.6987956199        5.2817007287        4.8287891660
  C        38.2920242184        6.1186794309        3.8772250099
  C        39.6222462079        6.3986815622        3.8749392215
  C        40.5123192160        5.9046393605        4.8320529061
  C        39.9147101981        5.0803941668        5.8057420556
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  C        35.4227691323        7.2542061864        4.5960101092
  C        33.8200071201        5.4309880257        4.7248861174
  C        35.1651907219        5.6077740367        2.6947676145
  C        42.4199209192        7.0532273235        3.8207975838
  C        42.7314345627        5.6106375329        5.7936481424
  H        37.6258802959        6.5338658825        3.2760541037
  H        40.0051666240        6.9245586304        3.2021484901
  H        40.5693347164        4.7217997418        6.4382489314
  H        38.2076035129        4.2686276685        6.3633268152
  H        35.4003337015        7.4068929748        5.4912511159
  H        36.2487661154        7.5969327406        4.2830969389
  H        34.5406086932        7.8020796756        4.3063071054
  H        33.7051925118        4.4886094186        4.5166829974
  H        33.1353660217        6.0527361389        4.3880179833
  H        33.7876967782        5.4932111604        5.6722659287
  H        34.9971090096        4.6357695610        2.4227941909
  H        35.9641179523        5.8832632224        2.3389854037
  H        34.2992280624        6.1637272105        2.3325487797
  H        42.3087885101        6.5916807632        2.8292454629
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  H        42.5485564090        5.9069307970        6.7631045009
  S        44.7643951933        4.3714269949        2.4371622859
  N        38.8095458196        1.6081180942        1.8028415135
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  C        45.4270836326        2.0095090590        1.2130698026
  C        42.9412050071        2.5192991791        1.7987856177
  C        42.3479755762        1.6823188811        0.8472238140
  C        41.0177537815        1.4023186825        0.8449351301
  C        40.1276786915        1.8963612655        1.8020513984
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  C        45.2172289112        0.5467920783        1.5660170116
  C        46.8199931325        2.3700109901        1.6948844202
  C        45.4748082281        2.1932256855       -0.3352259220
  C        38.2200799362        0.7477716547        0.7907982743
  C        37.9085657185        2.1903629463        2.7636418380
  H        43.0141202202        1.2671338140        0.2460538475
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  H        37.1468430843        0.6161724256        0.8790399088
  H        38.6556941169       -0.1922375356        0.7271050561
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  H        37.9280743446        3.1924265370        2.7985861074
  H        38.0914433710        1.8940695304        3.7331037688
  S        49.3156061243        8.2714322968        5.4671653611
  N        55.2704357742        5.5081350173        4.8329849587
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  C        48.6529190289        5.9104448184        4.2430745759
  C        51.1388043260        6.4193231071        4.8288073945
  C        51.7320306796        5.5823156418        3.8772291375
  C        53.0622112884        5.3023886236        3.8750298595
  C        53.9523296682        5.7972956715        4.8320100650
  C        53.3546878180        6.6206496815        5.8057640722
  C        52.0474125862        6.8964397064        5.7682923968
  C        48.8627799724        4.4468421314        4.5960163095
  C        47.2600206089        6.2708921866        4.7249145091
  C        48.6051928348        6.0933347182        2.6947543619
  C        55.8599093430        4.6477976733        3.8207780096
  C        56.1714359020        6.0903622556        5.7936487963
  H        51.0658788153        5.1671334906        3.2760549532
  H        53.4452130333        4.7773962557        3.2020725025
  H        54.0093351230        6.9791993492        6.4382506696
  H        51.6476031088        7.4333740285        6.3633243930
  H        48.8403336028        4.2941075753        5.4912518239
  H        49.6887648869        4.1040694223        4.2830939164
  H        47.9805854771        3.8999031417        4.3062976802
  H        47.1451784613        7.2125106208        4.5166530037
  H        46.5753664416        5.6492613968        4.3880189460
  H        47.2276970093        6.2087888714        5.6722652300
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  H        49.4041175861        5.8177367824        2.3389850969
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  H        55.7487899003        5.1103009218        2.8292646381
  H        56.9331625002        4.5171658441        3.9090395286
  H        55.4243097720        3.7077641534        3.7571012113
  H        57.1029604687        5.7537590960        5.7175369338
  H        56.1519262301        7.0924257551        5.8285861855
  H        55.9885568185        5.7940696710        6.7631034917
  S        31.3243934489       -0.4704309142        2.4371642577
  N        25.3695616034        2.2928666641        1.8028524512
  C        30.8840327988        0.9920500993        1.8063485089
  C        31.9870860594        1.8905583106        1.2130737963
  C        29.5011957835        1.3816777109        1.7988031865
  C        28.9079682265        2.2186842398        0.8472300624
  C        27.5777916496        2.4986096258        0.8450276382
  C        26.6876718933        2.0037031659        1.8020080369
  C        27.2853124645        1.1803507935        2.7757622579
  C        28.5925882485        0.9045634233        2.7382845449
  C        31.7772394419        3.3541755251        1.5660142336
  C        33.3799772077        1.5301098734        1.6949122843
  C        32.0348075964        1.7076648205       -0.3352383778
  C        24.7800918255        3.1532037307        0.7907788727
  C        24.4685641280        1.7106368676        2.7636429678
  H        29.5741205097        2.6338663313        0.2460551817
  H        27.1947869693        3.0236037355        0.1720722903
  H        26.6306649793        0.8218005289        3.4082506871
  H        28.9923964122        0.3676263896        3.3333241126
  H        31.7996660762        3.5068923960        2.4612520166
  H        30.9512339911        3.6969292953        1.2530955966
  H        32.6593921506        3.9020762301        1.2763062690
  H        33.4948219215        0.5884905775        1.4866533654
  H        34.0646325407        2.1517376996        1.3580193259
  H        33.4123031529        1.5922109068        2.6422636175
  H        32.2028704942        0.7348494698       -0.6071888061
  H        31.2358830365        1.9832631469       -0.6910146593
  H        32.9007926577        2.2627449492       -0.6974568077
  H        24.8912099787        2.6906991316       -0.2007352932
  H        23.7068375938        3.2838341035        0.8790396451
  H        25.2156900598        4.0932355169        0.7271011965
  H        23.5370394207        2.0472409654        2.6875368600
  H        24.4880737386        0.7085743241        2.7985861456
  H        24.6514430105        2.0069301844        3.7331029346
  S         8.9956052169       11.2305745631        5.4671613955
  N        14.9504524382       13.9938810906        4.8329739511
  C         9.4359603959       12.6930633828        4.8363472825
  C         8.3329168756       13.5924925800        4.2430704153
  C        10.8187939425       13.0827004282        4.8287897851
  C        11.4120257251       13.9196791007        3.8772260144
  C        12.7422447482       14.1996800887        3.8749407082
  C        13.6323189117       13.7056392392        4.8320526086
  C        13.0347083953       12.8813943163        5.8057414146
  C        11.7274100567       12.6065227862        5.7683128005
  C         8.5427689306       15.0552054130        4.5960100293
  C         6.9400079251       13.2319883869        4.7248860840
  C         8.2851904288       13.4087740376        2.6947681384
  C        15.5399209015       14.8542274323        3.8207964089
  C        15.8514342155       13.4116372072        5.7936496231
  H        10.7458807695       14.3348658988        3.2760542077
  H        13.1251664392       14.7255584220        3.2021487433
  H        13.6893342883       12.5227999959        6.4382486505
  H        11.3276035534       12.0696276838        6.3633268920
  H         8.5203338688       15.2078929767        5.4912504980
  H         9.3687655538       15.3979326647        4.2830971288
  H         7.6606091607       15.6030795977        4.3063071932
  H         6.8251923668       12.2896099990        4.5166831547
  H         6.2553662925       13.8537356393        4.3880181518
  H         6.9076966677       13.2942109732        5.6722653824
  H         8.1171091770       12.4367700166        2.4227943164
  H         9.0841174982       13.6842630990        2.3389854544
  H         7.4192284766       13.9647270377        2.3325487198
  H        15.4287887170       14.3926814040        2.8292465678
  H        16.6131564850       14.9858275869        3.9090399349
  H        15.1043062171       15.7942370455        3.7571051003
  H        16.7829600690       13.7482412756        5.7175365102
  H        15.8319258831       12.4095742688        5.8285859942
  H        15.6685567442       13.7079302989        6.7631031855
  S        17.8843947605       12.1724254429        2.4371613345
  N        11.9295447421        9.4091179943        1.8028415972
  C        17.4440422331       10.7099369356        1.8063475239
  C        18.5470844241        9.8105083107        1.2130703383
  C        16.0612046466       10.3202987414        1.7987858352
  C        15.4679740819        9.4833197267        0.8472248791
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  H         4.0712342214       11.4979292600        7.3130957280
  H         5.7793918419       11.7030760654        7.3363063705
  H         6.6148218804        8.3894905693        7.5466533132
  H         7.1846326297        9.9527377385        7.4180193715
  H         6.5323031703        9.3932109322        8.7022636246
  H         5.3228703337        8.5358499548        5.4528112564
  H         4.3558834758        9.7842629689        5.3689853853
  H         6.0207923586       10.0637447931        5.3625431494
  H        -1.9887897958       10.4916985129        5.8592635787
  H        -3.1731637549       11.0848342247        6.9390396101
  H        -1.6643092608       11.8942365488        6.7871010908
  H        -3.3429615924        9.8482414068        8.7475371080
  H        -2.3919259884        8.5095727213        8.8585863360
  H        -2.2285565847        9.8079307127        9.7931044280
  S        35.8756050091       11.2305736380       11.5271616338
  N        41.8304520089       13.9938810588       10.8929740164
  C        36.3159603563       12.6930631635       10.8963473251
  C        35.2129166142       13.5924931366       10.3030714154
  C        37.6987938140       13.0827004463       10.8887880866
  C        38.2920241155       13.9196789421        9.9372260733
  C        39.6222452832       14.1996822645        9.9349379094
  C        40.5123206935       13.7056393908       10.8920529086
  C        39.9147097602       12.8813931243       11.8657431454
  C        38.6074078736       12.6065210216       11.8283141331
  C        35.4227691617       15.0552059352       10.6560100108
  C        33.8200073972       13.2319880873       10.7848861792
  C        35.1651911375       13.4087736795        8.7547677675
  C        42.4199209742       14.8542272587        9.8807979695
  C        42.7314343945       13.4116377290       11.8536481831
  H        37.6258804085       14.3348660222        9.3360540940
  H        40.0051667317       14.7255586832        9.2621484217
  H        40.5693346494       12.5227998400       12.4982489341
  H        38.2076034965       12.0696278631       12.4233269334
  H        35.4003337565       15.2078929825       11.5512508419
  H        36.2487659236       15.3979327362       10.3430970190
  H        34.5406086118       15.6030799973       10.3663071043
  H        33.7051924895       12.2896095202       10.5766831044
  H        33.1353660092       13.8537361586       10.4480179905
  H        33.7876967442       13.2942110232       11.7322656837
  H        34.9971090115       12.4367695913        8.4827942407
  H        35.9641178894       13.6842632547        8.3989853820
  H        34.2992278138       13.9647273736        8.3925487331
  H        42.3087884159       14.3926805553        8.8892451628
  H        43.4931581266       14.9858277821        9.9690398997
  H        41.9843054631       15.7942382535        9.8171048935
  H        43.6629614512       13.7482419133       11.7775367503
  H        42.7119254870       12.4095725234       11.8885861339
  H        42.5485564703       13.7079307236       12.8231044233
  S        44.7643951821       12.1724262389        8.4971619566
  N        38.8095451679        9.4091180474        7.8628416307
  C        44.3240422589       10.7099355598        7.8663470752
  C        45.4270835618        9.8105094022        7.2730698240
  C        42.9412044063       10.3202992958        7.8587860851
  C        42.3479755314        9.4833190165        6.9072237474
  C        41.0177537398        9.2033190117        6.9049355064
  C        40.1276800849        9.6973615617        7.8620513715
  C        40.7252877849       10.5216051491        8.8357404978
  C        42.0325935775       10.7964782468        8.7983090746
  C        45.2172288194        8.3477917869        7.6260170785
  C        46.8199934234       10.1710110857        7.7548843795
  C        45.4748079920        9.9942256812        5.7247734587
  C        38.2200798416        8.5487714137        6.8507980080
  C        37.9085654970        9.9913631203        8.8236420126
  H        43.0141202449        9.0681338077        6.3060538493
  H        40.6348335446        8.6774411588        6.2321484900
  H        40.0706654018       10.8802001565        9.4682489370
  H        42.4323968037       11.3333722902        9.3933268735
  H        45.2396664862        8.1951069055        8.5212521231
  H        44.3912334476        8.0050671921        7.3130968467
  H        46.0993923371        7.7999199107        7.3363069450
  H        46.9348072160       11.1133914385        7.5466828389
  H        47.5046347624        9.5492629876        7.4180177013
  H        46.8523030894       10.1087887295        8.7022663573
  H        45.6428912592       10.9662311555        5.4527942215
  H        44.6758817659        9.7187366774        5.3689854276
  H        46.3407729567        9.4382723679        5.3625485282
  H        38.3312113952        9.0103189088        5.8592459910
  H        37.1468428750        8.4171723664        6.9390399822
  H        38.6556942127        7.6087623825        6.7871050334
  H        36.9770395126        9.6547584528        8.7475366175
  H        37.9280743717       10.9934264764        8.8585861176
  H        38.0914432261        9.6950695707        9.7931037103
  S        49.3156062970       16.0724321757       11.5271654087
  N        55.2704359953       13.3091347218       10.8929847136
  C        49.7559662220       14.6099515695       10.8963485043
  C        48.6529186909       13.7114448939       10.3030743325
  C        51.1388055200       14.2203228270       10.8888073970
  C        51.7320306263       13.3833148032        9.9372280746
  C        53.0622126390       13.1033894033        9.9350313936
  C        53.9523274110       13.5982962193       10.8920100343
  C        53.3546886665       14.4216483455       11.8657626557
  C        52.0474130668       14.6974406595       11.8282938524
  C        48.8627802253       12.2478420202       10.6560164476
  C        47.2600204661       14.0718923372       10.7849145327
  C        48.6051930340       13.8943347044        8.7547538721
  C        55.8599094987       12.4487975074        9.8807782388
  C        56.1714361573       13.8913624812       11.8536491680
  H        51.0658786551       12.9681335669        9.3360550168
  H        53.4452129803       12.5783962077        9.2620721912
  H        54.0093350493       14.7801994299       12.4982507511
  H        51.6476028345       15.2343739048       12.4233243060
  H        48.8403335118       12.0951075077       11.5512520255
  H        49.6887651198       11.9050693534       10.3430937990
  H        47.9805852073       11.7009030898       10.3662976560
  H        47.1451784781       15.0135108903       10.5766529577
  H        46.5753663594       13.4502611368       10.4480188917
  H        47.2276970711       14.0097888017       11.7322653422
  H        48.4371290456       14.8671516991        8.4828111238
  H        49.4041176211       13.6187366981        8.3989852172
  H        47.7392061956       13.3392545269        8.3925427555
  H        55.7487898683       12.9113011099        8.8892642912
  H        56.9331626977       12.3181657954        9.9690395515
  H        55.4243096741       11.5087639941        9.8171011261
  H        57.1029606601       13.5547590106       11.7775369689
  H        56.1519262668       14.8934259321       11.8885861905
  H        55.9885568121       13.5950695710       12.8231035177
  S        31.3243936146        7.3305680338        8.4971650513
  N        25.3695620031       10.0938664104        7.8628523909
  C        30.8840325852        8.7930504789        7.8663486882
  C        31.9870860022        9.6915579248        7.2730733253
  C        29.5011961067        9.1826764148        7.8588041458
  C        28.9079669494       10.0196860206        6.9072287250
  C        27.5777915407       10.2996089863        6.9050284724
  C        26.6876713513        9.8047029355        7.8620087325
  C        27.2853133371        8.9813510387        8.8357613343
  C        28.5925861058        8.7055641375        8.7982838923
  C        31.7772395127       11.1551761274        7.6260144835
  C        33.3799775262        9.3311097950        7.7549123667
  C        32.0348077153        9.5086647050        5.7247611103
  C        24.7800922444       10.9542032159        6.8507792322
  C        24.4685648805        9.5116369633        8.8236425915
  H        29.5741207999       10.4348662838        6.3060550672
  H        27.1947871062       10.8246038019        6.2320724033
  H        26.6306652205        8.6228007559        9.4682506390
  H        28.9923968043        8.1686262970        9.3933242847
  H        31.7996660817       11.3078923202        8.5212519765
  H        30.9512338020       11.4979292737        7.3130955803
  H        32.6593922309       11.7030762602        7.3363062839
  H        33.4948217370        8.3894905282        7.5466533987
  H        34.0646326692        9.9527378463        7.4180193094
  H        33.4123031109        9.3932108579        8.7022637312
  H        32.2028704140        8.5358497988        5.4528113442
  H        31.2358831468        9.7842630222        5.3689853486
  H        32.9007925540       10.0637449005        5.3625431029
  H        24.8912098954       10.4916992687        5.8592649297
  H        23.7068377834       11.0848340768        6.9390396329
  H        25.2156899463       11.8942353698        6.7871012225
  H        23.5370396477        9.8482408658        8.7475367833
  H        24.4880736131        8.5095748715        8.8585861816
  H        24.6514429816        9.8079300709        9.7931026908
    1088
 i =        2, E =     -3365.8039661201
  S         8.9942832139        3.4201202631        5.4718034373
  N        14.9569759552        6.1969030973        4.8313595277
  C         9.4287132963        4.8953029722        4.8344883470
  C         8.3315444106        5.7907713559        4.2375052945
  C        10.8207965098        5.2868398981        4.8235345042
  C        11.4131366441        6.1103965025        3.8936260691
  C        12.7353988345        6.3812787865        3.8973645615
  C        13.6308026467        5.9033640658        4.8334999884
  C        13.0413927015        5.0958746364        5.7859606772
  C        11.7294074909        4.8217236339        5.7444202079
  C         8.5042028878        7.2267873652        4.5592031498
  C         6.9745731300        5.4399193638        4.7059580640
  C         8.2468596013        5.6120470357        2.7264338753
  C        15.5423971759        7.0381468235        3.8151104218
  C        15.8290932265        5.6226845810        5.7868628776
  H        10.7279937257        6.5504317293        3.2480018504
  H        13.1447161180        6.9579138319        3.1603327858
  H        13.7102139021        4.7042108488        6.4693641700
  H        11.3041029512        4.2288242248        6.4097786186
  H         8.5213513409        7.4137161605        5.5613316979
  H         9.4165434774        7.6209976526        4.2608734699
  H         7.6545966943        7.8088851695        4.2965868597
  H         6.8133338476        4.4432190706        4.5044546398
  H         6.2267003773        6.0775751117        4.3687223913
  H         6.9061155730        5.4967640111        5.7299341126
  H         8.1128867929        4.6078922227        2.4175628644
  H         9.1359271767        5.9030235440        2.3110630826
  H         7.4153856337        6.1691982573        2.3296433646
  H        15.4277556401        6.5897054054        2.8250539341
  H        16.6181348527        7.1838722960        3.9137637505
  H        15.0944845074        8.0121100509        3.7578618455
  H        16.8176966433        5.9579685544        5.7074941591
  H        15.8318697057        4.5738222735        5.8264759955
  H        15.6580134779        5.9148765804        6.7879958398
  S        17.8857170893        4.3808795893        2.4418036399
  N        11.9230044389        1.6041367486        1.8006772157
  C        17.4512948087        2.9056936985        1.8044909424
  C        18.5484599679        2.0102357343        1.2075026667
  C        16.0591989018        2.5141587396        1.7935177907
  C        15.4668732769        1.6905939037        0.8636191479
  C        14.1446068558        1.4197304119        0.8673714601
  C        13.2491908653        1.8976341854        1.8034748183
  C        13.8385979724        2.7051291042        2.7559468694
  C        15.1506049910        2.9792949624        2.7144624409
  C        18.3758000640        0.5742000490        1.5291204344
  C        19.9054135621        2.3610718774        1.6759788602
  C        18.6331207048        2.1889528563       -0.3035485611
  C        11.3375992643        0.7628371482        0.7850876447
  C        11.0509146764        2.1783097675        2.7568007578
  H        16.1520069611        1.2505679136        0.2180013330
  H        13.7352837106        0.8430856203        0.1303321924
  H        13.1697868288        3.0967889873        3.4393635631
  H        15.5758930833        3.5721705000        3.3797729691
  H        18.3586490711        0.3872827470        2.5313395799
  H        17.4634560265        0.1800024824        1.2308732670
  H        19.2254044408       -0.0078852444        1.2665872347
  H        20.0666658717        3.3577807052        1.4744544013
  H        20.6533000843        1.7234242253        1.3387223279
  H        19.9738843831        2.3042359870        2.6999324163
  H        18.7671136565        3.1931085304       -0.6124368213
  H        17.7440747988        1.8979773259       -0.7189363995
  H        19.4646151903        1.6318017523       -0.7003562819
  H        11.4522416173        1.2112899209       -0.2049503689
  H        10.2618659693        0.6171281784        0.8837639298
  H        11.7855156780       -0.2111125983        0.7278606572
  H        10.0623028924        1.8430317673        2.6774938540
  H        11.0481313867        3.2271769145        2.7964751861
  H        11.2219894533        1.8861220423        3.7579870839
  S        22.4342896598        8.2809136843        5.4718223952
  N        28.3969110800        5.5041652626        4.8314019381
  C        22.8687482704        6.8057766113        4.8344976196
  C        21.7715593261        5.9108901688        4.2375269559
  C        24.2608524411        6.4142595166        4.8236132321
  C        24.8531136119        5.5906075263        3.8936674506
  C        26.1753872420        5.3198876541        3.8975367920
  C        27.0708404890        5.7983473884        4.8333419590
  C        26.4812914749        6.6053206811        5.7860534270
  C        25.1693856701        6.8801328786        5.7443542455
  C        21.9442709292        4.4744884496        4.5592238959
  C        20.4146558916        6.2616987415        4.7060253083
  C        21.6869236185        6.0894207484        2.7263733845
  C        28.9823422252        4.6629758602        3.8150265940
  C        29.2690979676        6.0783159973        5.7868639529
  H        24.1679939850        5.1505679131        3.2480121484
  H        26.5848174927        4.7439997979        3.1601785386
  H        27.1502263016        6.9967916233        6.4693821438
  H        24.7441292492        7.4731472553        6.4097219047
  H        21.9613496034        4.2872830834        5.5613308419
  H        22.8565261571        4.0800131689        4.2608619421
  H        21.0944731317        3.8930218425        4.2965395700
  H        20.2532809994        7.2581917668        4.5043549602
  H        19.6666748874        5.6243870473        4.3687137930
  H        20.3461142458        6.2052383835        5.7299662129
  H        21.5529677996        7.0937761221        2.4176370633
  H        22.5758933408        5.7979790398        2.3110761553
  H        20.8552752544        5.5327124781        2.3296102690
  H        28.8677600493        5.1122054370        2.8251404085
  H        30.0581590484        4.5180922417        3.9137604294
  H        28.5345076625        3.6889043682        3.7578410101
  H        30.2576976261        5.7430329135        5.7074952486
  H        29.2718724473        7.1271772441        5.8264774584
  H        29.0980144859        5.7861240636        6.7879954461
  S         4.4457104422       -0.4799099322        2.4418195795
  N        -1.5169331927        2.2967957724        1.8007209331
  C         4.0112543141        0.9952326403        1.8045014302
  C         5.1084651041        1.8901265190        1.2075211495
  C         2.6191487028        1.3867373628        1.7935976639
  C         2.0268861461        2.2104041505        0.8636601327
  C         0.7046264588        2.4810952939        0.8675536497
  C        -0.1908395448        2.0026521142        1.8033167521
  C         0.3987103958        1.1956775218        2.7560330589
  C         1.7106130904        0.9208583908        2.7143864793
  C         4.9358375832        3.3266242931        1.5291021731
  C         6.4653295054        1.5393105110        1.6760457044
  C         5.1930583812        1.7115748173       -0.3036099175
  C        -2.1023446582        3.1380422104        0.7849995041
  C        -2.3890894193        1.7226874348        2.7568036505
  H         2.7120061905        2.6504323449        0.2180117694
  H         0.2951813046        3.0570025478        0.1301756990
  H        -0.2702267384        0.8042081810        3.4393826765
  H         2.1358699648        0.3278541548        3.3797216492
  H         4.9186473989        3.5137136434        2.5313321444
  H         4.0234703894        3.7209756353        1.2308731950
  H         5.7854068141        3.9088646864        1.2665837621
  H         6.6267194465        0.5428093499        1.4743555409
  H         7.2133248391        2.1766131751        1.3387140100
  H         6.5338855874        1.5957614074        2.6999616700
  H         5.3270315969        0.7072258224       -0.6123625652
  H         4.3041102992        2.0030197573       -0.7189228639
  H         6.0247231111        2.2682865234       -0.7003883160
  H        -1.9877637264        2.6888011278       -0.2048601482
  H        -3.1781555849        3.2829067024        0.8837608025
  H        -1.6545094313        4.1120948514        0.7278404046
  H        -3.3776961658        2.0579658272        2.6774946807
  H        -2.3918720485        0.6738269205        2.7964765560
  H        -2.2180119331        2.0148767238        3.7579852759
  S        35.8742831507        3.4201212091        5.4718026906
  N        41.8369755976        6.1969022574        4.8313592138
  C        36.3087162033        4.8953022939        4.8344893915
  C        35.2115439688        5.7907705605        4.2375028288
  C        37.7007939895        5.2868397171        4.8235374383
  C        38.2931413336        6.1103966449        3.8936266700
  C        39.6153957132        6.3812742171        3.8973697453
  C        40.5108039170        5.9033654481        4.8334987082
  C        39.9213854937        5.0958745472        5.7859590369
  C        38.6094166246        4.8217296961        5.7444150638
  C        35.3842031057        7.2267865841        4.5592041161
  C        33.8545745654        5.4399195273        4.7059584189
  C        35.1268586147        5.6120472157        2.7264349752
  C        42.4223965922        7.0381471411        3.8151069295
  C        42.7090921627        5.6226840832        5.7868683172
  H        37.6079942161        6.5504318326        3.2480019661
  H        40.0247159923        6.9579137654        3.1603329183
  H        40.5902128659        4.7042114225        6.4693632779
  H        38.1841022530        4.2288230183        6.4097799156
  H        35.4013516518        7.4137161496        5.5613300685
  H        36.2965421734        7.6209973109        4.2608738990
  H        34.5345973477        7.8088848867        4.2965869586
  H        33.6933337300        4.4432210186        4.5044550252
  H        33.1067013146        6.0775739675        4.3687228259
  H        33.7861153413        5.4967636956        5.7299325338
  H        34.9928870535        4.6078933610        2.4175632565
  H        36.0159265868        5.9030234235        2.3110632321
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  C        28.9068862029        2.2103997888        6.9236662896
  C        27.5846338064        2.4811030661        6.9275407431
  C        26.6891503902        2.0026557062        7.8633156321
  C        27.2787134848        1.1956671036        8.8160462314
  C        28.5906156919        0.9208624319        8.7743808838
  C        31.8158390751        3.3266235560        7.5891018786
  C        33.3453284951        1.5393116945        7.7360457501
  C        32.0730604890        1.7115749146        5.7563912714
  C        24.7776546220        3.1380417097        6.8450044247
  C        24.4909089399        1.7226898527        8.8167983684
  H        29.5920056094        2.6504327165        6.2780115702
  H        27.1751816808        3.0570009474        6.1901777330
  H        26.6097736082        0.8042086084        9.4993817212
  H        29.0158689536        0.3278538594        9.4397213137
  H        31.7986472066        3.5137133443        8.5913310593
  H        30.9034714630        3.7209754011        7.2908734583
  H        32.6654051809        3.9088640421        7.3265840544
  H        33.5067196468        0.5428107524        7.5343558402
  H        34.0933234714        2.1766117879        7.3987144619
  H        33.4138857605        1.5957610838        8.7599600850
  H        32.2070312714        0.7072268289        5.4476377243
  H        31.1841104217        2.0030197835        5.3410770781
  H        32.9047217898        2.2682858815        5.3596118650
  H        24.8922374157        2.6887983380        5.8551353115
  H        23.7018399998        3.2829072652        6.9437607220
  H        25.2254929501        4.1120986226        6.7878398122
  H        23.5023000382        2.0579675980        8.7374952561
  H        24.4881292770        0.6738204157        8.8564769195
  H        24.6619892963        2.0148785171        9.8179903846
  S         8.9942833612       11.2211216964       11.5318025211
  N        14.9569754683       13.9979031349       10.8913587775
  C         9.4287067647       12.6962978531       10.8944911436
  C         8.3315432298       13.5917703472       10.2975012253
  C        10.8208035529       13.0878417318       10.8835370963
  C        11.4131310256       13.9113972449        9.9536229369
  C        12.7354044019       14.1822812959        9.9573619557
  C        13.6308054457       13.7043648735       10.8935003611
  C        13.0413952927       12.8968744212       11.8459618679
  C        11.7294035481       12.6227202372       11.8044236183
  C         8.5042043567       15.0277890497       10.6192044796
  C         6.9745716063       13.2409184042       10.7659578347
  C         8.2468595223       13.4130478310        8.7864331953
  C        15.5423968890       14.8391458958        9.8751109833
  C        15.8290929146       13.4236852278       11.8468628574
  H        10.7279940578       14.3514312971        9.3080025630
  H        13.1447154035       14.7589130352        9.2203340640
  H        13.7102135230       12.5052110483       12.5293638130
  H        11.3041041524       12.0298261645       12.4697764611
  H         8.5213513379       15.2147162855       11.6213319453
  H         9.4165438582       15.4219974786       10.3208733899
  H         7.6545956169       15.6098851897       10.3565866068
  H         6.8133341209       12.2442195710       10.5644545968
  H         6.2267006592       13.8785750789       10.4287223892
  H         6.9061156197       13.2977641667       11.7899349111
  H         8.1128865004       12.4088913693        8.4775628830
  H         9.1359279043       13.7040237760        8.3710629854
  H         7.4153850711       13.9701984698        8.3896432267
  H        15.4277554940       14.3907055378        8.8850538809
  H        16.6181349596       14.9848723579        9.9737637589
  H        15.0944843917       15.8131103991        9.8178617527
  H        16.8176966970       13.7589685937       11.7674942025
  H        15.8318696948       12.3748216517       11.8864760222
  H        15.6580136020       13.7158765298       12.8479958982
  S        17.8857167164       12.1818782980        8.5018030072
  N        11.9230040163        9.4051366671        7.8606775595
  C        17.4512960939       10.7066941859        7.8644910788
  C        18.5484591264        9.8112368905        7.2675019142
  C        16.0591985084       10.3151589438        7.8535197559
  C        15.4668731554        9.4915934176        6.9236179412
  C        14.1446059898        9.2207324711        6.9273747715
  C        13.2491905491        9.6986336558        7.8634735158
  C        13.8385990484       10.5061279295        8.8159449914
  C        15.1506032108       10.7802932968        8.7744606682
  C        18.3757999126        8.3752000407        7.5891206298
  C        19.9054132625       10.1620723984        7.7359790974
  C        18.6331212616        9.9899529793        5.7564518253
  C        11.3376001205        8.5638374319        6.8450877296
  C        11.0509157597        9.9793082566        8.8168003614
  H        16.1520070358        9.0515679049        6.2780014045
  H        13.7352833419        8.6440851136        6.1903315388
  H        13.1697863112       10.8977893322        9.4993641515
  H        15.5758939624       11.3731718146        9.4397745488
  H        18.3586490566        8.1882827123        8.5913395718
  H        17.4634560710        7.9810024962        7.2908732935
  H        19.2254045320        7.7931147228        7.3265872147
  H        20.0666658227       11.1587803810        7.5344544447
  H        20.6533004537        9.5244239969        7.3987222234
  H        19.9738844494       10.1052359981        8.7599322947
  H        18.7671136544       10.9941083090        5.4475632044
  H        17.7440744705        9.6989771771        5.3410634735
  H        19.4646151539        9.4328018174        5.3596435657
  H        11.4522414100        9.0122893032        5.8550504633
  H        10.2618670822        8.4181282754        6.9437638964
  H        11.7855150097        7.5898886517        6.7878607413
  H        10.0623034584        9.6440321010        8.7374936759
  H        11.0481312394       11.0281773270        8.8564752260
  H        11.2219892717        9.6871222489        9.8179866154
  S        22.4342894219       16.0819131646       11.5318216226
  N        28.3969097273       13.3051656688       10.8914020692
  C        22.8687482403       14.6067773221       10.8944982146
  C        21.7715597902       13.7118897155       10.2975282412
  C        24.2608516917       14.2152599745       10.8836133353
  C        24.8531122982       13.3916074316        9.9536664343
  C        26.1753885016       13.1208859797        9.9575348275
  C        27.0708432630       13.5993470025       10.8933425744
  C        26.4812906606       14.4063214085       11.8460540645
  C        25.1693858809       14.6811329213       11.8043542495
  C        21.9442708749       12.2754883737       10.6192239021
  C        20.4146560565       14.0626990031       10.7660254695
  C        21.6869242061       13.8904207265        8.7863732414
  C        28.9823422860       12.4639757597        9.8750262192
  C        29.2690980474       13.8793154524       11.8468632574
  H        24.1679943159       12.9515682733        9.3080124431
  H        26.5848168516       12.5450004259        9.2201795115
  H        27.1502263997       14.7977915586       12.5293820503
  H        24.7441295042       15.2741468620       12.4697216219
  H        21.9613496446       12.0882832088       11.6213305679
  H        22.8565259711       11.8810132207       10.3208619946
  H        21.0944732611       11.6940217817       10.3565395626
  H        20.2532809339       15.0591918650       10.5643550055
  H        19.6666745931       13.4253867875       10.4287136273
  H        20.3461142284       14.0062384397       11.7899660955
  H        21.5529676660       14.8947765060        8.4776369475
  H        22.5758932643       13.5989790524        8.3710762123
  H        20.8552749434       13.3337123123        8.3896101860
  H        28.8677601647       12.9132052806        8.8851407315
  H        30.0581587804       12.3190923745        9.9737604319
  H        28.5345077743       11.4899045475        9.8178410735
  H        30.2576974346       13.5440331284       11.7674954125
  H        29.2718724737       14.9281775227       11.8864775403
  H        29.0980145059       13.5871240214       12.8479957119
  S         4.4457112342        7.3210884349        8.5018207313
  N        -1.5169293845       10.0977948639        7.8607206020
  C         4.0112515446        8.7962349001        7.8645009554
  C         5.1084655154        9.6911252602        7.2675190926
  C         2.6191530638        9.1877393579        7.8535959752
  C         2.0268857814       10.0114031485        6.9236614203
  C         0.7046269890       10.2820961574        6.9275525509
  C        -0.1908430102        9.8036537111        7.8633158791
  C         0.3987099985        8.9966766760        8.8160347705
  C         1.7106125107        8.7218558237        8.7743899121
  C         4.9358370390       11.1276242834        7.5891022163
  C         6.4653292694        9.3403109821        7.7360456232
  C         5.1930597547        9.5125754050        5.7563909000
  C        -2.1023453552       10.9390421742        6.8450007427
  C        -2.3890897371        9.5236878444        8.8168040996
  H         2.7120063889       10.4514323865        6.2780115978
  H         0.2951812387       10.8580022643        6.1901758082
  H        -0.2702261559        8.6052082065        9.4993822752
  H         2.1358686995        8.1288549915        9.4397199646
  H         4.9186473575       11.3147137236        8.5913322378
  H         4.0234706119       11.5219754763        7.2908732354
  H         5.7854070177       11.7098647086        7.3265837206
  H         6.6267194157        8.3438097980        7.5343555970
  H         7.2133242810        9.9776127033        7.3987141893
  H         6.5338856607        9.3967613173        8.7599612955
  H         5.3270316261        8.5082255867        5.4476375572
  H         4.3041096497        9.8040200376        5.3410769389
  H         6.0247228261       10.0692863991        5.3596116009
  H        -1.9877633893       10.4898006130        5.8551389852
  H        -3.1781558604       11.0839068555        6.9437607370
  H        -1.6545091085       11.9130954029        6.7878402350
  H        -3.3776966461        9.8589661339        8.7374946827
  H        -2.3918717799        8.4748262459        8.8564765291
  H        -2.2180120125        9.8158766825        9.8179851285
  S        35.8742837169       11.2211234361       11.5318021175
  N        41.8369776521       13.9979025771       10.8913590130
  C        36.3087109847       12.6962995753       10.8944900851
  C        35.2115438448       13.5917695761       10.2975005618
  C        37.7007987116       13.0878400212       10.8835398137
  C        38.2931408961       13.9113982772        9.9536239147
  C        39.6153979043       14.1822719653        9.9573736182
  C        40.5107992875       13.7043651236       10.8934984085
  C        39.9213863849       12.8968772204       11.8459559501
  C        38.6094159333       12.6227290693       11.8044163188
  C        35.3842028351       15.0277871826       10.6192042385
  C        33.8545740557       13.2409195018       10.7659580878
  C        35.1268574728       13.4130480606        8.7864349810
  C        42.4223964503       14.8391474533        9.8751059520
  C        42.7090927317       13.4236834262       11.8468682056
  H        37.6079944323       14.3514313417        9.3080022950
  H        40.0247161312       14.7589141561        9.2203324142
  H        40.5902133840       12.5052109893       12.5293637939
  H        38.1841024644       12.0298231098       12.4697794688
  H        35.4013515605       15.2147162320       11.6213306375
  H        36.2965425845       15.4219973791       10.3208737247
  H        34.5345975939       15.6098843146       10.3565869984
  H        33.6933337886       12.2442208647       10.5644548510
  H        33.1067014774       13.8785738533       10.4287228680
  H        33.7861153320       13.2977639002       11.7899332307
  H        34.9928870279       12.4088931488        8.4775631823
  H        36.0159269032       13.7040235082        8.3710631627
  H        34.2953871902       13.9701973857        8.3896434323
  H        42.3077564525       14.3907079841        8.8850584276
  H        43.4981304490       14.9848717277        9.9737638265
  H        41.9744868328       15.8131061089        9.8178623313
  H        43.6976925759       13.7589667384       11.7674936143
  H        42.7118705860       12.3748275653       11.8864756233
  H        42.5380146902       13.7158748791       12.8479908771
  S        44.7657157942       12.1818764125        8.5018018005
  N        38.8030045643        9.4051368548        7.8606771869
  C        44.3312899351       10.7066948793        7.8644914251
  C        45.4284608939        9.8112338434        7.2675037759
  C        42.9392051332       10.3151593662        7.8535189351
  C        42.3468629387        9.4915958982        6.9236242916
  C        41.0246194393        9.2207375837        6.9273789015
  C        40.1291910224        9.6986327887        7.8634722247
  C        40.7186120090       10.5061308875        8.8159455191
  C        42.0305910222       10.7802824812        8.7744500284
  C        45.2558045680        8.3752035997        7.5891201073
  C        46.7854081138       10.1620696902        7.7359795516
  C        45.5131262559        9.9899544369        5.7564547692
  C        38.2176013072        8.5638367856        6.8450853293
  C        37.9309167433        9.9793102672        8.8168027229
  H        43.0320054557        9.0515680699        6.2780014955
  H        40.6152825083        8.6440846253        6.1903306402
  H        40.0497866389       10.8977890420        9.4993637080
  H        42.4558945432       11.3731737472        9.4397769788
  H        45.2386483602        8.1882830848        8.5913359940
  H        44.3434584073        7.9810027126        7.2908740008
  H        46.1053994935        7.7931165545        7.3265882088
  H        46.9466666923       11.1587760732        7.5344554212
  H        47.5332973276        9.5244277923        7.3987236447
  H        46.8538849079       10.1052368565        8.7599271231
  H        45.6471122086       10.9941035744        5.4475639653
  H        44.6240759147        9.6989775255        5.3410635705
  H        46.3446104943        9.4328040944        5.3596443944
  H        38.3322410361        9.0122883182        5.8550523505
  H        37.1418680171        8.4181284912        6.9437640313
  H        38.6655139535        7.5898902137        6.7878609336
  H        36.9423038752        9.6440323231        8.7374933073
  H        37.9281308564       11.0281747437        8.8564750028
  H        38.1019890369        9.6871227751        9.8179850427
  S        49.3142909993       16.0819085353       11.5318191263
  N        55.2769150990       13.3051643096       10.8914018351
  C        49.7487578060       14.6067777937       10.8944981293
  C        48.6515593908       13.7118875864       10.2975308555
  C        51.1408444638       14.2152623791       10.8836154104
  C        51.7331229828       13.3916145010        9.9536784304
  C        53.0553701046       13.1208893626        9.9575351681
  C        53.9508400490       13.5993461148       10.8933401382
  C        53.3612722891       14.4063299585       11.8460600478
  C        52.0493994974       14.6811120672       11.8043315638
  C        48.8242665431       12.2754926157       10.6192229905
  C        47.2946620150       14.0626965327       10.7660261036
  C        48.5669192912       13.8904232770        8.7863765585
  C        55.8623410576       12.4639748062        9.8750255433
  C        56.1490982683       13.8793159461       11.8468634771
  H        51.0479953143       12.9515675197        9.3080113829
  H        53.4648182710       12.5449997268        9.2201786335
  H        54.0302268894       14.7977913989       12.5293819311
  H        51.6241266356       15.2741524226       12.4697280159
  H        48.8413504341       12.0882835952       11.6213265336
  H        49.7365227636       11.8810135232       10.3208630604
  H        47.9744786349       11.6940235787       10.3565406537
  H        47.1332800348       15.0591867374       10.5643561291
  H        46.5466776595       13.4253909450       10.4287152226
  H        47.2261138043       14.0062393697       11.7899603038
  H        48.4329695840       14.8947699678        8.4776379301
  H        49.4558907105       13.5989798284        8.3710765641
  H        47.7352800547       13.3337148377        8.3896111159
  H        55.7477601119       12.9132054265        8.8851406104
  H        56.9381599069       12.3190923318        9.9737606127
  H        55.4145080225       11.4899049286        9.8178411746
  H        57.1376983058       13.5440325360       11.7674953772
  H        56.1518722788       14.9281785581       11.8864775726
  H        55.9780143176       13.5871237865       12.8479963554
  S        31.3257098085        7.3210931527        8.5018182610
  N        25.3630654224       10.0977958523        7.8607214807
  C        30.8912509444        8.7962319696        7.8645016771
  C        31.9884646782        9.6911259606        7.2675198983
  C        29.4991500861        9.1877409992        7.8535959191
  C        28.9068907361       10.0113948404        6.9236702527
  C        27.5846312790       10.2821029921        6.9275414326
  C        26.6891569824        9.8036552500        7.8633138176
  C        27.2787104562        8.9966681059        8.8160460181
  C        28.5906211312        8.7218610204        8.7743814130
  C        31.8158378478       11.1276227439        7.5891018890
  C        33.3453278769        9.3403113690        7.7360459395
  C        32.0730598427        9.5125753525        5.7563919091
  C        24.7776543860       10.9390424737        6.8450034029
  C        24.4909081039        9.5236897105        8.8167987082
  H        29.5920055785       10.4514329036        6.2780112725
  H        27.1751814235       10.8580007385        6.1901778153
  H        26.6097734773        8.6052084412        9.4993818316
  H        29.0158681216        8.1288548383        9.4397204400
  H        31.7986471446       11.3147136721        8.5913310544
  H        30.9034720130       11.5219752900        7.2908736932
  H        32.6654055338       11.7098640974        7.3265840307
  H        33.5067198237        8.3438106539        7.5343556354
  H        34.0933237596        9.9776119430        7.3987144659
  H        33.4138859172        9.3967612563        8.7599601640
  H        32.2070312979        8.5082266796        5.4476375579
  H        31.1841109733        9.8040196901        5.3410772350
  H        32.9047217617       10.0692858481        5.3596117939
  H        24.8922375413       10.4897984313        5.8551350518
  H        23.7018399366       11.0839072367        6.9437608091
  H        25.2254930063       11.9130987788        6.7878398676
  H        23.5023001103        9.8589675910        8.7374953502
  H        24.4881292257        8.4748196669        8.8564769246
  H        24.6619893182        9.8158786971        9.8179907712
    1088
 i =        3, E =     -3367.4043923897
  S         8.9936343082        3.4111858509        5.4764485419
  N        14.9591725742        6.2026361158        4.8264864471
  C         9.4211135214        4.8958204829        4.8333851459
  C         8.3321811933        5.7859146443        4.2297248475
  C        10.8130089436        5.2879532143        4.8211509610
  C        11.4002284007        6.1147713236        3.8934864113
  C        12.7429691913        6.3857774114        3.8919831548
  C        13.6390738022        5.9062136157        4.8320079600
  C        13.0562332405        5.0987232310        5.7845503707
  C        11.7261159004        4.8217972113        5.7398261637
  C         8.5004762283        7.2233931545        4.5512893010
  C         6.9867929346        5.4385185122        4.7087098385
  C         8.2397681790        5.6131513525        2.7384616937
  C        15.5427791022        7.0326358653        3.8069718900
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  H        -1.9861066913       10.4858725384        5.8472785879
  H        -3.1836555168       11.0820596184        6.9501785577
  H        -1.6462867959       11.9282300266        6.7892225414
  H        -3.4044754825        9.8663804511        8.7257462136
  H        -2.3917737935        8.4454957014        8.8528755797
  H        -2.2047774416        9.8244454521        9.8436686629
  S        35.8736340098       11.2121876650       11.5364480262
  N        41.8391736766       14.0036350740       10.8864859188
  C        36.3011118079       12.6968188144       10.8933863970
  C        35.2121810234       13.5869126532       10.2897203491
  C        37.6930109459       13.0889566640       10.8811533731
  C        38.2802252785       13.9157696452        9.9534866341
  C        39.6229730899       14.1867781921        9.9519822782
  C        40.5190756172       13.7072139140       10.8920095943
  C        39.9362401433       12.8997254021       11.8445503471
  C        38.6061115062       12.6227950753       11.7998295469
  C        35.3804766153       15.0243917923       10.6112890665
  C        33.8667938619       13.2395186628       10.7687094185
  C        35.1197675538       13.4141522061        8.7984615776
  C        42.4227790055       14.8336349155        9.8669708896
  C        42.7039953717       13.4284234161       11.8496913862
  H        37.5979205041       14.3657289300        9.2816544328
  H        40.0354628779       14.7829649836        9.1904437562
  H        40.6034659022       12.4895242878       12.5572883720
  H        38.1663897263       11.9943317507       12.5122563223
  H        35.4029349037       15.2155560549       11.6673535362
  H        36.3228168652       15.4388356067       10.3041413191
  H        34.5210676471       15.6213745669       10.3412527206
  H        33.6803469597       12.2078235131       10.5533954497
  H        33.0847125181       13.8975259533       10.4104179590
  H        33.7853415597       13.3004887782       11.8327999710
  H        34.9887107594       12.3844418189        8.4746310208
  H        36.0468511844       13.7175883221        8.3501177772
  H        34.2860904391       13.9799753032        8.3850078200
  H        42.3060912291       14.3866879099        8.8771737538
  H        43.5036262499       14.9829885625        9.9801902300
  H        41.9662336406       15.8282652850        9.8192722655
  H        43.7244683094       13.7663813523       11.7557489840
  H        42.7117728279       12.3454900410       11.8828757773
  H        42.5247955045       13.7244356914       12.8737141546
  S        44.7663653082       12.1908115648        8.5064482676
  N        38.8007573577        9.3996060993        7.8551712018
  C        44.3388906376       10.7061715939        7.8633983885
  C        45.4278231673        9.8160964724        7.2597222949
  C        42.9469879549       10.3140553510        7.8511322260
  C        42.3597889010        9.4872196486        6.9234933575
  C        41.0170521318        9.2162211321        6.9219826025
  C        40.1209174964        9.6957759731        7.8619084314
  C        40.7037471477       10.5032648975        8.8145245511
  C        42.0338817692       10.7801801991        8.7698324569
  C        45.2595286622        8.3785975369        7.5812697093
  C        46.7731950754       10.1634768236        7.7387863829
  C        45.5202279782        9.9888527980        5.7684625445
  C        38.2171865891        8.5692936229        6.8368287987
  C        37.9360609628        9.9745261505        8.8195134957
  H        43.0420808958        9.0372694581        6.2516525531
  H        40.6045405465        8.6200402356        6.1604490316
  H        40.0365342309       10.9134754696        9.5272861330
  H        42.4736175960       11.4086798340        9.4822719512
  H        45.2370656397        8.1874510655        8.6373080540
  H        44.3171741811        7.9641600434        7.2741360451
  H        46.1189413643        7.7816177708        7.3112483323
  H        46.9596521213       11.1951649993        7.5233975196
  H        47.5552814510        9.5054796790        7.3804215784
  H        46.8546594885       10.1025109783        8.8028087441
  H        45.6512878605       11.0185541215        5.4446319917
  H        44.5931475563        9.6854115625        5.3201170611
  H        46.3539012574        9.4230302533        5.3550120334
  H        38.3338939969        9.0162879909        5.8471428549
  H        37.1363733785        8.4200130514        6.9501894999
  H        38.6737678134        7.5747197522        6.7892660502
  H        36.9155269581        9.6366192878        8.7257462469
  H        37.9282325659       11.0575026900        8.8528706058
  H        38.1152248619        9.6785530382        9.8436668158
  S        49.3136463184       16.0908857997       11.5364838966
  N        55.2790876624       13.2994615972       10.8865347477
  C        49.7411922147       14.6063234572       10.8934076889
  C        48.6522341839       13.7165101844       10.2897534882
  C        51.1330619526       14.2142019262       10.8812416439
  C        51.7201845424       13.3872688753        9.9536022809
  C        53.0629618348       13.1164563552        9.9521328812
  C        53.9590956663       13.5963512132       10.8918625921
  C        53.3761097203       14.4035682547       11.8446413330
  C        52.0460733304       14.6809545305       11.7997332075
  C        48.8205683450       12.2790589159       10.6113056112
  C        47.3069161916       14.0640716805       10.7687686378
  C        48.5598584988       13.8894323720        8.7984231648
  C        55.8626958784       12.4695747877        9.8668571496
  C        56.1440000055       13.8745861933       11.8496986937
  H        51.0379285456       12.9372741391        9.2816824062
  H        53.4755950536       12.5209073081        9.1902485573
  H        54.0434997899       14.8134946280       12.5573385579
  H        51.6064404075       15.3096049059       12.5121370386
  H        48.8429308001       12.0874520989       11.6673345042
  H        49.7627681972       11.8641936985       10.3041248785
  H        47.9608788342       11.6824684112       10.3411801483
  H        47.1202918939       15.0956691648       10.5532742778
  H        46.5246493674       13.4063809593       10.4103998913
  H        47.2253382380       14.0035087968       11.8328606987
  H        48.4288328620       14.9191447890        8.4747161750
  H        49.4867900146       13.5854254929        8.3501370129
  H        47.7259387648       13.3239003527        8.3849650848
  H        55.7460914455       12.9171530678        8.8773071714
  H        56.9436586397       12.3209384236        9.9801789726
  H        55.4062868358       11.4747828781        9.8192284060
  H        57.1644740403       13.5366171185       11.7557497125
  H        56.1517779580       14.9575149890       11.8828809018
  H        55.9647969626       13.5785649360       12.8737172417
  S        31.3263557343        7.3121204691        8.5064810610
  N        25.3608408109       10.1032969565        7.8552215862
  C        30.8988165089        8.7967021823        7.8634232973
  C        31.9878118432        9.6865343779        7.2597356718
  C        29.5069323317        9.1887874548        7.8512239981
  C        28.9198194747       10.0157446286        6.9236049672
  C        27.5770672760       10.2865425977        6.9221332784
  C        26.6808954083        9.8066608237        7.8617608042
  C        27.2638864074        8.9994402380        8.8146145426
  C        28.5939048986        8.7220738127        8.7697363007
  C        31.8195822972       11.1241212241        7.5812293721
  C        33.3330858543        9.3389302118        7.7388451492
  C        32.0801383538        9.5135604390        5.7684154535
  C        24.7772687749       10.9334976007        6.8367143083
  C        24.4960555568        9.5284636178        8.8195218111
  H        29.6020789621       10.4657301362        6.2516776583
  H        27.1644071047       10.8820890322        6.1602520200
  H        26.5964978876        8.5895049376        9.5273375940
  H        29.0335737586        8.0933747756        9.4821619279
  H        31.7970658023       11.3155336998        8.6372785105
  H        30.8772215636       11.5387871393        7.2741427978
  H        32.6789353117       11.7213301714        7.3112462653
  H        33.5197066307        8.3073352344        7.5232751441
  H        34.1153478567        9.9966182644        7.3804022976
  H        33.4146613264        9.3994934577        8.8028725325
  H        32.2111673464        8.4838538549        5.4447164934
  H        31.1532049082        9.8175762226        5.3201355324
  H        32.9140557007       10.0790952429        5.3549691899
  H        24.8938939957       10.4858712627        5.8472766031
  H        23.6963414297       11.0820599445        6.9501782870
  H        25.2337148613       11.9282322027        6.7892222433
  H        23.4755213078        9.8663818097        8.7257471560
  H        24.4882273224        8.4454924115        8.8528758951
  H        24.6752230410        9.8244463293        9.8436703544
    1088
 i =        4, E =     -3368.4938286592
  S         8.9933788964        3.3991964418        5.4831756821
  N        14.9710953338        6.2108303739        4.8221277612
  C         9.4081239220        4.8883813075        4.8338714350
  C         8.3351124344        5.7819419822        4.2245694011
  C        10.7991040353        5.2878617685        4.8209436620
  C        11.3958574890        6.1361667526        3.8810503371
  C        12.7394483784        6.3986600573        3.8716334314
  C        13.6482924658        5.9143487848        4.8227098084
  C        13.0675573897        5.0885650166        5.7971722853
  C        11.7262822960        4.8014639014        5.7610588806
  C         8.5064574287        7.2435313093        4.5585605836
  C         6.9652783196        5.4238797087        4.7273299020
  C         8.2411812410        5.6048050922        2.7247960609
  C        15.5439360356        7.0400446204        3.7912833352
  C        15.8364829000        5.6241790155        5.8091000069
  H        10.7062250994        6.5870908159        3.1782896402
  H        13.1696171958        7.0188227694        3.0845782429
  H        13.7379105214        4.6657993006        6.5385174783
  H        11.2688258761        4.1496242240        6.5056087398
  H         8.5240665818        7.4106477327        5.6635487971
  H         9.4709889764        7.6608139668        4.2190683479
  H         7.6275970469        7.8337998233        4.2561394846
  H         6.7809677210        4.3690415489        4.4795884852
  H         6.1882226152        6.1113949845        4.3275920717
  H         6.9065564986        5.5031143712        5.8249252954
  H         8.1032818305        4.5573822784        2.4151998562
  H         9.2016013410        5.9346167301        2.2613071783
  H         7.3958905232        6.1923541877        2.3203579443
  H        15.4228880503        6.5777125006        2.8008677471
  H        16.6291961229        7.1775464435        3.9313169017
  H        15.0768924187        8.0433956231        3.7614086003
  H        16.8729381388        5.9720175250        5.6763860066
  H        15.8310776695        4.5139020450        5.8154466821
  H        15.6226745473        5.9348033036        6.8454463933
  S        17.8866231321        4.4018020443        2.4531820675
  N        11.9086954685        1.5910255743        1.7898567818
  C        17.4718726994        2.9126084126        1.8039118586
  C        18.5448994549        2.0190625665        1.1945959998
  C        16.0809163597        2.5131547173        1.7908850354
  C        15.4841720641        1.6647988885        0.8510492239
  C        14.1406524630        1.4023214971        0.8416107405
  C        13.2316868758        1.8866394428        1.7924185276
  C        13.8123256925        2.7123562546        2.7671252834
  C        15.1537255090        2.9995181590        2.7310884250
  C        18.3735465961        0.5574651946        1.5285283945
  C        19.9147252671        2.3771118459        1.6974006397
  C        18.6387817138        2.1961872784       -0.3052190017
  C        11.3359305025        0.7607362392        0.7608203666
  C        11.0437070465        2.1766613288        2.7786042746
  H        16.1737815968        1.2139060994        0.1482886366
  H        13.7103938186        0.7821836483        0.0545789907
  H        13.1420953745        3.1351942097        3.5085002548
  H        15.6111577915        3.6513544381        3.4755908741
  H        18.3559340995        0.3903520896        2.6335404642
  H        17.4090077386        0.1401836105        1.1890618041
  H        19.2524128903       -0.0328063713        1.2261336729
  H        20.0990299700        3.4319420385        1.4495969374
  H        20.6917602549        1.6896188239        1.2976071764
  H        19.9734460821        2.2978809749        2.7949970580
  H        18.7767187503        3.2436226721       -0.6148026472
  H        17.6783959522        1.8663833968       -0.7686914223
  H        19.4841074280        1.6086487353       -0.7096408143
  H        11.4570529339        1.2231968464       -0.2293046241
  H        10.2507871214        0.6234529227        0.9013027257
  H        11.8031189623       -0.2424627288        0.7313862582
  H        10.0070698379        1.8289908281        2.6463685126
  H        11.0489348296        3.2870326535        2.7854290145
  H        11.2574145241        1.8661416591        3.8152519957
  S        22.4333972444        8.3019558882        5.4832445150
  N        28.4109936574        5.4902848219        4.8221776962
  C        22.8482267084        6.8128350681        4.8339076833
  C        21.7751935122        5.9194279243        4.2245738621
  C        24.2391246735        6.4133618883        4.8210216884
  C        24.8358019619        5.5648964906        3.8812150998
  C        26.1794156902        5.3026672919        3.8717191391
  C        27.0882545914        5.7870873992        4.8227067856
  C        26.5075085103        6.6127835203        5.7971801773
  C        25.1662590749        6.9001674858        5.7609879255
  C        21.9464735071        4.4578535460        4.5585601325
  C        20.4053745232        6.2776475561        4.7273773600
  C        21.6812297959        6.0967551401        2.7248049838
  C        28.9838600973        4.6612573170        3.7912035662
  C        29.2764806293        6.0768425658        5.8091205541
  H        24.1462557883        5.1139338742        3.1783722733
  H        26.6097892743        4.6829774716        3.0843219552
  H        27.1779548567        7.0352515951        6.5386047441
  H        24.7088958807        7.5522606997        6.5053999394
  H        21.9640577697        4.2904015943        5.6635036259
  H        22.9108936153        4.0402658677        4.2190425580
  H        21.0674193321        3.8680126336        4.2560671972
  H        20.2209467639        7.3325601459        4.4794315610
  H        19.6281515150        5.5904459610        4.3275900103
  H        20.3465584596        6.1988576866        5.8249948154
  H        21.5434666359        7.1441747207        2.4152848746
  H        22.6415225690        5.7664357313        2.2613196081
  H        20.8357368441        5.5095095960        2.3203284099
  H        28.8628671560        5.1240375132        2.8010116291
  H        30.0691983137        4.5243148315        3.9312843871
  H        28.5170054854        3.6577397662        3.7613216082
  H        30.3129348959        5.7289817661        5.6763829454
  H        29.2710915245        7.1871090352        5.8154597086
  H        29.0626782696        5.7661993390        6.8454525859
  S         4.4466065291       -0.5009358326        2.4532373979
  N        -1.5312062763        2.3098611338        1.7899052823
  C         4.0317847402        0.9882239894        1.8039509973
  C         5.1048802425        1.8816840468        1.1945838592
  C         2.6408997340        1.3876180560        1.7909649506
  C         2.0442073200        2.2361428020        0.8512133074
  C         0.7007034276        2.4983413972        0.8417064967
  C        -0.2082733223        2.0139260563        1.7924114188
  C         0.3724067461        1.1882902710        2.7671284615
  C         1.7137175165        0.9008666214        2.7310014574
  C         4.9336170087        3.3433027117        1.5284817933
  C         6.4746442223        1.5233662336        1.6974460392
  C         5.1987391021        1.7042533499       -0.3052131296
  C        -2.1039909139        3.1399606064        0.7607429506
  C        -2.3962870291        1.7243179426        2.7786251181
  H         2.7337531105        2.6870709609        0.1483695502
  H         0.2702198241        3.1180191144        0.0543195396
  H        -0.2979524159        0.7657536163        3.5085910628
  H         2.1710935014        0.2487540977        3.4753923722
  H         4.9159407004        3.5105949824        2.6334650765
  H         3.9691133402        3.7607023763        1.1890780987
  H         5.8123803027        3.9336891643        1.2261367718
  H         6.6590506903        0.4684551740        1.4494400032
  H         7.2518372028        2.2105402452        1.2976066539
  H         6.5334433830        1.6021482358        2.7950639620
  H         5.3365327356        0.6568174555       -0.6147166190
  H         4.2384771570        2.0345642783       -0.7686776841
  H         6.0442598937        2.2914864180       -0.7096743342
  H        -1.9829267875        2.6770533238       -0.2291605530
  H        -3.1892134719        3.2766850563        0.9012709333
  H        -1.6369949876        4.1433268143        0.7312996815
  H        -3.4329252471        2.0720088593        2.6463645830
  H        -2.3910800420        0.6139573064        2.7854420769
  H        -2.1825888524        2.0348552812        3.8152590162
  S        35.8733783061        3.3991968344        5.4831751583
  N        41.8510987860        6.2108301648        4.8221270216
  C        36.2881236910        4.8883810664        4.8338716275
  C        35.2151129684        5.7819414263        4.2245694231
  C        37.6790999549        5.2878603103        4.8209483591
  C        38.2758710808        6.1361696146        3.8810497758
  C        39.6194363760        6.3986522832        3.8716404569
  C        40.5282942652        5.9143511758        4.8227074553
  C        39.9475362293        5.0885629421        5.7971692039
  C        38.6063048343        4.8014759854        5.7610510211
  C        35.3864573389        7.2435307205        4.5585609836
  C        33.8452797662        5.4238797577        4.7273301609
  C        35.1211810141        5.6048048105        2.7247948312
  C        42.4239349918        7.0400439749        3.7912836037
  C        42.7164823678        5.6241788978        5.8091009896
  H        37.5862242178        6.5870917890        3.1782887123
  H        40.0496183568        7.0188246912        3.0845756608
  H        40.6179130298        4.6657977457        6.5385202481
  H        38.1488228273        4.1496193681        6.5056140189
  H        35.4040668203        7.4106475231        5.6635476281
  H        36.3509882712        7.6608138718        4.2190685177
  H        34.5075975580        7.8337992548        4.2561396592
  H        33.6609673226        4.3690424445        4.4795886245
  H        33.0682235463        6.1113942935        4.3275922577
  H        33.7865567223        5.5031141422        5.8249242827
  H        34.9832818881        4.5573830587        2.4152001765
  H        36.0816009794        5.9346166922        2.2613072602
  H        34.2758908626        6.1923542260        2.3203574101
  H        42.3028880806        6.5777131561        2.8008682395
  H        43.5091947123        7.1775463506        3.9313171512
  H        41.9568933865        8.0433941243        3.7614089839
  H        43.7529365619        5.9720166269        5.6763851198
  H        42.7110784509        4.5139041761        5.8154463638
  H        42.5026749582        5.9348028204        6.8454454685
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  C        33.3546432364        1.5233668268        7.7574463324
  C        32.0787401090        1.7042529921        5.7547867412
  C        24.7760080271        3.1399612657        6.8207422397
  C        24.4837112066        1.7243182266        8.8386239142
  H        29.6137546049        2.6870720806        6.2083680208
  H        27.1502202165        3.1180179193        6.1143205920
  H        26.5820481940        0.7657535707        9.5685903121
  H        29.0510940358        0.2487516577        9.5353937037
  H        31.7959406248        3.5105944875        8.6934641080
  H        30.8491141387        3.7607023387        7.2490781320
  H        32.6923799969        3.9336892646        7.2861366734
  H        33.5390508710        0.4684559460        7.5094401163
  H        34.1318363064        2.2105396499        7.3576065465
  H        33.4134436637        1.6021479334        8.8550630772
  H        32.2165326104        0.6568182245        5.4452838173
  H        31.1184776824        2.0345642335        5.2913224781
  H        32.9242596861        2.2914865044        5.3503254370
  H        24.8970738330        2.6770524848        5.8308394976
  H        23.6907844217        3.2766853901        6.9612706340
  H        25.2430063864        4.1433282306        6.7912992054
  H        23.4470724327        2.0720101192        8.7063654796
  H        24.4889215491        0.6139546482        8.8454423949
  H        24.6974113317        2.0348557967        9.8752596670
  S         8.9933774430       11.2001942482       11.5431762198
  N        14.9710941135       14.0118299080       10.8821275234
  C         9.4081242269       12.6893816860       10.8938721204
  C         8.3351113568       13.5829420774       10.2845686091
  C        10.7991055358       13.0888638142       10.8809445075
  C        11.3958483510       13.9371653875        9.9410491078
  C        12.7394575269       14.1996634824        9.9316300600
  C        13.6482928211       13.7153488155       10.8827106631
  C        13.0675677036       12.8895665790       11.8571736319
  C        11.7262733453       12.6024596206       11.8210630789
  C         8.5064575981       15.0445310409       10.6185607585
  C         6.9652775147       13.2248794052       10.7873294936
  C         8.2411807817       13.4058052205        8.7847939809
  C        15.5439366317       14.8410449198        9.8512829785
  C        15.8364836501       13.4251788440       11.8691005108
  H        10.7062255743       14.3880899556        9.2382909409
  H        13.1696165836       14.8198218748        9.1445797533
  H        13.7379099130       12.4667996902       12.5985166440
  H        11.2688273793       11.9506262413       12.5656063672
  H         8.5240665822       15.2116476755       11.7235494064
  H         9.4709897963       15.4618138699       10.2790682315
  H         7.6275964845       15.6347995328       10.3161395320
  H         6.7809676097       12.1700412775       10.5395882687
  H         6.1882218341       13.9123953716       10.3875918317
  H         6.9065568957       13.3041146846       11.8849255440
  H         8.1032814474       12.3583818343        8.4751996853
  H         9.2016022797       13.7356169907        8.3213069020
  H         7.3958896185       13.9933545495        8.3803572005
  H        15.4228877779       14.3787126752        8.8608677129
  H        16.6291959496       14.9785464745        9.9913168228
  H        15.0768924974       15.8443954557        9.8214085773
  H        16.8729380444       13.7730174718       11.7363861667
  H        15.8310776144       12.3149020217       11.8754466795
  H        15.6226746346       13.7358032778       12.9054464198
  S        17.8866230366       12.2028017241        8.5131817317
  N        11.9086946676        9.3920253200        7.8498570815
  C        17.4718726764       10.7136077622        7.8639116068
  C        18.5448995139        9.8200626798        7.2545959435
  C        16.0809162408       10.3141553352        7.8508874421
  C        15.4841709531        9.4657981349        6.9110481676
  C        14.1406530574        9.2033234876        6.9016130704
  C        13.2316869074        9.6876385479        7.8524168284
  C        13.8123291391       10.5133568652        8.8271249759
  C        15.1537216586       10.8005149031        8.7910857346
  C        18.3735465020        8.3584656083        7.5885283793
  C        19.9147250089       10.1781120709        7.7574005654
  C        18.6387819391        9.9971873793        5.7547807202
  C        11.3359309598        8.5617366223        6.8208206784
  C        11.0437073527        9.9776608871        8.8386041726
  H        16.1737812927        9.0149062643        6.2082890147
  H        13.7103935800        8.5831833907        6.1145786365
  H        13.1420949809       10.9361943713        9.5685004527
  H        15.6111584301       11.4523559570        9.5355928520
  H        18.3559340723        8.1913521681        8.6935403830
  H        17.4090078295        7.9411836151        7.2490618686
  H        19.2524127738        7.7681939103        7.2861337054
  H        20.0990300381       11.2329418767        7.5095969601
  H        20.6917602906        9.4906188294        7.3576071715
  H        19.9734460724       10.0988809678        8.8549969220
  H        18.7767187806       11.0446225420        5.4451972391
  H        17.6783958411        9.6673833126        5.2913084985
  H        19.4841074074        9.4096488263        5.3503590509
  H        11.4570528850        9.0241964958        5.8306956771
  H        10.2507882075        8.4244530422        6.9613028257
  H        11.8031186222        7.5585380196        6.7913863973
  H        10.0070707193        9.6299912183        8.7063681260
  H        11.0489347844       11.0880322752        8.8454289827
  H        11.2574144903        9.6671417160        9.8752517390
  S        22.4333965524       16.1029562296       11.5432437182
  N        28.4109929316       13.2912847630       10.8821773633
  C        22.8482264489       14.6138350019       10.8939080794
  C        21.7751936007       13.7204279652       10.2845742069
  C        24.2391249728       14.2143619899       10.8810211236
  C        24.8357999827       13.3658969130        9.9412144022
  C        26.1794175353       13.1036657630        9.9317174784
  C        27.0882556867       13.5880874816       10.8827075644
  C        26.5075081529       14.4137835699       11.8571801153
  C        25.1662593583       14.7011674910       11.8209876203
  C        21.9464735181       12.2588533782       10.6185602479
  C        20.4053745297       14.0786476568       10.7873774817
  C        21.6812301038       13.8977551621        8.7848054304
  C        28.9838601552       12.4622572767        9.8512036644
  C        29.2764808340       13.8778424707       11.8691205716
  H        24.1462562330       12.9149343610        9.2383725411
  H        26.6097885848       12.4839779573        9.1443229173
  H        27.1779549936       14.8362516264       12.5986047644
  H        24.7088960603       15.3532603227       12.5653998587
  H        21.9640578572       12.0914015540       11.7235035888
  H        22.9108935740       11.8412658284       10.2790425656
  H        21.0674193655       11.6690124765       10.3160671182
  H        20.2209467583       15.1335601466       10.5394316299
  H        19.6281514593       13.3914458336       10.3875899029
  H        20.3465582765       13.9998578028       11.8849948007
  H        21.5434665264       14.9451748869        8.4752849030
  H        22.6415225910       13.5674357084        8.3213196604
  H        20.8357368806       13.3105096640        8.3803286155
  H        28.8628672522       12.9250375127        8.8610116672
  H        30.0691980892       12.3253150390        9.9912844101
  H        28.5170055085       11.4587397995        9.8213217037
  H        30.3129347957       13.5299819853       11.7363830883
  H        29.2710915335       14.9881089691       11.8754597778
  H        29.0626783547       13.5671993964       12.9054524652
  S         4.4466067231        7.3000647468        8.5132380023
  N        -1.5312050718       10.1108607227        7.8499050148
  C         4.0317853462        8.7892231756        7.8639515255
  C         5.1048799331        9.6826840971        7.2545833126
  C         2.6409005192        9.1886206880        7.8509642697
  C         2.0442068556       10.0371425257        6.9112145602
  C         0.7007049956       10.2993423216        6.9017050118
  C        -0.2082748734        9.8149262695        7.8524122229
  C         0.3724053950        8.9892905293        8.8271290364
  C         1.7137190382        8.7018636070        8.7910052844
  C         4.9336168673       11.1443022787        7.5884815250
  C         6.4746438078        9.3243663414        7.7574458375
  C         5.1987398022        9.5052533014        5.7547860214
  C        -2.1039911432       10.9409605181        6.8207428230
  C        -2.3962874319        9.5253178363        8.8386251737
  H         2.7337531353       10.4880708444        6.2083694090
  H         0.2702198088       10.9190187248        6.1143193808
  H        -0.2979518757        8.5667534283        9.5685906894
  H         2.1710917135        8.0497549773        9.5353899446
  H         4.9159406499       11.3115947824        8.6934649067
  H         3.9691135136       11.5617021989        7.2490780568
  H         5.8123802832       11.7346890051        7.2861368176
  H         6.6590507851        8.2694555074        7.5094400480
  H         7.2518366970       10.0115399470        7.3576066591
  H         6.5334432209        9.4031481768        8.8550636356
  H         5.3365327910        8.4578176182        5.4452836222
  H         4.2384770621        9.8355644312        5.2913223445
  H         6.0442600269       10.0924865814        5.3503252449
  H        -1.9829264944       10.4780532677        5.8308397394
  H        -3.1892136646       11.0776851501        6.9612710439
  H        -1.6369948172       11.9443269390        6.7912995661
  H        -3.4329251599        9.8730091925        8.7063644874
  H        -2.3910796497        8.4149571413        8.8454420654
  H        -2.1825888954        9.8358553056        9.8752590189
  S        35.8733777826       11.2001969292       11.5431757104
  N        41.8511003000       14.0118301095       10.8821269790
  C        36.2881246450       12.6893820927       10.8938710802
  C        35.2151121579       13.5829415648       10.2845689170
  C        37.6790999196       13.0888603612       10.8809497949
  C        38.2758693525       13.9371696459        9.9410485688
  C        39.6194385337       14.1996509493        9.9316429365
  C        40.5282922363       13.7153518992       10.8827067353
  C        39.9475387315       12.8895643361       11.8571688273
  C        38.6063025127       12.6024759329       11.8210519118
  C        35.3864574072       15.0445301209       10.6185610167
  C        33.8452792310       13.2248797188       10.7873298686
  C        35.1211805268       13.4058047362        8.7847939995
  C        42.4239347311       14.8410438482        9.8512836552
  C        42.7164821029       13.4251791263       11.8691009300
  H        37.5862244328       14.3880910621        9.2382890183
  H        40.0496187734       14.8198250414        9.1445752926
  H        40.6179133388       12.4667976832       12.5985199589
  H        38.1488232917       11.9506190874       12.5656137309
  H        35.4040666799       15.2116473291       11.7235479958
  H        36.3509885723       15.4618138417       10.2790684117
  H        34.5075975972       15.6347986498       10.3161396110
  H        33.6609672086       12.1700422352       10.5395884257
  H        33.0682233153       13.9123942643       10.3875922139
  H        33.7865569518       13.3041144740       11.8849244698
  H        34.9832818357       12.3583831386        8.4751999230
  H        36.0816012346       13.7356167305        8.3213071648
  H        34.2758907457       13.9933543158        8.3803570387
  H        42.3028882112       14.3787133223        8.8608680905
  H        43.5091944437       14.9785462631        9.9913170863
  H        41.9568936070       15.8443938816        9.8214090418
  H        43.7529365022       13.7730163793       11.7363851401
  H        42.7110785612       12.3149043912       11.8754464974
  H        42.5026748572       13.7358029274       12.9054454023
  S        44.7666215261       12.2028003226        8.5131806254
  N        38.7886937839        9.3920249218        7.8498568117
  C        44.3518733856       10.7136086748        7.8639113256
  C        45.4248971589        9.8200632847        7.2545968958
  C        42.9609235686       10.3141590385        7.8508901468
  C        42.3641444521        9.4657956395        6.9110524616
  C        41.0206790581        9.2033336957        6.9016213326
  C        40.1116847995        9.6876359402        7.8524140538
  C        40.6923650609       10.5133624796        8.8271224277
  C        42.0336862761       10.8004960349        8.7910710859
  C        45.2535478750        8.3584664215        7.5885292248
  C        46.7947230085       10.1781108472        7.7574017806
  C        45.5187832313        9.9971883612        5.7547828923
  C        38.2159329129        8.5617369501        6.8208208752
  C        37.9237097612        9.9776610568        8.8386041700
  H        43.0537837393        9.0149041769        6.2082851992
  H        40.5903911230        8.5831803133        6.1145742634
  H        40.0220912673       10.9361966737        9.5685044633
  H        42.4911631262       11.4523633664        9.5356015611
  H        45.2359330779        8.1913525175        8.6935374074
  H        44.2890097128        7.9411839519        7.2490622681
  H        46.1324104520        7.7681939550        7.2861337122
  H        46.9790308516       11.2329387503        7.5095974927
  H        47.5717582733        9.4906213136        7.3576077559
  H        46.8534467450       10.0988816604        8.8549942695
  H        45.6567174843       11.0446199079        5.4451978939
  H        44.5583981271        9.6673837148        5.2913092836
  H        46.3641053337        9.4096493389        5.3503589285
  H        38.3370528133        9.0241962587        5.8306956797
  H        37.1307886242        8.4244533794        6.9613031616
  H        38.6831180873        7.5585383557        6.7913863956
  H        36.8870713543        9.6299912721        8.7063676163
  H        37.9289344480       11.0880315240        8.8454288110
  H        38.1374147333        9.6671418900        9.8752514589
  S        49.3133982272       16.1029534541       11.5432417344
  N        55.2909949751       13.2912847081       10.8821783349
  C        49.7282244963       14.6138351595       10.8939065309
  C        48.6551968101       13.7204291717       10.2845755164
  C        51.1191185690       14.2143676824       10.8810279647
  C        51.7158286882       13.3658957804        9.9412201540
  C        53.0593874861       13.1036757797        9.9317245596
  C        53.9682597344       13.5880833038       10.8827025917
  C        53.3874632995       14.4137942632       11.8571812262
  C        52.0463029960       14.7011366898       11.8209608813
  C        48.8264726478       12.2588548366       10.6185608735
  C        47.2853782963       14.0786465581       10.7873788435
  C        48.5612292937       13.8977562324        8.7848085974
  C        55.8638589117       12.4622575376        9.8512039733
  C        56.1564794001       13.8778420588       11.8691192626
  H        51.0262534061       12.9149318032        9.2383680657
  H        53.4897904526       12.4839756864        9.1443197665
  H        54.0579587719       14.8362540269       12.5986086899
  H        51.5888879493       15.3532727951       12.5654141972
  H        48.8440589595       12.0914019758       11.7235001197
  H        49.7908912215       11.8412659356       10.2790431540
  H        47.9474222020       11.6690128721       10.3160671767
  H        47.1009458595       15.1335564494       10.5394322467
  H        46.5081543361       13.3914490005       10.3875908401
  H        47.2265580433       13.9998585924       11.8849919340
  H        48.4234682924       14.9451716404        8.4752853635
  H        49.5215197174       13.5674363881        8.3213204391
  H        47.7157396567       13.3105105306        8.3803289734
  H        55.7428674183       12.9250376557        8.8610110210
  H        56.9491990473       12.3253148879        9.9912844210
  H        55.3970057039       11.4587392983        9.8213216780
  H        57.1929356703       13.5299814231       11.7363830857
  H        56.1510915290       14.9881100165       11.8754598208
  H        55.9426781421       13.5671992273       12.9054532303
  S        31.3266064434        7.3000655948        8.5132368661
  N        25.3487970499       10.1108595464        7.8499065717
  C        30.9117867292        8.7892239480        7.8639504212
  C        31.9848794997        9.6826836059        7.2545837653
  C        29.5208989224        9.1886215817        7.8509649060
  C        28.9242100694       10.0371376970        6.9112192457
  C        27.5807039882       10.2993462716        6.9016989613
  C        26.6717237016        9.8149272397        7.8524117099
  C        27.2524010953        8.9892863608        8.8271357597
  C        28.5937239180        8.7018678449        8.7909997062
  C        31.8136174595       11.1443016042        7.5884818777
  C        33.3546431300        9.3243664325        7.7574464050
  C        32.0787399334        9.5052529822        5.7547864700
  C        24.7760079010       10.9409618065        6.8207417276
  C        24.4837109607        9.5253179636        8.8386241717
  H        29.6137542567       10.4880716291        6.2083682736
  H        27.1502207429       10.9190169671        6.1143212318
  H        26.5820494680        8.5667541288        9.5685888690
  H        29.0510926661        8.0497533287        9.5353920440
  H        31.7959405001       11.3115948196        8.6934640284
  H        30.8491143902       11.5617023254        7.2490782697
  H        32.6923795016       11.7346884435        7.2861369347
  H        33.5390512607        8.2694559672        7.5094398678
  H        34.1318362095       10.0115395255        7.3576067172
  H        33.4134437675        9.4031481916        8.8550629307
  H        32.2165325915        8.4578183033        5.4452835745
  H        31.1184780134        9.8355642594        5.2913225023
  H        32.9242594473       10.0924863422        5.3503255385
  H        24.8970739783       10.4780526893        5.8308388856
  H        23.6907838011       11.0776856749        6.9612704143
  H        25.2430063591       11.9443286157        6.7912991816
  H        23.4470716930        9.8730101172        8.7063658523
  H        24.4889213067        8.4149538665        8.8454424680
  H        24.6974111217        9.8358558671        9.8752601509
    1088
 i =        5, E =     -3368.7789011130
  S         8.9904061673        3.3798897293        5.4933759020
  N        14.9898220583        6.2134291709        4.8280587361
  C         9.3997623304        4.8784587584        4.8339750374
  C         8.3056761245        5.7882665715        4.2300832202
  C        10.8267125037        5.2907549807        4.8322652249
  C        11.3480874289        6.1521043866        3.8713369318
  C        12.7765370142        6.4395644727        3.8260588173
  C        13.6358440296        5.9077720542        4.8252416503
  C        13.0909409009        5.0766337226        5.8119489702
  C        11.7050917033        4.7771024321        5.7787424348
  C         8.5185493565        7.2735880648        4.5827924223
  C         6.9378103810        5.4080802857        4.7512626805
  C         8.2555130683        5.6053514085        2.6900768702
  C        15.5519341084        7.0550743592        3.7713366718
  C        15.8601356189        5.6183151710        5.8336647001
  H        10.7079903758        6.6094979195        3.1293803401
  H        13.1731544260        7.0514837975        3.0436987736
  H        13.7438665530        4.6438640675        6.5810805287
  H        11.2556627965        4.1022164476        6.5636680802
  H         8.5253848016        7.4033266677        5.7092184228
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  C        36.2797612775       12.6794585645       10.8939770319
  C        35.1856778559       13.5892668946       10.2900818832
  C        37.7067315834       13.0917752945       10.8922462941
  C        38.2280185095       13.9530833712        9.9313493526
  C        39.6565928235       14.2405992777        9.8860240874
  C        40.5158496196       13.7087608117       10.8852586299
  C        39.9710456349       12.8776485588       11.8719611804
  C        38.5849899755       12.5780590760       11.8387705853
  C        35.3985498365       15.0745877346       10.6427903322
  C        33.8178108523       13.2090796907       10.8112620920
  C        35.1355140555       13.4063529576        8.7500791572
  C        42.4319394411       14.8560745803        9.8313367695
  C        42.7401382548       13.4193162581       11.8936617481
  H        37.5879976653       14.4104958816        9.1893839230
  H        40.0531444867       14.8524699027        9.1037155912
  H        40.6238508504       12.4448716664       12.6410660862
  H        38.1356794351       11.9032358019       12.6236461933
  H        35.4053846522       15.2043262434       11.7692201705
  H        36.3643799049       15.4881163672       10.2539642684
  H        34.5099562091       15.6439846110       10.2869055744
  H        33.6324763832       12.1426788039       10.5298033067
  H        33.0615088044       13.9130090491       10.3679329067
  H        33.7866132647       13.3050352866       11.9290509542
  H        34.9779360299       12.3328531127        8.4770573342
  H        36.1018865857       13.7497182628        8.2890207276
  H        34.2769323997       14.0009799771        8.3780789962
  H        42.2999031276       14.3721967671        8.8421098329
  H        43.5109459221       14.9734925626       10.0029028252
  H        41.9487940155       15.8596461506        9.8218383783
  H        43.7747764229       13.7732285558       11.7152558841
  H        42.7115976324       12.2993840377       11.8667617286
  H        42.4768291364       13.7442029428       12.9289940786
  S        44.7696022076       12.2221187875        8.5234087044
  N        38.7698396023        9.3905150527        7.8547918725
  C        44.3602527327       10.7235086329        7.8640145723
  C        45.4543167348        9.8137422308        7.2601056375
  C        42.9332298013       10.3112990247        7.8621507695
  C        42.4121914881        9.4498795274        6.9013201962
  C        40.9835052458        9.1623084230        6.8558754366
  C        40.1241079634        9.6943363576        7.8545797984
  C        40.6688752495       10.5251821279        8.8418322704
  C        42.0548819613       10.8247852737        8.8087150253
  C        45.2414398234        8.3284240028        7.6128399955
  C        46.8221560529       10.1938265319        7.7812862748
  C        45.5045456787        9.9966724166        5.7200746451
  C        38.2078315633        8.5466371872        6.8004287388
  C        37.9001254274        9.9834519016        8.8627408717
  H        43.0520298597        8.9924832771        6.1593742663
  H        40.5869176111        8.5505397077        6.0736989686
  H        40.0161103749       10.9581119166        9.6110362262
  H        42.5043054025       11.4997499417        9.5936666156
  H        45.2346157474        8.1986702255        8.7391830548
  H        44.2756167539        7.9148823755        7.2239529474
  H        46.1300549372        7.7590070589        7.2568930258
  H        47.0075218081       11.2603022569        7.4998267864
  H        47.5784883664        9.4899914521        7.3379556124
  H        46.8533904168       10.0979610372        8.8991085874
  H        45.6620563481       11.0701363207        5.4470561945
  H        44.5380711766        9.6532678923        5.2590115799
  H        46.3630472568        9.4020306192        5.3480834995
  H        38.3399039752        9.0305160358        5.8114398490
  H        37.1289356402        8.4294767957        6.9728128695
  H        38.6912646468        7.5431430213        6.7917862817
  H        36.8653071832        9.6297860024        8.6851596994
  H        37.9284149999       11.1033994069        8.8367212468
  H        38.1634668471        9.6586013762        9.8983290287
  S        49.3104377504       16.1223716998       11.5534837416
  N        55.3096569782       13.2887078847       10.8881914805
  C        49.7198014850       14.6238436496       10.8940213870
  C        48.6257218219       13.7140562998       10.2901534085
  C        51.1468001342       14.2115180786       10.8923496065
  C        51.6678909731       13.3500323502        9.9314949115
  C        53.0966855847       13.0628097873        9.8860751092
  C        53.9557887094       13.5944133049       10.8851920721
  C        53.4110626778       14.4258250210       11.8720516848
  C        52.0249800663       14.7254476720       11.8386935505
  C        48.8385618132       12.2288329757       10.6427558429
  C        47.2579062609       14.0945621847       10.8112668117
  C        48.5755828503       13.8972055065        8.7500831319
  C        55.8718771183       12.4472998350        9.8312858591
  C        56.1801256538       13.8837241072       11.8936928373
  H        51.0280388106       12.8925591344        9.1895344813
  H        53.4933187188       12.4512699302        9.1034505231
  H        54.0638715753       14.8582286347       12.6411557137
  H        51.5757683658       15.4005716225       12.6233506307
  H        48.8453655985       12.0987899428       11.7691811466
  H        49.8042406838       11.8150187642       10.2539135949
  H        47.9496935910       11.6596858102       10.2867976459
  H        47.0725390854       15.1609226281       10.5296338101
  H        46.5014129338       13.3907022296       10.3679464344
  H        47.2266249165       13.9988757709       11.9291174125
  H        48.4182137236       14.9706298543        8.4771605102
  H        49.5417588446       13.5534194676        8.2890352052
  H        47.7167417690       13.3028336627        8.3780605453
  H        55.7398447358       12.9314464199        8.8422278167
  H        56.9509272526       12.3302737625       10.0028466249
  H        55.3889820886       11.4436097209        9.8216926324
  H        57.2147506023       13.5297732843       11.7152508831
  H        56.1516229297       15.0036442934       11.8667901286
  H        55.9168351158       13.5588039492       12.9290100972
  S        31.3295761094        7.2806830389        8.5234803675
  N        25.3299829126       10.1123442116        7.8549196381
  C        30.9202660453        8.7792751027        7.8640578636
  C        32.0143281204        9.6890134576        7.2601583748
  C        29.4932033574        9.1913953264        7.8622732179
  C        28.9721727411       10.0530264383        6.9014744190
  C        27.5435523579       10.3402490754        6.8559341293
  C        26.6841189761        9.8085067540        7.8545041515
  C        27.2290668066        8.9772981996        8.8419197999
  C        28.6146955028        8.6778000355        8.8085774602
  C        31.8015097411       11.1743100144        7.6127886684
  C        33.3820822205        9.3085618508        7.7812878954
  C        32.0644931465        9.5057847528        5.7200758395
  C        24.7678958140       10.9559868970        6.8003783052
  C        24.4601414232        9.5195098944        8.8627685244
  H        29.6120119086       10.5104731232        6.1595094845
  H        27.1467276355       10.9517340651        6.0734170725
  H        26.5760595116        8.5447767843        9.6111479087
  H        29.0642487582        8.0024017350        9.5934191278
  H        31.7946387951       11.3042274404        8.7391209596
  H        30.8357047414       11.5879688256        7.2239422028
  H        32.6900943417       11.7438583026        7.2568648261
  H        33.5674503110        8.2421040584        7.4996545513
  H        34.1386114185       10.0123011728        7.3379723068
  H        33.4133793106        9.4041318829        8.8991662912
  H        32.2217784327        8.4323839797        5.4471709311
  H        31.0982020685        9.8495952394        5.2590255778
  H        32.9232426933       10.1001563884        5.3480432331
  H        24.8999621732       10.4718411789        5.8115577307
  H        23.6889529422       11.0727573406        6.9727563009
  H        25.2510764971       11.9596012011        6.7916405562
  H        23.4253294444        9.8732118561        8.6851551624
  H        24.4883892100        8.3995721689        8.8367506689
  H        24.7234607046        9.8443917946        9.8983472563
    1088
 i =        6, E =     -3369.0435002240
  S         8.9903545740        3.3784098636        5.4939139618
  N        14.9876459019        6.2126423837        4.8292829504
  C         9.4007943043        4.8761803471        4.8358431141
  C         8.3056122143        5.7899660959        4.2290233908
  C        10.8117483367        5.2893781969        4.8312479911
  C        11.3763788563        6.1659860948        3.8637907128
  C        12.7520621067        6.4355438893        3.8276882747
  C        13.6476308343        5.9151980297        4.8174624625
  C        13.0771905134        5.0655858820        5.8201340842
  C        11.7195625886        4.7631378930        5.8010214125
  C         8.5221640602        7.2792068642        4.5934208215
  C         6.9291790734        5.4041537477        4.7582925019
  C         8.2632513311        5.6048116232        2.6865623881
  C        15.5497773703        7.0548749011        3.7711563196
  C        15.8642955153        5.6185001627        5.8367094531
  H        10.7071825666        6.6142857532        3.1167194096
  H        13.1765760157        7.0637856917        3.0286927517
  H        13.7424001630        4.6404351174        6.5887750135
  H        11.2582613398        4.0988385194        6.5674036543
  H         8.5264810990        7.4017603480        5.7100936617
  H         9.4795754565        7.6919204382        4.1917009044
  H         7.6347443374        7.8455306457        4.2210921745
  H         6.7437341471        4.3414567051        4.4705872637
  H         6.1814052147        6.1072670022        4.3063921348
  H         6.9049680520        5.5026617507        5.8719117773
  H         8.0978974749        4.5309550334        2.4177020076
  H         9.2189139525        5.9491092510        2.2224589730
  H         7.3983021599        6.2013175563        2.3153201117
  H        15.4199066283        6.5715539991        2.7786644329
  H        16.6331173371        7.1723340367        3.9447286356
  H        15.0682854587        8.0608925200        3.7609016922
  H        16.8983438474        5.9699449554        5.6519181450
  H        15.8331735892        4.4991055234        5.8057909147
  H        15.5922715314        5.9432851625        6.8712697179
  S        17.8896556242        4.4225842482        2.4639532367
  N        11.8919316874        1.5905901076        1.7955172535
  C        17.4791980408        2.9248042881        1.8058800940
  C        18.5743834564        2.0110438763        1.1990588927
  C        16.0682279335        2.5116930221        1.8011493750
  C        15.5037722765        1.6349759573        0.8337571043
  C        14.1281609013        1.3653855615        0.7975470426
  C        13.2323466885        1.8860326669        1.7866766810
  C        13.8026567122        2.7351919092        2.7899652464
  C        15.1603383419        3.0376818312        2.7709550455
  C        18.3578277816        0.5217934682        1.5634557074
  C        19.9507961317        2.3967924459        1.7283322570
  C        18.6167736054        2.1962027460       -0.3434291008
  C        11.3299972199        0.7458657309        0.7401419685
  C        11.0159623933        2.1823089450        2.8057339154
  H        16.1728860993        1.1866706003        0.0866849735
  H        13.7034899593        0.7371917254       -0.0013768931
  H        13.1375695392        3.1605209118        3.5587019539
  H        15.6217011452        3.7021162495        3.5374080344
  H        18.3535194478        0.3992363480        2.6800640036
  H        17.4004259807        0.1090806031        1.1616935015
  H        19.2452548768       -0.0445300997        1.1910863690
  H        20.1362598474        3.4594987247        1.4406195840
  H        20.6985979603        1.6937199921        1.2764126601
  H        19.9750326197        2.2983314855        2.8419484379
  H        18.7820989210        3.2700429640       -0.6123015020
  H        17.6610669098        1.8518855829       -0.8075409320
  H        19.4816885445        1.5996868623       -0.7146808722
  H        11.4598361938        1.2290535303       -0.2522108485
  H        10.2467473785        0.6286252555        0.9145900680
  H        11.8117806916       -0.2601072002        0.7308488298
  H         9.9817356203        1.8310549130        2.6217665827
  H        11.0468235485        3.3016634861        2.7757523337
  H        11.2881223679        1.8574401329        3.8404164943
  S        22.4303910167        8.3228721580        5.4940257022
  N        28.4275294803        5.4884498595        4.8293976050
  C        22.8408419206        6.8251374120        4.8359001883
  C        21.7456567453        5.9113836678        4.2290864194
  C        24.2517751409        6.4118903185        4.8313021112
  C        24.8163305996        5.5351845690        3.8639706897
  C        26.1920760517        5.2658114485        3.8276390294
  C        27.0875517916        5.7860708662        4.8175534663
  C        26.5171929226        6.6358003142        5.8201132618
  C        25.1596307858        6.9383566433        5.8009645456
  C        21.9621207261        4.4221962709        4.5933839830
  C        20.3692493757        6.2974811318        4.7582922062
  C        21.7032969869        6.0966934187        2.6865884884
  C        28.9897294628        4.6465235576        3.7711204071
  C        29.3042726095        6.0825513282        5.8367520650
  H        24.1472028553        5.0867665186        3.1168682380
  H        26.6167361922        4.6379610455        3.0284545991
  H        27.1824456214        7.0607048723        6.5888967109
  H        24.6983417682        7.6029585916        6.5671092466
  H        21.9664570412        4.2993775074        5.7100469616
  H        22.9194328083        4.0092312813        4.1916387787
  H        21.0744927705        3.8561183351        4.2209894408
  H        20.1838207218        7.3601431001        4.4704149351
  H        19.6213229561        5.5944316840        4.3064215784
  H        20.3449816411        6.1992342611        5.8719607806
  H        21.5381913725        7.1705454811        2.4178018059
  H        22.6587920419        5.7520476788        2.2224662033
  H        20.8381191036        5.5004937400        2.3153090363
  H        28.8598339942        5.1300693893        2.7787672207
  H        30.0731034679        4.5294061416        3.9446676839
  H        28.5084817801        3.6403808499        3.7607429568
  H        30.3383153937        5.7310556078        5.6519102443
  H        29.2732019929        7.2019353999        5.8058251957
  H        29.0322789673        5.7577238942        6.8712948214
  S         4.4496283464       -0.5218053364        2.4640299103
  N        -1.5479516032        2.3103100227        1.7956257785
  C         4.0391948167        0.9759660224        1.8059392359
  C         5.1343984955        1.8896948912        1.1991027350
  C         2.6282268512        1.3890473932        1.8012090316
  C         2.0638313907        2.2658632373        0.8339263034
  C         0.6881358659        2.5352570412        0.7975025677
  C        -0.2075897446        2.0147066762        1.7867589315
  C         0.3626621209        1.1654133431        2.7899490341
  C         1.7202810464        0.8628101436        2.7709110134
  C         4.9179083509        3.3789435122        1.5634035103
  C         6.5107507398        1.5035995545        1.7283253340
  C         5.1767406350        1.7043102629       -0.3434102334
  C        -2.1099536783        3.1547356078        0.7401045920
  C        -2.4240122519        1.7186408212        2.8057754960
  H         2.7328705203        2.7142810809        0.0868299955
  H         0.2633241391        3.1630700468       -0.0016254339
  H        -0.3024793586        0.7403375085        3.5588277618
  H         2.1816175088        0.1980968192        3.5371051279
  H         4.9135472269        3.5016476849        2.6800085002
  H         3.9605091562        3.7917568934        1.1616745580
  H         5.8053046503        3.9453817221        1.1910528002
  H         6.6961617359        0.4409128143        1.4404440679
  H         7.2587166582        2.2065911866        1.2764435645
  H         6.5350203405        1.6017790538        2.8419972351
  H         5.3418036703        0.6304584166       -0.6121863761
  H         4.2211921168        2.0489599657       -0.8075328293
  H         6.0418823953        2.3005060561       -0.7147174700
  H        -1.9800914289        2.6713227541       -0.2521091599
  H        -3.1932393905        3.2716334703        0.9145307466
  H        -1.6284146311        4.1608362372        0.7306901643
  H        -3.4582345476        2.0699446988        2.6217578578
  H        -2.3932047510        0.5992945718        2.7757868691
  H        -2.1518830677        2.0435513790        3.8404442289
  S        35.8703534794        3.3784100329        5.4939137368
  N        41.8676541023        6.2126424062        4.8292837745
  C        36.2807894593        4.8761796391        4.8358429902
  C        35.1856121844        5.7899657709        4.2290235572
  C        37.6917398598        5.2893733199        4.8312509184
  C        38.2563706039        6.1659900797        3.8637839504
  C        39.6320680028        6.4355428513        3.8276923602
  C        40.5276407512        5.9152025294        4.8174588291
  C        39.9571879237        5.0655814131        5.8201387720
  C        38.5995594256        4.7631297063        5.8010331373
  C        35.4021644140        7.2792071380        4.5934195050
  C        33.8091793155        5.4041535106        4.7582917934
  C        35.1432521500        5.6048119167        2.6865627757
  C        42.4297781463        7.0548735197        3.7711577717
  C        42.7442956244        5.6185020016        5.8367053285
  H        37.5871795067        6.6142876970        3.1167162030
  H        40.0565798478        7.0637915228        3.0286846808
  H        40.6224046843        4.6404330102        6.5887795693
  H        38.1382633000        4.0988425518        6.5673987393
  H        35.4064809465        7.4017602478        5.7100955300
  H        36.3595765842        7.6919209200        4.1917004675
  H        34.5147428417        7.8455309106        4.2210918466
  H        33.6237339003        4.3414550631        4.4705867831
  H        33.0614056061        6.1072679147        4.3063917056
  H        33.7849688923        5.5026618518        5.8719136658
  H        34.9778970440        4.5309532562        2.4177012972
  H        36.0989153274        5.9491095537        2.2224583898
  H        34.2783013612        6.2013184821        2.3153194283
  H        42.2999060509        6.5715526800        2.7786615765
  H        43.5131212549        7.1723346418        3.9447289069
  H        41.9482837667        8.0608953373        3.7609019673
  H        43.7783479223        5.9699459715        5.6519177521
  H        42.7131736498        4.4991012651        5.8057912440
  H        42.4722709802        5.9432864129        6.8712736205
  S        44.7696547500        4.4225861693        2.4639537698
  N        38.7719317332        1.5905892338        1.7955183012
  C        44.3592045309        2.9248051325        1.8058802841
  C        45.4543838503        2.0110448600        1.1990595276
  C        42.9482430010        2.5117024789        1.8011555943
  C        42.3837896229        1.6349674910        0.8337440705
  C        41.0081455822        1.3653883766        0.7975566351
  C        40.1123243235        1.8860215677        1.7866685951
  C        40.6826653237        2.7352004434        2.7899742878
  C        42.0403410492        3.0377002482        2.7709786848
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  H        33.5761618518        0.4409115498        7.5004436118
  H        34.1387176437        2.2065925494        7.3364425856
  H        33.4150208978        1.6017792234        8.9019991626
  H        32.2218042846        0.6304566367        5.4478131917
  H        31.1011916698        2.0489601104        5.2524669899
  H        32.9218839293        2.3005070151        5.3452820490
  H        24.8999082740        2.6713238992        5.8078931040
  H        23.6867642058        3.2716334049        6.9745297231
  H        25.2515841073        4.1608334333        6.7906901102
  H        23.4217679242        2.0699432613        8.6817586506
  H        24.4867951849        0.5992987398        8.8357870109
  H        24.7281157786        2.0435502406        9.9004406332
  S         8.9903543988       11.1794104538       11.5539135999
  N        14.9876455869       14.0136424922       10.8892826976
  C         9.4007958264       12.6771808920       10.8958429218
  C         8.3056129555       13.5909660005       10.2890236350
  C        10.8117522523       13.0903795737       10.8912472767
  C        11.3763859485       13.9669859683        9.9237932276
  C        12.7520552184       14.2365442324        9.8876851901
  C        13.6476240625       13.7161950811       10.8774642784
  C        13.0771938473       12.8665880028       11.8801328046
  C        11.7195614479       12.5641424389       11.8610158524
  C         8.5221637124       15.0802064297       10.6534204512
  C         6.9291793507       13.2051543000       10.8182924375
  C         8.2632512894       13.4058116829        8.7465634266
  C        15.5497778839       14.8558752023        9.8311560512
  C        15.8642958974       13.4194998228       11.8967097269
  H        10.7071841844       14.4152842571        9.1767218766
  H        13.1765743004       14.8647827390        9.0886963900
  H        13.7423991442       12.4414356220       12.6487736091
  H        11.2582608269       11.8998362738       12.6274066041
  H         8.5264811393       15.2027600954       11.7700932666
  H         9.4795749654       15.4929200779       10.2517011664
  H         7.6347447699       15.6465303997       10.2810924142
  H         6.7437337834       12.1424565383       10.5305872338
  H         6.1814047899       13.9082668680       10.3663921677
  H         6.9049681268       13.3036617947       11.9319110050
  H         8.0978973541       12.3319553496        8.4777015431
  H         9.2189135811       13.7501091493        8.2824586825
  H         7.3983021837       14.0023174573        8.3753194533
  H        15.4199065529       14.3725539994        8.8386644436
  H        16.6331174969       14.9733341262       10.0047284141
  H        15.0682854889       15.8618924114        9.8209018206
  H        16.8983441872       13.7709449531       11.7119182750
  H        15.8331736156       12.3001057059       11.8657909353
  H        15.5922715450       13.7442851762       12.9312696630
  S        17.8896555968       12.2235844775        8.5239530742
  N        11.8919319367        9.3915904008        7.8555175762
  C        17.4791979746       10.7258039443        7.8658800033
  C        18.5743835756        9.8120437941        7.2590589935
  C        16.0682290287       10.3126955891        7.8611518423
  C        15.5037717718        9.4359734982        6.8937544661
  C        14.1281615812        9.1663866415        6.8575479254
  C        13.2323451138        9.6870308821        7.8466749725
  C        13.8026571564       10.5361938882        8.8499678082
  C        15.1603404835       10.8386830757        8.8309565472
  C        18.3578277738        8.3227932668        7.6234556273
  C        19.9507963640       10.1977920931        7.7883321274
  C        18.6167731988        9.9972026019        5.7165708255
  C        11.3299973993        8.5468657495        6.8001417441
  C        11.0159623336        9.9833093488        8.8657338344
  H        16.1728860667        8.9876708739        6.1466852217
  H        13.7034893898        8.5381908854        6.0586219450
  H        13.1375691321       10.9615208904        9.6187019395
  H        15.6216996751       11.5031143755        9.5974062651
  H        18.3535194336        8.2002365172        8.7400639800
  H        17.4004259729        7.9100806439        7.2216934910
  H        19.2452548825        7.7564700277        7.2510863497
  H        20.1362599311       11.2604990062        7.5006195096
  H        20.6985977605        9.4947201187        7.3364126849
  H        19.9750325254       10.0993314925        8.9019484947
  H        18.7820989539       11.0710431464        5.4476983339
  H        17.6610670575        9.6528855929        5.2524590678
  H        19.4816886979        9.4006868169        5.3453190168
  H        11.4598363275        9.0300537935        5.8077887518
  H        10.2467466619        8.4296252547        6.9745903136
  H        11.8117811164        7.5408921664        6.7908488973
  H         9.9817352294        9.6320547467        8.6817663550
  H        11.0468237014       11.1026634986        8.8357522961
  H        11.2881224930        9.6584399272        9.9004169022
  S        22.4303907368       16.1238723345       11.5540253316
  N        28.4275296584       13.2894495421       10.8893972179
  C        22.8408420026       14.6261373993       10.8958999699
  C        21.7456565990       13.7123835965       10.2890862696
  C        24.2517758256       14.2128900019       10.8913013646
  C        24.8163329320       13.3361846625        9.9239711340
  C        26.1920738533       13.0668113784        9.8876381089
  C        27.0875503277       13.5870717728       10.8775542427
  C        26.5171939095       14.4367992894       11.8801122350
  C        25.1596301279       14.7393568732       11.8609643656
  C        21.9621206588       12.2231963595       10.6533839326
  C        20.3692491835       14.0984809192       10.8182921464
  C        21.7032967306       13.8976935644        8.7465884625
  C        28.9897296587       12.4475235903        9.8311205519
  C        29.3042725331       13.8835515835       11.8967522258
  H        24.1472030123       12.8877667962        9.1768683008
  H        26.6167358562       12.4389615331        9.0884554932
  H        27.1824456296       14.8617049254       12.6488968062
  H        24.6983417992       15.4039585424       12.6271093551
  H        21.9664570688       12.1003773419       11.7700471348
  H        22.9194328977       11.8102312380       10.2516387491
  H        21.0744928019       11.6571182828       10.2809894311
  H        20.1838207168       15.1611431002       10.5304149356
  H        19.6213231108       13.3954317530       10.3664216089
  H        20.3449814994       14.0002343079       11.9319609249
  H        21.5381914438       14.9715452477        8.4778020378
  H        22.6587921027       13.5530476765        8.2824663047
  H        20.8381193550       13.3014939006        8.3753093317
  H        28.8598339671       12.9310694388        8.8387671427
  H        30.0731035412       12.3304061507       10.0046676760
  H        28.5084817339       11.4413807557        9.8207430095
  H        30.3383156346       13.5320555714       11.7119102058
  H        29.2732019664       15.0029353516       11.8658251845
  H        29.0322789525       13.5587238761       12.9312948120
  S         4.4496286661        7.2791947281        8.5240301004
  N        -1.5479521367       10.1113102749        7.8556257880
  C         4.0391945317        8.7769661876        7.8659396162
  C         5.1343985044        9.6906950161        7.2591028114
  C         2.6282270215        9.1900492546        7.8612066348
  C         2.0638328559       10.0668613567        6.8939292676
  C         0.6881343619       10.3362576209        6.8575021846
  C        -0.2075883306        9.8157053307        7.8467607187
  C         0.3626622866        8.9664147366        8.8499472909
  C         1.7202783337        8.6638121788        8.8309096521
  C         4.9179085551       11.1799435896        7.6234035003
  C         6.5107508435        9.3045992769        7.7883253715
  C         5.1767400131        9.5053104324        5.7165898817
  C        -2.1099537991       10.9557357154        6.8001046965
  C        -2.4240119661        9.5196407673        8.8657752230
  H         2.7328711286       10.5152813122        6.1468291876
  H         0.2633243340       10.9640696691        6.0583746112
  H        -0.3024795170        8.5413371908        9.6188278159
  H         2.1816187740        7.9990942191        9.5971074193
  H         4.9135471736       11.3026474023        8.7400082882
  H         3.9605089393       11.5927569364        7.2216744037
  H         5.8053045717       11.7463815360        7.2510527923
  H         6.6961617701        8.2419126420        7.5004439687
  H         7.2587167821       10.0075914761        7.3364433281
  H         6.5350200762        9.4027791106        8.9019972719
  H         5.3418038115        8.4314581743        5.4478133863
  H         4.2211924020        9.8499599561        5.2524670415
  H         6.0418827051       10.1015062033        5.3452821770
  H        -1.9800914052       10.4723227361        5.8078908514
  H        -3.1932391685       11.0726334648        6.9745306826
  H        -1.6284146883       11.9618360185        6.7906901985
  H        -3.4582344929        9.8709447074        8.6817578032
  H        -2.3932047362        8.4002947219        8.8357869174
  H        -2.1518830697        9.8445513799        9.9004441982
  S        35.8703532939       11.1794104425       11.5539137391
  N        41.8676535712       14.0136419294       10.8892841566
  C        36.2807894331       12.6771797035       10.8958431732
  C        35.1856126066       13.5909655559       10.2890237945
  C        37.6917404770       13.0903724249       10.8912522336
  C        38.2563719164       13.9669913060        9.9237829579
  C        39.6320664230       14.2365426841        9.8876919175
  C        40.5276404745       13.7162029261       10.8774583836
  C        39.9571888480       12.8665805817       11.8801408106
  C        38.5995586956       12.5641310895       11.8610314743
  C        35.4021645826       15.0802072560       10.6534195365
  C        33.8091795706       13.2051534891       10.8182919262
  C        35.1432525305       13.4058120038        8.7465629498
  C        42.4297781263       14.8558736212        9.8311573980
  C        42.7442957760       13.4195019880       11.8967055720
  H        37.5871800603       14.4152867973        9.1767169388
  H        40.0565797518       14.8647912895        9.0886848784
  H        40.6224041409       12.4414333836       12.6487786519
  H        38.1382636735       11.8998422910       12.6273992137
  H        35.4064809001       15.2027599230       11.7700951733
  H        36.3595762617       15.4929206244       10.2517006050
  H        34.5147427833       15.6465308615       10.2810918225
  H        33.6237337070       12.1424550797       10.5305868142
  H        33.0614052449       13.9082679561       10.3663916261
  H        33.7849689754       13.3036618941       11.9319132064
  H        34.9778969299       12.3319531536        8.4777009610
  H        36.0989151200       13.7501095328        8.2824583130
  H        34.2783010005       14.0023186816        8.3753188911
  H        42.2999060624       14.3725526683        8.8386613902
  H        43.5131216166       14.9733346266       10.0047289197
  H        41.9482836825       15.8618955013        9.8209020180
  H        43.7783481026       13.7709459865       11.7119177610
  H        42.7131736303       12.3001011493       11.8657913222
  H        42.4722708978       13.7442865496       12.9312735179
  S        44.7696547725       12.2235861885        8.5239535471
  N        38.7719314326        9.3915890739        7.8555181056
  C        44.3592042511       10.7258052748        7.8658803463
  C        45.4543839653        9.8120450304        7.2590594528
  C        42.9482429463       10.3127016358        7.8611540944
  C        42.3837899448        9.4359687642        6.8937454866
  C        41.0081453604        9.1663879820        6.8575561585
  C        40.1123256640        9.6870224787        7.8466695265
  C        40.6826654358       10.5361997185        8.8499731384
  C        42.0403395247       10.8386997278        8.8309781900
  C        45.2378255560        8.3227922994        7.6234537127
  C        46.8307984426       10.1977932598        7.7883308111
  C        45.4967710773        9.9972012636        5.7165695048
  C        38.2099988733        8.5468677314        6.8001438213
  C        37.8959647986        9.9833070551        8.8657303423
  H        43.0528927195        8.9876671659        6.1466769832
  H        40.5834833544        8.5381811320        6.0586095235
  H        40.0175632372       10.9615237570        9.6187082634
  H        42.5016972076       11.5031074389        9.5973977919
  H        45.2335188183        8.2002360982        8.7400682538
  H        44.2804231695        7.9100799114        7.2216925464
  H        46.1252580949        7.7564681400        7.2510852577
  H        47.0162599314       11.2605024095        7.5006185743
  H        47.5786004367        9.4947173079        7.3364111059
  H        46.8550329483       10.0993309078        8.9019539044
  H        45.6620991369       11.0710476171        5.4476976367
  H        44.5410657656        9.6528848786        5.2524588487
  H        46.3616920582        9.4006847500        5.3453184859
  H        38.3398368728        9.0300543529        5.8077867127
  H        37.1267458578        8.4296256954        6.9745912310
  H        38.6917821624        7.5408897867        6.7908484738
  H        36.8617359582        9.6320542617        8.6817659122
  H        37.9268240006       11.1026663046        8.8357524230
  H        38.1681235057        9.6584394560        9.9004192542
  S        49.3103899373       16.1238759201       11.5540262448
  N        55.3075298193       13.2894484431       10.8893972308
  C        49.7208363097       14.6261376612       10.8958997617
  C        48.6256550345       13.7123842007       10.2890862430
  C        51.1317596817       14.2129006070       10.8913091886
  C        51.6963172890       13.3361747359        9.9239553364
  C        53.0720911957       13.0668155566        9.8876509650
  C        53.9675788254       13.5870579715       10.8775435576
  C        53.3971832359       14.4368068002       11.8801193707
  C        52.0396255150       14.7393803932       11.8609944810
  C        48.8421234397       12.2231945594       10.6533821304
  C        47.2492483100       14.0984819663       10.8182909481
  C        48.5832994923       13.8976921384        8.7465863823
  C        55.8697287756       12.4475250278        9.8311213269
  C        56.1842722027       13.8835510735       11.8967518305
  H        51.0271961168       12.8877630930        9.1768597077
  H        53.4967418132       12.4389514297        9.0884423921
  H        54.0624520751       14.8617078201       12.6489030086
  H        51.5783481349       15.4039449245       12.6270937131
  H        48.8464577359       12.1003771615       11.7700515653
  H        49.7994365662       11.8102302621       10.2516374969
  H        47.9544897553       11.6571168265       10.2809882740
  H        47.0638209059       15.1611469316       10.5304139305
  H        46.5013219783       13.3954291370       10.3664204306
  H        47.2249825808       14.0002337749       11.9319668823
  H        48.4181914375       14.9715504017        8.4778012274
  H        49.5387944213       13.5530466848        8.2824660307
  H        47.7181163504       13.3014917426        8.3753090808
  H        55.7398346196       12.9310689000        8.8387673719
  H        56.9531026646       12.3304064830       10.0046678542
  H        55.3884821928       11.4413804114        9.8207427548
  H        57.2183132109       13.5320560074       11.7119101058
  H        56.1532023213       15.0029345521       11.8658252108
  H        55.9122790153       13.5587242966       12.9312943266
  S        31.3296300483        7.2791914122        8.5240312298
  N        25.3320518195       10.1113090701        7.8556249306
  C        30.9191942315        8.7769675565        7.8659398752
  C        32.0143992924        9.6906951556        7.2591018928
  C        29.5082237203        9.1900488847        7.8612081360
  C        28.9438285013       10.0668644820        6.8939272179
  C        27.5681333698       10.3362556632        6.8575046093
  C        26.6724067637        9.8157076715        7.8467593269
  C        27.2426634179        8.9664164760        8.8499457649
  C        28.6002790346        8.6638092643        8.8309132928
  C        31.7979087399       11.1799441628        7.6234029100
  C        33.3907528081        9.3045990399        7.7883247219
  C        32.0567407290        9.5053107676        5.7165896463
  C        24.7700467550       10.9557354850        6.8001047494
  C        24.4559874231        9.5196392594        8.8657774773
  H        29.6128723466       10.5152812642        6.1468285136
  H        27.1433255848       10.9640675839        6.0583766028
  H        26.5775213519        8.5413374952        9.6188264266
  H        29.0616174881        7.9990964051        9.5971052018
  H        31.7935474059       11.3026475563        8.7400100792
  H        30.8405082692       11.5927571986        7.2216740218
  H        32.6853065232       11.7463821931        7.2510523469
  H        33.5761620245        8.2419113713        7.5004435452
  H        34.1387174896       10.0075925024        7.3364425779
  H        33.4150208254        9.4027791927        8.9019991718
  H        32.2218042592        8.4314564911        5.4478130202
  H        31.1011912480        9.8499602866        5.2524667596
  H        32.9218840904       10.1015071156        5.3452819189
  H        24.8999082473       10.4723242554        5.8078934667
  H        23.6867644956       11.0726334861        6.9745294587
  H        25.2515838421       11.9618333031        6.7906900511
  H        23.4217681587        9.8709430426        8.6817588597
  H        24.4867950792        8.4002994275        8.8357869919
  H        24.7281154902        9.8445499537        9.9004401610
    1088
 i =        7, E =     -3369.0846386783
  S         8.9903572343        3.3788076859        5.4934976680
  N        14.9859294577        6.2123745817        4.8287194980
  C         9.4021081554        4.8770883975        4.8362947877
  C         8.3084371353        5.7905709778        4.2295858794
  C        10.8120230751        5.2889201760        4.8325418302
  C        11.3820601707        6.1676708554        3.8633020800
  C        12.7507107659        6.4369388134        3.8272773368
  C        13.6459842756        5.9141369481        4.8178866382
  C        13.0766255582        5.0638537976        5.8211502346
  C        11.7179243489        4.7594111048        5.8054679127
  C         8.5219751981        7.2792840711        4.5965796677
  C         6.9263420537        5.4035408975        4.7590247561
  C         8.2648461537        5.6045361562        2.6877498541
  C        15.5486334568        7.0541958991        3.7735362770
  C        15.8647416103        5.6188197348        5.8364795854
  H        10.7114320387        6.6133224449        3.1158356758
  H        13.1738180093        7.0636571748        3.0291327716
  H        13.7384968044        4.6413378066        6.5881994098
  H        11.2630703640        4.1017678979        6.5637639785
  H         8.5273202274        7.4016614521        5.7042472291
  H         9.4721946133        7.6922253973        4.1942280748
  H         7.6409297320        7.8456672181        4.2212810320
  H         6.7397536761        4.3471971867        4.4736859557
  H         6.1832288812        6.1013904141        4.3090182058
  H         6.9031323620        5.5009871385        5.8667561902
  H         8.0992244750        4.5356357125        2.4183335131
  H         9.2131712385        5.9471820313        2.2210088067
  H         7.4017039621        6.1999175771        2.3136170000
  H        15.4204524241        6.5732147528        2.7792168030
  H        16.6329866140        7.1727669834        3.9442585467
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  C        33.8063423090       13.2045406709       10.8190245861
  C        35.1448465908       13.4055360547        8.7477496428
  C        42.4286353280       14.8551960625        9.8335360741
  C        42.7447434700       13.4198199518       11.8964787907
  H        37.5914271084       14.4143249590        9.1758307368
  H        40.0538217177       14.8646621986        9.0891256272
  H        40.6185023421       12.4423351204       12.6482048130
  H        38.1430692996       11.9027672336       12.6237649040
  H        35.4073200192       15.2026610702       11.7642480740
  H        36.3521954639       15.4932256664       10.2542277462
  H        34.5209283697       15.6466673521       10.2812807322
  H        33.6197533486       12.1481958900       10.5336855872
  H        33.0632291485       13.9023912236       10.3690178163
  H        33.7831332982       13.3019871911       11.9267571189
  H        34.9792240966       12.3366346779        8.4783326983
  H        36.0931722694       13.7481822138        8.2810082807
  H        34.2817035489       14.0009182530        8.3736162017
  H        42.3004520331       14.3742138688        8.8392149108
  H        43.5129901001       14.9737675619       10.0042584804
  H        41.9496519508       15.8602748708        9.8199763462
  H        43.7767313904       13.7682500591       11.7124035444
  H        42.7146572226       12.3053909723       11.8663398425
  H        42.4725956671       13.7424573913       12.9277557245
  S        44.7696536650       12.2231831286        8.5235447547
  N        38.7736041797        9.3920364516        7.8547132076
  C        44.3578780941       10.7249112059        7.8663297772
  C        45.4515617130        9.8114412541        7.2596336838
  C        42.9479759436       10.3131465690        7.8624399434
  C        42.3780780738        9.4342739397        6.8932148010
  C        41.0095331007        9.1649940425        6.8571112812
  C        40.1139660803        9.6881503957        7.8470071300
  C        40.6832258049       10.5379255991        8.8509765125
  C        42.0419614820       10.8424345929        8.8354276246
  C        45.2380232279        8.3227131330        7.6265865514
  C        46.8336468731       10.1984245276        7.7890669952
  C        45.4951554163        9.9974694379        5.7177700414
  C        38.2111447603        8.5475762222        6.8024410259
  C        37.8955110538        9.9830234053        8.8654431998
  H        43.0486693560        8.9886177420        6.1457826026
  H        40.5862589584        8.5383017845        6.0590308671
  H        40.0214667365       10.9606002583        9.6181034311
  H        42.4968692542       11.5001485184        9.5937437351
  H        45.2326789382        8.2003331497        8.7342379799
  H        44.2878054139        7.9097757855        7.2242222328
  H        46.1190663093        7.7563359820        7.2512787848
  H        47.0202393016       11.2547562940        7.5037197137
  H        47.5767766316        9.5005892298        7.3390376139
  H        46.8568677228       10.1010031416        8.8967913901
  H        45.6607741251       11.0663709354        5.4483292485
  H        44.5468239907        9.6548177215        5.2510153904
  H        46.3582952443        9.4020827272        5.3436146361
  H        38.3392394599        9.0283025451        5.8081990609
  H        37.1268870155        8.4291902348        6.9740776995
  H        38.6904152408        7.5425343141        6.7899268644
  H        36.8633451396        9.6347386413        8.6822065088
  H        37.9253220043       11.0973981496        8.8363093902
  H        38.1678815268        9.6601987961        9.8967859528
  S        49.3103954995       16.1234848596       11.5536093825
  N        55.3058282912       13.2897033534       10.8888431523
  C        49.7221507201       14.6252257946       10.8963545741
  C        48.6284710305       13.7118200848       10.2896383915
  C        51.1320362617       14.2133689766       10.8926196593
  C        51.7020434464       13.3344899627        9.9234377600
  C        53.0707052716       13.0654271382        9.8872577810
  C        53.9659316263       13.5881298928       10.8779525621
  C        53.3966254688       14.4385225354       11.8811555502
  C        52.0379865587       14.7430950130       11.8654096926
  C        48.8419066486       12.2230889303       10.6565438997
  C        47.2463946713       14.0990776542       10.8190265019
  C        48.5848801999       13.8979419728        8.7477830934
  C        55.8685933344       12.4481978701        9.8335002134
  C        56.1847215667       13.8832323085       11.8965268481
  H        51.0314368919       12.8887317978        9.1759784921
  H        53.4939782390       12.4390700910        9.0888854807
  H        54.0585445807       14.8608140892       12.6483171699
  H        51.5831494523       15.4010189258       12.6234739956
  H        48.8472927301       12.1004858036       11.7642007642
  H        49.7920527533       11.8099347084       10.2541596787
  H        47.9606916989       11.6569765939       10.2811847468
  H        47.0598508631       15.1554023731       10.5335123155
  H        46.5031600878       13.4013106115       10.3690574163
  H        47.2231469200       14.0019021625       11.9267966266
  H        48.4195209871       14.9668847471        8.4784312256
  H        49.5330631117       13.5549777782        8.2810107470
  H        47.7215243579       13.3028904560        8.3736114377
  H        55.7403738720       12.9294072448        8.8393083804
  H        56.9529768677       12.3299643846       10.0041970621
  H        55.3898490643       11.4430025680        9.8198131498
  H        57.2166899840       13.5347537805       11.7123965251
  H        56.1546859748       14.9976519086       11.8663763924
  H        55.9126039023       13.5605560628       12.9277830211
  S        31.3296279137        7.2795901382        8.5236216059
  N        25.3337172442       10.1108709828        7.8548301334
  C        30.9178596531        8.7778632346        7.8663923551
  C        32.0115822282        9.6912624102        7.2596684210
  C        29.5079620425        9.1895963693        7.8625104731
  C        28.9381034621       10.0685667663        6.8933518788
  C        27.5695275753       10.3376415359        6.8570866243
  C        26.6740360812        9.8145781591        7.8470708756
  C        27.2432009441        8.9647072391        8.8509731202
  C        28.6019296818        8.6600612737        8.8353591547
  C        31.7981103731       11.1800371663        7.6265402290
  C        33.3936178728        9.3039853763        7.7890623780
  C        32.0551370407        9.5050704410        5.7177987676
  C        24.7711861668       10.9550303160        6.8024031377
  C        24.4555319374        9.5199239142        8.8654909350
  H        29.6086513692       10.5143222772        6.1459424968
  H        27.1461069054       10.9639582770        6.0587984267
  H        26.5814327240        8.5422530979        9.6182084128
  H        29.0567875782        8.0020670535        9.5934534494
  H        31.7927113103       11.3025446100        8.7341832941
  H        30.8478909826       11.5930538293        7.2242002431
  H        32.6791175438       11.7465054756        7.2512444589
  H        33.5801304377        8.2476644577        7.5035440313
  H        34.1368828872       10.0017177971        7.3390795546
  H        33.4168563534        9.4011146812        8.8968239086
  H        32.2204772888        8.4361186404        5.4484447433
  H        31.1069392190        9.8480240945        5.2510186171
  H        32.9184835700       10.1001120492        5.3435807526
  H        24.8993173612       10.4740765401        5.8082924126
  H        23.6868997376       11.0730781955        6.9740153815
  H        25.2502186816       11.9601877370        6.7897647366
  H        23.4233841669        9.8682566006        8.6822002119
  H        24.4852927907        8.4055598937        8.8363468925
  H        24.7278735224        9.8427881927        9.8968132034
    1088
 i =        8, E =     -3369.1287739587
  S         8.9902636831        3.3783531762        5.4931976798
  N        14.9831941288        6.2111580052        4.8288107612
  C         9.4039624723        4.8780961003        4.8377001953
  C         8.3116430656        5.7910252291        4.2323150587
  C        10.8161501008        5.2889717782        4.8361611772
  C        11.3852325869        6.1714105236        3.8629821474
  C        12.7552641315        6.4438205285        3.8237566677
  C        13.6419448605        5.9121126869        4.8180242671
  C        13.0727710732        5.0580846618        5.8238331378
  C        11.7171678581        4.7532873154        5.8119324648
  C         8.5224879060        7.2800177428        4.6034527986
  C         6.9218340499        5.4007836937        4.7626889619
  C         8.2690234258        5.6050836927        2.6891179986
  C        15.5474653679        7.0539787610        3.7754992823
  C        15.8666415325        5.6209361262        5.8368136247
  H        10.7237014982        6.6133454110        3.1073660840
  H        13.1676878157        7.0687119981        3.0239513925
  H        13.7309922749        4.6395530684        6.5947236179
  H        11.2717554926        4.0991362307        6.5667193568
  H         8.5298653752        7.4010433055        5.7001413631
  H         9.4578415457        7.6977996369        4.1969570309
  H         7.6545975723        7.8492654632        4.2174158662
  H         6.7241969926        4.3546943678        4.4797299993
  H         6.1833207671        6.0891678751        4.3115145234
  H         6.8975728667        5.4969266570        5.8626021920
  H         8.1019658390        4.5424580168        2.4200468692
  H         9.2034296225        5.9447956827        2.2115907631
  H         7.4099069745        6.1979703137        2.3082110698
  H        15.4215787095        6.5769847669        2.7788664283
  H        16.6322324881        7.1730151133        3.9448875668
  H        15.0717502890        8.0577091489        3.7578960905
  H        16.8973193404        5.9609604015        5.6504322631
  H        15.8386691072        4.5126171882        5.8065246318
  H        15.5896444362        5.9385736671        6.8639577537
  S        17.8897500768        4.4226285799        2.4632735992
  N        11.8962076920        1.5929807303        1.7940135256
  C        17.4759926236        2.9229167508        1.8077302328
  C        18.5683640808        2.0099982871        1.2023815554
  C        16.0638133954        2.5120574586        1.8060261440
  C        15.4949426149        1.6295276692        0.8328218850
  C        14.1250031193        1.3571074873        0.7934672866
  C        13.2379855089        1.8893755559        1.7868376458
  C        13.8070404029        2.7426513639        2.7935795212
  C        15.1626871978        3.0475430421        2.7818601802
  C        18.3575242477        0.5209913849        1.5734394549
  C        19.9581681765        2.4001934066        1.7327260851
  C        18.6109632404        2.1959180810       -0.3408207667
  C        11.3322770956        0.7468453666        0.7440646650
  C        11.0136161514        2.1799633366        2.8054863212
  H        16.1564628435        1.1875585020        0.0772911285
  H        13.7124518885        0.7322288153       -0.0062045338
  H        13.1489607346        3.1613263865        3.5645445970
  H        15.6081281143        3.7016976669        3.5366689642
  H        18.3501332419        0.3999457791        2.6701524954
  H        17.4221640474        0.1032043046        1.1669541288
  H        19.2253974332       -0.0482596660        1.1874159128
  H        20.1557982810        3.4462636224        1.4497667141
  H        20.6966767191        1.7118081697        1.2815405312
  H        19.9824265362        2.3040582520        2.8326356584
  H        18.7780341108        3.2585450469       -0.6099522463
  H        17.6765845532        1.8562113781       -0.8183908965
  H        19.4700884825        1.6030335640       -0.7217859179
  H        11.4579429182        1.2232334341       -0.2526271639
  H        10.2476673383        0.6279374044        0.9145632287
  H        11.8083311267       -0.2568313795        0.7278632164
  H         9.9827442341        1.8400054711        2.6200959425
  H        11.0412455570        3.2882442228        2.7765291052
  H        11.2911077543        1.8618539961        3.8325887066
  S        22.4303141166        8.3229638523        5.4933114087
  N        28.4230968384        5.4898842603        4.8289467974
  C        22.8440094649        6.8232298372        4.8377727493
  C        21.7516563970        5.9104153808        4.2323559951
  C        24.2561719629        6.4123005631        4.8362076064
  C        24.8252082208        5.5298046313        3.8630888422
  C        26.1952753321        5.2575274119        3.8237178334
  C        27.0819016008        5.7891823488        4.8181138693
  C        26.5127899017        6.6432328191        5.8238349381
  C        25.1572384477        6.9482128078        5.8118747376
  C        21.9623784570        4.4213198866        4.6034166253
  C        20.3618626225        6.3008318468        4.7626871263
  C        21.7090431447        6.0963660768        2.6891677148
  C        28.9874470263        4.6474160619        3.7754607015
  C        29.3066189473        6.0801261566        5.8368771674
  H        24.1636990701        5.0877316458        3.1075310683
  H        26.6078141672        4.6330027099        3.0237433355
  H        27.1710331069        7.0616342669        6.5948262328
  H        24.7118345778        7.6026261391        6.5664374297
  H        21.9698215134        4.3001355181        5.7000858576
  H        22.8976689888        4.0033968978        4.1968771558
  H        21.0943767601        3.8523428818        4.2173287006
  H        20.1643266614        7.3468873212        4.4795566441
  H        19.6232742008        5.6125185205        4.3115763984
  H        20.3375862762        6.2049376049        5.8626141616
  H        21.5422807716        7.1590735272        2.4201439866
  H        22.6433339635        5.7563834701        2.2115858126
  H        20.8497293643        5.5038192481        2.3082184998
  H        28.8614795114        5.1246189691        2.7789322214
  H        30.0722350464        4.5286773676        3.9448188642
  H        28.5119525412        3.6435849147        3.7577149289
  H        30.3372689621        5.7400465639        5.6504270513
  H        29.2786992224        7.1884431009        5.8065710765
  H        29.0296559564        5.7624490162        6.8640029717
  S         4.4497222996       -0.5218807603        2.4633517138
  N        -1.5436949728        2.3079634722        1.7941414336
  C         4.0359773631        0.9778400443        1.8078035027
  C         5.1283989274        1.8906621297        1.2024079672
  C         2.6238076127        1.3886967707        1.8060813010
  C         2.0549703357        2.2712707557        0.8329205353
  C         0.6849876181        2.5435426251        0.7934285811
  C        -0.2019700222        2.0113302991        1.7869196966
  C         0.3670278870        1.1580250167        2.7935813030
  C         1.7226290747        0.8529652100        2.7817934125
  C         4.9176180848        3.3797746858        1.5734025620
  C         6.5181676132        1.5002292114        1.7327180554
  C         5.1709606502        1.7046563513       -0.3407799353
  C        -2.1077058205        3.1537614672        0.7440226899
  C        -2.4263620497        1.7209732395        2.8055497360
  H         2.7164677303        2.7133691448        0.0774534237
  H         0.2723207423        3.1680617858       -0.0064206444
  H        -0.2910785676        0.7394846579        3.5646475526
  H         2.1680546477        0.1985409369        3.5363901565
  H         4.9101768228        3.5009111424        2.6701045985
  H         3.9822560658        3.7975968244        1.1669229431
  H         5.7854609311        3.9490707705        1.1873751415
  H         6.7156534858        0.4541789273        1.4495888115
  H         7.2567737380        2.1885203297        1.2816049281
  H         6.5424175918        1.5960891590        2.8326434557
  H         5.3377185032        0.6419342539       -0.6098320594
  H         4.2366859413        2.0446149396       -0.8183956682
  H         6.0302808653        2.2971832500       -0.7218142582
  H        -1.9819586951        2.6771635321       -0.2525632914
  H        -3.1923356976        3.2723692368        0.9144952751
  H        -1.6318702637        4.1575380533        0.7276827400
  H        -3.4572036836        2.0609876429        2.6200906037
  H        -2.3987846151        0.6126954129        2.7765762988
  H        -2.1489012127        2.0391240737        3.8326333477
  S        35.8702605087        3.3783517593        5.4931978934
  N        41.8631992455        6.2111568815        4.8288114213
  C        36.2839597156        4.8780950777        4.8377005238
  C        35.1916409836        5.7910256181        4.2323146604
  C        37.6961476399        5.2889689086        4.8361635238
  C        38.2652304090        6.1714133085        3.8629776602
  C        39.6352673294        6.4438196875        3.8237598123
  C        40.5219460698        5.9121145477        4.8180216273
  C        39.9527729294        5.0580825177        5.8238360833
  C        38.5971683854        4.7532886712        5.8119314012
  C        35.4024877751        7.2800187279        4.6034532984
  C        33.8018336384        5.4007833506        4.7626894515
  C        35.1490232251        5.6050831796        2.6891168010
  C        42.4274685167        7.0539811409        3.7754965060
  C        42.7466466750        5.6209346678        5.8368162831
  H        37.6036996107        6.6133462146        3.1073646749
  H        40.0476901526        7.0687151483        3.0239466278
  H        40.6109950476        4.6395515998        6.5947266359
  H        38.1517531092        4.0991341914        6.5667220570
  H        35.4098650486        7.4010431788        5.7001411600
  H        36.3378417264        7.6977998514        4.1969569302
  H        34.5345968293        7.8492653535        4.2174158422
  H        33.6041969792        4.3546939985        4.4797298376
  H        33.0633216145        6.0891683571        4.3115145064
  H        33.7775738524        5.4969265229        5.8626022176
  H        34.9819656643        4.5424580446        2.4200464854
  H        36.0834301170        5.9447954594        2.2115908075
  H        34.2899075979        6.1979703957        2.3082109772
  H        42.3015789764        6.5769849396        2.7788667178
  H        43.5122353188        7.1730161617        3.9448865457
  H        41.9517504247        8.0577085968        3.7578964723
  H        43.7773223918        5.9609603344        5.6504330176
  H        42.7186695304        4.5126170449        5.8065250709
  H        42.4696455977        5.9385736776        6.8639568304
  S        44.7697515263        4.4226324812        2.4632745834
  N        38.7762100332        1.5929808796        1.7940163417
  C        44.3559964505        2.9229191000        1.8077316931
  C        45.4483674083        2.0099977052        1.2023812128
  C        42.9438163953        2.5120625801        1.8060312004
  C        42.3749481885        1.6295222370        0.8328143553
  C        41.0049995662        1.3571083113        0.7934711142
  C        40.1179843038        1.8893707900        1.7868327753
  C        40.6870397059        2.7426561620        2.7935866172
  C        42.0426856259        3.0475402904        2.7818557197
  C        45.2375246001        0.5209894141        1.5734405511
  C        46.8381723205        2.4001934766        1.7327270204
  C        45.4909644640        2.1959191138       -0.3408232301
  C        38.2122753326        0.7468425025        0.7440619081
  C        37.8936129317        2.1799640171        2.8054883525
  H        43.0364665303        1.1875577491        0.0772877119
  H        40.5924474911        0.7322225317       -0.0062123418
  H        40.0289565451        3.1613283938        3.5645491360
  H        42.4881323986        3.7017017985        3.5366743313
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  H        24.8980415531        2.6771635068        5.8074366622
  H        23.6876652165        3.2723695318        6.9744947323
  H        25.2481298721        4.1575374846        6.7876830993
  H        23.4227962244        2.0609865983        8.6800909432
  H        24.4812152995        0.6126956298        8.8365761953
  H        24.7310988060        2.0391240616        9.8926334534
  S         8.9902643789       11.1793545637       11.5531971796
  N        14.9831934052       14.0121580985       10.8888102690
  C         9.4039639551       12.6790967001       10.8976997616
  C         8.3116436318       13.5920251231       10.2923150887
  C        10.8161512637       13.0899723640       10.8961601923
  C        11.3852347316       13.9724097478        9.9229841229
  C        12.7552622971       14.2448200896        9.8837564936
  C        13.6419439694       13.7131119650       10.8780246833
  C        13.0727708270       12.8590853603       11.8838325023
  C        11.7171669522       12.5542867459       11.8719332280
  C         8.5224879539       15.0810174869       10.6634528222
  C         6.9218344327       13.2017835344       10.8226887062
  C         8.2690235224       13.4060837669        8.7491183021
  C        15.5474646134       14.8549783205        9.8354996788
  C        15.8666403082       13.4219363200       11.8968131496
  H        10.7237021080       14.4143448825        9.1673670287
  H        13.1676867330       14.8697104131        9.0839531029
  H        13.7309913562       12.4405536983       12.6547222551
  H        11.2717568049       11.9001372586       12.6267185007
  H         8.5298653848       15.2020430839       11.7601411230
  H         9.4578413628       15.4987994826       10.2569570310
  H         7.6545976753       15.6502654222       10.2774158383
  H         6.7241968085       12.1556946587       10.5397300756
  H         6.1833208759       13.8901677093       10.3715145454
  H         6.8975728303       13.2979266916       11.9226019667
  H         8.1019658280       12.3434584225        8.4800466918
  H         9.2034291805       13.7457955788        8.2715906699
  H         7.4099074407       13.9989700115        8.3682110218
  H        15.4215787574       14.3779847891        8.8388663139
  H        16.6322323125       14.9740149987       10.0048875086
  H        15.0717503277       15.8587092503        9.8178961137
  H        16.8973191967       13.7619604476       11.7104321409
  H        15.8386691546       12.3136171596       11.8665247087
  H        15.5896444665       13.7395736059       12.9239576382
  S        17.8897502591       12.2236289383        8.5232734289
  N        11.8962079415        9.3939812998        7.8540141169
  C        17.4759929885       10.7239168207        7.8677302505
  C        18.5683642006        9.8109983632        7.2623816074
  C        16.0638135310       10.3130590805        7.8660278446
  C        15.4949423483        9.4305261584        6.8928200711
  C        14.1250031489        9.1581089429        6.8534693085
  C        13.2379856313        9.6903740351        7.8468356093
  C        13.8070400620       10.5436524771        8.8535813091
  C        15.1626877307       10.8485419711        8.8418585720
  C        18.3575242151        8.3219913072        7.6334394558
  C        19.9581681379       10.2011935121        7.7927260774
  C        18.6109633277        9.9969181414        5.7191792137
  C        11.3322769501        8.5478449606        6.8040642966
  C        11.0136157080        9.9809630829        8.8654863143
  H        16.1564630210        8.9885587830        6.1372913119
  H        13.7124512749        8.5332279361        6.0537941811
  H        13.1489604913       10.9623264527        9.6245447360
  H        15.6081282884       11.5026979175        9.5966696915
  H        18.3501332399        8.2009458704        8.7301524969
  H        17.4221639924        7.9042042936        7.2269540788
  H        19.2253975641        7.7527402651        7.2474158556
  H        20.1557982972       11.2472636053        7.5097667010
  H        20.6966767828        9.5128080683        7.3415404310
  H        19.9824264798       10.1050582497        8.8926356659
  H        18.7780340499       11.0595449743        5.4500477067
  H        17.6765845050        9.6572113279        5.2416090354
  H        19.4700884407        9.4040336175        5.3382140696
  H        11.4579429568        9.0242334940        5.8073727714
  H        10.2476670324        8.4289374004        6.9745632573
  H        11.8083312557        7.5441684535        6.7878631972
  H         9.9827440664        9.6410054793        8.6800959664
  H        11.0412456911       11.0892444521        8.8365290672
  H        11.2911077280        9.6628539440        9.8925887696
  S        22.4303140744       16.1239636320       11.5533110396
  N        28.4230966200       13.2908841666       10.8889465870
  C        22.8440096953       14.6242299518       10.8977725133
  C        21.7516564914       13.7114153558       10.2923560000
  C        24.2561718167       14.2133003098       10.8962068467
  C        24.8252087766       13.3308051247        9.9230894180
  C        26.1952746173       13.0585271636        9.8837170956
  C        27.0819017880       13.5901828255       10.8781144912
  C        26.5127898022       14.4442326307       11.8838346931
  C        25.1572385454       14.7492132161       11.8718751438
  C        21.9623784789       12.2223198504       10.6634166740
  C        20.3618626543       14.1018319119       10.8226872254
  C        21.7090432264       13.8973659990        8.7491677722
  C        28.9874470056       12.4484160717        9.8354607223
  C        29.3066187268       13.8811261167       11.8968770612
  H        24.1636991141       12.8887317971        9.1675309841
  H        26.6078139735       12.4340030196        9.0837439151
  H        27.1710330726       14.8626341370       12.6548261122
  H        24.7118346790       15.4036259527       12.6264372669
  H        21.9698215112       12.1011354255       11.7600858166
  H        22.8976689979       11.8043969338       10.2568771336
  H        21.0943768023       11.6533428582       10.2773287105
  H        20.1643266218       15.1478872583       10.5395566431
  H        19.6232741543       13.4135184324       10.3715763526
  H        20.3375861903       14.0059376135       11.9226141948
  H        21.5422808029       14.9600736043        8.4801441214
  H        22.6433339772       13.5573834779        8.2715859105
  H        20.8497292817       13.3048191913        8.3682185562
  H        28.8614795056       12.9256189466        8.8389322016
  H        30.0722350781       12.3296773451       10.0048188560
  H        28.5119525850       11.4445848839        9.8177149488
  H        30.3372689432       13.5410465461       11.7104269909
  H        29.2786991613       14.9894431980       11.8665710848
  H        29.0296559253       13.5634490329       12.9240029557
  S         4.4497224713        7.2791193608        8.5233516851
  N        -1.5436952678       10.1089640705        7.8541409356
  C         4.0359775153        8.7788401129        7.8678037471
  C         5.1283989318        9.6916621645        7.2624079755
  C         2.6238079769        9.1896980043        7.8660794067
  C         2.0549708971       10.0722699109        6.8929216886
  C         0.6849875090       10.3445438912        6.8534269704
  C        -0.2019704394        9.8123295058        7.8469211552
  C         0.3670289173        8.9590256304        8.8535803297
  C         1.7226279740        8.6539639465        8.8417955676
  C         4.9176179876       11.1807747156        7.6334024808
  C         6.5181678280        9.3012292347        7.7927180347
  C         5.1709608416        9.5056562860        5.7192201399
  C        -2.1077058025       10.9547612268        6.8040229028
  C        -2.4263619290        9.5219731938        8.8655499176
  H         2.7164679785       10.5143692321        6.1374529949
  H         0.2723211383       10.9690610382        6.0535800699
  H        -0.2910788918        8.5404844852        9.6246475894
  H         2.1680545142        7.9995409652        9.5963897969
  H         4.9101767968       11.3019110055        8.7301046147
  H         3.9822560165       11.5985968426        7.2269228819
  H         5.7854610399       11.7500707709        7.2473750672
  H         6.7156535068        8.2551787603        7.5095887278
  H         7.2567737840        9.9895204327        7.3416048539
  H         6.5424174463        9.3970891740        8.8926434674
  H         5.3377184930        8.4429343869        5.4501677873
  H         4.2366859327        9.8456149898        5.2416041249
  H         6.0302806647       10.0981830658        5.3381857396
  H        -1.9819587287       10.4781635293        5.8074366976
  H        -3.1923356083       11.0733692288        6.9744952086
  H        -1.6318702421       11.9585380201        6.7876828101
  H        -3.4572036350        9.8619875639        8.6800905553
  H        -2.3987846753        8.4136954421        8.8365763511
  H        -2.1489012412        9.8401240240        9.8926332698
  S        35.8702603388       11.1793517962       11.5531979815
  N        41.8631991277       14.0121565690       10.8888116780
  C        36.2839599697       12.6790952747       10.8977006393
  C        35.1916410175       13.5920255767       10.2923146562
  C        37.6961481242       13.0899679711       10.8961646140
  C        38.2652310701       13.9724142761        9.9229767319
  C        39.6352672700       14.2448183679        9.8837615404
  C        40.5219452668       13.7131153184       10.8780203014
  C        39.9527731930       12.8590824573       11.8838365272
  C        38.5971677597       12.5542890427       11.8719306726
  C        35.4024876227       15.0810186335       10.6634531726
  C        33.8018337459       13.2017834544       10.8226891897
  C        35.1490230971       13.4060831901        8.7491168087
  C        42.4274683512       14.8549811396        9.8354964809
  C        42.7466466175       13.4219346729       11.8968161141
  H        37.6036996959       14.4143457109        9.1673649231
  H        40.0476902987       14.8697154930        9.0839459956
  H        40.6109948480       12.4405516008       12.6547265630
  H        38.1517535482       11.9001344373       12.6267221230
  H        35.4098650442       15.2020430067       11.7601411121
  H        36.3378417494       15.4987997742       10.2569569173
  H        34.5345967783       15.6502654013       10.2774158255
  H        33.6041968667       12.1556940867       10.5397299163
  H        33.0633216521       13.8901682384       10.3715145389
  H        33.7775738732       13.2979265053       11.9226021311
  H        34.9819656487       12.3434582189        8.4800463372
  H        36.0834300538       13.7457954917        8.2715907022
  H        34.2899077779       13.9989702520        8.3682108868
  H        42.3015789733       14.3779849512        8.8388666597
  H        43.5122353796       14.9740160897       10.0048865489
  H        41.9517504105       15.8587086132        9.8178964895
  H        43.7773223927       13.7619603684       11.7104330250
  H        42.7186695026       12.3136169065       11.8665252050
  H        42.4696455378       13.7395737852       12.9239568689
  S        44.7697515718       12.2236324636        8.5232743213
  N        38.7762099887        9.3939806330        7.8540159099
  C        44.3559964043       10.7239190931        7.8677316418
  C        45.4483673271        9.8109976629        7.2623812085
  C        42.9438166655       10.3130619561        7.8660300728
  C        42.3749483879        9.4305229675        6.8928148820
  C        41.0049997872        9.1581075845        6.8534699459
  C        40.1179839222        9.6903713760        7.8468337449
  C        40.6870403473       10.5436558172        8.8535858892
  C        42.0426848875       10.8485409960        8.8418568310
  C        45.2375246124        8.3219895093        7.6334404729
  C        46.8381723815       10.2011935688        7.7927271563
  C        45.4909647659        9.9969192094        5.7191769172
  C        38.2122752370        8.5478425591        6.8040619530
  C        37.8936130670        9.9809640942        8.8654884041
  H        43.0364666173        8.9885576568        6.1372874653
  H        40.5924476534        8.5332229219        6.0537882612
  H        40.0289563480       10.9623284439        9.6245492483
  H        42.4881324152       11.5027017516        9.5966741104
  H        45.2301324736        8.2009455028        8.7301525551
  H        44.3021625193        7.9042040977        7.2269538449
  H        46.1053978224        7.7527400355        7.2474160917
  H        47.0357980998       11.2472650588        7.5097664696
  H        47.5766789545        9.5128071116        7.3415400707
  H        46.8624273719       10.1050581207        8.8926359310
  H        45.6580336217       11.0595455599        5.4500472988
  H        44.5565838299        9.6572108460        5.2416086781
  H        46.3500894754        9.4040335576        5.3382144115
  H        38.3379434294        9.0242332248        5.8073730917
  H        37.1276666239        8.4289375634        6.9745636060
  H        38.6883312040        7.5441685787        6.7878628480
  H        36.8627446239        9.6410052112        8.6800961882
  H        37.9212463359       11.0892442143        8.8365289065
  H        38.1711083224        9.6628540943        9.8925884070
  S        49.3103109782       16.1239675340       11.5533116133
  N        55.3030964003       13.2908846218       10.8889498386
  C        49.7240062033       14.6242329237       10.8977741019
  C        48.6316535122       13.7114147081       10.2923552648
  C        51.1361690099       14.2133057063       10.8962126883
  C        51.7052040867       13.3308009975        9.9230827440
  C        53.0752774197       13.0585271026        9.8837194753
  C        53.9619074358       13.5901774294       10.8781093677
  C        53.3927913265       14.4442390631       11.8838438935
  C        52.0372400292       14.7492081237       11.8718681379
  C        48.8423789917       12.2223176129       10.6634175402
  C        47.2418601076       14.1018321627       10.8226885223
  C        48.5890423453       13.8973672445        8.7491648753
  C        55.8674503360       12.4484135906        9.8354585064
  C        56.1866229331       13.8811258480       11.8968781990
  H        51.0436966164       12.8887310066        9.1675274426
  H        53.4878183184       12.4339971653        9.0837366920
  H        54.0510370743       14.8626353853       12.6548293839
  H        51.5918299662       15.4036304980       12.6264435540
  H        48.8498223806       12.1011352279       11.7600859835
  H        49.7776713209       11.8043965966       10.2568767109
  H        47.9743766461       11.6533425581       10.2773288851
  H        47.0443272082       15.1478887739       10.5395564962
  H        46.5032733620       13.4135173812       10.3715765558
  H        47.2175874295       14.0059375764       11.9226147495
  H        48.4222815109       14.9600744094        8.4801436606
  H        49.5233356074       13.5573827858        8.2715855964
  H        47.7297286650       13.3048189317        8.3682186209
  H        55.7414801055       12.9256188518        8.8389322855
  H        56.9522364659       12.3296769547       10.0048186809
  H        55.3919531678       11.4445849039        9.8177148755
  H        57.2172690344       13.5410468118       11.7104274430
  H        56.1586993049       14.9894430877       11.8665706271
  H        55.9096555006       13.5634489156       12.9240033257
  S        31.3297228582        7.2791194327        8.5233517053
  N        25.3363057956       10.1089620783        7.8541416757
  C        30.9159767247        8.7788394039        7.8678047470
  C        32.0083991886        9.6916620290        7.2624084196
  C        29.5038062432        9.1896982122        7.8660795102
  C        28.9349692743       10.0722688473        6.8929241617
  C        27.5649890323       10.3445445693        6.8534254327
  C        26.6780252252        9.8123308114        7.8469209470
  C        27.2470289746        8.9590239416        8.8535835390
  C        28.6026287412        8.6539661530        8.8417921811
  C        31.7976191418       11.1807756458        7.6334027424
  C        33.3981694047        9.3012291276        7.7927184069
  C        32.0509614278        9.5056561202        5.7192190415
  C        24.7722948795       10.9547599913        6.8040241551
  C        24.4536386045        9.5219748336        8.8655476699
  H        29.5964676799       10.5143691722        6.1374528497
  H        27.1523209669       10.9690596667        6.0535813348
  H        26.5889220576        8.5404856255        9.6246453869
  H        29.0480540113        7.9995406730        9.5963904521
  H        31.7901772940       11.3019110851        8.7301046642
  H        30.8622563540       11.5985968771        7.2269227858
  H        32.6654622890       11.7500711689        7.2473750684
  H        33.5956537887        8.2551782457        7.5095885307
  H        34.1367746088        9.9895211194        7.3416041895
  H        33.4224186042        9.3970890329        8.8926434935
  H        32.2177189814        8.4429341913        5.4501676443
  H        31.1166858820        9.8456148709        5.2416042598
  H        32.9102814251       10.0981834630        5.3381855031
  H        24.8980416235       10.4781635784        5.8074367711
  H        23.6876657856       11.0733693478        6.9744947619
  H        25.2481298283       11.9585374940        6.7876830781
  H        23.4227966263        9.8619865827        8.6800908062
  H        24.4812153389        8.4136957636        8.8365761855
  H        24.7310988037        9.8401239222        9.8926334273
    1088
 i =        9, E =     -3369.1558133035
  S         8.9905928680        3.3784942643        5.4924772569
  N        14.9805912950        6.2097367959        4.8285694263
  C         9.4079766826        4.8788316635        4.8403400269
  C         8.3131382151        5.7903359299        4.2354837394
  C        10.8189777761        5.2907635336        4.8379324185
  C        11.3919763083        6.1735772108        3.8659188744
  C        12.7551859771        6.4486814091        3.8228580969
  C        13.6392504193        5.9093879601        4.8198124117
  C        13.0768425183        5.0549837608        5.8249328322
  C        11.7117676100        4.7483133059        5.8146471033
  C         8.5204030335        7.2764780862        4.6063428329
  C         6.9235437646        5.3995091327        4.7640400309
  C         8.2707565841        5.6072131756        2.6940703347
  C        15.5465505515        7.0524945512        3.7772771220
  C        15.8657935397        5.6247128896        5.8351094961
  H        10.7388513222        6.6134486661        3.0956500655
  H        13.1613809856        7.0769395840        3.0159962050
  H        13.7212141454        4.6368385813        6.6037331577
  H        11.2812861198        4.0924019634        6.5742969926
  H         8.5330915898        7.4013983956        5.7034960421
  H         9.4471489229        7.7074401914        4.1984466603
  H         7.6676015159        7.8561048104        4.2118990712
  H         6.7025627455        4.3570068394        4.4860240910
  H         6.1786414851        6.0782760775        4.3122608639
  H         6.8895679360        5.4922461670        5.8643088970
  H         8.1051040836        4.5467214462        2.4218332253
  H         9.1969776184        5.9436314347        2.1971140776
  H         7.4185812930        6.1967696731        2.3009671467
  H        15.4229541679        6.5816031964        2.7783659276
  H        16.6309075789        7.1729588647        3.9464333873
  H        15.0733626348        8.0574762378        3.7556712710
  H        16.9008215044        5.9545997521        5.6470921512
  H        15.8437305516        4.5179855543        5.8065562912
  H        15.5854344464        5.9363450274        6.8623210975
  S        17.8894158038        4.4224736093        2.4625969075
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  H        40.6012204948       12.4378349862       12.6637400823
  H        38.1612818104       11.8933983545       12.6343020377
  H        35.4130910948       15.2023983230       11.7634956836
  H        36.3271484398       15.5084402552       10.2584467948
  H        34.5476010258       15.6571049088       10.2718992502
  H        33.5825626475       12.1580071504       10.5460241790
  H        33.0586424595       13.8792763262       10.3722611480
  H        33.7695689689       13.2932458609       11.9243085165
  H        34.9851038422       12.3477218651        8.4818326855
  H        36.0769776303       13.7446308955        8.2571143590
  H        34.2985823979       13.9977694878        8.3609668818
  H        42.3029550862       14.3826038390        8.8383663497
  H        43.5109102281       14.9739604340       10.0064312600
  H        41.9533633244       15.8584756015        9.8156714744
  H        43.7808257743       13.7555994256       11.7070933601
  H        42.7237318474       12.3189859286       11.8665573824
  H        42.4654366788       13.7373447992       12.9223198130
  S        44.7694182662       12.2234767832        8.5225968428
  N        38.7785808798        9.3964222573        7.8526544993
  C        44.3519469864       10.7231913362        7.8703776177
  C        45.4468795174        9.8117091720        7.2655579948
  C        42.9409924245       10.3112515605        7.8677678112
  C        42.3681836981        9.4283066233        6.8956567508
  C        41.0052172613        9.1532752844        6.8523889283
  C        40.1206238810        9.6933925362        7.8481830100
  C        40.6829398546       10.5467313128        8.8545399386
  C        42.0479865656       10.8534353365        8.8445124508
  C        45.2396229011        8.3255420979        7.6363527511
  C        46.8364655933       10.2024778054        7.7940881047
  C        45.4892292556        9.9947938659        5.7241677226
  C        38.2131498929        8.5494505015        6.8053769817
  C        37.8944857937        9.9773013902        8.8633473505
  H        43.0214233404        8.9883933774        6.1255314718
  H        40.5988244108        8.5249410662        6.0457092835
  H        40.0386921270       10.9649655187        9.6334512883
  H        42.4785388803       11.5093315479        9.6042385045
  H        45.2269059501        8.2005848446        8.7335073271
  H        44.3128674676        7.8945720654        7.2284473431
  H        46.0924025292        7.7459007767        7.2418976716
  H        47.0574398335       11.2449680741        7.5160612311
  H        47.5813557249        9.5236907685        7.3422898301
  H        46.8704359351       10.1097331250        8.8943431533
  H        45.6548950307       11.0552729108        5.4518453966
  H        44.5630508642        9.6583810155        5.2271498924
  H        46.3414024968        9.4052448404        5.3309869780
  H        38.3363169502        9.0191697452        5.8061364670
  H        37.1290017487        8.4289953793        6.9758857665
  H        38.6867617923        7.5445132789        6.7856779854
  H        36.8592343067        9.6473455764        8.6765411624
  H        37.9160636341       11.0839794075        8.8366397784
  H        38.1757257823        9.6647460435        9.8903103961
  S        49.3106571587       16.1238571573       11.5525939399
  N        55.3005233294       13.2922856611       10.8887587157
  C        49.7280167038       14.6235129545       10.9004181582
  C        48.6331299690       13.7121023687       10.2955294191
  C        51.1390035540       14.2115725015       10.8980231798
  C        51.7120543062       13.3286437744        9.9259520965
  C        53.0751296728       13.0537399494        9.8828942309
  C        53.9592201478       13.5928304440       10.8798101713
  C        53.3968732633       14.4473502825       11.8850264879
  C        52.0318279100       14.7541311081       11.8745392640
  C        48.8402663191       12.2258801429       10.6663067123
  C        47.2435668489       14.1030980473       10.8240343565
  C        48.5907760370       13.8952427109        8.7541140785
  C        55.8665463266       12.4498997937        9.8372194610
  C        56.1857717653       13.8773521607       11.8951835539
  H        51.0588167363       12.8886527933        9.1558167122
  H        53.4814988521       12.4257046376        9.0757795022
  H        54.0412430089       14.8653835684       12.6638038133
  H        51.6013618209       15.4103332702       12.6340350090
  H        48.8530257239       12.1008159152       11.7634387028
  H        49.7669450226       11.7947984132       10.2583483682
  H        47.9873745796       11.6464411040       10.2718134693
  H        47.0227222895       15.1455779874       10.5458455627
  H        46.4986023661       13.4243763562       10.3723407980
  H        47.2095809634       14.0105868886       11.9243048479
  H        48.4254444635       14.9558058607        8.4819296693
  H        49.5168865635       13.5585694181        8.2571099878
  H        47.7383987085       13.3059910562        8.3609901742
  H        55.7428341180       12.9209741104        8.8384098619
  H        56.9509368008       12.3296812069       10.0063538455
  H        55.3935749583       11.4448344715        9.8154634867
  H        57.2207621484       13.5474132561       11.7070936106
  H        56.1637605828       14.9840905912       11.8666127887
  H        55.9054498610       13.5656927433       12.9223916516
  S        31.3293807515        7.2792483751        8.5226771990
  N        25.3386632062       10.1065203967        7.8528348113
  C        30.9119256546        8.7795523250        7.8704502556
  C        32.0069206229        9.6909510327        7.2655933106
  C        29.5009758050        9.1914461788        7.8678763373
  C        28.9281633377       10.0744966326        6.8956644592
  C        27.5652125991       10.3492997505        6.8524384080
  C        26.6806558613        9.8093981037        7.8481542575
  C        27.2428699100        8.9559333322        8.8546403626
  C        28.6079977316        8.6491115468        8.8444110992
  C        31.7997290499       11.1771987401        7.6363219775
  C        33.3964649059        9.2999653317        7.7940734783
  C        32.0492273338        9.5077841402        5.7242059739
  C        24.7731561155       10.9531543505        6.8053141887
  C        24.4545067391        9.5256334193        8.8634154765
  H        29.5814406393       10.5145038147        6.1257130291
  H        27.1587087932       10.9774109968        6.0454911630
  H        26.5986867186        8.5378184555        9.6335010602
  H        29.0384554868        7.9929522507        9.6039584917
  H        31.7869677338       11.3022460221        8.7334687212
  H        30.8729723202       11.6081925680        7.2284046866
  H        32.6524877232       11.7568713624        7.2418469419
  H        33.6172615805        8.2574853351        7.5158753832
  H        34.1414539256        9.9786773063        7.3423717721
  H        33.4304323220        9.3924515616        8.8943353228
  H        32.2145570348        8.4472186210        5.4519743038
  H        31.1231495025        9.8444268713        5.2271443668
  H        32.9016030566       10.0970047325        5.3309650751
  H        24.8964366295       10.4832540325        5.8061764373
  H        23.6889770253       11.0733626419        6.9758065133
  H        25.2465524946       11.9581746182        6.7854735941
  H        23.4192989450        9.8556394272        8.6765419416
  H        24.4760330052        8.4189428250        8.8366980924
  H        24.7357142048        9.8382180523        9.8903784470
    1088
 i =       10, E =     -3369.1679552028
  S         8.9918939541        3.3798219679        5.4911897565
  N        14.9787818508        6.2092964381        4.8261675872
  C         9.4106781160        4.8798883613        4.8423331883
  C         8.3161231790        5.7879819130        4.2374412215
  C        10.8195255894        5.2912152931        4.8401909224
  C        11.3905230723        6.1757489651        3.8652472355
  C        12.7620470490        6.4534213005        3.8237287701
  C        13.6403168930        5.9090552527        4.8204569052
  C        13.0698117806        5.0516185318        5.8240655203
  C        11.7182092754        4.7489395964        5.8136219402
  C         8.5197347721        7.2735490992        4.6092600764
  C         6.9239382182        5.3968574348        4.7655187943
  C         8.2735703328        5.6082634497        2.6977015915
  C        15.5450512835        7.0519998526        3.7787095739
  C        15.8652207512        5.6278858610        5.8326456509
  H        10.7579943417        6.6105306432        3.0874465369
  H        13.1530629683        7.0825202487        3.0128032071
  H        13.7125230163        4.6334432301        6.6144307960
  H        11.2905494516        4.0844010254        6.5828080813
  H         8.5358651137        7.4024674181        5.7082583057
  H         9.4405973586        7.7173453682        4.1998899079
  H         7.6761382863        7.8648995012        4.2064734305
  H         6.6798394632        4.3569620903        4.4926236575
  H         6.1717020073        6.0699895949        4.3124580581
  H         6.8805007690        5.4876520876        5.8675736745
  H         8.1082762731        4.5494415107        2.4241983519
  H         9.1923380784        5.9427534472        2.1826132816
  H         7.4246452971        6.1972501489        2.2931723685
  H        15.4244422223        6.5860768765        2.7778290855
  H        16.6292671809        7.1724952743        3.9487633281
  H        15.0748565001        8.0572230061        3.7539226932
  H        16.9035104916        5.9491179627        5.6437296339
  H        15.8486794888        4.5205591098        5.8065574863
  H        15.5815839375        5.9350480441        6.8615653697
  S        17.8880981327        4.4211267023        2.4613717060
  N        11.9001499495        1.5971112908        1.7889626540
  C        17.4692307681        2.9211357329        1.8123848800
  C        18.5638900841        2.0130832098        1.2075277860
  C        16.0604206397        2.5097468120        1.8099499683
  C        15.4898165288        1.6251108043        0.8349445614
  C        14.1183159178        1.3475513905        0.7929766855
  C        13.2394756064        1.8931176729        1.7882644080
  C        13.8098447903        2.7490612952        2.7934523810
  C        15.1615307006        3.0517178430        2.7834320295
  C        18.3603023657        0.5274697440        1.5792718036
  C        19.9560793220        2.4041482884        1.7355732109
  C        18.6063929369        2.1927493373       -0.3321834144
  C        11.3345732900        0.7491150037        0.7462214999
  C        11.0150482850        2.1732855565        2.8003126967
  H        16.1223935157        1.1902321588        0.0572997270
  H        13.7272537554        0.7183111754       -0.0176386928
  H        13.1673207859        3.1672667820        3.5840004244
  H        15.5891807624        3.7161724539        3.5527283671
  H        18.3441348740        0.3985099496        2.6782890185
  H        17.4394448239        0.0836838438        1.1699010227
  H        19.2038724560       -0.0638855375        1.1764747725
  H        20.2001742100        3.4440267608        1.4626631438
  H        20.7082804192        1.7309758941        1.2824928655
  H        19.9995069514        2.3133225820        2.8376242286
  H        18.7717235492        3.2515497941       -0.6057711909
  H        17.6877011626        1.8582649312       -0.8473240493
  H        19.4553242564        1.6037753653       -0.7367817358
  H        11.4545062375        1.2131124958       -0.2553594454
  H        10.2506477253        0.6284804592        0.9179035116
  H        11.8053464340       -0.2560401573        0.7240100553
  H         9.9765616848        1.8518322443        2.6128859313
  H        11.0309221176        3.2805689414        2.7767809653
  H        11.3001082154        1.8646017375        3.8286886354
  S        22.4319763613        8.3215534733        5.4913050929
  N        28.4187145413        5.4916550730        4.8263111525
  C        22.8507165922        6.8214769311        4.8424202935
  C        21.7561180127        5.9134520347        4.2374806637
  C        24.2595449659        6.4100694359        4.8401654028
  C        24.8304726744        5.5255974409        3.8653333270
  C        26.2020970954        5.2478955819        3.8236140049
  C        27.0803218806        5.7922719170        4.8206417054
  C        26.5097924384        6.6495988957        5.8240221740
  C        25.1583326937        6.9525270219        5.8136074526
  C        21.9595602324        4.4278212194        4.6092182444
  C        20.3639628136        6.3047340588        4.7655073834
  C        21.7135821390        6.0931857909        2.6977451943
  C        28.9850816898        4.6493954501        3.7786577229
  C        29.3051895751        6.0731991862        5.8327534378
  H        24.1979470702        5.0905996774        3.0876074879
  H        26.5931184125        4.6191152329        3.0126758489
  H        27.1525852749        7.0678488236        6.6145315359
  H        24.7306380413        7.6172757794        6.5825364573
  H        21.9757708519        4.2987854166        5.7082023010
  H        22.8803609784        3.9839393240        4.1997722495
  H        21.1159146376        3.8365962094        4.2063958641
  H        20.1200198319        7.3446342326        4.4924376092
  H        19.6116680238        5.6316290396        4.3125495042
  H        20.3205100937        6.2141492161        5.8675675665
  H        21.5486351874        7.1520912755        2.4242904453
  H        22.6322530721        5.7584647139        2.1826126788
  H        20.8644708559        5.5044900436        2.2932159026
  H        28.8643010642        5.1154840068        2.7778529711
  H        30.0693086586        4.5290909238        3.9486624837
  H        28.5150711206        3.6440921386        3.7536874821
  H        30.3434498650        5.7519003418        5.6437393343
  H        29.2887056354        7.1805229956        5.8066245065
  H        29.0216071476        5.7660127393        6.8616600047
  S         4.4480577516       -0.5204322762        2.4614525228
  N        -1.5397755282        2.3038929187        1.7890881478
  C         4.0292127366        0.9795813834        1.8124636048
  C         5.1239218106        1.8875828362        1.2075597155
  C         2.6203974555        1.3910071468        1.8099494812
  C         2.0499071682        2.2755695295        0.8350127674
  C         0.6782211172        2.5531343720        0.7928625306
  C        -0.2005093439        2.0075592545        1.7884200506
  C         0.3698304157        1.1517143306        2.7934223323
  C         1.7214723415        0.8488311281        2.7834030837
  C         4.9204197273        3.3732474455        1.5792470779
  C         6.5160780945        1.4963261252        1.7355526371
  C         5.1664014532        1.7078439172       -0.3321443118
  C        -2.1054585999        3.1514888451        0.7461641814
  C        -2.4249231705        1.7276264091        2.8004157824
  H         2.6824328086        2.7106439565        0.0574634564
  H         0.2871959240        3.1820516217       -0.0177710996
  H        -0.2727179511        0.7334445907        3.5840798774
  H         2.1490999793        0.1841630377        3.5524493310
  H         4.9042146226        3.5022928090        2.6782541884
  H         3.9995685336        3.8170365459        1.1698511447
  H         5.7639703395        3.9646077093        1.1764184957
  H         6.7599705022        0.4564295344        1.4624675879
  H         7.2683855594        2.1694323109        1.2825902289
  H         6.5595103752        1.5869023656        2.8376117216
  H         5.3313667132        0.6489448734       -0.6056389470
  H         4.2477961057        2.0425314781       -0.8473294927
  H         6.0155198471        2.2964966084       -0.7367912040
  H        -1.9853556447        2.6873305900       -0.2553412060
  H        -3.1893927861        3.2719320253        0.9178021642
  H        -1.6348666888        4.1567230374        0.7237782870
  H        -3.4633734725        2.0491486315        2.6128960379
  H        -2.4091061378        0.6203456148        2.7768511933
  H        -2.1399096629        2.0363396960        3.8287784063
  S        35.8718891631        3.3798198030        5.4911906616
  N        41.8587861961        6.2092915968        4.8261706687
  C        36.2906793268        4.8798903559        4.8423317864
  C        35.1961220560        5.7879813543        4.2374408266
  C        37.6995371748        5.2912100334        4.8401999606
  C        38.2704960708        6.1757501448        3.8652375746
  C        39.6420788857        6.4534230654        3.8237347584
  C        40.5203070374        5.9090611401        4.8204449416
  C        39.9498462364        5.0516169756        5.8240781069
  C        38.5981776873        4.7489365612        5.8136157919
  C        35.3997340639        7.2735484532        4.6092604185
  C        33.8039388007        5.3968576536        4.7655189653
  C        35.1535698281        5.6082629802        2.6977019115
  C        42.4250552009        7.0520017310        3.7787079194
  C        42.7452277700        5.6278864982        5.8326455364
  H        37.6379999641        6.6105274882        3.0874529841
  H        40.0330616601        7.0825187947        3.0128040452
  H        40.5925168276        4.6334466059        6.6144237958
  H        38.1705509273        4.0844039396        6.5828057911
  H        35.4158642829        7.4024674922        5.7082581988
  H        36.3205967853        7.7173455051        4.1998898363
  H        34.5561371773        7.8649001448        4.2064733372
  H        33.5598391874        4.3569620431        4.4926235347
  H        33.0517021758        6.0699903668        4.3124582584
  H        33.7605018903        5.4876518223        5.8675737941
  H        34.9882757643        4.5494414209        2.4241977478
  H        36.0723387806        5.9427529375        2.1826136014
  H        34.3046456316        6.1972506391        2.2931714248
  H        42.3044438371        6.5860775308        2.7778294628
  H        43.5092709891        7.1724975428        3.9487605580
  H        41.9548579172        8.0572218816        3.7539232246
  H        43.7835152553        5.9491164957        5.6437319727
  H        42.7286814193        4.5205585081        5.8065584993
  H        42.4615864050        5.9350482768        6.8615650241
  S        44.7681001548        4.4211314895        2.4613736984
  N        38.7801635955        1.5971164613        1.7889709950
  C        44.3492291591        2.9211318628        1.8123823109
  C        45.4438921435        2.0130845140        1.2075280571
  C        42.9403981904        2.5097580998        1.8099689332
  C        42.3698705387        1.6251069501        0.8349245186
  C        40.9982631404        1.3475459035        0.7929836714
  C        40.1194950290        1.8931042162        1.7882427258
  C        40.6897915538        2.7490666155        2.7934780768
  C        42.0415851180        3.0517203384        2.7834170759
  C        45.2403034520        0.5274715384        1.5792728432
  C        46.8360819742        2.4041469610        1.7355728590
  C        45.4863946328        2.1927501893       -0.3321817482
  C        38.2145704521        0.7491111570        0.7462187346
  C        37.8950422736        2.1732826910        2.8003112037
  H        43.0023846318        1.1902392213        0.0573118491
  H        40.6072570947        0.7183136042       -0.0176352725
  H        40.0473321684        3.1672600150        3.5839874586
  H        42.4691792387        3.7161697661        3.5527260543
  H        45.2241341305        0.3985093096        2.6782885728
  H        44.3194448087        0.0836844135        1.1699012228
  H        46.0838723995       -0.0638869473        1.1764752032
  H        47.0801749419        3.4440272823        1.4626634051
  H        47.5882854775        1.7309757380        1.2824927887
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  H        24.7400903246        2.0363399543        9.8887787992
  S         8.9918950636       11.1808234208       11.5511892729
  N        14.9787840091       14.0102969058       10.8861672765
  C         9.4106775085       12.6808874222       10.9023336558
  C         8.3161234966       13.5889823385       10.2974409612
  C        10.8195194264       13.0922170055       10.9001868849
  C        11.3905428252       13.9767492143        9.9252519475
  C        12.7620278029       14.2544162319        9.8837312013
  C        13.6403220066       13.7100552620       10.8804583285
  C        13.0697989619       12.8526175715       11.8840625479
  C        11.7182223943       12.5499399572       11.8736249482
  C         8.5197349482       15.0745493872       10.6692600489
  C         6.9239387133       13.1978569936       10.8255188156
  C         8.2735707432       13.4092634517        8.7577011513
  C        15.5450495232       14.8529991006        9.8387101266
  C        15.8652183994       13.4288857029       11.8926452913
  H        10.7579906170       14.4115326338        9.1474425836
  H        13.1530647269       14.8835222825        9.0728003592
  H        13.7125248488       12.4344423072       12.6744328063
  H        11.2905489082       11.8854002655       12.6428092367
  H         8.5358651271       15.2034672764       11.7682584315
  H         9.4405975734       15.5183455231       10.2598896631
  H         7.6761382619       15.6658994669       10.2664732624
  H         6.6798395213       12.1579622081       10.5526236584
  H         6.1717028359       13.8709894913       10.3724579624
  H         6.8805007677       13.2886520685       11.9275739174
  H         8.1082763636       12.3504414704        8.4841984563
  H         9.1923382119       13.7437535226        8.2426131631
  H         7.4246455670       13.9982501096        8.3531728195
  H        15.4244421680       14.3870768880        8.8378288563
  H        16.6292666803       14.9734948281       10.0087636393
  H        15.0748563511       15.8582232128        9.8139225830
  H        16.9035099358       13.7501182592       11.7037289930
  H        15.8486793272       12.3215592897       11.8665574354
  H        15.5815837400       13.7360480197       12.9215650189
  S        17.8880983034       12.2221272585        8.5213716311
  N        11.9001504436        9.3981137686        7.8489658334
  C        17.4692307585       10.7221353399        7.8723842399
  C        18.5638903952        9.8140834974        7.2675279590
  C        16.0604185876       10.3107510808        7.8699554626
  C        15.4898159140        9.4261071914        6.8949394258
  C        14.1183153932        9.1485563886        6.8529841816
  C        13.2394769980        9.6941110988        7.8482549081
  C        13.8098388447       10.5500654628        8.8534603174
  C        15.1615367580       10.8527157831        8.8434271409
  C        18.3603023245        8.3284697888        7.6392717897
  C        19.9560793335       10.2051482750        7.7955731188
  C        18.6063930073        9.9937494245        5.7278165957
  C        11.3345733007        8.5501142225        6.8062205721
  C        11.0150470805        9.9742844833        8.8603117366
  H        16.1223930696        8.9912330997        6.1173010470
  H        13.7272527637        8.5193094918        6.0423589131
  H        13.1673233105       10.9682651636        9.6439973936
  H        15.5891810521       11.5171728501        9.6127293143
  H        18.3441348935        8.1995099325        8.7382889968
  H        17.4394449027        7.8846838763        7.2299009943
  H        19.2038725269        7.7371143323        7.2364747727
  H        20.2001742313       11.2450266751        7.5226631412
  H        20.7082805367        9.5319758238        7.3424928336
  H        19.9995069639       10.1143225810        8.8976242322
  H        18.7717234585       11.0525497097        5.4542288228
  H        17.6877011187        9.6592649165        5.2126759646
  H        19.4553242125        9.4047754351        5.3232183119
  H        11.4545060870        9.0141122481        5.8046408035
  H        10.2506477702        8.4294803918        6.9779033523
  H        11.8053461417        7.5449600809        6.7840099231
  H         9.9765620471        9.6528325790        8.6728863307
  H        11.0309221820       11.0815691384        8.8367809337
  H        11.3001081392        9.6656016874        9.8886885969
  S        22.4319763302       16.1225532046       11.5513048400
  N        28.4187149122       13.2926548185       10.8863108350
  C        22.8507166459       14.6224774632       10.9024205815
  C        21.7561181250       13.7144518576       10.2974805888
  C        24.2595434421       14.2110677327       10.9001626628
  C        24.8304773183       13.3265987425        9.9253360187
  C        26.2020924260       13.0488959617        9.8836131623
  C        27.0803229601       13.5932730898       10.8806435354
  C        26.5097913523       14.4505981963       11.8840208184
  C        25.1583341332       14.7535286756       11.8736099906
  C        21.9595602813       12.2288211794       10.6692182539
  C        20.3639629196       14.1057342116       10.8255074769
  C        21.7135822125       13.8941856630        8.7577451456
  C        28.9850814883       12.4503955788        9.8386578771
  C        29.3051889888       13.8741993147       11.8927533897
  H        24.1979458355       12.8915990604        9.1476059641
  H        26.5931187574       12.4201149912        9.0726756601
  H        27.1525856185       14.8688489798       12.6745319662
  H        24.7306382584       15.4182752453       12.6425357491
  H        21.9757708578       12.0997853696       11.7682022287
  H        22.8803610091       11.7849393785       10.2597721995
  H        21.1159146865       11.6375962327       10.2663958688
  H        20.1200197632       15.1456341275       10.5524376168
  H        19.6116680381       13.4326289816       10.3725495199
  H        20.3205100974       14.0151491970       11.9275675067
  H        21.5486352167       14.9530913384        8.4842905358
  H        22.6322530336       13.5594646905        8.2426127257
  H        20.8644707241       13.3054899513        8.3532158346
  H        28.8643010496       12.9164839471        8.8378529405
  H        30.0693086062       12.3300909189       10.0086624859
  H        28.5150711530       11.4450920740        9.8136874473
  H        30.3434497641       13.5529002691       11.7037391554
  H        29.2887055673       14.9815228943       11.8666244724
  H        29.0216071190       13.5670127524       12.9216598545
  S         4.4480579834        7.2805679839        8.5214521004
  N        -1.5397763552       10.1048952637        7.8490852193
  C         4.0292129452        8.7805806477        7.8724640318
  C         5.1239215910        9.6885830248        7.2675595581
  C         2.6203989335        9.1920101327        7.8699450900
  C         2.0499097191       10.0765663461        6.8950158028
  C         0.6782198079       10.3541392150        6.8528560390
  C        -0.2005098637        9.8085536402        7.8484280539
  C         0.3698360557        8.9527179914        8.8534154255
  C         1.7214667553        8.6498292984        8.8434068311
  C         4.9204197563       11.1742474051        7.6392470256
  C         6.5160781938        9.2973261352        7.7955526178
  C         5.1664017043        9.5088438157        5.7278557279
  C        -2.1054585553       10.9524882102        6.8061649745
  C        -2.4249223139        9.5286257658        8.8604166585
  H         2.6824329954       10.5116442335        6.1174627912
  H         0.2871969549       10.9830498865        6.0422311415
  H        -0.2727205000        8.5344431118        9.6440826993
  H         2.1491001242        7.9851634302        9.6124489682
  H         4.9042146293       11.3032928524        8.7382542333
  H         3.9995685923       11.6180365597        7.2298511473
  H         5.7639704212       11.7656078351        7.2364184696
  H         6.7599705259        8.2574296121        7.5224675970
  H         7.2683856691        9.9704322977        7.3425902717
  H         6.5595104351        9.3879023270        8.8976116604
  H         5.3313666072        8.4499450017        5.4543609725
  H         4.2477959744        9.8435314922        5.2126704180
  H         6.0155196523       10.0974964039        5.3232089588
  H        -1.9853556845       10.4883304932        5.8046586944
  H        -3.1893929504       11.0729320634        6.9778020845
  H        -1.6348666135       11.9577232004        6.7837783557
  H        -3.4633739308        9.8501487116        8.6728958510
  H        -2.4091062832        8.4213457692        8.8368512212
  H        -2.1399097881        9.8373396350        9.8887783101
  S        35.8718891705       11.1808198418       11.5511907785
  N        41.8587861224       14.0102902145       10.8861723503
  C        36.2906791835       12.6808906520       10.9023314436
  C        35.1961219113       13.5889812280       10.2974409048
  C        37.6995367717       13.0922071033       10.9002030797
  C        38.2705011928       13.9767531295        9.9252346455
  C        39.6420745798       14.2544184740        9.8837401631
  C        40.5203079908       13.7100654746       10.8804391834
  C        39.9498446722       12.8526138511       11.8840817195
  C        38.5981788603       12.5499388107       11.8736127628
  C        35.3997339847       15.0745485114       10.6692603150
  C        33.8039388256       13.1978577563       10.8255187595
  C        35.1535698893       13.4092629026        8.7577018078
  C        42.4250548376       14.8530018952        9.8387076289
  C        42.7452279945       13.4288869518       11.8926448698
  H        37.6379996598       14.4115271638        9.1474531041
  H        40.0330627103       14.8835204258        9.0728017387
  H        40.5925160360       12.4344471349       12.6744229939
  H        38.1705506032       11.8854032464       12.6428071537
  H        35.4158642809       15.2034674609       11.7682582099
  H        36.3205968467       15.5183455312       10.2598897524
  H        34.5561371592       15.6659002494       10.2664733304
  H        33.5598391611       12.1579620189       10.5526235672
  H        33.0517024328       13.8709903028       10.3724582503
  H        33.7605018769       13.2886517689       11.9275739364
  H        34.9882758072       12.3504415181        8.4841977433
  H        36.0723388484       13.7437529865        8.2426135201
  H        34.3046458382       13.9982504914        8.3531716251
  H        42.3044438230       14.3870775928        8.8378295565
  H        43.5092708305       14.9734974029       10.0087606133
  H        41.9548579596       15.8582217957        9.8139231909
  H        43.7835147970       13.7501164032       11.7037320240
  H        42.7286813356       12.3215583947       11.8665585528
  H        42.4615863235       13.7360483654       12.9215650440
  S        44.7681002747       12.2221314158        8.5213732782
  N        38.7801629932        9.3981151941        7.8489692397
  C        44.3492293076       10.7221323381        7.8723825775
  C        45.4438919690        9.8140843429        7.2675279865
  C        42.9403992881       10.3107560341        7.8699659566
  C        42.3698710095        9.4261089275        6.8949266548
  C        40.9982631891        9.1485434463        6.8529798262
  C        40.1194943879        9.6941076522        7.8482475740
  C        40.6897947282       10.5500643532        8.8534739369
  C        42.0415818952       10.8527215516        8.8434197105
  C        45.2403035277        8.3284715686        7.6392727958
  C        46.8360819781       10.2051471046        7.7955729430
  C        45.4863950467        9.9937502981        5.7278183112
  C        38.2145704326        8.5501114784        6.8062191838
  C        37.8950428999        9.9742831337        8.8603116077
  H        43.0023850821        8.9912389935        6.1173111181
  H        40.6072576108        8.5193144409        6.0423659952
  H        40.0473306657       10.9682608341        9.6439891096
  H        42.4691793877       11.5171696183        9.6127256350
  H        45.2241340876        8.1995092994        8.7382885598
  H        44.3194447681        7.8846844645        7.2299012166
  H        46.0838723575        7.7371131306        7.2364752485
  H        47.0801749884       11.2450272156        7.5226634104
  H        47.5882855060        9.5319757271        7.3424928842
  H        46.8795094780       10.1143224450        8.8976232369
  H        45.6517231843       11.0525494611        5.4542278281
  H        44.5677018126        9.6592646123        5.2126754241
  H        46.3353256366        9.4047761935        5.3232175828
  H        38.3345064199        9.0141120563        5.8046414250
  H        37.1306478374        8.4294801641        6.9779030437
  H        38.6853455335        7.5449597823        6.7840092186
  H        36.8565626216        9.6528327434        8.6728876928
  H        37.9109229543       11.0815695261        8.8367805244
  H        38.1801089278        9.6656017997        9.8886894432
  S        49.3119726410       16.1225574905       11.5513061992
  N        55.2987016290       13.2926613754       10.8863203254
  C        49.7307181638       14.6224739024       10.9024174595
  C        48.6361170257       13.7144531018       10.2974802781
  C        51.1395686901       14.2110796754       10.9001832751
  C        51.7104239945       13.3265959839        9.9253164759
  C        53.0821464237       13.0488906570        9.8836198549
  C        53.9603071483       13.5932579957       10.8806196479
  C        53.3898516416       14.4506057396       11.8840506515
  C        52.0382755167       14.7535297665       11.8735929588
  C        48.8395605671       12.2288230867       10.6692189107
  C        47.2439630278       14.1057329741       10.8255074001
  C        48.5935809715       13.8941866592        8.7577466260
  C        55.8650880668       12.4503906513        9.8386535747
  C        56.1851983317       13.8741962059       11.8927524645
  H        51.0779571487       12.8916065825        9.1476187213
  H        53.4731154606       12.4201174307        9.0726790135
  H        54.0325732722       14.8688407707       12.6745165188
  H        51.6106404727       15.4182717374       12.6425334390
  H        48.8557720699       12.0997848790       11.7682014119
  H        49.7603619958       11.7849399202       10.2597724441
  H        47.9959158394       11.6375949581       10.2663964477
  H        47.0000196774       15.1456343129       10.5524381620
  H        46.4916652226       13.4326287445       10.3725508480
  H        47.2005111971       14.0151493051       11.9275666501
  H        48.4286359773       14.9530909521        8.4842893148
  H        49.5122531191       13.5594644505        8.2426123894
  H        47.7444703168       13.3054906081        8.3532143676
  H        55.7443026615       12.9164837128        8.8378537198
  H        56.9493106331       12.3300897293       10.0086614720
  H        55.3950729103       11.4450919765        9.8136871788
  H        57.2234495381       13.5529014337       11.7037414556
  H        56.1687061667       14.9815235227       11.8666236609
  H        55.9016069881       13.5670122709       12.9216615533
  S        31.3280578238        7.2805693040        8.5214521299
  N        25.3402281915       10.1048913936        7.8490867397
  C        30.9092159957        8.7805805507        7.8724638488
  C        32.0039220748        9.6885829731        7.2675600761
  C        29.5004002656        9.1920089935        7.8699457522
  C        28.9298988173       10.0765673046        6.8950171987
  C        27.5582312668       10.3541367474        6.8528567928
  C        26.6794809979        9.8085573003        7.8484260266
  C        27.2498420774        8.9527135856        8.8534199759
  C        28.6014607151        8.6498331882        8.8434034097
  C        31.8004215515       11.1742471274        7.6392472212
  C        33.3960789035        9.2973261851        7.7955526333
  C        32.0464018521        9.5088437919        5.7278563129
  C        24.7745407054       10.9524880239        6.8061642434
  C        24.4550758192        9.5286265641        8.8604154748
  H        29.5624338730       10.5116450079        6.1174616926
  H        27.1671947828       10.9830505533        6.0422298842
  H        26.6072795048        8.5344438926        9.6440818626
  H        29.0291004576        7.9851618585        9.6124507203
  H        31.7842157790       11.3032932458        8.7382542171
  H        30.8795701345       11.6180367050        7.2298511448
  H        32.6439720003       11.7656082148        7.2364185502
  H        33.6399711158        8.2574293226        7.5224673878
  H        34.1483865765        9.9704326434        7.3425894608
  H        33.4395126447        9.3879021505        8.8976114331
  H        32.2113676052        8.4499451435        5.4543607503
  H        31.1277964231        9.8435311216        5.2126705589
  H        32.8955201147       10.0974966120        5.3232086963
  H        24.8946454076       10.4883300078        5.8046582115
  H        23.6906076083       11.0729320766        6.9778019795
  H        25.2451347182       11.9577230107        6.7837791974
  H        23.4166255467        9.8501479709        8.6728956204
  H        24.4708939279        8.4213450376        8.8368510679
  H        24.7400906704        9.8373399816        9.8887788355
    1088
 i =       11, E =     -3369.1748702001
  S         8.9923734535        3.3799581065        5.4911986159
  N        14.9804067788        6.2089221350        4.8266717824
  C         9.4100025826        4.8795292019        4.8421496001
  C         8.3148801024        5.7876167355        4.2369260433
  C        10.8199241176        5.2922639386        4.8386691827
  C        11.3908127830        6.1732625242        3.8675937891
  C        12.7610021315        6.4515484589        3.8257163745
  C        13.6409198991        5.9102268899        4.8197580693
  C        13.0739944034        5.0532761542        5.8242003964
  C        11.7156136679        4.7492729571        5.8124082693
  C         8.5201551890        7.2748654530        4.6081536837
  C         6.9235157508        5.3965367621        4.7653663308
  C         8.2733479796        5.6086372711        2.6957396638
  C        15.5457396272        7.0528406604        3.7773518460
  C        15.8651142317        5.6271806852        5.8324953041
  H        10.7573527132        6.6102970047        3.0869808666
  H        13.1532829406        7.0819316718        3.0145146425
  H        13.7119887879        4.6338632653        6.6136091868
  H        11.2910076136        4.0850298381        6.5818066096
  H         8.5353807065        7.4028645020        5.7097941206
  H         9.4440468467        7.7171284736        4.1997465119
  H         7.6732623411        7.8652270119        4.2070738400
  H         6.6799565061        4.3546973333        4.4923340905
  H         6.1705736439        6.0722691102        4.3119545948
  H         6.8801976101        5.4879731302        5.8688815504
  H         8.1080406918        4.5473471957        2.4243677572
  H         9.1943408111        5.9431042691        2.1830763522
  H         7.4232660743        6.1978569201        2.2936657472
  H        15.4244020782        6.5857981093        2.7777648652
  H        16.6288789034        7.1721824023        3.9493299017
  H        15.0743217080        8.0578613256        3.7544072912
  H        16.9033516786        5.9502343104        5.6436104667
  H        15.8482642942        4.5183546004        5.8063506605
  H        15.5818819852        5.9358777136        6.8621285175
  S        17.8876090380        4.4209877829        2.4613933730
  N        11.8984968885        1.5976035829        1.7894324653
  C        17.4699200095        2.9214823068        1.8122021050
  C        18.5651343841        2.0134458491        1.2070105868
  C        16.0600266256        2.5087142254        1.8084421748
  C        15.4894993029        1.6275635942        0.8372846543
  C        14.1193967882        1.3494729283        0.7949509600
  C        13.2388541654        1.8919830152        1.7874712908
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  H        34.9880401158       12.3483467653        8.4843671053
  H        36.0743415351       13.7441037708        8.2430766353
  H        34.3032663487       13.9988574587        8.3536649213
  H        42.3044036008       14.3867984987        8.8377644025
  H        43.5088832486       14.9731846660       10.0093272750
  H        41.9543226482       15.8588612158        9.8144077796
  H        43.7833575819       13.7512333467       11.7036122503
  H        42.7282664638       12.3193535623       11.8663519066
  H        42.4618844911       13.7368780897       12.9221287725
  S        44.7676102928       12.2219888190        8.5213929232
  N        38.7785056740        9.3986023247        7.8494332745
  C        44.3499192475       10.7224838563        7.8722030376
  C        45.4451351690        9.8144465873        7.2670111405
  C        42.9400297185       10.3097150387        7.8684404266
  C        42.3694979862        9.4285620102        6.8972813487
  C        40.9994019508        9.1504738790        6.8549515848
  C        40.1188509047        9.6929807045        7.8474713639
  C        40.6856841236       10.5484401995        8.8535470589
  C        42.0440901260       10.8523427623        8.8421937749
  C        45.2398831331        8.3271566849        7.6381828366
  C        46.8364995849       10.2054598617        7.7954208931
  C        45.4866246592        9.9933846513        5.7258493165
  C        38.2138703644        8.5493085191        6.8047929786
  C        37.8951488854        9.9750231720        8.8600827248
  H        43.0030554204        8.9914512027        6.1168396299
  H        40.6070394502        8.5198806063        6.0440198852
  H        40.0478328502       10.9678385703        9.6431538731
  H        42.4687216259       11.5165237066        9.6117441804
  H        45.2246203065        8.1991126055        8.7398194728
  H        44.3159957165        7.8849023732        7.2297577490
  H        46.0867545111        7.7367857716        7.2370745472
  H        47.0800623197       11.2472974603        7.5223736017
  H        47.5894107304        9.5297012558        7.3419904163
  H        46.8798148876       10.1140034028        8.8989366479
  H        45.6519575743       11.0546457031        5.4544003728
  H        44.5656840098        9.6589096205        5.2131368946
  H        46.3367005809        9.4041721763        5.3237180951
  H        38.3345045644        9.0143062439        5.8044473758
  H        37.1310239701        8.4298092986        6.9784133366
  H        38.6859069512        7.5443752771        6.7845236891
  H        36.8567219841        9.6517317138        8.6727145568
  H        37.9112879076       11.0838107327        8.8366153097
  H        38.1798814335        9.6647110145        9.8891165923
  S        49.3124546312       16.1224117717       11.5513113410
  N        55.3003338487       13.2930627955       10.8868610718
  C        49.7300415592       14.6228326181       10.9022276967
  C        48.6348761606       13.7148062590       10.2969677052
  C        51.1399523087       14.2100718566       10.8987001887
  C        51.7108124298       13.3290338586        9.9276377818
  C        53.0810127700       13.0508460648        9.8856959940
  C        53.9609141959       13.5920040790       10.8798222593
  C        53.3940175023       14.4490146983       11.8842547424
  C        52.0356914274       14.7531657412       11.8723480318
  C        48.8399967596       12.2275129150       10.6681126340
  C        47.2435465047       14.1060662549       10.8253532917
  C        48.5933690657       13.8938270061        8.7557800721
  C        55.8657612115       12.4495427128        9.8372845678
  C        56.1850927677       13.8748892408       11.8925885069
  H        51.0773075493       12.8918438985        9.1471437651
  H        53.4733568815       12.4206670664        9.0743503565
  H        54.0320252390       14.8684064840       12.6736729273
  H        51.6110958549       15.4176492002       12.6415468947
  H        48.8552849454       12.0993876378       11.7697384428
  H        49.7638100926       11.7851576538       10.2596309640
  H        47.9930341160       11.6372697601       10.2669963862
  H        47.0001308951       15.1478948441       10.5521504525
  H        46.4905301087       13.4303462434       10.3720415399
  H        47.2002079475       14.0148282937       11.9288829205
  H        48.4283968872       14.9551801988        8.4844577852
  H        49.5142513674       13.5591105118        8.2430795632
  H        47.7430893387       13.3048834613        8.3537062642
  H        55.7442672525       12.9167635167        8.8377974706
  H        56.9489271443       12.3304023768       10.0092257302
  H        55.3945385390       11.4444477857        9.8141696696
  H        57.2232956431       13.5517869094       11.7036274525
  H        56.1682881157       14.9837256093       11.8664148680
  H        55.9019051033       13.5661847886       12.9222276427
  S        31.3275655833        7.2807141524        8.5214719465
  N        25.3385680113       10.1043637457        7.8495915913
  C        30.9099080585        8.7802357359        7.8722737985
  C        32.0051638337        9.6882290324        7.2670453602
  C        29.5000119852        9.1929961503        7.8684812845
  C        28.9295014859       10.0741627666        6.8973282900
  C        27.5593815308       10.3521350507        6.8549221949
  C        26.6788652212        9.8097769603        7.8475259451
  C        27.2456582271        8.9542700205        8.8535937313
  C        28.6040458102        8.6502398997        8.8421226132
  C        31.7999973098       11.1755559730        7.6381570360
  C        33.3964892108        9.2970032963        7.7953998647
  C        32.0466219436        9.5091956276        5.7258848845
  C        24.7738524013       10.9533024489        6.8047213229
  C        24.4551729648        9.5278994609        8.8601722760
  H        29.5630969859       10.5114217408        6.1169960690
  H        27.1669622139       10.9825157668        6.0438517722
  H        26.6078127168        8.5348892008        9.6432059761
  H        29.0286416299        7.9858043159        9.6114829308
  H        31.7847036336       11.3036891630        8.7397832500
  H        30.8761233834       11.6178183991        7.2297094253
  H        32.6468545100       11.7659324051        7.2370185548
  H        33.6398641951        8.2551636447        7.5221788845
  H        34.1495154299        9.9727103703        7.3420817831
  H        33.4398184679        9.3882222687        8.8989321929
  H        32.2116055455        8.4478550547        5.4545325150
  H        31.1257822902        9.8438902567        5.2131349520
  H        32.8968950569       10.0981008323        5.3237094018
  H        24.8946385544       10.4881357088        5.8044728587
  H        23.6909806224       11.0726027868        6.9783094584
  H        25.2456955018       11.9583107209        6.7842926345
  H        23.4167827408        9.8512457055        8.6727285456
  H        24.4712616437        8.4191052360        8.8366843586
  H        24.7398642017        9.8382290731        9.8892080968
    1088
 i =       12, E =     -3369.1784776089
  S         8.9932246265        3.3801738800        5.4911065885
  N        14.9822514685        6.2088908345        4.8261361971
  C         9.4094975743        4.8795365566        4.8417629165
  C         8.3135694861        5.7874896965        4.2363453701
  C        10.8195786948        5.2923772660        4.8381654224
  C        11.3918785052        6.1715225949        3.8688375136
  C        12.7598743877        6.4500927550        3.8278178088
  C        13.6425616917        5.9109607606        4.8202728074
  C        13.0756454754        5.0549858441        5.8236009675
  C        11.7157008965        4.7501898252        5.8111389524
  C         8.5203698482        7.2767474614        4.6075818175
  C         6.9217074613        5.3958758641        4.7652747244
  C         8.2731882798        5.6086855663        2.6934335455
  C        15.5462508085        7.0536814547        3.7764418877
  C        15.8652305850        5.6260262381        5.8324653584
  H        10.7594485272        6.6090327219        3.0859635147
  H        13.1522100009        7.0813971815        3.0171894043
  H        13.7104583852        4.6340017612        6.6140246130
  H        11.2930487559        4.0853600813        6.5808068718
  H         8.5350023483        7.4035447188        5.7111150674
  H         9.4473194690        7.7176590559        4.2001833171
  H         7.6711469859        7.8663252944        4.2077214563
  H         6.6773389284        4.3524769613        4.4931092877
  H         6.1688947925        6.0736153698        4.3119132381
  H         6.8785559238        5.4877299349        5.8700561700
  H         8.1082627434        4.5455488536        2.4249557691
  H         9.1962072103        5.9432918374        2.1821087928
  H         7.4223980592        6.1985122742        2.2933956019
  H        15.4245681777        6.5859954578        2.7773849388
  H        16.6285018381        7.1718640319        3.9503256525
  H        15.0738208237        8.0586840302        3.7548449139
  H        16.9031176905        5.9509794507        5.6431713385
  H        15.8483342332        4.5163894336        5.8061258870
  H        15.5820938019        5.9366375171        6.8620894908
  S        17.8867414137        4.4207628930        2.4613302519
  N        11.8965846286        1.5979495836        1.7885844425
  C        17.4704327371        2.9214615816        1.8118221465
  C        18.5664493680        2.0135708177        1.2064306161
  C        16.0603817615        2.5085947997        1.8079265036
  C        15.4884499622        1.6292679589        0.8385174711
  C        14.1205329165        1.3509739360        0.7969533032
  C        13.2371760514        1.8913953981        1.7877995750
  C        13.8039847076        2.7457589328        2.7928451094
  C        15.1640058611        3.0503859726        2.7808970247
  C        18.3596733897        0.5242764702        1.5776226872
  C        19.9582996453        2.4051202323        1.7353343445
  C        18.6067839664        2.1923433643       -0.3364567796
  C        11.3333337910        0.7475557428        0.7437146548
  C        11.0150151190        2.1752637749        2.7998825685
  H        16.1209945505        1.1916789757        0.0558337743
  H        13.7281539668        0.7194034066       -0.0133858583
  H        13.1693306939        3.1666722891        3.5834973099
  H        15.5866515110        3.7151256296        3.5507578219
  H        18.3450024537        0.3974320546        2.6811421454
  H        17.4327278035        0.0833747347        1.1701971134
  H        19.2088764929       -0.0653079045        1.1777233979
  H        20.2026851572        3.4485209395        1.4631506053
  H        20.7110811180        1.7273600612        1.2819504770
  H        20.0014577796        2.3132494387        2.8401166515
  H        18.7717342492        3.2554502085       -0.6050050658
  H        17.6838008713        1.8577195562       -0.8478271345
  H        19.4575618082        1.6025200950       -0.7365399019
  H        11.4542306878        1.2128998052       -0.2562665181
  H        10.2513848915        0.6291572719        0.9192750261
  H        11.8064598875       -0.2573289091        0.7250217476
  H         9.9769565005        1.8500119589        2.6121453645
  H        11.0311115656        3.2848571898        2.7764738207
  H        11.2998499510        1.8627952187        3.8287485995
  S        22.4333105625        8.3211908797        5.4912164375
  N        28.4221830041        5.4920981445        4.8263330034
  C        22.8495347698        6.8218227219        4.8418333303
  C        21.7535678314        5.9139266523        4.2363863974
  C        24.2596104713        6.4089738845        4.8382053360
  C        24.8318831652        5.5297650230        3.8688787039
  C        26.1998765661        5.2513156923        3.8278097781
  C        27.0825476849        5.7902476828        4.8203178813
  C        26.5156869569        6.6463239933        5.8236714074
  C        25.1557588068        6.9512372035        5.8110665700
  C        21.9602162929        4.4246353511        4.6075418582
  C        20.3617407656        6.3057295889        4.7652627689
  C        21.7132152833        6.0927877865        2.6934721020
  C        28.9862681423        4.6476940225        3.7763709470
  C        29.3052119078        6.0750394337        5.8325574733
  H        24.1994061397        5.0921208319        3.0861210830
  H        26.5922794050        4.6201828393        3.0170280187
  H        27.1504867299        7.0672660206        6.6140755848
  H        24.7331400058        7.6163135291        6.5805613621
  H        21.9748982764        4.2977130044        5.7110594290
  H        22.8870811575        3.9836315878        4.2000663711
  H        21.1109158562        3.8351730155        4.2076468303
  H        20.1175076202        7.3491136604        4.4929263433
  H        19.6088506804        5.6279978722        4.3119957660
  H        20.3185649310        6.2140681940        5.8700622260
  H        21.5486150017        7.1559765990        2.4250436845
  H        22.6361169142        5.7579201980        2.1821158411
  H        20.8622251337        5.5032276681        2.2934387636
  H        28.8644344701        5.1155690413        2.7774232697
  H        30.0685503761        4.5297139978        3.9502132671
  H        28.5140344327        3.6426159520        3.7546019785
  H        30.3430675109        5.7500446578        5.6431954055
  H        29.2883525831        7.1846863988        5.8061890325
  H        29.0221181676        5.7644320176        6.8621930119
  S         4.4466943794       -0.5200581304        2.4614059466
  N        -1.5433489875        2.3030066027        1.7887420908
  C         4.0304204940        0.9792540214        1.8118871586
  C         5.1264732950        1.8871065610        1.2064650808
  C         2.6203687442        1.3920988687        1.8079696967
  C         2.0484397157        2.2714673844        0.8385596652
  C         0.6805362631        2.5496203098        0.7969349949
  C        -0.2028077749        2.0093835271        1.7878372647
  C         0.3639640057        1.1549322382        2.7929026275
  C         1.7239574048        0.8502037372        2.7808285567
  C         4.9197850088        3.3764276248        1.5775974513
  C         6.5182861880        1.4953425312        1.7353143745
  C         5.1667743348        1.7082292198       -0.3364220712
  C        -2.1066813285        3.1530618688        0.7436405765
  C        -2.4249612412        1.7256625816        2.7999703073
  H         2.6810386753        2.7091822729        0.0559816960
  H         0.2880772533        3.1810172549       -0.0135567730
  H        -0.2706858941        0.7340547664        3.5835401429
  H         2.1465735966        0.1852140900        3.5505046693
  H         4.9050887124        3.5033644357        2.6811054574
  H         3.9928566465        3.8173401251        1.1701496520
  H         5.7689770823        3.9660151948        1.1776680236
  H         6.7624929653        0.4519442972        1.4629563478
  H         7.2711891891        2.1730564620        1.2820396200
  H         6.5614626371        1.5869832615        2.8401176771
  H         5.3313849255        0.6450532250       -0.6048753978
  H         4.2439016422        2.0430857797       -0.8478269745
  H         6.0177536611        2.2977532791       -0.7365458885
  H        -1.9856397153        2.6875414448       -0.2562365679
  H        -3.1886627540        3.2712622557        0.9191627170
  H        -1.6337510138        4.1580252616        0.7247847173
  H        -3.4629898191        2.0509635949        2.6121677770
  H        -2.4089111200        0.6160616425        2.7765426063
  H        -2.1401675748        2.0381380247        3.8288452390
  S        35.8732210034        3.3801746954        5.4911061037
  N        41.8622575637        6.2088892824        4.8261348700
  C        36.2894974651        4.8795354125        4.8417634180
  C        35.1935697055        5.7874894149        4.2363452453
  C        37.6995762858        5.2923774615        4.8381634926
  C        38.2718845079        6.1715220284        3.8688389251
  C        39.6398709005        6.4500922179        3.8278172995
  C        40.5225678785        5.9109592779        4.8202752075
  C        39.9556414970        5.0549861204        5.8235982915
  C        38.5957073435        4.7501889995        5.8111420640
  C        35.4003692168        7.2767476347        4.6075815779
  C        33.8017078607        5.3958757496        4.7652747758
  C        35.1531881916        5.6086854329        2.6934330894
  C        42.4262541300        7.0536812465        3.7764420602
  C        42.7452343907        5.6260255767        5.8324656258
  H        37.6394476861        6.6090335897        3.0859624488
  H        40.0322117965        7.0813981626        3.0171876753
  H        40.5904603664        4.6340006978        6.6140264408
  H        38.1730482022        4.0853613269        6.5808058598
  H        35.4150014224        7.4035446751        5.7111154262
  H        36.3273188131        7.7176591838        4.2001832538
  H        34.5511459753        7.8663255831        4.2077214110
  H        33.5573385660        4.3524768054        4.4931090914
  H        33.0488953378        6.0736161157        4.3119135201
  H        33.7585571019        5.4877297181        5.8700567386
  H        34.9882620497        4.5455483521        2.4249551930
  H        36.0762078970        5.9432912615        2.1821091890
  H        34.3023983103        6.1985128903        2.2933946920
  H        42.3045699113        6.5859958195        2.7773843881
  H        43.5085063834        7.1718663219        3.9503231581
  H        41.9538218786        8.0586839002        3.7548455854
  H        43.7831238775        5.9509784441        5.6431729650
  H        42.7283368010        4.5163885542        5.8061271222
  H        42.4620965587        5.9366379192        6.8620898312
  S        44.7667417664        4.4207628130        2.4613298305
  N        38.7765880124        1.5979460572        1.7885839454
  C        44.3504318312        2.9214635857        1.8118236139
  C        45.4464495365        2.0135714569        1.2064311618
  C        42.9403870299        2.5085938542        1.8079220760
  C        42.3684428814        1.6292687209        0.8385195869
  C        41.0005430857        1.3509744328        0.7969521347
  C        40.1171747547        1.8913969225        1.7878043137
  C        40.6839945696        2.7457572199        2.7928408091
  C        42.0439964865        3.0503899746        2.7809043264
  C        45.2396736597        0.5242766551        1.5776226250
  C        46.8383026833        2.4051202230        1.7353337550
  C        45.4867846304        2.1923433187       -0.3364569131
  C        38.2133357937        0.7475563421        0.7437161484
  C        37.8950184929        2.1752637231        2.7998825772
  H        43.0009999130        1.1916779675        0.0558305267
  H        40.6081519705        0.7194006393       -0.0133881951
  H        40.0493285874        3.1666732026        3.5834995544
  H        42.4666529760        3.7151238775        3.5507552333
  H        45.2250017852        0.3974316949        2.6811430921
  H        44.3127278642        0.0833755887        1.1701972939
  H        46.0888767207       -0.0653090755        1.1777236582
  H        47.0826862776        3.4485216649        1.4631506931
  H        47.5910858331        1.7273599546        1.2819501374
  H        46.8814604424        2.3132490401        2.8401171039
  H        45.6517342767        3.2554511167       -0.6050059026
  H        44.5638022234        1.8577193134       -0.8478273898
  H        46.3375636895        1.6025206617       -0.7365403574
  H        38.3342309049        1.2128996005       -0.2562662239
  H        37.1313843248        0.6291573626        0.9192755003
  H        38.6864592738       -0.2573301260        0.7250207524
  H        36.8569561110        1.8500111730        2.6121456342
  H        37.9111119990        3.2848566833        2.7764734175
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  C         6.9217077747       13.1968758750       10.8252748071
  C         8.2731885183       13.4096855747        8.7534334609
  C        15.5462507688       14.8546815876        9.8364416621
  C        15.8652306586       13.4270262271       11.8924652928
  H        10.7594496153       14.4100321573        9.1459644808
  H        13.1522090531       14.8823961047        9.0771904216
  H        13.7104581375       12.4350018290       12.6740245787
  H        11.2930488633       11.8863594648       12.6408080160
  H         8.5350023897       15.2045446054       11.7711150443
  H         9.4473196275       15.5186591736       10.2601831374
  H         7.6711470376       15.6673252806       10.2677213593
  H         6.6773390320       12.1534768537       10.5531092359
  H         6.1688953894       13.8746153263       10.3719131333
  H         6.8785560413       13.2887298957       11.9300561915
  H         8.1082628565       12.3465487756        8.4849558130
  H         9.1962075646       13.7442919481        8.2421085629
  H         7.4223981285       13.9995123533        8.3533957801
  H        15.4245679437       14.3869953961        8.8373848149
  H        16.6285011047       14.9728636786       10.0103257916
  H        15.0738205219       15.8596841043        9.8148448975
  H        16.9031168228       13.7519795226       11.7031709507
  H        15.8483338748       12.3173893347       11.8661257480
  H        15.5820933241       13.7376376284       12.9220893909
  S        17.8867415463       12.2217631190        8.5213299381
  N        11.8965845242        9.3989490485        7.8485835635
  C        17.4704324873       10.7224619274        7.8718222361
  C        18.5664493087        9.8145708468        7.2664306063
  C        16.0603821666       10.3095943031        7.8679253247
  C        15.4884502531        9.4302687855        6.8985182230
  C        14.1205329714        9.1519727950        6.8569515955
  C        13.2371756189        9.6923968808        7.8478017910
  C        13.8039856504       10.5467578115        8.8528432855
  C        15.1640047889       10.8513868525        8.8408984456
  C        18.3596734539        8.3252765225        7.6376226708
  C        19.9582997415       10.2061201919        7.7953343499
  C        18.6067839073        9.9933433556        5.7235432406
  C        11.3333337466        8.5485559047        6.8037148925
  C        11.0150153346        9.9762640516        8.8598827227
  H        16.1209948565        8.9926789910        6.1158335349
  H        13.7281541741        8.5204038999        6.0466146812
  H        13.1693303142       10.9676725564        9.6434979330
  H        15.5866515267       11.5161249552        9.6107573140
  H        18.3450024584        8.1984320471        8.7411421008
  H        17.4327278578        7.8843747873        7.2301970760
  H        19.2088764655        7.7356920783        7.2377234310
  H        20.2026852269       11.2495209472        7.5231505839
  H        20.7110811579        9.5283600373        7.3419504729
  H        20.0014578044       10.1142494438        8.9001166273
  H        18.7717341924       11.0564502486        5.4549949028
  H        17.6838008665        9.6587195621        5.2121729133
  H        19.4575618253        9.4035201368        5.3234601183
  H        11.4542305842        9.0138997067        5.8037334823
  H        10.2513847199        8.4301571526        6.9792748841
  H        11.8064597916        7.5436710131        6.7850216786
  H         9.9769561740        9.6510119580        8.6721454016
  H        11.0311114973       11.0858570067        8.8364738682
  H        11.2998497535        9.6637952179        9.8887484726
  S        22.4333104592       16.1221909384       11.5512163516
  N        28.4221828861       13.2930982131       10.8863329934
  C        22.8495346946       14.6228225489       10.9018331348
  C        21.7535677696       13.7149266547       10.2963863569
  C        24.2596108744       14.2099744904       10.8982059311
  C        24.8318824545       13.3307648154        9.9288779878
  C        26.1998773663       13.0523157332        9.8878098945
  C        27.0825472945       13.5912476016       10.8803176069
  C        26.5156870833       14.4473241997       11.8836717066
  C        25.1557584850       14.7522368257       11.8710657968
  C        21.9602163246       12.2256353488       10.6675418399
  C        20.3617407713       14.1067295255       10.8252627350
  C        21.7132152019       13.8937877531        8.7534720777
  C        28.9862681294       12.4486939986        9.8363709270
  C        29.3052119078       13.8760394138       11.8925574058
  H        24.1994064801       12.8931212247        9.1461214024
  H        26.5922792498       12.4211829906        9.0770282439
  H        27.1504866972       14.8682659533       12.6740755735
  H        24.7331398659       15.4173138002       12.6405616756
  H        21.9748983027       12.0987129478       11.7710594248
  H        22.8870812208       11.7846316212       10.2600662994
  H        21.1109158924       11.6361730070       10.2676468150
  H        20.1175075587       15.1501136295       10.5529263387
  H        19.6088507570       13.4289978707       10.3719958228
  H        20.3185649446       14.0150681889       11.9300622329
  H        21.5486150421       14.9569765324        8.4850437855
  H        22.6361169210       13.5589201463        8.2421158437
  H        20.8622251215       13.3042276583        8.3534387484
  H        28.8644344338       12.9165689943        8.8374232418
  H        30.0685502711       12.3307140034       10.0102132614
  H        28.5140344311       11.4436158978        9.8146019770
  H        30.3430673240       13.5510446531       11.7031952877
  H        29.2883524752       14.9856864062       11.8661889670
  H        29.0221180699       13.5654319892       12.9221929454
  S         4.4466945768        7.2809417246        8.5214057790
  N        -1.5433488876       10.1040061558        7.8487428741
  C         4.0304206847        8.7802541345        7.8718869811
  C         5.1264733727        9.6881065399        7.2664651252
  C         2.6203685532        9.1930981722        7.8679702886
  C         2.0484392216       10.0724676033        6.8985591399
  C         0.6805365400       10.3506191818        6.8569364491
  C        -0.2028074118        9.8103849211        7.8478353937
  C         0.3639630323        8.9559312392        8.8529043158
  C         1.7239583704        8.6512042060        8.8408273702
  C         4.9197850732       11.1774276674        7.6375974396
  C         6.5182861843        9.2963425845        7.7953143173
  C         5.1667741441        9.5092292215        5.7235779147
  C        -2.1066813931       10.9540620734        6.8036403801
  C        -2.4249614604        9.5266628053        8.8599700769
  H         2.6810387970       10.5101821231        6.1159816135
  H         0.2880770259       10.9820177416        6.0464425938
  H        -0.2706856192        8.5350551034        9.6435394859
  H         2.1465737380        7.9862137336        9.6105052346
  H         4.9050887305       11.3043644515        8.7411054085
  H         3.9928566992       11.6183401433        7.2301496451
  H         5.7689770971       11.7670152460        7.2376680379
  H         6.7624930103        8.2529443461        7.5229563345
  H         7.2711893058        9.9740564702        7.3420396385
  H         6.5614626846        9.3879832392        8.9001176328
  H         5.3313848720        8.4460531726        5.4551245246
  H         4.2439016499        9.8440857503        5.2121730226
  H         6.0177537228       10.0987532385        5.3234541434
  H        -1.9856397526       10.4885414252        5.8037634236
  H        -3.1886626934       11.0722622252        6.9791626647
  H        -1.6337510360       11.9590252724        6.7847847117
  H        -3.4629897430        9.8519634611        8.6721678161
  H        -2.4089111458        8.4170616347        8.8365425814
  H        -2.1401675609        9.8391380745        9.8888453307
  S        35.8732208678       11.1811747751       11.5511062280
  N        41.8622575868       14.0098894918       10.8861343194
  C        36.2894974410       12.6805353321       10.9017634537
  C        35.1935697834       13.5884894222       10.2963452308
  C        37.6995764065       13.0933778450       10.8981627395
  C        38.2718835805       13.9725213112        9.9288394281
  C        39.6398715918       14.2510932748        9.8878158279
  C        40.5225679352       13.7119582627       10.8802765553
  C        39.9556418232       12.8559867325       11.8835973260
  C        38.5957072433       12.5511884955       11.8711424794
  C        35.4003692381       15.0777476600       10.6675815396
  C        33.8017079047       13.1968756724       10.8252748576
  C        35.1531883647       13.4096854184        8.7534330990
  C        42.4262541387       14.8546811710        9.8364421441
  C        42.7452342072       13.4270254253       11.8924657657
  H        37.6394477544       14.4100334624        9.1459623565
  H        40.0322114587       14.8823976090        9.0771882193
  H        40.5904603224       12.4350005993       12.6740267512
  H        38.1730484419       11.8863616238       12.6408059389
  H        35.4150014194       15.2045446349       11.7711153444
  H        36.3273187944       15.5186591586       10.2601831926
  H        34.5511459731       15.6673256543       10.2677213929
  H        33.5573385376       12.1534767815       10.5531091013
  H        33.0488954269       13.8746161734       10.3719134287
  H        33.7585571162       13.2887296844       11.9300566980
  H        34.9882620837       12.3465482970        8.4849551375
  H        36.0762079969       13.7442912939        8.2421091200
  H        34.3023983251       13.9995128711        8.3533947487
  H        42.3045698627       14.3869958141        8.8373844083
  H        43.5085063325       14.9728662437       10.0103231691
  H        41.9538218302       15.8596839035        9.8148456096
  H        43.7831237927       13.7519784833       11.7031728725
  H        42.7283367408       12.3173885585       11.8661271867
  H        42.4620965141       13.7376379618       12.9220897237
  S        44.7667418036       12.2217630042        8.5213295741
  N        38.7765880282        9.3989463930        7.8485843366
  C        44.3504319257       10.7224635278        7.8718234797
  C        45.4464496311        9.8145715336        7.2664311715
  C        42.9403868421       10.3095943306        7.8679224960
  C        42.3684427063        9.4302685369        6.8985191069
  C        41.0005430080        9.1519751657        6.8569529043
  C        40.1171750333        9.6923961968        7.8478031656
  C        40.6839940262       10.5467578135        8.8528418278
  C        42.0439970920       10.8513896267        8.8409036064
  C        45.2396736151        8.3252766628        7.6376226402
  C        46.8383026800       10.2061201803        7.7953337197
  C        45.4867844439        9.9933432814        5.7235430482
  C        38.2133357338        8.5485562788        6.8037160438
  C        37.8950183307        9.9762636229        8.8598824449
  H        43.0009999398        8.9926781657        6.1158305083
  H        40.6081518607        8.5204003329        6.0466115211
  H        40.0493287207       10.9676729611        9.6434992014
  H        42.4666531347       11.5161241533        9.6107554554
  H        45.2250017497        8.1984316922        8.7411430718
  H        44.3127278559        7.8843756458        7.2301972677
  H        46.0888767557        7.7356909391        7.2377236598
  H        47.0826863318       11.2495216703        7.5231506797
  H        47.5910858554        9.5283599527        7.3419502184
  H        46.8814604600       10.1142490498        8.9001171192
  H        45.6517341801       11.0564511493        5.4549940690
  H        44.5638022557        9.6587193344        5.2121727853
  H        46.3375637627        9.4035206790        5.3234596479
  H        38.3342308749        9.0138995545        5.8037337288
  H        37.1313843198        8.4301573686        6.9792754766
  H        38.6864592209        7.5436698562        6.7850207017
  H        36.8569561916        9.6510112211        8.6721456965
  H        37.9111120306       11.0858567100        8.8364734627
  H        38.1798501154        9.6637956412        9.8887490411
  S        49.3133084805       16.1221907234       11.5512154203
  N        55.3021848192       13.2930941442       10.8863320404
  C        49.7295368507       14.6228247101       10.9018341482
  C        48.6335683574       13.7149270800       10.2963860742
  C        51.1396058014       14.2099735643       10.8982016550
  C        51.7118913479       13.3307659956        9.9288800286
  C        53.0798694499       13.0523170166        9.8878096239
  C        53.9625500624       13.5912498148       10.8803223123
  C        53.3956782817       14.4473215197       11.8836652751
  C        52.0357696926       14.7522409691       11.8710745651
  C        48.8402175416       12.2256355268       10.6675415540
  C        47.2417405982       14.1067295813       10.8252624666
  C        48.5932153580       13.8937877039        8.7534714923
  C        55.8662682176       12.4486945097        9.8363723509
  C        56.1852100179       13.8760395688       11.8925584930
  H        51.0794032286       12.8931205983        9.1461184858
  H        53.4722811241       12.4211804453        9.0770259199
  H        54.0304898869       14.8682668637       12.6740779680
  H        51.6131391997       15.4173106338       12.6405584257
  H        48.8548995902       12.0987128179       11.7710600307
  H        49.7670824188       11.7846323362       10.2600663820
  H        47.9909169083       11.6361719865       10.2676471067
  H        46.9975072319       15.1501139970       10.5529266791
  H        46.4888485533       13.4289975614       10.3719969512
  H        47.1985662077       14.0150680770       11.9300630053
  H        48.4286155894       14.9569774508        8.4850426526
  H        49.5161165354       13.5589199712        8.2421158238
  H        47.7422243381       13.3042281129        8.3534376463
  H        55.7444365210       12.9165685711        8.8374239458
  H        56.9485528085       12.3307131590       10.0102130525
  H        55.3940367072       11.4436153302        9.8146014097
  H        57.2230687600       13.5510442258       11.7031960486
  H        56.1683538136       14.9856850383       11.8661885263
  H        55.9021193640       13.5654323328       12.9221930633
  S        31.3266952522        7.2809415486        8.5214064941
  N        25.3366487000       10.1040051603        7.8487419279
  C        30.9104216010        8.7802547671        7.8718870731
  C        32.0064745744        9.6881067914        7.2664651529
  C        29.5003682533        9.1930984036        7.8679699944
  C        28.9284409524       10.0724679809        6.8985583844
  C        27.5605327627       10.3506194534        6.8569370886
  C        26.6771938001        9.8103841119        7.8478363086
  C        27.2439615610        8.9559328888        8.8529029494
  C        28.6039591612        8.6512030522        8.8408284739
  C        31.7997867375       11.1774280515        7.6375975720
  C        33.3982880372        9.2963423975        7.7953141078
  C        32.0467748022        9.5092292519        5.7235778522
  C        24.7733195822       10.9540612482        6.8036406805
  C        24.4550385215        9.5266623289        8.8599700657
  H        29.5610384632       10.5101822210        6.1159819331
  H        27.1680766455       10.9820167815        6.0464431231
  H        26.6093141729        8.5350549999        9.6435400020
  H        29.0265731990        7.9862139175        9.6105048891
  H        31.7850900625       11.3043648089        8.7411059375
  H        30.8728582288       11.6183403284        7.2301495010
  H        32.6489790107       11.7670155086        7.2376679845
  H        33.6424936120        8.2529438813        7.5229559876
  H        34.1511901518        9.9740567737        7.3420387122
  H        33.4414649749        9.3879831922        8.9001179192
  H        32.2113859407        8.4460530260        5.4551244292
  H        31.1239016584        9.8440855070        5.2121731120
  H        32.8977541098       10.0987535367        5.3234540571
  H        24.8943611633       10.4885413838        5.8037637242
  H        23.6913382568       11.0722621752        6.9791623571
  H        25.2462497446       11.9590240288        6.7847855528
  H        23.4170097973        9.8519628325        8.6721675684
  H        24.4710888608        8.4170622005        8.8365427517
  H        24.7398320749        9.8391379212        9.8888441705
    1088
 i =       13, E =     -3369.1829854876
  S         8.9950624523        3.3803082510        5.4909152465
  N        14.9851005587        6.2083272264        4.8247575791
  C         9.4085750702        4.8801189772        4.8408440466
  C         8.3109037447        5.7884571752        4.2351252759
  C        10.8188224046        5.2915070201        4.8386380986
  C        11.3930149573        6.1693881270        3.8694193464
  C        12.7608406729        6.4487381071        3.8320903947
  C        13.6458132545        5.9123377731        4.8215353705
  C        13.0780394234        5.0571032140        5.8237710327
  C        11.7165604875        4.7513169631        5.8096342457
  C         8.5204887606        7.2801910751        4.6078363376
  C         6.9165928836        5.3941297743        4.7656086011
  C         8.2736174657        5.6084132818        2.6898270847
  C        15.5466586355        7.0553114141        3.7754654367
  C        15.8664862711        5.6239626012        5.8321582966
  H        10.7675866520        6.6053110900        3.0823226008
  H        13.1484340794        7.0814286265        3.0224952828
  H        13.7054185117        4.6341177059        6.6163995279
  H        11.2997991822        4.0854732017        6.5790630938
  H         8.5345251144        7.4051899970        5.7123981841
  H         9.4513464794        7.7196587904        4.2022670318
  H         7.6696907451        7.8696399481        4.2088945676
  H         6.6678172093        4.3495134205        4.4963773113
  H         6.1649271479        6.0739284684        4.3126746344
  H         6.8732521677        5.4862670061        5.8711977709
  H         8.1094293940        4.5432370928        2.4264436052
  H         9.1983540963        5.9430321388        2.1780184203
  H         7.4220646587        6.1994418536        2.2912272906
  H        15.4253269112        6.5873949651        2.7760393734
  H        16.6284884692        7.1716116938        3.9526866188
  H        15.0731716465        8.0603145815        3.7554973847
  H        16.9028568024        5.9512519431        5.6419088697
  H        15.8493054440        4.5136901432        5.8056444191
  H        15.5821481143        5.9376279911        6.8608530536
  S        17.8848602511        4.4205944754        2.4612202667
  N        11.8935503687        1.5995050931        1.7862501593
  C        17.4713608228        2.9208546088        1.8109248518
  C        18.5691240662        2.0126075746        1.2052266268
  C        16.0611542891        2.5094317867        1.8083630409
  C        15.4873541055        1.6313240953        0.8390519053
  C        14.1195939714        1.3524655565        0.8009434885
  C        13.2338127794        1.8904300696        1.7884820876
  C        13.8015261115        2.7437306331        2.7927430882
  C        15.1630847097        3.0491618615        2.7793165307
  C        18.3595715484        0.5208399760        1.5778903378
  C        19.9634077300        2.4068764355        1.7356802176
  C        18.6063451683        2.1926244850       -0.3400471126
  C        11.3328565572        0.7461538809        0.7422277662
  C        11.0137126769        2.1775491957        2.7990661513
  H        16.1129732700        1.1952876519        0.0522203888
  H        13.7320462512        0.7193386549       -0.0083154026
  H        13.1742740821        3.1664793702        3.5856600764
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  H        41.9531729688       15.8613143576        9.8154984267
  H        43.7828624680       13.7522504253       11.7019103041
  H        42.7293088594       12.3146893014       11.8656460261
  H        42.4621515116       13.7386284574       12.9208532752
  S        44.7648588270       12.2215919631        8.5212184102
  N        38.7735551734        9.4005000935        7.8462480098
  C        44.3513629771       10.7218578001        7.8709262479
  C        45.4491238444        9.8136078617        7.2652276074
  C        42.9411690813       10.3104314782        7.8683559471
  C        42.3673176136        9.4323226125        6.8990582423
  C        40.9996353832        9.1534713727        6.8609412189
  C        40.1137949796        9.6914313312        7.8484914844
  C        40.6815854995       10.5447344636        8.8527309622
  C        42.0430301448       10.8501525442        8.8393202753
  C        45.2395717266        8.3218397607        7.6378906271
  C        46.8434103036       10.2078766841        7.7956799177
  C        45.4863456244        9.9936247820        5.7199522113
  C        38.2128582517        8.5471555909        6.8022307253
  C        37.8937168445        9.9785481399        8.8590651427
  H        42.9929829305        8.9962850576        6.1122133902
  H        40.6120428302        8.5203345514        6.0516812284
  H        40.0542652109       10.9674828155        9.6456682383
  H        42.4598314702       11.5158173165        9.6090559695
  H        45.2254877830        8.1967838415        8.7424424755
  H        44.3087187611        7.8823874859        7.2322923578
  H        46.0903479907        7.7323873722        7.2389046990
  H        47.0922214733       11.2524877046        7.5264268465
  H        47.5950455928        9.5280564871        7.3427155970
  H        46.8867731687       10.1157172480        8.9012683073
  H        45.6505633999       11.0587810410        5.4564973740
  H        44.5616361880        9.6589809392        5.2081015287
  H        46.3378891107        9.4025991428        5.3213177658
  H        38.3331637743        9.0118976243        5.8014348914
  H        37.1313631587        8.4304927364        6.9812529977
  H        38.6872449863        7.5423656155        6.7858335582
  H        36.8572097879        9.6508045556        8.6705085232
  H        37.9098498479       11.0887952393        8.8362130875
  H        38.1803183595        9.6623500774        9.8866012657
  S        49.3151525055       16.1220526882       11.5510152143
  N        55.3050377459       13.2936413204       10.8849672765
  C        49.7286126939       14.6222438161       10.9009020999
  C        48.6309017888       13.7139631660       10.2951628078
  C        51.1388463768       14.2108673326       10.8986760114
  C        51.7130589961       13.3328995296        9.9294518488
  C        53.0807977220       13.0536886852        9.8920980041
  C        53.9658126216       13.5898449055       10.8815723840
  C        53.3980466508       14.4452189335       11.8838304470
  C        52.0366520561       14.7510938837       11.8695667350
  C        48.8403318264       12.2221973628       10.6677959332
  C        47.2366243957       14.1084677717       10.8255991861
  C        48.5936472473       13.8940642830        8.7498635793
  C        55.8666774875       12.4470457040        9.8353942170
  C        56.1864725433       13.8780931317       11.8922540585
  H        51.0875377587       12.8968775523        9.1424594027
  H        53.4684892572       12.4210972103        9.0823469302
  H        54.0254531619       14.8681653741       12.6764424547
  H        51.6198917139       15.4171719267       12.6388467159
  H        48.8544034002       12.0970876034       11.7723448397
  H        49.7711105355       11.7826493178       10.2621432874
  H        47.9894627794       11.6328535440       10.2688307821
  H        46.9879761570       15.1530753876       10.5561970230
  H        46.4848836758       13.4286799074       10.3727578654
  H        47.1932628452       14.0165179299       11.9312071955
  H        48.4297777204       14.9592940227        8.4865214391
  H        49.5182672079       13.5591766881        8.2380310290
  H        47.7419031596       13.3032981055        8.3512765909
  H        55.7451982060       12.9151720651        8.8360866463
  H        56.9485448359       12.3309377582       10.0125506214
  H        55.3933863169       11.4419646282        9.8152352976
  H        57.2228194329       13.5507795770       11.7019544220
  H        56.1693147257       14.9883761570       11.8657041138
  H        55.9021797833       13.5644612974       12.9209721002
  S        31.3248093037        7.2811076953        8.5212914558
  N        25.3336071774       10.1024313917        7.8463997983
  C        30.9113487831        8.7808537730        7.8709770547
  C        32.0091452033        9.6890596668        7.2652602608
  C        29.5011421510        9.1922355243        7.8684072074
  C        28.9273266119       10.0704151870        6.8990808567
  C        27.5596223556       10.3491143091        6.8609428725
  C        26.6738255133        9.8113718416        7.8484979750
  C        27.2415111146        8.9579493248        8.8528002410
  C        28.6030352236        8.6524456095        8.8392460849
  C        31.7996860529       11.1808485967        7.6378671039
  C        33.4033944626        9.2945984284        7.7956641394
  C        32.0463305017        9.5089474874        5.7199881540
  C        24.7728408586       10.9554773760        6.8021482915
  C        24.4537293839        9.5243808394        8.8591530578
  H        29.5530181452       10.5065420524        6.1123506685
  H        27.1719835933       10.9821320903        6.0515262126
  H        26.6142590137        8.5352319567        9.6456882624
  H        29.0197488353        7.9865583246        9.6088283003
  H        31.7855908838       11.3059944075        8.7424076409
  H        30.8688533635       11.6203129693        7.2322433073
  H        32.6504598652       11.7702842657        7.2388477796
  H        33.6520367046        8.2499884010        7.5262315701
  H        34.1551411910        9.9743736525        7.3428037465
  H        33.4467795894        9.3865372040        8.9012729036
  H        32.2102210333        8.4437240389        5.4566226790
  H        31.1217317486        9.8438324293        5.2081041075
  H        32.8980659394       10.0996799782        5.3213223426
  H        24.8932891386       10.4905446459        5.8014672212
  H        23.6913092036       11.0719534805        6.9811155772
  H        25.2470395114       11.9603420794        6.7855857078
  H        23.4172496971        9.8521602900        8.6705499641
  H        24.4698329165        8.4141265104        8.8362850549
  H        24.7402985551        9.8405662236        9.8867061081
    1088
 i =       14, E =     -3369.1845353276
  S         8.9957814446        3.3803144487        5.4907354711
  N        14.9869220705        6.2077097838        4.8241954191
  C         9.4071424534        4.8803244389        4.8403539218
  C         8.3092562779        5.7892531654        4.2346672711
  C        10.8186165674        5.2917316909        4.8377902632
  C        11.3956943206        6.1675546362        3.8709860293
  C        12.7599849001        6.4484090407        3.8339004667
  C        13.6473402407        5.9122145427        4.8234590611
  C        13.0769501909        5.0581383042        5.8236074161
  C        11.7189700312        4.7521848567        5.8092720409
  C         8.5204472507        7.2816257637        4.6079543499
  C         6.9138002045        5.3934644256        4.7656101719
  C         8.2739460262        5.6086092827        2.6884373351
  C        15.5473440524        7.0560274781        3.7752857876
  C        15.8672738847        5.6229074230        5.8317216634
  H        10.7714988856        6.6033384963        3.0788175984
  H        13.1469376718        7.0822321433        3.0251006585
  H        13.7034463729        4.6339322929        6.6187442778
  H        11.3036828966        4.0851660624        6.5783604048
  H         8.5340725655        7.4062087950        5.7120002334
  H         9.4520488580        7.7200277999        4.2042650696
  H         7.6698971080        7.8715368552        4.2100844263
  H         6.6622906400        4.3491156855        4.4984547594
  H         6.1625216540        6.0736615304        4.3134981398
  H         6.8698940988        5.4854304907        5.8707743867
  H         8.1101661523        4.5425504047        2.4270807604
  H         9.1984626253        5.9423041674        2.1762975457
  H         7.4224451575        6.1992320825        2.2896355702
  H        15.4259682297        6.5886539270        2.7752761238
  H        16.6288034199        7.1719545713        3.9537555995
  H        15.0729475154        8.0611145414        3.7559841917
  H        16.9032843283        5.9512013553        5.6412928178
  H        15.8499046037        4.5127680193        5.8053627900
  H        15.5824614926        5.9378304610        6.8595107591
  S        17.8841104628        4.4205617498        2.4611025702
  N        11.8915867345        1.6007566922        1.7850263734
  C        17.4727817691        2.9206290163        1.8104530537
  C        18.5707701290        2.0118171324        1.2047868177
  C        16.0613525712        2.5091625248        1.8074782014
  C        15.4847400633        1.6331396782        0.8405813374
  C        14.1204280192        1.3528726718        0.8025140285
  C        13.2322443693        1.8908863474        1.7900456353
  C        13.8025197276        2.7427365118        2.7923593793
  C        15.1606812753        3.0482702733        2.7789120324
  C        18.3596252064        0.5194131295        1.5780221502
  C        19.9661990209        2.4075430953        1.7356883605
  C        18.6060206003        2.1924377138       -0.3414187200
  C        11.3321256288        0.7456110598        0.7417140516
  C        11.0128925684        2.1787689932        2.7983041830
  H        16.1091397152        1.1971665554        0.0487465864
  H        13.7336358776        0.7185425649       -0.0058666650
  H        13.1761772490        3.1666239334        3.5878421908
  H        15.5758859618        3.7149614054        3.5483787583
  H        18.3459484345        0.3947639798        2.6820525734
  H        17.4280285907        0.0810239200        1.1742996846
  H        19.2101542265       -0.0705021587        1.1801005781
  H        20.2177531679        3.4518886457        1.4685104001
  H        20.7174418954        1.7273300031        1.2835437264
  H        20.0101331505        2.3155584151        2.8408510455
  H        18.7698210764        3.2584727585       -0.6028528958
  H        17.6815204006        1.8587151493       -0.8536022895
  H        19.4575027606        1.6018123488       -0.7402593626
  H        11.4523236028        1.2092332415       -0.2599571784
  H        10.2510246714        0.6292180102        0.9220476309
  H        11.8075715739       -0.2592057547        0.7264388532
  H         9.9767610122        1.8499075463        2.6096179498
  H        11.0290431573        3.2888859249        2.7760859129
  H        11.3003476020        1.8608356511        3.8246533446
  S        22.4358718049        8.3210497645        5.4908314740
  N        28.4268531835        5.4932377787        4.8244046222
  C        22.8471805577        6.8210416014        4.8404085303
  C        21.7492486324        5.9121722137        4.2347023624
  C        24.2586445142        6.4096338936        4.8378131458
  C        24.8357063157        5.5337562013        3.8710234360
  C        26.1999660345        5.2529820412        3.8338798588
  C        27.0873482906        5.7889803148        4.8235194728
  C        26.5169701042        6.6431753010        5.8236540077
  C        25.1590570175        6.9492290977        5.8092116450
  C        21.9602903454        4.4197654910        4.6079144082
  C        20.3538283293        6.3081368199        4.7656014735
  C        21.7139791849        6.0928741391        2.6884751828
  C        28.9873664332        4.6453193653        3.7752154040
  C        29.3072631036        6.0781479752        5.8318238106
  H        24.2114525825        5.0978723822        3.0789434721
  H        26.5869719202        4.6192770891        3.0249822209
  H        27.1434811325        7.0673609141        6.6187809938
  H        24.7437787296        7.6164596104        6.5781628144
  H        21.9739388290        4.2950815100        5.7119471039
  H        22.8918117196        3.9812895037        4.2041403769
  H        21.1096664304        3.8299548912        4.2100253381
  H        20.1024446273        7.3524653574        4.4982786773
  H        19.6024803074        5.6279423915        4.3135790001
  H        20.3099036738        6.2163455575        5.8707825498
  H        21.5505112864        7.1589803611        2.4271540750
  H        22.6383798285        5.7589044698        2.1763132411
  H        20.8622874318        5.5025034629        2.2896866866
  H        28.8658382866        5.1129152192        2.7753277149
  H        30.0688603742        4.5295761944        3.9536044370
  H        28.5131585830        3.6401537473        3.7557111546
  H        30.3432567375        5.7498343282        5.6413506742
  H        29.2899066379        7.1882936752        5.8054196278
  H        29.0224962305        5.7632700298        6.8596375132
  S         4.4440582305       -0.5198667093        2.4611717157
  N        -1.5483586187        2.3001820330        1.7851595013
  C         4.0327643278        0.9800705078        1.8105016434
  C         5.1307901863        1.8888411472        1.2048185596
  C         2.6213327879        1.3915155910        1.8075017731
  C         2.0447581916        2.2675710001        0.8406183695
  C         0.6804180501        2.5477475841        0.8024833679
  C        -0.2077390830        2.0098938033        1.7900819204
  C         0.3624671723        1.1579589474        2.7924025629
  C         1.7206610055        0.8523239690        2.7788553103
  C         4.9197367353        3.3812657645        1.5780001951
  C         6.5261843263        1.4929314837        1.7356745360
  C         5.1660002946        1.7081312017       -0.3413815586
  C        -2.1078931015        3.1550267478        0.7416327562
  C        -2.4270900319        1.7221562317        2.7983972100
  H         2.6691814463        2.7036425310        0.0488655066
  H         0.2935958985        3.1819438282       -0.0059949421
  H        -0.2638333353        0.7340788211        3.5878578830
  H         2.1358058531        0.1854388816        3.5481667158
  H         4.9060580008        3.5060011099        2.6820201101
  H         3.9881613461        3.8196668880        1.1742503186
  H         5.7702712607        3.9711532842        1.1800421110
  H         6.7775755463        0.4485988060        1.4683186078
  H         7.2775330211        2.1731090978        1.2836318056
  H         6.5701402241        1.5847112041        2.8408560908
  H         5.3294806316        0.6420338289       -0.6027321660
  H         4.2416139605        2.0421033265       -0.8535990687
  H         6.0176764557        2.2984717957       -0.7402500299
  H        -1.9875549084        2.6912107973       -0.2599258578
  H        -3.1890291434        3.2712440826        0.9218971424
  H        -1.6326320795        4.1599234556        0.7261825773
  H        -3.4632034621        2.0510537572        2.6096704998
  H        -2.4109703568        0.6120382096        2.7761579499
  H        -2.1396711306        2.0400704428        3.8247624852
  S        35.8757787677        3.3803143452        5.4907359906
  N        41.8669282500        6.2077057492        4.8241953547
  C        36.2871442039        4.8803258683        4.8403536049
  C        35.1892562469        5.7892533153        4.2346665146
  C        37.6986220759        5.2917328598        4.8377896086
  C        38.2756797736        6.1675506189        3.8709867676
  C        39.6400052899        6.4484122214        3.8339004773
  C        40.5273384319        5.9122135620        4.8234568135
  C        39.9569835604        5.0581418387        5.8236119019
  C        38.5989411223        4.7521756378        5.8092747624
  C        35.4004466800        7.2816257581        4.6079540177
  C        33.7938014679        5.3934644512        4.7656102232
  C        35.1539459433        5.6086093710        2.6884372700
  C        42.4273480765        7.0560281454        3.7752844589
  C        42.7472792597        5.6229060770        5.8317228366
  H        37.6515026789        6.6033378150        3.0788199271
  H        40.0269375033        7.0822302947        3.0251022206
  H        40.5834417637        4.6339348948        6.6187387965
  H        38.1836873743        4.0851716394        6.5783548811
  H        35.4140712880        7.4062086428        5.7120004152
  H        36.3320480712        7.7200281386        4.2042649065
  H        34.5498962577        7.8715366310        4.2100844317
  H        33.5422902666        4.3491159923        4.4984545957
  H        33.0425233370        6.0736619655        4.3134988879
  H        33.7498954394        5.4854301266        5.8707747680
  H        34.9901651887        4.5425500938        2.4270802824
  H        36.0784636179        5.9423034092        2.1762979267
  H        34.3024459536        6.1992326507        2.2896347027
  H        42.3059709039        6.5886543632        2.7752756501
  H        43.5088077158        7.1719567137        3.9537530845
  H        41.9529493115        8.0611135328        3.7559856628
  H        43.7832901444        5.9511995386        5.6412943805
  H        42.7299084912        4.5127674754        5.8053642957
  H        42.4624652473        5.9378311266        6.8595106760
  S        44.7641092312        4.4205632108        2.4611037016
  N        38.7715845515        1.6007535907        1.7850293569
  C        44.3527788664        2.9206275467        1.8104534849
  C        45.4507710460        2.0118169944        1.2047863725
  C        42.9413440364        2.5091590767        1.8074750605
  C        42.3647717101        1.6331474797        0.8405829603
  C        41.0003957628        1.3528666485        0.8025150977
  C        40.1122696331        1.8908881932        1.7900433551
  C        40.6824629795        2.7427266347        2.7923655363
  C        42.0407370921        3.0482898410        2.7789190257
  C        45.2396253277        0.5194134277        1.5780222054
  C        46.8462014240        2.4075432578        1.7356879518
  C        45.4860216216        2.1924374508       -0.3414183252
  C        38.2121303382        0.7456099472        0.7417133065
  C        37.8928978155        2.1787696508        2.7983053456
  H        42.9891398905        1.1971684531        0.0487488485
  H        40.6136391316        0.7185441582       -0.0058636072
  H        40.0561875136        3.1666182685        3.5878318870
  H        42.4558801172        3.7149528718        3.5483684166
  H        45.2259478915        0.3947639895        2.6820536044
  H        44.3080284473        0.0810250809        1.1742996501
  H        46.0901540910       -0.0705027760        1.1801009503
  H        47.0977550422        3.4518890730        1.4685105334
  H        47.5974454578        1.7273310828        1.2835434228
  H        46.8901365892        2.3155579177        2.8408512860
  H        45.6498211065        3.2584737420       -0.6028533813
  H        44.5615218388        1.8587145233       -0.8536027584
  H        46.3375045879        1.6018134240       -0.7402592415
  H        38.3323242579        1.2092333242       -0.2599559386
  H        37.1310261273        0.6292193571        0.9220495588
  H        38.6875707331       -0.2592065885        0.7264378387
  H        36.8567635080        1.8499062826        2.6096172963
  H        37.9090444298        3.2888841408        2.7760846434
  H        38.1803483897        1.8608361956        3.8246531743
  S        49.3158722009        8.3210506022        5.4908319057
  N        55.3068673442        5.4932327652        4.8244067390
  C        49.7271841381        6.8210405760        4.8404082652
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  C         8.5204473085       15.0826258267       10.6679542037
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  C        15.5473445568       14.8570271806        9.8352861127
  C        15.8672743116       13.4239078106       11.8917211473
  H        10.7714984768       14.4043385579        9.1388172230
  H        13.1469382313       14.8832326734        9.0850999431
  H        13.7034495635       12.4349305622       12.6787477652
  H        11.3036807514       11.8861632584       12.6383637454
  H         8.5340726525       15.2072088202       11.7720000152
  H         9.4520489003       15.5210279548       10.2642649816
  H         7.6698972424       15.6725368926       10.2700843852
  H         6.6622909088       12.1501155891       10.5584547083
  H         6.1625218946       13.8746616634       10.3734979944
  H         6.8698943747       13.2864304540       11.9307742983
  H         8.1101663343       12.3435504478        8.4870807988
  H         9.1984628598       13.7433041771        8.2362974212
  H         7.4224451652       14.0002322077        8.3496355802
  H        15.4259678585       14.3896538661        8.8352757456
  H        16.6288030398       14.9729544793       10.0137555242
  H        15.0729470293       15.8621147883        9.8159841141
  H        16.9032838991       13.7522013669       11.7012926144
  H        15.8499041955       12.3137675830       11.8653626891
  H        15.5824609163       13.7388306068       12.9195109533
  S        17.8841103338       12.2215619226        8.5211022471
  N        11.8915858420        9.4017564714        7.8450261443
  C        17.4727815058       10.7216292157        7.8704531512
  C        18.5707699977        9.8128171623        7.2647867242
  C        16.0613518665       10.3101619484        7.8674772879
  C        15.4847426983        9.4341408006        6.9005819492
  C        14.1204250795        9.1538717646        6.8625132175
  C        13.2322464952        9.6918874948        7.8500465879
  C        13.8025156357       10.5437351235        8.8523586915
  C        15.1606853127       10.8492721479        8.8389132118
  C        18.3596252848        8.3204132253        7.6380221275
  C        19.9661990358       10.2085430437        7.7956883601
  C        18.6060205814        9.9934376919        5.7185813188
  C        11.3321258415        8.5466109772        6.8017139001
  C        11.0128928758        9.9797692263        8.8583043173
  H        16.1091395434        8.9981668097        6.1087467321
  H        13.7336362236        8.5195430035        6.0541338339
  H        13.1761777776       10.9676236345        9.6478418465
  H        15.5758853668       11.5159603309        9.6083777445
  H        18.3459484411        8.1957639651        8.7420525541
  H        17.4280285751        7.8820239961        7.2342995975
  H        19.2101541535        7.7304979279        7.2401006219
  H        20.2177532703       11.2528886699        7.5285103769
  H        20.7174418631        9.5283300176        7.3435437626
  H        20.0101332059       10.1165584410        8.9008510265
  H        18.7698210273       11.0594728298        5.4571470755
  H        17.6815203240        9.6597151691        5.2063977650
  H        19.4575027733        9.4028124157        5.3197406816
  H        11.4523234912        9.0102331562        5.8000427764
  H        10.2510244043        8.4302179169        6.9820476221
  H        11.8075714097        7.5417942508        6.7864388689
  H         9.9767606911        9.6509075159        8.6696178409
  H        11.0290430873       11.0898858240        8.8360859175
  H        11.3003474842        9.6618355783        9.8846532558
  S        22.4358715908       16.1220497794       11.5508314095
  N        28.4268525181       13.2942378386       10.8844044583
  C        22.8471803792       14.6220413774       10.9004083367
  C        21.7492485642       13.7131722971       10.2947024399
  C        24.2586443379       14.2106349641       10.8978141090
  C        24.8357068918       13.3347555027        9.9310223956
  C        26.1999652289       13.0539823847        9.8938798670
  C        27.0873493854       13.5899799069       10.8835192608
  C        26.5169666777       14.4441761201       11.8836540322
  C        25.1590600110       14.7502275435       11.8692103209
  C        21.9602904115       12.2207654780       10.6679143662
  C        20.3538282991       14.1091367329       10.8256014094
  C        21.7139791727       13.8938741437        8.7484751552
  C        28.9873664911       12.4463194214        9.8352154794
  C        29.3072632532       13.8791479098       11.8918236904
  H        24.2114528265       12.8988727393        9.1389437196
  H        26.5869719137       12.4202770672        9.0849822421
  H        27.1434815947       14.8683611305       12.6787814989
  H        24.7437781582       15.4174603398       12.6381636544
  H        21.9739388806       12.0960814731       11.7719470692
  H        22.8918117597       11.7822895400       10.2641402901
  H        21.1096664781       11.6309548600       10.2700252894
  H        20.1024445685       15.1534653436       10.5582786646
  H        19.6024803373       13.4289423479       10.3735790520
  H        20.3099037281       14.0173455647       11.9307825696
  H        21.5505112886       14.9599802833        8.4871541130
  H        22.6383797842       13.5599043898        8.2363132021
  H        20.8622874411       13.3035034766        8.3496866620
  H        28.8658382291       12.9139151772        8.8353276556
  H        30.0688602415       12.3305762260       10.0136044281
  H        28.5131584880       11.4411536361        9.8157111638
  H        30.3432565659       13.5508343659       11.7013505893
  H        29.2899065527       14.9892937385       11.8654195792
  H        29.0224961341       13.5642699791       12.9196375040
  S         4.4440584371        7.2811332765        8.5211713632
  N        -1.5483577672       10.1011817832        7.8451596038
  C         4.0327646628        8.7810703345        7.8705015492
  C         5.1307902521        9.6898411578        7.2648185964
  C         2.6213330770        9.1925151770        7.8675018042
  C         2.0447561587       10.0685711375        6.9006184686
  C         0.6804203593       10.3487467953        6.8624836511
  C        -0.2077407682        9.8108946130        7.8500813870
  C         0.3624692670        8.9589580363        8.8524030816
  C         1.7206589788        8.6533249623        8.8388545245
  C         4.9197367835       11.1822657804        7.6380001591
  C         6.5261843472        9.2939314557        7.7956744921
  C         5.1660001375        9.5091312116        5.7186183529
  C        -2.1078934777       10.9560268026        6.8016328574
  C        -2.4270902795        9.5231563890        8.8583970658
  H         2.6691817831       10.5046424654        6.1088651524
  H         0.2935957363       10.9829441104        6.0540047104
  H        -0.2638334676        8.5350787905        9.6478579202
  H         2.1358062014        7.9864383978        9.6081673534
  H         4.9060580504       11.3070011488        8.7420200676
  H         3.9881614020       11.6206669172        7.2342503086
  H         5.7702712460       11.7721533177        7.2400421521
  H         6.7775756129        8.2495988534        7.5283185793
  H         7.2775331314        9.9741091418        7.3436317950
  H         6.5701402760        9.3857111884        8.9008560710
  H         5.3294805722        8.4430337605        5.4572678418
  H         4.2416139181        9.8431033044        5.2064009829
  H         6.0176765784       10.0994718090        5.3197499431
  H        -1.9875548816       10.4922107583        5.8000740723
  H        -3.1890289413       11.0722440907        6.9818970578
  H        -1.6326320821       11.9609235778        6.7861825260
  H        -3.4632033298        9.8520536977        8.6696705319
  H        -2.4109703295        8.4130382116        8.8361579406
  H        -2.1396711850        9.8410704780        9.8847625398
  S        35.8757786105       11.1813146219       11.5507361030
  N        41.8669282917       14.0087058667       10.8841949538
  C        36.2871439953       12.6813256654       10.9003536976
  C        35.1892563413       13.5902532829       10.2946665333
  C        37.6986213938       13.0927329673       10.8977889556
  C        38.2756815096       13.9685504451        9.9309871684
  C        39.6400034039       14.2494122361        9.8938995807
  C        40.5273392835       13.7132129467       10.8834577405
  C        39.9569804975       12.8591417019       11.8836109089
  C        38.5989439949       12.5531761036       11.8692750458
  C        35.4004467326       15.0826257457       10.6679539874
  C        33.7938014966       13.1944643951       10.8256102951
  C        35.1539461004       13.4096093691        8.7484372300
  C        42.4273480154       14.8570280541        9.8352844864
  C        42.7472790735       13.4239060784       11.8917228067
  H        37.6515024279       14.4043378454        9.1388195272
  H        40.0269375499       14.8832302559        9.0851022287
  H        40.5834422991       12.4349346095       12.6787395149
  H        38.1836872071       11.8861714857       12.6383553365
  H        35.4140712800       15.2072086628       11.7720003298
  H        36.3320480509       15.5210281186       10.2642648168
  H        34.5498963191       15.6725366222       10.2700844165
  H        33.5422902592       12.1501159630       10.5584545789
  H        33.0425233740       13.8746620423       10.3734988091
  H        33.7498954596       13.2864301156       11.9307746911
  H        34.9901652691       12.3435500174        8.4870802475
  H        36.0784637220       13.7433033742        8.2362979270
  H        34.3024459268       14.0002326658        8.3496347370
  H        42.3059708727       14.3896543740        8.8352755899
  H        43.5088078420       14.9729566991       10.0137530809
  H        41.9529492758       15.8621135519        9.8159857035
  H        43.7832902178       13.7521995421       11.7012942938
  H        42.7299084217       12.3137674045       11.8653643351
  H        42.4624651432       13.7388312007       12.9195106436
  S        44.7641091811       12.2215633379        8.5211033485
  N        38.7715850749        9.4017538054        7.8450293541
  C        44.3527790349       10.7216276999        7.8704534054
  C        45.4507710999        9.8128170788        7.2647864048
  C        42.9413441496       10.3101594671        7.8674751723
  C        42.3647705725        9.4341473388        6.9005828736
  C        41.0003970828        9.1538671594        6.8625152200
  C        40.1122686384        9.6918877662        7.8500430249
  C        40.6824647191       10.5437272459        8.8523658164
  C        42.0407354928       10.8492890919        8.8389184006
  C        45.2396252967        8.3204134566        7.6380221976
  C        46.8462014434       10.2085432323        7.7956879409
  C        45.4860213940        9.9934374221        5.7185816365
  C        38.2121301186        8.5466099897        6.8017133885
  C        37.8928976031        9.9797695769        8.8583052774
  H        42.9891399875        8.9981685967        6.1087486867
  H        40.6136390114        8.5195439876        6.0541361901
  H        40.0561873395       10.9676182744        9.6478319994
  H        42.4558804219       11.5159532165        9.6083687609
  H        45.2259478652        8.1957639979        8.7420535759
  H        44.3080284429        7.8820251573        7.2342995814
  H        46.0901541083        7.7304972084        7.2401009422
  H        47.0977550994       11.2528890667        7.5285105221
  H        47.5974455224        9.5283310435        7.3435434577
  H        46.8901365849       10.1165579655        8.9008513220
  H        45.6498210421       11.0594737596        5.4571465987
  H        44.5615218634        9.6597145386        5.2063973761
  H        46.3375046462        9.4028134583        5.3197407320
  H        38.3323242184        9.0102333160        5.8000439464
  H        37.1310262016        8.4302193627        6.9820494943
  H        38.6875707162        7.5417933084        6.7864378220
  H        36.8567635534        9.6509063464        8.6696172981
  H        37.9090444360       11.0898841760        8.8360846862
  H        38.1803483829        9.6618361505        9.8846532269
  S        49.3158718320       16.1220508292       11.5508319420
  N        55.3068676375       13.2942328886       10.8844070670
  C        49.7271846333       14.6220402701       10.9004082156
  C        48.6292490067       13.7131718701       10.2947010127
  C        51.1386560182       14.2106310557       10.8978111820
  C        51.7156721917       13.3347647400        9.9310237575
  C        53.0800074917       13.0539770054        9.8938835885
  C        53.9673161267       13.5899845236       10.8835161853
  C        53.3970329100       14.4441630431       11.8836572326
  C        52.0389998562       14.7502487099       11.8692180632
  C        48.8402923837       12.2207657346       10.6679141646
  C        47.2338294441       14.1091369705       10.8256016458
  C        48.5939792889       13.8938739367        8.7484749039
  C        55.8673634687       12.4463181620        9.8352145431
  C        56.1872591093       13.8791490501       11.8918260937
  H        51.0914559986       12.8988752678        9.1389466902
  H        53.4669684589       12.4202788327        9.0849849947
  H        54.0234720338       14.8683554378       12.6787711533
  H        51.6237858908       15.4174499801       12.6381526754
  H        48.8539405850       12.0960818980       11.7719477037
  H        49.7718137846       11.7822904179       10.2641400496
  H        47.9896683814       11.6309543305       10.2700254570
  H        46.9824439843       15.1534652401       10.5582790566
  H        46.4824800304       13.4289428228       10.3735806184
  H        47.1899054633       14.0173455275       11.9307834711
  H        48.4305120176       14.9599812994        8.4871531868
  H        49.5183796834       13.5599038650        8.2363126853
  H        47.7422869355       13.3035043084        8.3496860217
  H        55.7458407334       12.9139148429        8.8353294836
  H        56.9488622910       12.3305764088       10.0136058713
  H        55.3931616062       11.4411534750        9.8157104500
  H        57.2232567147       13.5508329651       11.7013504751
  H        56.1699075984       14.9892913648       11.8654186323
  H        55.9024974447       13.5642704018       12.9196370614
  S        31.3240591443        7.2811342043        8.5211717152
  N        25.3316308472       10.1011822390        7.8451583779
  C        30.9127666686        8.7810701923        7.8705021321
  C        32.0107913455        9.6898413979        7.2648189899
  C        29.5013329468        9.1925156941        7.8675013777
  C        28.9247554160       10.0685721476        6.9006177344
  C        27.5604178798       10.3487445342        6.8624869002
  C        26.6722690944        9.8108914517        7.8500828015
  C        27.2424735764        8.9589607844        8.8523981170
  C        28.6006539872        8.6533259324        8.8388551136
  C        31.7997389833       11.1822660737        7.6380003919
  C        33.4061863907        9.2939310709        7.7956742033
  C        32.0460008426        9.5091311881        5.7186184368
  C        24.7721091698       10.9560251573        6.8016336453
  C        24.4529112916        9.5231556497        8.8583962521
  H        29.5491820310       10.5046430512        6.1088651159
  H        27.1735949163       10.9829440833        6.0540040868
  H        26.6161651364        8.5350775154        9.6478606141
  H        29.0158066639        7.9864374472        9.6081680422
  H        31.7860599980       11.3070015904        8.7420204537
  H        30.8681637374       11.6206672648        7.2342501974
  H        32.6502737329       11.7721533931        7.2400421004
  H        33.6575765140        8.2495984405        7.5283181076
  H        34.1575343716        9.9741092873        7.3436305289
  H        33.4501432858        9.3857112454        8.9008560563
  H        32.2094819045        8.4430337558        5.4572679366
  H        31.1216141248        9.8431028983        5.2064013344
  H        32.8976768713       10.0994723485        5.3197498247
  H        24.8924462413       10.4922110932        5.8000744248
  H        23.6909710440       11.0722441238        6.9818965725
  H        25.2473689777       11.9609220712        6.7861832680
  H        23.4167949206        9.8520532524        8.6696701640
  H        24.4690295057        8.4130382675        8.8361587332
  H        24.7403280256        9.8410702386        9.8847610684
    1088
 i =       15, E =     -3369.1860277653
  S         8.9962740130        3.3802672703        5.4905899850
  N        14.9878667323        6.2070858847        4.8235805984
  C         9.4063725449        4.8807970492        4.8398147185
  C         8.3078633641        5.7900113317        4.2343081717
  C        10.8182822039        5.2908026151        4.8383529279
  C        11.3958941616        6.1672111693        3.8701259613
  C        12.7615390604        6.4485279982        3.8356519088
  C        13.6484591808        5.9125311612        4.8244579620
  C        13.0772257868        5.0585701949        5.8244965274
  C        11.7195458783        4.7527077624        5.8088297545
  C         8.5200805223        7.2824290545        4.6083019719
  C         6.9113572468        5.3931581518        4.7654897911
  C         8.2740451367        5.6084221126        2.6877288846
  C        15.5476993183        7.0565594152        3.7753899256
  C        15.8683373048        5.6220738683        5.8313295047
  H        10.7757206607        6.6010194673        3.0766124971
  H        13.1455586699        7.0829894349        3.0273532683
  H        13.7014673751        4.6339928794        6.6205048462
  H        11.3071590268        4.0849127064        6.5777329500
  H         8.5336645012        7.4070790116        5.7114220835
  H         9.4523389323        7.7203007559        4.2060359345
  H         7.6704579430        7.8732431431        4.2111165401
  H         6.6574231620        4.3491197421        4.5002636386
  H         6.1604591218        6.0731635517        4.3143276861
  H         6.8669143065        5.4847104968        5.8702121318
  H         8.1108598070        4.5423928472        2.4276055778
  H         9.1984253685        5.9416272735        2.1747928049
  H         7.4228971452        6.1989249068        2.2880571132
  H        15.4266027608        6.5898818162        2.7746205391
  H        16.6293409390        7.1724241570        3.9545930784
  H        15.0728917508        8.0616317450        3.7564287297
  H        16.9037095290        5.9509497563        5.6408198815
  H        15.8504945641        4.5122311625        5.8051292153
  H        15.5827701181        5.9378714394        6.8582434464
  S        17.8835881108        4.4205801255        2.4610131437
  N        11.8905375369        1.6019589736        1.7838190456
  C        17.4735405570        2.9201399322        1.8099305756
  C        18.5721626853        2.0110649960        1.2044458354
  C        16.0616908648        2.5100646413        1.8080185350
  C        15.4845612005        1.6334547240        0.8396757072
  C        14.1188882542        1.3528562889        0.8040686201
  C        13.2310531347        1.8908402621        1.7906795279
  C        13.8022084584        2.7423752043        2.7930693186
  C        15.1600641057        3.0477078192        2.7784182915
  C        18.3600029713        0.5186144649        1.5783761160
  C        19.9686397626        2.4078563327        1.7355758595
  C        18.6059195591        2.1926287279       -0.3421093451
  C        11.3317331915        0.7452267705        0.7415171052
  C        11.0117922020        2.1797414627        2.7976153048
  H        16.1049941792        1.1993963342        0.0465705488
  H        13.7350920850        0.7177881554       -0.0037710939
  H        13.1780899487        3.1665294097        3.5894492180
  H        15.5723663536        3.7150760130        3.5477908072
  H        18.3463637369        0.3938925735        2.6814862951
  H        17.4277511441        0.0807571396        1.1760805243
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  N        38.7705404244        9.4029558245        7.8438209719
  C        44.3535402372       10.7211391344        7.8699303984
  C        45.4521638958        9.8120649585        7.2644457956
  C        42.9416885395       10.3110651429        7.8680182761
  C        42.3645683786        9.4344569484        6.8996756796
  C        40.9988835072        9.1538548243        6.8640687263
  C        40.1110623989        9.6918399945        7.8506792178
  C        40.6821945556       10.5433722361        8.8530714040
  C        42.0400810945       10.8487122972        8.8384173993
  C        45.2400031878        8.3196147536        7.6383763597
  C        46.8486420881       10.2088564619        7.7955755722
  C        45.4859204262        9.9936287409        5.7178909099
  C        38.2117369503        8.5462263266        6.8015174218
  C        37.8917969066        9.9807411840        8.8576156680
  H        42.9849964985        9.0003978902        6.1065714608
  H        40.6150936889        8.5187881022        6.0562302976
  H        40.0580938260       10.9675263993        9.6494447931
  H        42.4523656448       11.5160744682        9.6077881074
  H        45.2263631746        8.1948927124        8.7414869875
  H        44.3077509864        7.8817583953        7.2360804177
  H        46.0896028941        7.7287988390        7.2411405401
  H        47.1026276506       11.2528851067        7.5303260066
  H        47.5995047903        9.5288339531        7.3443760805
  H        46.8931212447       10.1172816261        8.9002935878
  H        45.6491229632       11.0596382641        5.4576824522
  H        44.5615602390        9.6603991578        5.2049107248
  H        46.3370511695        9.4031241333        5.3181750136
  H        38.3315157291        9.0086445404        5.7988238738
  H        37.1304697582        8.4298155415        6.9826376461
  H        38.6877171198        7.5414840567        6.7869883748
  H        36.8563242862        9.6512095003        8.6688942937
  H        37.9082678337       11.0905770641        8.8359898554
  H        38.1803451230        9.6615137018        9.8828484908
  S        49.3163650926       16.1221003734       11.5506819554
  N        55.3078107102       13.2948338119       10.8837943094
  C        49.7264137443       14.6215711616       10.8998657503
  C        48.6278530617       13.7124216396       10.2943400002
  C        51.1383175192       14.2115607134       10.8983675677
  C        51.7158831041       13.3351180349        9.9301601107
  C        53.0815472422       13.0538429486        9.8956260396
  C        53.9684506851       13.5896744851       10.8845317945
  C        53.3972784562       14.4437247099       11.8845252521
  C        52.0396070918       14.7497189776       11.8687787513
  C        48.8399207808       12.2199643110       10.6682616171
  C        47.2313828977       14.1094376277       10.8254830148
  C        48.5940774312       13.8940600889        8.7477665349
  C        55.8677225326       12.4457770975        9.8353215061
  C        56.1883252766       13.8799799242       11.8914388647
  H        51.0956759569       12.9012147258        9.1367294171
  H        53.4655760319       12.4194984129        9.0872552704
  H        54.0215016798       14.8683068478       12.6805331254
  H        51.6272616798       15.4176883959       12.6375452039
  H        48.8535242438       12.0952235820       11.7713701610
  H        49.7721069162       11.7820254845       10.2659095050
  H        47.9902312584       11.6292474299       10.2710626658
  H        46.9775707230       15.1534588797       10.5600911070
  H        46.4804215637       13.4294394957       10.3744111105
  H        47.1869264179       14.0180578364       11.9302188957
  H        48.4312036045       14.9601417137        8.4876727855
  H        49.5183465898       13.5605808259        8.2348098082
  H        47.7427443848       13.3038101160        8.3481094338
  H        55.7464755972       12.9126886146        8.8346773930
  H        56.9494003992       12.3300897940       10.0144310343
  H        55.3931049595       11.4406259209        9.8161442303
  H        57.2236875422       13.5510879600       11.7008890820
  H        56.1704919475       14.9898246146       11.8651812575
  H        55.9028094339       13.5642391898       12.9183777309
  S        31.3235364313        7.2811098214        8.5210802023
  N        25.3305807137       10.0999784972        7.8439385826
  C        30.9135233575        8.7815517815        7.8699765953
  C        32.0121836399        9.6905824145        7.2644776266
  C        29.5016739060        9.1916130827        7.8680338382
  C        28.9245750963       10.0682471672        6.8997077138
  C        27.5588840403       10.3487778946        6.8640320389
  C        26.6710658104        9.8109248097        7.8507278926
  C        27.2421800281        8.9593300929        8.8530891337
  C        28.6000197093        8.6538916820        8.8383665787
  C        31.8001180431       11.1830573608        7.6383554084
  C        33.4086292303        9.2936250049        7.7955640539
  C        32.0458993150        9.5089425936        5.7179288879
  C        24.7717128668       10.9564140301        6.8014365554
  C        24.4518081576        9.5221807010        8.8577097035
  H        29.5450372115       10.5023953527        6.1066774865
  H        27.1750650083       10.9837199979        6.0561170687
  H        26.6180726616        8.5351598448        9.6494657133
  H        29.0122889370        7.9863428014        9.6075975314
  H        31.7864831943       11.3078613587        8.7414561216
  H        30.8678860526       11.6209271229        7.2360305958
  H        32.6497289671       11.7738329507        7.2410800806
  H        33.6624556102        8.2496079922        7.5301355011
  H        34.1595853677        9.9736136497        7.3444634504
  H        33.4531280075        9.3850004827        8.9002971141
  H        32.2087865759        8.4428685861        5.4577993970
  H        31.1216482491        9.8424212683        5.2049154534
  H        32.8972172252       10.0991662027        5.3181888605
  H        24.8916351437       10.4938021281        5.7988520170
  H        23.6904135245       11.0726632537        6.9824717572
  H        25.2475183866       11.9612357957        6.7867285137
  H        23.4163498977        9.8517449318        8.6689573796
  H        24.4682544796        8.4123451692        8.8360653081
  H        24.7403250587        9.8413847468        9.8829579442
    1088
 i =       16, E =     -3369.1871941872
  S         8.9961484919        3.3803416670        5.4902850176
  N        14.9886034861        6.2061804560        4.8230396582
  C         9.4055062834        4.8811193765        4.8394015508
  C         8.3064094706        5.7905326114        4.2341046440
  C        10.8177426148        5.2901886102        4.8380445660
  C        11.3961770058        6.1667500442        3.8691510029
  C        12.7629835491        6.4489600181        3.8370813228
  C        13.6494024958        5.9127080186        4.8256873745
  C        13.0771925668        5.0588919708        5.8259001896
  C        11.7199426606        4.7532240585        5.8085936763
  C         8.5192325875        7.2820392548        4.6084357046
  C         6.9095251804        5.3935937419        4.7649615252
  C         8.2737699292        5.6081601203        2.6880701450
  C        15.5482715800        7.0568985030        3.7758306764
  C        15.8697031943        5.6214946224        5.8305145406
  H        10.7789711736        6.5984312494        3.0741238947
  H        13.1453897809        7.0843223319        3.0294084419
  H        13.7005726122        4.6341595339        6.6225236834
  H        11.3099587123        4.0843898845        6.5773396093
  H         8.5328703741        7.4079473213        5.7104783277
  H         9.4520274958        7.7195336519        4.2081234844
  H         7.6711455690        7.8750550710        4.2125512464
  H         6.6534869869        4.3500260433        4.5016165710
  H         6.1579950720        6.0730718287        4.3151975060
  H         6.8639952652        5.4844063814        5.8690891311
  H         8.1114214999        4.5426858877        2.4278110386
  H         9.1979420884        5.9405992250        2.1745210362
  H         7.4232924414        6.1980132850        2.2861944299
  H        15.4275001052        6.5915260861        2.7742107163
  H        16.6303372801        7.1735104353        3.9550074003
  H        15.0730953458        8.0617417468        3.7572118048
  H        16.9048144648        5.9506079563        5.6405954730
  H        15.8510301060        4.5118463209        5.8048749123
  H        15.5835568370        5.9376342421        6.8568302872
  S        17.8836730867        4.4204644959        2.4607823429
  N        11.8896789456        1.6034782807        1.7826485177
  C        17.4743891972        2.9197936580        1.8095413802
  C        18.5736119952        2.0105504444        1.2042655423
  C        16.0622230397        2.5106476891        1.8076844770
  C        15.4843093799        1.6339042117        0.8386338837
  C        14.1174432643        1.3525712429        0.8052484054
  C        13.2300342554        1.8909891742        1.7914693462
  C        13.8021854423        2.7421594183        2.7942417960
  C        15.1596261261        3.0471584193        2.7781138189
  C        18.3608630797        0.5190074560        1.5785202555
  C        19.9704699070        2.4074289682        1.7350585221
  C        18.6061969322        2.1928946132       -0.3417437992
  C        11.3311222588        0.7450560633        0.7416144766
  C        11.0103800379        2.1804775540        2.7964606681
  H        16.1018388771        1.2018565731        0.0441292363
  H        13.7353541234        0.7164863049       -0.0019206689
  H        13.1788957624        3.1663449129        3.5912644223
  H        15.5695216529        3.7154208316        3.5474663700
  H        18.3471686195        0.3930232704        2.6805574163
  H        17.4280783636        0.0815299177        1.1781829318
  H        19.2089287595       -0.0740020146        1.1825857267
  H        20.2265647123        3.4509790319        1.4716878358
  H        20.7219624194        1.7279295997        1.2852503002
  H        20.0160426270        2.3165913028        2.8391782598
  H        18.7685553732        3.2583508801       -0.6020967658
  H        17.6820512655        1.8604418599       -0.8553343346
  H        19.4566551491        1.6030380274       -0.7436743413
  H        11.4504396468        1.2055981520       -0.2622094173
  H        10.2494483870        0.6278253234        0.9227451208
  H        11.8076260387       -0.2593696902        0.7279057396
  H         9.9751922642        1.8506303885        2.6083589130
  H        11.0275033841        3.2901496101        2.7759061950
  H        11.2998838234        1.8604251792        3.8208324937
  S        22.4362369242        8.3210316067        5.4903730970
  N        28.4285474659        5.4947193137        4.8232649645
  C        22.8455448255        6.8202536931        4.8394522484
  C        21.7463966068        5.9109086809        4.2341358736
  C        24.2577756629        6.4111754612        4.8380599040
  C        24.8361791250        5.5345841614        3.8691768537
  C        26.2029800638        5.2524004817        3.8370649997
  C        27.0894061262        5.7884932213        4.8257605663
  C        26.5172292113        6.6424029817        5.8259206814
  C        25.1600199996        6.9481990613        5.8085442179
  C        21.9590674249        4.4193581895        4.6083949021
  C        20.3495460656        6.3079964589        4.7649552563
  C        21.7137999199        6.0933199715        2.6881070358
  C        28.9882948635        4.6444270824        3.7757628371
  C        29.3096951804        6.0795545676        5.8306254444
  H        24.2189251066        5.1028242063        3.0742246447
  H        26.5853966818        4.6171353867        3.0293226657
  H        27.1406125012        7.0671492322        6.6225493596
  H        24.7500625422        7.6171932463        6.5771720066
  H        21.9727222634        4.2933663516        5.7104274123
  H        22.8917982521        3.9817980377        4.2079999362
  H        21.1109179159        3.8264388243        4.2125009692
  H        20.0936251410        7.3515518421        4.5014487938
  H        19.5979603246        5.6285294876        4.3152787935
  H        20.3040059206        6.2173542093        5.8690933384
  H        21.5517613622        7.1588503757        2.4278727742
  H        22.6378679213        5.7606107318        2.1745411282
  H        20.8631447149        5.5037191743        2.2862462058
  H        28.8673708991        5.1100463419        2.7742724345
  H        30.0703959475        4.5279851734        3.9548331066
  H        28.5133051897        3.6395069056        3.7569166637
  H        30.3447987093        5.7504339730        5.6406774201
  H        29.2910203711        7.1892069592        5.8049203237
  H        29.0235986859        5.7634850432        6.8569712911
  S         4.4436210776       -0.5197849962        2.4608480034
  N        -1.5502794338        2.2974523166        1.7827635849
  C         4.0343691475        0.9808885824        1.8095855941
  C         5.1336305160        1.8900851625        1.2042970290
  C         2.6222034896        1.3900276814        1.8076990788
  C         2.0443210978        2.2667905163        0.8386551194
  C         0.6774392164        2.5480751238        0.8052202326
  C        -0.2099578540        2.0097712605        1.7915087214
  C         0.3621587723        1.1585470371        2.7942536672
  C         1.7195805747        0.8534416212        2.7780624530
  C         4.9209759119        3.3816562007        1.5784997507
  C         6.5304588547        1.4930587288        1.7350489524
  C         5.1661764460        1.7076789404       -0.3417061042
  C        -2.1088999919        3.1555904117        0.7415303881
  C        -2.4296070219        1.7204426859        2.7965547435
  H         2.6618813384        2.6989140181        0.0442227575
  H         0.2953405642        3.1840507857       -0.0020193110
  H        -0.2611242034        0.7343370031        3.5912727474
  H         2.1294447422        0.1850213132        3.5472926041
  H         4.9072929567        3.5077173253        2.6805289039
  H         3.9882091246        3.8191488087        1.1781344717
  H         5.7690578476        3.9746156083        1.1825236842
  H         6.7864059363        0.4495175179        1.4715027466
  H         7.2820342427        2.1725245202        1.2853373243
  H         6.5760485084        1.5837041078        2.8391807580
  H         5.3282207220        0.6421549618       -0.6019872136
  H         4.2421361531        2.0403819808       -0.8553290112
  H         6.0168170543        2.2972555888       -0.7436555740
  H        -1.9894448486        2.6948514725       -0.2621849441
  H        -3.1906050560        3.2726664564        0.9225706315
  H        -1.6325698357        4.1600946531        0.7276406123
  H        -3.4647803632        2.0503202102        2.6084321813
  H        -2.4125073209        0.6107705996        2.7759796837
  H        -2.1401304239        2.0404669883        3.8209426729
  S        35.8761465434        3.3803424263        5.4902852906
  N        41.8686109798        6.2061763054        4.8230382647
  C        36.2855067494        4.8811204308        4.8394009267
  C        35.1864094992        5.7905327484        4.2341041138
  C        37.6977447652        5.2901887707        4.8380443306
  C        38.2761752479        6.1667493124        3.8691504609
  C        39.6429925820        6.4489600168        3.8370820758
  C        40.5294054798        5.9127067651        4.8256859426
  C        39.9572002072        5.0588924988        5.8258997593
  C        38.5999398643        4.7532235499        5.8085930814
  C        35.3992321873        7.2820393128        4.6084355882
  C        33.7895268572        5.3935936872        4.7649618795
  C        35.1537701803        5.6081599925        2.6880698742
  C        42.4282762704        7.0568985529        3.7758298058
  C        42.7497093708        5.6214934893        5.8305154839
  H        37.6589751369        6.5984309182        3.0741258626
  H        40.0253908620        7.0843211405        3.0294092166
  H        40.5805725861        4.6341598408        6.6225226566
  H        38.1899607458        4.0843912964        6.5773388499
  H        35.4128689404        7.4079470971        5.7104782748
  H        36.3320267877        7.7195343048        4.2081232599
  H        34.5511444864        7.8750547386        4.2125510761
  H        33.5334868263        4.3500264143        4.5016163229
  H        33.0379971794        6.0730725438        4.3151983084
  H        33.7439969522        5.4844059195        5.8690894500
  H        34.9914204225        4.5426859091        2.4278107405
  H        36.0779432356        5.9405982786        2.1745214185
  H        34.3032935028        6.1980140566        2.2861935631
  H        42.3075034287        6.5915266719        2.7742098863
  H        43.5103419665        7.1735125622        3.9550048288
  H        41.9530974528        8.0617404080        3.7572136693
  H        43.7848206646        5.9506057685        5.6405969419
  H        42.7310348792        4.5118452132        5.8048769551
  H        42.4635612732        5.9376349856        6.8568301839
  S        44.7636711768        4.4204652355        2.4607831710
  N        38.7696860612        1.6034756150        1.7826505671
  C        44.3543897931        2.9197925421        1.8095408591
  C        45.4536131856        2.0105506337        1.2042657068
  C        42.9422208002        2.5106474924        1.8076838387
  C        42.3643219935        1.6339053567        0.8386313563
  C        40.9974338682        1.3525684873        0.8052480679
  C        40.1100434232        1.8909880552        1.7914683993
  C        40.6821768860        2.7421567619        2.7942426510
  C        42.0396376197        3.0471616314        2.7781132489
  C        45.2408633024        0.5190079090        1.5785208197
  C        46.8504721591        2.4074291355        1.7350584846
  C        45.4861979563        2.1928948953       -0.3417434188
  C        38.2111247881        0.7450548435        0.7416143843
  C        37.8903831329        2.1804766305        2.7964610043
  H        42.9818397875        1.2018589680        0.0441320501
  H        40.6153567974        0.7164870460       -0.0019180863
  H        40.0588989505        3.1663424352        3.5912611177
  H        42.4495215632        3.7154204687        3.5474647566
  H        45.2271680581        0.3930235138        2.6805580104
  H        44.3080779348        0.0815310363        1.1781828293
  H        46.0889285884       -0.0740025657        1.1825861235
  H        47.1065668128        3.4509795701        1.4716879996
  H        47.6019657080        1.7279309188        1.2852496820
  H        46.8960463069        2.3165908016        2.8391781242
  H        45.6485552665        3.2583514012       -0.6020968252
  H        44.5620528981        1.8604409716       -0.8553350030
  H        46.3366573016        1.6030392350       -0.7436739483
  H        38.3304411339        1.2055987557       -0.2622086805
  H        37.1294516812        0.6278270679        0.9227472761
  H        38.6876260185       -0.2593714513        0.7279044669
  H        36.8551969620        1.8506291218        2.6083582532
  H        37.9075057741        3.2901489603        2.7759044766
  H        38.1798858482        1.8604256222        3.8208335903
  S        49.3162381312        8.3210318205        5.4903731882
  N        55.3085464679        5.4947161817        4.8232670053
  C        49.7255459729        6.8202530425        4.8394511287
  C        48.6263973908        5.9109086673        4.2341350697
  C        51.1377800707        6.4111752623        4.8380594914
  C        51.7161690393        5.5345862066        3.8691748163
  C        53.0829924980        5.2523981601        3.8370647600
  C        53.9693996813        5.7884930568        4.8257592034
  C        53.3972418500        6.6424004415        5.8259207356
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  H         7.6711456680       15.6760551157       10.2725511640
  H         6.6534872920       12.1510260541       10.5616165410
  H         6.1579951940       13.8740719711       10.3751973861
  H         6.8639955391       13.2854063544       11.9290890615
  H         8.1114217046       12.3436859718        8.4878110368
  H         9.1979422258       13.7415991760        8.2345210207
  H         7.4232925824       13.9990133202        8.3461944345
  H        15.4274997868       14.3925261444        8.8342105539
  H        16.6303372372       14.9745104079       10.0150073447
  H        15.0730950388       15.8627417157        9.8172117083
  H        16.9048144347       13.7516080566       11.7005952399
  H        15.8510297747       12.3128463737       11.8648748140
  H        15.5835564655       13.7386342823       12.9168300146
  S        17.8836728820       12.2214647657        8.5207820180
  N        11.8896789793        9.4044784027        7.8426485199
  C        17.4743892246       10.7207937020        7.8695412705
  C        18.5736119750        9.8115505479        7.2642655362
  C        16.0622227414       10.3116476660        7.8676842205
  C        15.4843100964        9.4349044617        6.8986337018
  C        14.1174422836        9.1535713511        6.8652484467
  C        13.2300347373        9.6919891560        7.8514690616
  C        13.8021843667       10.5431592601        8.8542419150
  C        15.1596272222       10.8481587043        8.8381137333
  C        18.3608630027        8.3200075342        7.6385202460
  C        19.9704698597       10.2084290174        7.7950585138
  C        18.6061968957        9.9938946645        5.7182562013
  C        11.3311221448        8.5460559943        6.8016143895
  C        11.0103798669        9.9814775293        8.8564606885
  H        16.1018387196        9.0028568642        6.1041294390
  H        13.7353542276        8.5174863639        6.0580794171
  H        13.1788960321       10.9673445986        9.6512641701
  H        15.5695216289       11.5164206654        9.6074663734
  H        18.3471686154        8.1940232692        8.7405573970
  H        17.4280783439        7.8825300072        7.2381828355
  H        19.2089287343        7.7269980885        7.2425857237
  H        20.2265647993       11.2519790226        7.5316878189
  H        20.7219623599        9.5289295906        7.3452503290
  H        20.0160426674       10.1175913463        8.8991782584
  H        18.7685553231       11.0593509078        5.4579032263
  H        17.6820511708        9.6614418869        5.2046657099
  H        19.4566551270        9.4040381120        5.3163257318
  H        11.4504395339        9.0065980698        5.7977905061
  H        10.2494483967        8.4288252865        6.9827450762
  H        11.8076259201        7.5416302777        6.7879057688
  H         9.9751922712        9.6516304817        8.6683588390
  H        11.0275033184       11.0911496369        8.8359062077
  H        11.2998837362        9.6614250918        9.8808324454
  S        22.4362366660       16.1220314979       11.5503730573
  N        28.4285474479       13.2957193277       10.8832649012
  C        22.8455448359       14.6212537073       10.8994522926
  C        21.7463965999       13.7119086673       10.2941358943
  C        24.2577753943       14.2121756923       10.8980598428
  C        24.8361797224       13.3355842577        9.9291769183
  C        26.2029793775       13.0534007324        9.8970649282
  C        27.0894063736       13.5894932493       10.8857606702
  C        26.5172286763       14.4434031063       11.8859206850
  C        25.1600204555       14.7491990899       11.8685441977
  C        21.9590674710       12.2203581906       10.6683948545
  C        20.3495460541       14.1089964322       10.8249552511
  C        21.7137999425       13.8943199482        8.7481070336
  C        28.9882947399       12.4454270912        9.8357628557
  C        29.3096950198       13.8805545835       11.8906253420
  H        24.2189249700       12.9038242901        9.1342243741
  H        26.5853967391       12.4181352902        9.0893225401
  H        27.1406124903       14.8681493014       12.6825494902
  H        24.7500624671       15.4181932598       12.6371720055
  H        21.9727223264       12.0943663273       11.7704273307
  H        22.8917982898       11.7827980890       10.2679998455
  H        21.1109179781       11.6274387856       10.2725009055
  H        20.0936250849       15.1525518088       10.5614487830
  H        19.5979602964       13.4295293783       10.3752788196
  H        20.3040059870       14.0183542283       11.9290933318
  H        21.5517613488       14.9598503637        8.4878727557
  H        22.6378678679       13.5616106465        8.2345410742
  H        20.8631446915       13.3047191718        8.3462461624
  H        28.8673708306       12.9110462785        8.8342724059
  H        30.0703958787       12.3289852087       10.0148331316
  H        28.5133051085       11.4405068552        9.8169166880
  H        30.3447986673       13.5514339678       11.7006772886
  H        29.2910202995       14.9902069518       11.8649202765
  H        29.0235986264       13.5644850049       12.9169712091
  S         4.4436212779        7.2812149253        8.5208475828
  N        -1.5502796405       10.0984524155        7.8427634769
  C         4.0343692628        8.7818884179        7.8695855252
  C         5.1336305630        9.6910851832        7.2642969747
  C         2.6222036236        9.1910274552        7.8676989480
  C         2.0443207351       10.0677903653        6.8986551158
  C         0.6774396232       10.3490750012        6.8652201039
  C        -0.2099579789        9.8107711992        7.8515088385
  C         0.3621594183        8.9595470317        8.8542534050
  C         1.7195799690        8.6544416386        8.8380624443
  C         4.9209759306       11.1826561911        7.6384997279
  C         6.5304589588        9.2940587318        7.7950489220
  C         5.1661764969        9.5086789446        5.7182938416
  C        -2.1088999255       10.9565904358        6.8015303529
  C        -2.4296069423        9.5214427289        8.8565546891
  H         2.6618814322       10.4999138367        6.1042226047
  H         0.2953406784       10.9850507817        6.0579806739
  H        -0.2611242326        8.5353368628        9.6512729584
  H         2.1294447496        7.9860213986        9.6072926012
  H         4.9072930172       11.3087173737        8.7405289059
  H         3.9882091482       11.6201488340        7.2381344484
  H         5.7690578778       11.7756156541        7.2425237023
  H         6.7864060093        8.2505175465        7.5315027006
  H         7.2820343168        9.9735245538        7.3453373221
  H         6.5760485623        9.3847040891        8.8991807332
  H         5.3282206425        8.4431549731        5.4580128331
  H         4.2421360554        9.8413819719        5.2046710349
  H         6.0168170661       10.0982555385        5.3163444111
  H        -1.9894448487       10.4958514893        5.7978150934
  H        -3.1906051200       11.0736664785        6.9825706208
  H        -1.6325699026       11.9610946988        6.7876405620
  H        -3.4647803719        9.8513202486        8.6684321256
  H        -2.4125072800        8.4117706437        8.8359796664
  H        -2.1401305003        9.8414670283        9.8809426453
  S        35.8761463169       11.1813425850       11.5502855444
  N        41.8686108299       14.0071761575       10.8830381331
  C        36.2855066741       12.6821204308       10.8994009651
  C        35.1864094820       13.5915327078       10.2941040711
  C        37.6977446639       13.0911885630       10.8980442615
  C        38.2761757878       13.9677492464        9.9291503298
  C        39.6429920419       14.2499596401        9.8970820122
  C        40.5294058651       13.7137067427       10.8856858314
  C        39.9571996059       12.8598922814       11.8858997541
  C        38.5999402524       12.5542236986       11.8685929809
  C        35.3992322399       15.0830392687       10.6684355338
  C        33.7895268594       13.1945937016       10.8249618046
  C        35.1537702375       13.4091599640        8.7480698376
  C        42.4282763111       14.8578985077        9.8358298243
  C        42.7497093399       13.4224934971       11.8905154132
  H        37.6589750831       14.3994308398        9.1341256856
  H        40.0253909262       14.8853212577        9.0894090349
  H        40.5805726249       12.4351598512       12.6825227699
  H        38.1899606786       11.8853912730       12.6373391397
  H        35.4128689482       15.2089471446       11.7704782268
  H        36.3320268127       15.5205342961       10.2681231537
  H        34.5511445498       15.6760547021       10.2725510331
  H        33.5334868277       12.1510264101       10.5616163065
  H        33.0379972425       13.8740725762       10.3751982691
  H        33.7439969663       13.2854059105       11.9290894363
  H        34.9914205267       12.3436859003        8.4878107306
  H        36.0779433483       13.7415982166        8.2345214514
  H        34.3032935575       13.9990140179        8.3461936156
  H        42.3075034202       14.3925267056        8.8342098124
  H        43.5103419703       14.9745125511       10.0150047733
  H        41.9530974392       15.8627404092        9.8172137073
  H        43.7848206569       13.7516057075       11.7005968928
  H        42.7310348104       12.3128452155       11.8648769831
  H        42.4635611738       13.7386350633       12.9168300985
  S        44.7636710945       12.2214654494        8.5207828172
  N        38.7696858747        9.4044756399        7.8426504558
  C        44.3543898150       10.7207927034        7.8695408088
  C        45.4536131881        9.8115506612        7.2642657133
  C        42.9422208894       10.3116476504        7.8676836733
  C        42.3643216759        9.4349054799        6.8986313867
  C        40.9974341702        9.1535686184        6.8652479808
  C        40.1100433650        9.6919881023        7.8514684604
  C        40.6821772427       10.5431567611        8.8542424932
  C        42.0396372598       10.8481616699        8.8381132338
  C        45.2408632970        8.3200079564        7.6385207843
  C        46.8504722065       10.2084291455        7.7950584950
  C        45.4861979666        9.9938949193        5.7182565878
  C        38.2111248338        8.5460548601        6.8016143597
  C        37.8903831888        9.9814766248        8.8564609752
  H        42.9818398301        9.0028591130        6.1041318990
  H        40.6153568305        8.5174870660        6.0580818720
  H        40.0588989114       10.9673424708        9.6512612679
  H        42.4495216257       11.5164204312        9.6074646922
  H        45.2271680339        8.1940235300        8.7405579656
  H        44.3080779282        7.8825311335        7.2381827360
  H        46.0889285594        7.7269974415        7.2425861192
  H        47.1065668705       11.2519795445        7.5316879891
  H        47.6019657572        9.5289308829        7.3452497190
  H        46.8960462896       10.1175908692        8.8991781320
  H        45.6485551984       11.0593513916        5.4579031556
  H        44.5620527837        9.6614409478        5.2046650457
  H        46.3366572689        9.4040393155        5.3163260435
  H        38.3304410698        9.0065987103        5.7977913061
  H        37.1294516435        8.4288270893        6.9827472571
  H        38.6876259544        7.5416285509        6.7879044818
  H        36.8551969189        9.6516291475        8.6683581871
  H        37.9075057561       11.0911489565        8.8359045248
  H        38.1798858189        9.6614255764        9.8808335804
  S        49.3162379085       16.1220317595       11.5503731725
  N        55.3085466478       13.2957161758       10.8832671067
  C        49.7255460171       14.6212528685       10.8994510283
  C        48.6263973348       13.7119086844       10.2941350670
  C        51.1377803588       14.2121753344       10.8980592365
  C        51.7161676686       13.3355865776        9.9291745817
  C        53.0829941062       13.0533979224        9.8970646598
  C        53.9693987284       13.5894931240       10.8857590391
  C        53.3972434195       14.4434000815       11.8859208432
  C        52.0400082448       14.7492024996       11.8685435977
  C        48.8390698108       12.2203585741       10.6683948991
  C        47.2295478594       14.1089965095       10.8249559793
  C        48.5938001476       13.8943202612        8.7481067283
  C        55.8682964596       12.4454251824        9.8357623138
  C        56.1896955659       13.8805538586       11.8906267301
  H        51.0989277600       12.9038271547        9.1342274232
  H        53.4653946987       12.4181363942        9.0893250111
  H        54.0206105234       14.8681465441       12.6825457530
  H        51.6300646145       15.4181915778       12.6371706324
  H        48.8527244961       12.0943670896       11.7704275058
  H        49.7718011208       11.7827988707       10.2679995043
  H        47.9909204313       11.6274382781       10.2725010061
  H        46.9736247465       15.1525516476       10.5614492384
  H        46.4779608784       13.4295298282       10.3752805599
  H        47.1840084547       14.0183543373       11.9290940263
  H        48.4317623879       14.9598508958        8.4878721396
  H        49.5178679326       13.5616098885        8.2345400726
  H        47.7431441150       13.3047200849        8.3462457134
  H        55.7473731785       12.9110465949        8.8342733427
  H        56.9503964205       12.3289854634       10.0148345552
  H        55.3933076778       11.4405052534        9.8169157600
  H        57.2247968849       13.5514328280       11.7006777206
  H        56.1710207570       14.9902061365       11.8649190420
  H        55.9035990174       13.5644850882       12.9169726480
  S        31.3236220916        7.2812157736        8.5208481812
  N        25.3297184401       10.0984499611        7.8427629842
  C        30.9143709342        8.7818889102        7.8695860924
  C        32.0136317221        9.6910852583        7.2642975013
  C        29.5022030525        9.1910280702        7.8676988415
  C        28.9243221007       10.0677904857        6.8986553305
  C        27.5574376582       10.3490749661        6.8652200749
  C        26.6700423426        9.8107702308        7.8515094507
  C        27.2421576989        8.9595474481        8.8542539721
  C        28.5995819377        8.6544414836        8.8380623961
  C        31.8009787225       11.1826563056        7.6384999525
  C        33.4104609329        9.2940584835        7.7950485211
  C        32.0461772288        9.5086790134        5.7182943369
  C        24.7711004399       10.9565894647        6.8015305581
  C        24.4503917951        9.5214420922        8.8565537959
  H        29.5418814041       10.4999146579        6.1042226296
  H        27.1753398168       10.9850497771        6.0579812062
  H        26.6188764164        8.5353369410        9.6512730666
  H        29.0094445956        7.9860211951        9.6072924739
  H        31.7872955194       11.3087178917        8.7405292731
  H        30.8682119519       11.6201493604        7.2381343291
  H        32.6490609390       11.7756156191        7.2425236799
  H        33.6664071976        8.2505170568        7.5315021481
  H        34.1620358814        9.9735245178        7.3453357756
  H        33.4560521994        9.3847041758        8.8991804516
  H        32.2082222349        8.4431550038        5.4580130415
  H        31.1221362677        9.8413814153        5.2046715598
  H        32.8968173993       10.0982562877        5.3163441978
  H        24.8905565191       10.4958516750        5.7978149324
  H        23.6893953331       11.0736666996        6.9825694896
  H        25.2474316396       11.9610934665        6.7876415480
  H        23.4152180114        9.8513191647        8.6684321145
  H        24.4674924044        8.4117699282        8.8359806679
  H        24.7398686670        9.8414670838        9.8809416529
    1088
 i =       17, E =     -3369.1884832705
  S         8.9952704375        3.3805735343        5.4897126168
  N        14.9902026415        6.2047507554        4.8223712690
  C         9.4041824915        4.8813442851        4.8389179155
  C         8.3043455137        5.7906307021        4.2340736528
  C        10.8174547215        5.2895116696        4.8371797881
  C        11.3972413768        6.1659075630        3.8679629600
  C        12.7643153381        6.4495855303        3.8388993625
  C        13.6500540972        5.9129894807        4.8273077255
  C        13.0776651466        5.0595566970        5.8281192450
  C        11.7195757545        4.7538792311        5.8082243945
  C         8.5177925764        7.2810761117        4.6084795758
  C         6.9070859034        5.3948133455        4.7640143278
  C         8.2730525904        5.6079528810        2.6888640715
  C        15.5495842180        7.0573119312        3.7765780581
  C        15.8716920831        5.6207210562        5.8292224768
  H        10.7822295207        6.5947061386        3.0701833118
  H        13.1465121395        7.0866258671        3.0322403010
  H        13.7001934524        4.6346315550        6.6253500662
  H        11.3128402975        4.0834583646        6.5769937951
  H         8.5312718805        7.4089040985        5.7095404104
  H         9.4514797008        7.7173828815        4.2110029711
  H         7.6717685011        7.8776725638        4.2146387811
  H         6.6490901087        4.3517736584        4.5026823605
  H         6.1542077034        6.0736854056        4.3161881742
  H         6.8601403416        5.4846213688        5.8675229517
  H         8.1119058863        4.5428953802        2.4278370732
  H         9.1971305296        5.9389769637        2.1755453828
  H         7.4235516835        6.1962692016        2.2834607516
  H        15.4290336761        6.5941692306        2.7739231341
  H        16.6317639232        7.1755237316        3.9552233247
  H        15.0735615767        8.0616133489        3.7587810560
  H        16.9070949782        5.9500699912        5.6403817022
  H        15.8518382191        4.5113082038        5.8044409175
  H        15.5852099807        5.9371024745        6.8549369776
  S        17.8844813822        4.4201619087        2.4603363202
  N        11.8878990801        1.6057617842        1.7810498207
  C        17.4756848627        2.9195234102        1.8090993073
  C        18.5756703508        2.0104592224        1.2042706518
  C        16.0625052715        2.5112822598        1.8067619819
  C        15.4832771007        1.6347471072        0.8373313283
  C        14.1161291315        1.3521965261        0.8066407515
  C        13.2292473615        1.8912296386        1.7924345233
  C        13.8016135101        2.7416800889        2.7960591025
  C        15.1599177624        3.0464682563        2.7776469497
  C        18.3623213220        0.5199731943        1.5785888328
  C        19.9729059149        2.4062188773        1.7341301415
  C        18.6069227024        2.1931121843       -0.3409129124
  C        11.3297490900        0.7449062649        0.7418529036
  C        11.0083188298        2.1814939820        2.7946600786
  H        16.0987375274        1.2053585762        0.0402741160
  H        13.7343733860        0.7142642851        0.0005651097
  H        13.1791181876        3.1658771047        3.5937529130
  H        15.5665758494        3.7160554146        3.5472467351
  H        18.3487861531        0.3920646582        2.6796421324
  H        17.4286485301        0.0836852947        1.1810880617
  H        19.2083295580       -0.0766021354        1.1846917567
  H        20.2309642259        3.4492370622        1.4727682499
  H        20.7257425822        1.7273262694        1.2862490985
  H        20.0199081312        2.3163852797        2.8376281162
  H        18.7680624452        3.2581486158       -0.6020432348
  H        17.6828763417        1.8620865355       -0.8542683691
  H        19.4563992571        1.6047892210       -0.7463840829
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  C        45.4556718495        9.8114596885        7.2642716027
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  C        42.3632386993        9.4357399120        6.8973310877
  C        40.9961759656        9.1532046551        6.8666408169
  C        40.1092304292        9.6922241154        7.8524356453
  C        40.6816659846       10.5426888108        8.8560561525
  C        42.0398745575       10.8474524869        8.8376388112
  C        45.2423217074        8.3209733050        7.6385891516
  C        46.8529087832       10.2072191940        7.7941299259
  C        45.4869237336        9.9941125136        5.7190868216
  C        38.2097526180        8.5459070815        6.8018548960
  C        37.8883243621        9.9824923188        8.8546589001
  H        42.9787456887        9.0063576324        6.1002696424
  H        40.6143711946        8.5152592881        6.0605612251
  H        40.0591124345       10.9668785176        9.6537582259
  H        42.4465824681       11.5170637750        9.6072544665
  H        45.2287854863        8.1930650849        8.7396423277
  H        44.3086483313        7.8846866173        7.2410880942
  H        46.0883289875        7.7243975992        7.2446923686
  H        47.1109662883       11.2502374527        7.5327685587
  H        47.6057456087        9.5283276939        7.3462483204
  H        46.8999117916       10.1173848756        8.8976278017
  H        45.6480621139       11.0591487788        5.4579570445
  H        44.5628784470        9.6630855925        5.2057310815
  H        46.3364014206        9.4057907881        5.3136166558
  H        38.3286722770        9.0033669578        5.7965788854
  H        37.1279871688        8.4269864964        6.9824770663
  H        38.6873419527        7.5421409444        6.7896840793
  H        36.8528738991        9.6523063277        8.6676427119
  H        37.9063453525       11.0919601099        8.8357359103
  H        38.1786911648        9.6614636838        9.8780358670
  S        49.3153557546       16.1218079656       11.5497942731
  N        55.3101430295       13.2971032068       10.8826103697
  C        49.7242223484       14.6210373204       10.8989679067
  C        48.6243319684       13.7118187993       10.2941018171
  C        51.1374824392       14.2128473923       10.8971820404
  C        51.7172573731       13.3364449916        9.9279897377
  C        53.0842983073       13.0527403974        9.8988718486
  C        53.9700787585       13.5892170952       10.8874074780
  C        53.3976709026       14.4427313394       11.8881100804
  C        52.0396922475       14.7485374548       11.8681801184
  C        48.8376323099       12.2213298889       10.6684391501
  C        47.2271056247       14.1077763650       10.8240090701
  C        48.5930825262       13.8945296609        8.7488973123
  C        55.8696098499       12.4449970041        9.8365156795
  C        56.1916835403       13.8813232903       11.8893420405
  H        51.1021854468       12.9075847847        9.1302575366
  H        53.4665008626       12.4157912166        9.0921825095
  H        54.0202468688       14.8676850753       12.6853717941
  H        51.6329474298       15.4190986957       12.6368566049
  H        48.8511210719       12.0934266104       11.7694901444
  H        49.7712602376       11.7849581540       10.2708879283
  H        47.9915448361       11.6248284829       10.2745915438
  H        46.9692106994       15.1508004210       10.5625253906
  H        46.4741759054       13.4289124769       10.3762684292
  H        47.1801550844       14.0181286087       11.9275268347
  H        48.4322421614       14.9596404836        8.4878891608
  H        49.5170608230       13.5632348777        8.2355682725
  H        47.7434072230       13.3064604301        8.3435071219
  H        55.7489063295       12.9084081486        8.8339951792
  H        56.9518224883       12.3269452583       10.0150374601
  H        55.3937712674       11.4406154474        9.8184677231
  H        57.2270868111       13.5519723255       11.7004818359
  H        56.1718189910       14.9907370497       11.8644695330
  H        55.9052570170       13.5650289989       12.9150898910
  S        31.3244319941        7.2815032924        8.5204000288
  N        25.3279356257       10.0961543729        7.8411418624
  C        30.9156621053        8.7821441825        7.8691444006
  C        32.0156870257        9.6911629864        7.2643024346
  C        29.5024924477        9.1903965959        7.8667610227
  C        28.9232808230       10.0669301962        6.8973535701
  C        27.5561359793       10.3494812514        6.8665998428
  C        26.6692328134        9.8105049940        7.8524912417
  C        27.2416161763        8.9600296492        8.8560419368
  C        28.5998403186        8.6551359439        8.8376039608
  C        31.8024361625       11.1816782653        7.6385692057
  C        33.4128976143        9.2952699635        7.7941213860
  C        32.0469011299        9.5084597498        5.7191235896
  C        24.7697262563       10.9567399060        6.8017682099
  C        24.4483297897        9.5204149682        8.8547549481
  H        29.5387794551       10.4963843205        6.1003420766
  H        27.1743781073       10.9873095033        6.0604938637
  H        26.6190877396        8.5357934304        9.6537570676
  H        29.0065015648        7.9854192105        9.6071037620
  H        31.7889227183       11.3096578463        8.7396149851
  H        30.8687815409       11.6179880818        7.2410442827
  H        32.6484693965       11.7781900000        7.2446267883
  H        33.6708295576        8.2522645417        7.5325929524
  H        34.1658013506        9.9741411886        7.3463294394
  H        33.4599158121        9.3849281163        8.8976297248
  H        32.2077343596        8.4433598629        5.4580543397
  H        31.1229567534        9.8397381850        5.2057416410
  H        32.8965554394       10.0965143367        5.3136393663
  H        24.8887813545       10.4990894202        5.7965944519
  H        23.6879329344       11.0755274604        6.9822841500
  H        25.2471564511       11.9605813974        6.7894203465
  H        23.4128877062        9.8506336314        8.6677308027
  H        24.4663297869        8.4109529409        8.8358123014
  H        24.7386803922        9.8414225550        9.8781369462
    1088
 i =       18, E =     -3369.1893962473
  S         8.9921162048        3.3812344437        5.4885659895
  N        14.9912231140        6.2024536403        4.8208162291
  C         9.4033068488        4.8809557889        4.8384684855
  C         8.3007578039        5.7902197292        4.2344436341
  C        10.8165611078        5.2890255761        4.8345435764
  C        11.3974264363        6.1646982987        3.8651699684
  C        12.7662446290        6.4516349951        3.8399065563
  C        13.6533835404        5.9137609649        4.8300847827
  C        13.0764727325        5.0609927308        5.8306653949
  C        11.7208145646        4.7542566122        5.8092312672
  C         8.5147656371        7.2793795601        4.6092183888
  C         6.9031770233        5.3975390758        4.7627561957
  C         8.2706267311        5.6063432342        2.6901119662
  C        15.5519143127        7.0580656876        3.7777202578
  C        15.8759326406        5.6197011025        5.8273321703
  H        10.7850146938        6.5884815895        3.0646559526
  H        13.1509788760        7.0902275190        3.0371026884
  H        13.7014447373        4.6359878287        6.6294137205
  H        11.3137451677        4.0817638590        6.5768868481
  H         8.5276834184        7.4091121641        5.7101868568
  H         9.4517724571        7.7122131834        4.2141357591
  H         7.6715271747        7.8814487184        4.2170406070
  H         6.6450584296        4.3546275297        4.5016912654
  H         6.1482511352        6.0767042583        4.3165541643
  H         6.8552072202        5.4867761887        5.8662565413
  H         8.1117919124        4.5425362005        2.4276065719
  H         9.1970455354        5.9369353504        2.1798208725
  H         7.4226815166        6.1932464517        2.2793469605
  H        15.4320447917        6.5986209716        2.7739337635
  H        16.6343603899        7.1795000093        3.9550178219
  H        15.0746484129        8.0610195090        3.7624372535
  H        16.9114013586        5.9486574575        5.6401514049
  H        15.8535366445        4.5099661669        5.8035485662
  H        15.5888927249        5.9360294792        6.8531947034
  S        17.8875009631        4.4193646637        2.4594447432
  N        11.8865777898        1.6092576994        1.7781840552
  C        17.4765365143        2.9198106895        1.8087204325
  C        18.5792579927        2.0108719543        1.2046955908
  C        16.0633292128        2.5117749314        1.8040730745
  C        15.4832564442        1.6359846868        0.8342565864
  C        14.1140609664        1.3506820350        0.8069506455
  C        13.2257629843        1.8912549103        1.7939429986
  C        13.8025019397        2.7406879651        2.7979458228
  C        15.1586263058        3.0460200739        2.7783866513
  C        18.3653772214        0.5216615150        1.5793723208
  C        19.9768099516        2.4035237303        1.7329142715
  C        18.6093590253        2.1947329156       -0.3396066168
  C        11.3273465711        0.7445231806        0.7421226922
  C        11.0039443304        2.1828441790        2.7919062207
  H        16.0962258989        1.2111579678        0.0349428621
  H        13.7301342019        0.7108943340        0.0047342238
  H        13.1775744648        3.1646099356        3.5971385337
  H        15.5655708506        3.7172010131        3.5474180071
  H        18.3524125813        0.3918496490        2.6803404069
  H        17.4283919094        0.0888503419        1.1842759060
  H        19.2086169446       -0.0803471952        1.1871312186
  H        20.2349923665        3.4463985820        1.4718061389
  H        20.7316848343        1.7243254605        1.2866314603
  H        20.0248643752        2.3142480470        2.8364006581
  H        18.7681699598        3.2585303474       -0.6022161479
  H        17.6829773798        1.8641659446       -0.8499221180
  H        19.4572797497        1.6078311468       -0.7504463342
  H        11.4453865803        1.1970209331       -0.2648524982
  H        10.2452979967        0.6223559800        0.9214157130
  H        11.8065470461       -0.2576318244        0.7336910903
  H         9.9684865716        1.8530150140        2.6065236698
  H        11.0240758036        3.2927208581        2.7752834387
  H        11.2956254618        1.8607289981        3.8148407324
  S        22.4321985924        8.3201548668        5.4886368272
  N        28.4311402292        5.4984131067        4.8211671315
  C        22.8433343983        6.8204354038        4.8385098836
  C        21.7407471743        5.9112448936        4.2344738547
  C        24.2565587318        6.4124438944        4.8346586075
  C        24.8377384031        5.5365422483        3.8651077784
  C        26.2059591739        5.2498484135        3.8400913498
  C        27.0934966192        5.7872439255        4.8299835065
  C        26.5163661747        6.6404335462        5.8307907661
  C        25.1610167217        6.9470562018        5.8090970315
  C        21.9546026162        4.4220420997        4.6091788055
  C        20.3431898353        6.3040369485        4.7627498348
  C        21.7106525713        6.0951349324        2.6901359711
  C        28.9919200862        4.6432057642        3.7776433006
  C        29.3159436725        6.0813069204        5.8274293737
  H        24.2249566052        5.1128632267        3.0646781143
  H        26.5910024368        4.6110392634        3.0369847327
  H        27.1414952445        7.0653112689        6.6293854173
  H        24.7538455914        7.6197777552        6.5768231263
  H        21.9675292806        4.2922409266        5.7101413164
  H        22.8915642157        3.9891362004        4.2140428809
  H        21.1113068558        3.8200757965        4.2169949222
  H        20.0851425752        7.3469537048        4.5015509151
  H        19.5882212829        5.6248908075        4.3166267953
  H        20.2952194972        6.2149580272        5.8662602812
  H        21.5521169725        7.1590005756        2.4276422361
  H        22.6369796659        5.7642846653        2.1798513936
  H        20.8625461779        5.5084790333        2.2793821400
  H        28.8719136578        5.1029622065        2.7740278484
  H        30.0744225525        4.5219255578        3.9548206451
  H        28.5148537799        3.6401858452        3.7620961766
  H        30.3513963547        5.7523916277        5.6402840121
  H        29.2934999339        7.1910761448        5.8035428599
  H        29.0289440620        5.7651163259        6.8533707203
  S         4.4474477720       -0.5187272956        2.4595086106
  N        -1.5533850871        2.2915504746        1.7783310203
  C         4.0365072018        0.9808466666        1.8087540559
  C         5.1392651416        1.8897257312        1.2047267118
  C         2.6232859142        1.3888115913        1.8041654631
  C         2.0432225915        2.2647580758        0.8341782912
  C         0.6740713571        2.5498944180        0.8070938838
  C        -0.2142205879        2.0096154420        1.7937783015
  C         0.3623590789        1.1599261746        2.7980654553
  C         1.7187029729        0.8546038587        2.7782850048
  C         4.9254886886        3.3789677413        1.5793515413
  C         6.5367986599        1.4969771113        1.7329072724
  C         5.1693383984        1.7058402095       -0.3395752449
  C        -2.1126664568        3.1561405983        0.7420025558
  C        -2.4360723416        1.7180704589        2.7919712572
  H         2.6562481271        2.6895218840        0.0349957606
  H         0.2901364268        3.1897980064        0.0046363948
  H        -0.2624193339        0.7360872712        3.5970630612
  H         2.1254852659        0.1833333212        3.5473181551
  H         4.9125574197        3.5088434385        2.6803138065
  H         3.9885215480        3.8118155980        1.1842452781
  H         5.7687582570        3.9808992308        1.1870624246
  H         6.7949037956        0.4540996589        1.4716521847
  H         7.2917156701        2.1761612418        1.2867032983
  H         6.5848626041        1.5860896462        2.8364033736
  H         5.3278487693        0.6419795649       -0.6021455604
  H         4.2430517895        2.0366584557       -0.8499051255
  H         6.0174240256        2.2924837461       -0.7504153525
  H        -1.9945145277        2.7034504334       -0.2648477747
  H        -3.1947502826        3.2781806320        0.9212149443
  H        -1.6336228113        4.1583435253        0.7334309115
  H        -3.4714870581        2.0479093684        2.6066346090
  H        -2.4159413480        0.6081687164        2.7753549404
  H        -2.1443572570        2.0401542719        3.8149330281
  S        35.8721132605        3.3812279923        5.4885702328
  N        41.8712213365        6.2024456911        4.8208122131
  C        36.2833199644        4.8809652123        4.8384657311
  C        35.1807574121        5.7902200737        4.2344417774
  C        37.6965871369        5.2890370562        4.8345370781
  C        38.2772952918        6.1646790975        3.8651594078
  C        39.6463885226        6.4516689146        3.8398952981
  C        40.5333484275        5.9137501067        4.8300823687
  C        39.9566033503        5.0610149393        5.8306739573
  C        38.6007015121        4.7542154376        5.8092482918
  C        35.3947661127        7.2793788228        4.6092186176
  C        33.7831793890        5.3975399244        4.7627572610
  C        35.1506271082        5.6063434054        2.6901127277
  C        42.4319245349        7.0580711007        3.7777145461
  C        42.7559477975        5.6196971628        5.8273383646
  H        37.6650400814        6.5884730863        3.0646759129
  H        40.0309677218        7.0902100205        3.0371217824
  H        40.5814286101        4.6359945899        6.6293977098
  H        38.1937624099        4.0817838075        6.5768666348
  H        35.4076817846        7.4091120066        5.7101859111
  H        36.3317716599        7.7122141672        4.2141355807
  H        34.5515257058        7.8814484851        4.2170400152
  H        33.5250590610        4.3546277714        4.5016908109
  H        33.0282539227        6.0767055335        4.3165551728
  H        33.7352098167        5.4867753447        5.8662563265
  H        34.9917907465        4.5425368124        2.4276064626
  H        36.0770474923        5.9369339518        2.1798212289
  H        34.3026834711        6.1932477071        2.2793458312
  H        42.3120498851        6.5986219242        2.7739347887
  H        43.5143634779        7.1795012808        3.9550149561
  H        41.9546523611        8.0610140278        3.7624411013
  H        43.7914056750        5.9486537792        5.6401528735
  H        42.7335429557        4.5099666506        5.8035513047
  H        42.4688988248        5.9360302207        6.8531910340
  S        44.7675028008        4.4193784232        2.4594529744
  N        38.7665712904        1.6092506120        1.7781845962
  C        44.3565224691        2.9197992283        1.8087180867
  C        45.4592601169        2.0108714380        1.2046917968
  C        42.9432547966        2.5117426641        1.8040560382
  C        42.3635896285        1.6360381898        0.8342405281
  C        40.9937239324        1.3505979039        0.8069251645
  C        40.1059174268        1.8912853971        1.7939460528
  C        40.6821731294        2.7406191183        2.7979583803
  C        42.0389356219        3.0461256721        2.7784261809
  C        45.2453775596        0.5216647214        1.5793739809
  C        46.8568124555        2.4035233536        1.7329153969
  C        45.4893624845        2.1947331168       -0.3396030683
  C        38.2073431695        0.7445116609        0.7421140441
  C        37.8839376705        2.1828461335        2.7919143910
  H        42.9761833134        1.2111803094        0.0349862197
  H        40.6101722429        0.7109303456        0.0047779838
  H        40.0576210761        3.1645915786        3.5971005877
  H        42.4455366457        3.7171565094        3.5473672176
  H        45.2324118865        0.3918501220        2.6803395207
  H        44.3083912709        0.0888520920        1.1842757734
  H        46.0886168541       -0.0803482943        1.1871316774
  H        47.1149941682        3.4463994430        1.4718066592
  H        47.6116882226        1.7243264207        1.2866297843
  H        46.9048682113        2.3142477743        2.8363990911
  H        45.6481691812        3.2585300734       -0.6022157208
  H        44.5629785759        1.8641643004       -0.8499231716
  H        46.3372823602        1.6078328930       -0.7504459725
  H        38.3253904627        1.1970220599       -0.2648471769
  H        37.1253076195        0.6223595708        0.9214188501
  H        38.6865472661       -0.2576291506        0.7336903341
  H        36.8484996520        1.8530137666        2.6065225764
  H        37.9040822088        3.2927165987        2.7752798008
  H        38.1756304651        1.8607303182        3.8148377224
  S        49.3121984059        8.3201658480        5.4886435863
  N        55.3111908310        5.4983969608        4.8211673980
  C        49.7233461216        6.8204273526        4.8385073279
  C        48.6207483135        5.9112432853        4.2344684708
  C        51.1366579496        6.4124082052        4.8346435227
  C        51.7173651419        5.5366065545        3.8650916982
  C        53.0863510689        5.2497557939        3.8400669422
  C        53.9732880115        5.7872901788        4.8299890215
  C        53.3967567112        6.6403486190        5.8307975182
  C        52.0406568717        6.9471731464        5.8091339788
  C        48.8346063661        4.4220456325        4.6091797249
  C        47.2231932278        6.3040370887        4.7627522050
  C        48.5906511193        6.0951356720        2.6901389070
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  H         6.1482512447       13.8777041943       10.3765541862
  H         6.8552074014       13.2877762800       11.9262566331
  H         8.1117919485       12.3435362243        8.4876064747
  H         9.1970450775       13.7379351454        8.2398211401
  H         7.4226815881       13.9942465077        8.3393470545
  H        15.4320447563       14.3996210099        8.8339323727
  H        16.6343615284       14.9805005184       10.0150173350
  H        15.0746479611       15.8620207207        9.8224369052
  H        16.9114037471       13.7496579760       11.7001511041
  H        15.8535370372       12.3109659796       11.8635487980
  H        15.5888929970       13.7370294728       12.9131950276
  S        17.8875011161       12.2203656390        8.5194447441
  N        11.8865761272        9.4102539449        7.8381784759
  C        17.4765357272       10.7208116250        7.8687214855
  C        18.5792575722        9.8118717183        7.2646948048
  C        16.0633215844       10.3127638051        7.8640614356
  C        15.4832924165        9.4369975535        6.8942641212
  C        14.1140259875        9.1516658104        6.8669369960
  C        13.2257768875        9.6922680020        7.8539569095
  C        13.8024684649       10.5416737578        8.8579368129
  C        15.1586553329       10.8470360308        8.8383984054
  C        18.3653771825        8.3226617075        7.6393722022
  C        19.9768099674       10.2045239004        7.7929143808
  C        18.6093594998        9.9957327389        5.7203937652
  C        11.3273443738        8.5455231514        6.8021238006
  C        11.0039437718        9.9838457083        8.8519087014
  H        16.0962225492        9.0121588191        6.0949446087
  H        13.7301390940        8.5119010311        6.0647421902
  H        13.1775771622       10.9656097707        9.6571377787
  H        15.5655665901       11.5181948938        9.6074110620
  H        18.3524125261        8.1928497020        8.7403403853
  H        17.4283917792        7.8898505774        7.2442757661
  H        19.2086169679        7.7206528585        7.2471311383
  H        20.2349923590       11.2473985631        7.5318061288
  H        20.7316848323        9.5253253584        7.3466314290
  H        20.0248643415       10.1152481831        8.8964007037
  H        18.7681698312       11.0595304468        5.4577838321
  H        17.6829769736        9.6651659922        5.2100778124
  H        19.4572796174        9.4088312949        5.3095536804
  H        11.4453867118        8.9980211463        5.7951474531
  H        10.2452991450        8.4233560288        6.9814154850
  H        11.8065470906        7.5433682659        6.7936913679
  H         9.9684869400        9.6540149114        8.6665232839
  H        11.0240759264       11.0937203087        8.8352834490
  H        11.2956252170        9.6617291451        9.8748398697
  S        22.4321983349       16.1211547005       11.5486368737
  N        28.4311396655       13.2994133793       10.8811675054
  C        22.8433346307       14.6214345789       10.8985091786
  C        21.7407466607       13.7122451810       10.2944742874
  C        24.2565536760       14.2134488559       10.8946628238
  C        24.8377542784       13.3375370779        9.9251046217
  C        26.2059432113       13.0508535695        9.9000940066
  C        27.0935038185       13.5882408763       10.8899813426
  C        26.5163477839       14.4414386352       11.8907917355
  C        25.1610333271       14.7480489715       11.8690926482
  C        21.9546030312       12.2230420644       10.6691787918
  C        20.3431899673       14.1050367387       10.8227496985
  C        21.7106530475       13.8961350560        8.7501356761
  C        28.9919192619       12.4442063572        9.8376435839
  C        29.3159426084       13.8823070155       11.8874288905
  H        24.2249551659       12.9138629964        9.1246771723
  H        26.5910040120       12.4120371764        9.0969822241
  H        27.1414973544       14.8663119024       12.6893870748
  H        24.7538433069       15.4207806154       12.6368263733
  H        21.9675293261       12.0932409174       11.7701411835
  H        22.8915641719       11.7901362020       10.2740428131
  H        21.1113068340       11.6210757479       10.2769947599
  H        20.0851424459       15.1479536671       10.5615508525
  H        19.5882212281       13.4258907364       10.3766268661
  H        20.2952195374       14.0159580470       11.9262603113
  H        21.5521169170       14.9600005765        8.4876421839
  H        22.6369794244       13.5652846211        8.2398514104
  H        20.8625459966       13.3094789598        8.3393821583
  H        28.8719136061       12.9039620462        8.8340277045
  H        30.0744229152       12.3229255387       10.0148207086
  H        28.5148535806       11.4411856019        9.8220961405
  H        30.3513969075       13.5533915455       11.7002838621
  H        29.2935000531       14.9920761182       11.8635429469
  H        29.0289441456       13.5661162994       12.9133707844
  S         4.4474474171        7.2822736965        8.5195075900
  N        -1.5533877394       10.0925472089        7.8383361486
  C         4.0365086035        8.7818458024        7.8687538975
  C         5.1392650663        9.6907257866        7.2647269690
  C         2.6232886332        9.1898054181        7.8641720658
  C         2.0432017048       10.0657654069        6.8941736662
  C         0.6740899937       10.3508819471        6.8671062598
  C        -0.2142229176        9.8106248387        7.8537659616
  C         0.3623721519        8.9609180990        8.8580724970
  C         1.7186921092        8.6556115353        8.8382781568
  C         4.9254887019       11.1799677849        7.6393514067
  C         6.5367987307        9.2979768825        7.7929071924
  C         5.1693386368        9.5068401668        5.7204246641
  C        -2.1126639520       10.9571412391        6.8020009079
  C        -2.4360718274        9.5190721697        8.8519690297
  H         2.6562503571       10.4905221162        6.0949943447
  H         0.2901330047       10.9908030823        6.0646300970
  H        -0.2624195110        8.5370876980        9.6570625491
  H         2.1254870796        7.9843303928        9.6073215466
  H         4.9125574943       11.3098434673        8.7403138732
  H         3.9885216477       11.6128156110        7.2442452878
  H         5.7687582459       11.7818992738        7.2470624419
  H         6.7949038774        8.2550998165        7.5316521700
  H         7.2917157252        9.9771613200        7.3467032806
  H         6.5848626269        9.3870895939        8.8964033277
  H         5.3278487327        8.4429796493        5.4578545252
  H         4.2430516882        9.8376584713        5.2100949208
  H         6.0174238488       10.0934835954        5.3095846317
  H        -1.9945147384       10.5044507962        5.7951524715
  H        -3.1947514678       11.0791807120        6.9812152781
  H        -1.6336233022       11.9593431680        6.7934308352
  H        -3.4714870983        9.8489093354        8.6666346415
  H        -2.4159412576        8.4091681425        8.8353549297
  H        -2.1443571711        9.8411544962        9.8749333691
  S        35.8721130092       11.1822288729       11.5485702194
  N        41.8712166844       14.0034476205       10.8808077751
  C        36.2833187078       12.6819639786       10.8984664355
  C        35.1807576351       13.5912201038       10.2944418930
  C        37.6965838678       13.0900404042       10.8945315488
  C        38.2773052083       13.9656763320        9.9251653776
  C        39.6463750103       14.2526724342        9.8998861368
  C        40.5333603948       13.7147440440       10.8900939347
  C        39.9565846639       12.8620170445       11.8906648410
  C        38.6007193401       12.5552174241       11.8692513864
  C        35.3947661614       15.0803788860       10.6692185008
  C        33.7831793490       13.1985400156       10.8227570280
  C        35.1506272211       13.4073433546        8.7501126944
  C        42.4319262648       14.8590699572        9.8377164895
  C        42.7559473891       13.4206961859       11.8873393023
  H        37.6650378491       14.3894744892        9.1246729099
  H        40.0309677704       14.8912087928        9.0971234319
  H        40.5814326778       12.4369923536       12.6894022218
  H        38.1937608323       11.8827826444       12.6368679552
  H        35.4076818037       15.2101120276       11.7701857953
  H        36.3317716974       15.5132141408       10.2741355092
  H        34.5515257559       15.6824484258       10.2770399149
  H        33.5250590375       12.1556277993       10.5616907714
  H        33.0282539740       13.8777055187       10.3765551860
  H        33.7352098018       13.2877753609       11.9262563723
  H        34.9917908192       12.3435367829        8.4876064416
  H        36.0770475809       13.7379338542        8.2398212649
  H        34.3026835665       13.9942476405        8.3393458233
  H        42.3120498135       14.3996217752        8.8339341421
  H        43.5143628357       14.9805014096       10.0150144888
  H        41.9546520495       15.8620145789        9.8224411496
  H        43.7914060248       13.7496538068       11.7001527790
  H        42.7335430318       12.3109667535       11.8635514808
  H        42.4688989310       13.7370302157       12.9131909098
  S        44.7675023755       12.2203780664        8.5194522577
  N        38.7665682250        9.4102523212        7.8381876303
  C        44.3565230798       10.7207998035        7.8687179885
  C        45.4592600953        9.8118715221        7.2646919079
  C        42.9432567805       10.3127463079        7.8640596645
  C        42.3635762096        9.4370339169        6.8942380533
  C        40.9937355369        9.1516056653        6.8669328557
  C        40.1059173350        9.6922800585        7.8539386619
  C        40.6821806125       10.5416237986        8.8579624271
  C        42.0389290592       10.8471212183        8.8384222896
  C        45.2453774962        8.3226647630        7.6393738908
  C        46.8568123964       10.2045235335        7.7929153800
  C        45.4893626256        9.9957332267        5.7203968673
  C        38.2073449454        8.5455114341        6.8021132016
  C        37.8839383995        9.9838452019        8.8519130410
  H        42.9761848631        9.0121800682        6.0949850950
  H        40.6101700761        8.5119272624        6.0647739886
  H        40.0576209938       10.9655912834        9.6571003228
  H        42.4455377333       11.5181582440        9.6073691858
  H        45.2324118601        8.1928501425        8.7403394518
  H        44.3083912857        7.8898522132        7.2442756540
  H        46.0886167702        7.7206517531        7.2471316558
  H        47.1149942341       11.2473993676        7.5318066537
  H        47.6116882308        9.5253263875        7.3466298727
  H        46.9048681944       10.1152478771        8.8963990916
  H        45.6481691127       11.0595300511        5.4577842620
  H        44.5629784145        9.6651643076        5.2100768226
  H        46.3372822162        9.4088330103        5.3095540561
  H        38.3253902877        8.9980217958        5.7951529619
  H        37.1253067721        8.4233595931        6.9814190954
  H        38.6865469554        7.5433711377        6.7936903348
  H        36.8484994934        9.6540137850        8.6665224973
  H        37.9040821946       11.0937168970        8.8352798562
  H        38.1756304671        9.6617301874        9.8748378097
  S        49.3121975123       16.1211681496       11.5486450327
  N        55.3111988024       13.2993963390       10.8811688242
  C        49.7233496753       14.6214245654       10.8985065966
  C        48.6207479387       13.7122432632       10.2944678557
  C        51.1366665252       14.2134057174       10.8946427769
  C        51.7173230164       13.3376128015        9.9250884074
  C        53.0863973709       13.0507468851        9.9000668005
  C        53.9732612193       13.5882929713       10.8899850656
  C        53.3968048522       14.4413411149       11.8908026535
  C        52.0406135206       14.7481865887       11.8691373243
  C        48.8346063362       12.2230458738       10.6691797488
  C        47.2231930376       14.1050368398       10.8227522068
  C        48.5906504748       13.8961356434        8.7501392496
  C        55.8719247340       12.4441943022        9.8376342672
  C        56.1959498013       13.8823099469       11.8874382889
  H        51.1050157266       12.9138907455        9.1247314735
  H        53.4709572745       12.4120825727        9.0970359405
  H        54.0214387892       14.8662890975       12.6893384196
  H        51.6338920824       15.4207214181       12.6367618902
  H        48.8475329362       12.0932419191       11.7701395606
  H        49.7715689116       11.7901373537       10.2740422051
  H        47.9913106692       11.6210745400       10.2769946100
  H        46.9651436572       15.1479531525       10.5615518365
  H        46.4682230943       13.4258898585       10.3766286713
  H        47.1752239719       14.0159587530       11.9262599086
  H        48.4321192539       14.9600000863        8.4876417843
  H        49.5169812616       13.5652829077        8.2398490730
  H        47.7425459737       13.3094803317        8.3393816735
  H        55.7519148777       12.9039626315        8.8340339107
  H        56.9544200238       12.3229279515       10.0148250559
  H        55.3948568790       11.4411881938        9.8220952086
  H        57.2313891438       13.5533891566       11.7002828312
  H        56.1734974308       14.9920712858       11.8635400760
  H        55.9089422380       13.5661171540       12.9133684344
  S        31.3274466308        7.2822768958        8.5195082982
  N        25.3265606975       10.0925563242        7.8383320669
  C        30.9165177410        8.7818428242        7.8687560085
  C        32.0192664856        9.6907273665        7.2647265642
  C        29.5032536070        9.1898180248        7.8641683418
  C        28.9232858170       10.0657440380        6.8941811841
  C        27.5539979028       10.3509046009        6.8670975645
  C        26.6658606000        9.8105987278        7.8537778435
  C        27.2422743641        8.9609457901        8.8580642025
  C        28.5987840472        8.6555887342        8.8382799069
  C        31.8054929479       11.1799669723        7.6393518821
  C        33.4168006195        9.2979754407        7.7929068347
  C        32.0493398091        9.5068398005        5.7204265995
  C        24.7673404929       10.9571368123        6.8020034174
  C        24.4439332424        9.5190698429        8.8519672875
  H        29.5362402652       10.4905203433        6.0950023968
  H        27.1701423912       10.9907920902        6.0646420406
  H        26.6175919451        8.5370900607        9.6570564185
  H        29.0054786541        7.9843399913        9.6073106819
  H        31.7925612484       11.3098443181        8.7403137879
  H        30.8685256697       11.6128168639        7.2442452405
  H        32.6487623518       11.7818986276        7.2470625263
  H        33.6749054643        8.2551000277        7.5316516908
  H        34.1717175745        9.9771608692        7.3467008876
  H        33.4648677068        9.3870897544        8.8964021072
  H        32.2078507492        8.4429803041        5.4578549633
  H        31.1230517999        9.8376576057        5.2100958218
  H        32.8974237703       10.0934846907        5.3095845467
  H        24.8854876498       10.5044512232        5.7951516096
  H        23.6852474370       11.0791804041        6.9812149671
  H        25.2463795347       11.9593423723        6.7934316371
  H        23.4085084543        9.8489089896        8.6666325147
  H        24.4640580990        8.4091667121        8.8353568148
  H        24.7356417353        9.8411545940        9.8749328693
    1088
 i =       19, E =     -3369.1909170699
  S         8.9908363188        3.3813240729        5.4882328973
  N        14.9937080365        6.2016232334        4.8206266522
  C         9.4025367658        4.8809803422        4.8380881968
  C         8.2992964166        5.7901666052        4.2345361798
  C        10.8171172137        5.2885101138        4.8341790326
  C        11.3990458472        6.1639770735        3.8648095700
  C        12.7663930411        6.4515729717        3.8413528223
  C        13.6524674913        5.9142428287        4.8302872173
  C        13.0779169576        5.0616930111        5.8320727148
  C        11.7197218377        4.7545439206        5.8088434415
  C         8.5140074577        7.2794091950        4.6096038296
  C         6.9010686711        5.3984052258        4.7625552031
  C         8.2700270792        5.6061487838        2.6901377599
  C        15.5528713741        7.0585219151        3.7781273989
  C        15.8770847852        5.6189853392        5.8268292348
  H        10.7857281701        6.5862421777        3.0618998127
  H        13.1529446409        7.0918637738        3.0388069838
  H        13.7013391986        4.6368892893        6.6304719501
  H        11.3139867022        4.0812783967        6.5767080290
  H         8.5261286712        7.4089270167        5.7106988202
  H         9.4518684086        7.7100182296        4.2153651532
  H         7.6713216740        7.8828143189        4.2177959120
  H         6.6433327439        4.3556214250        4.5011242433
  H         6.1461596828        6.0779787583        4.3165952240
  H         6.8532057016        5.4877636071        5.8659312467
  H         8.1115980857        4.5417157264        2.4275612072
  H         9.1969674116        5.9361324850        2.1816878907
  H         7.4222047245        6.1921054837        2.2778136998
  H        15.4332865284        6.6003339567        2.7737675689
  H        16.6352151799        7.1809647030        3.9551259473
  H        15.0749682577        8.0610630312        3.7640308858
  H        16.9132468338        5.9481033588        5.6398162047
  H        15.8544136834        4.5094503502        5.8031387765
  H        15.5905412956        5.9356060616        6.8524738736
  S        17.8887258548        4.4192106305        2.4592204076
  N        11.8839953893        1.6104835942        1.7774325300
  C        17.4772973104        2.9197594378        1.8083813881
  C        18.5807184185        2.0109232793        1.2048118173
  C        16.0627973141        2.5122411326        1.8035985263
  C        15.4815901059        1.6367524996        0.8338412886
  C        14.1140021999        1.3509248599        0.8079982066
  C        13.2265256546        1.8911814565        1.7937840332
  C        13.8010251080        2.7401241952        2.7989560947
  C        15.1595823509        3.0457443559        2.7779733726
  C        18.3661495416        0.5216287085        1.5797819851
  C        19.9789192269        2.4026648847        1.7327300777
  C        18.6099647580        2.1949382297       -0.3395608312
  C        11.3263399853        0.7442360258        0.7422024771
  C        11.0027488206        2.1837124811        2.7910706804
  H        16.0956538922        1.2132031010        0.0322384235
  H        13.7282575195        0.7093821782        0.0061533864
  H        13.1775187543        3.1637822047        3.5979420858
  H        15.5652831161        3.7174367664        3.5473345238
  H        18.3539840349        0.3920309941        2.6808722511
  H        17.4283083689        0.0910396288        1.1855289845
  H        19.2088434623       -0.0817019681        1.1879024280
  H        20.2367166221        3.4454160794        1.4712510233
  H        20.7337676635        1.7230625953        1.2866820866
  H        20.0268762541        2.3132687946        2.8360926421
  H        18.7683623537        3.2593574517       -0.6022346967
  H        17.6830553924        1.8649818586       -0.8480291421
  H        19.4577615616        1.6089811652       -0.7519559497
  H        11.4440577257        1.1949575668       -0.2656082458
  H        10.2444134196        0.6210366621        0.9211597105
  H        11.8063449838       -0.2574434508        0.7354185059
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  C        46.8589216816       10.2036651990        7.7927298583
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  C        38.2063423603        8.5452345566        6.8022030744
  C        37.8827526440        9.9847089806        8.8510689555
  H        42.9756615098        9.0142028943        6.0922338357
  H        40.6082570718        8.5103752231        6.0661475508
  H        40.0575152368       10.9647836110        9.6579474355
  H        42.4452883181       11.5184412355        9.6073366543
  H        45.2339831866        8.1930316141        8.7408722561
  H        44.3083081999        7.8920412807        7.2455291482
  H        46.0888433878        7.7192971876        7.2479029180
  H        47.1167186087       11.2464172072        7.5312514870
  H        47.6137713002        9.5240633693        7.3466803123
  H        46.9068799631       10.1142684269        8.8960921617
  H        45.6483617763       11.0603578920        5.4577658849
  H        44.5630581842        9.6659805129        5.2119703048
  H        46.3377649894        9.4099826718        5.3080446978
  H        38.3240617551        8.9959584581        5.7943927497
  H        37.1244191236        8.4220390619        6.9811626217
  H        38.6863467103        7.5435543935        6.7954162387
  H        36.8466034682        9.6546872910        8.6658112149
  H        37.9029850940       11.0943844999        8.8350395497
  H        38.1742045198        9.6618260850        9.8735310037
  S        49.3109137820       16.1210773272       11.5483031990
  N        55.3136466334       13.3001633534       10.8809241991
  C        49.7225741735       14.6214214814       10.8981334554
  C        48.6192888620       13.7122993382       10.2945577516
  C        51.1371532785       14.2138657452       10.8941800539
  C        51.7190648162       13.3383854697        9.9248241740
  C        53.0863803770       13.0507162678        9.9013617844
  C        53.9724912388       13.5879078900       10.8903854479
  C        53.3979425699       14.4406030465       11.8920509783
  C        52.0398342132       14.7478621682       11.8688102355
  C        48.8338549611       12.2230222996       10.6695668290
  C        47.2210833240       14.1041785514       10.8225504600
  C        48.5900532316       13.8963347558        8.7501624987
  C        55.8728945684       12.4437431878        9.8380702957
  C        56.1970852497       13.8830382799       11.8869573290
  H        51.1057047409       12.9161317588        9.1219168306
  H        53.4729087046       12.4104431515        9.0987927911
  H        54.0214072849       14.8654267217       12.6904659755
  H        51.6341127987       15.4212106453       12.6366191358
  H        48.8459781430       12.0934369416       11.7706532175
  H        49.7716690761       11.7923375156       10.2752814432
  H        47.9911061667       11.6197167197       10.2777491452
  H        46.9634055664       15.1469543691       10.5609938181
  H        46.4661311429       13.4246107382       10.3766660986
  H        47.1732230904       14.0149642484       11.9259359067
  H        48.4319219209       14.9608184295        8.4875899746
  H        49.5169043806       13.5660884338        8.2417176239
  H        47.7420700059       13.3106173792        8.3378427258
  H        55.7531540492       12.9022566020        8.8338717871
  H        56.9552706426       12.3214434526       10.0149264573
  H        55.3951707400       11.4411260311        9.8236775103
  H        57.2332483187       13.5539379128       11.6999552180
  H        56.1743696780       14.9925773031       11.8631168845
  H        55.9105968584       13.5665504742       12.9126534473
  S        31.3286742381        7.2824231793        8.5192801041
  N        25.3240151165       10.0913544208        7.8374895344
  C        30.9172747529        8.7818759235        7.8684224762
  C        32.0207229549        9.6906693310        7.2648400952
  C        29.5027756975        9.1894095819        7.8635923147
  C        28.9215856994       10.0649129082        6.8938522878
  C        27.5540157886       10.3507720698        6.8679835957
  C        26.6665048154        9.8105505009        7.8538072633
  C        27.2410165044        8.9615579366        8.8589197542
  C        28.5995108564        8.6558712929        8.8379385334
  C        31.8062635796       11.1799901951        7.6397624592
  C        33.4189099788        9.2988278835        7.7927227126
  C        32.0499424265        9.5066301271        5.7204714779
  C        24.7663189334       10.9574072706        6.8021045885
  C        24.4427486279        9.5181730062        8.8511530932
  H        29.5356800447       10.4884708537        6.0922563007
  H        27.1682909126       10.9922941089        6.0661261896
  H        26.6174754903        8.5378816726        9.6579177571
  H        29.0052065723        7.9841177879        9.6072526163
  H        31.7941376024       11.3096512843        8.7408459159
  H        30.8684424490       11.6106244996        7.2455039917
  H        32.6489918396       11.7832394074        7.2478316562
  H        33.6766475519        8.2560878911        7.5311067677
  H        34.1737917139        9.9784335550        7.3467461362
  H        33.4668779751        9.3880795264        8.8960949003
  H        32.2080467999        8.4421559169        5.4578256464
  H        31.1231279251        9.8368411274        5.2119915524
  H        32.8979030238       10.0923418675        5.3080768171
  H        24.8841558893       10.5065168209        5.7943844622
  H        23.6843694211       11.0805110774        6.9809503685
  H        25.2461901342       11.9591543966        6.7951642785
  H        23.4066054801        9.8482324974        8.6659247014
  H        24.4629552209        8.4084998434        8.8351176668
  H        24.7342207342        9.8410539936        9.8736111644
    1088
 i =       20, E =     -3369.1917175835
  S         8.9892258342        3.3814555203        5.4879851996
  N        14.9950842196        6.2011023092        4.8204814640
  C         9.4021403281        4.8807994652        4.8378562445
  C         8.2982417113        5.7900632328        4.2347803388
  C        10.8178835790        5.2882742435        4.8337653575
  C        11.3999072709        6.1634154140        3.8645487569
  C        12.7662528078        6.4518625858        3.8415239203
  C        13.6523809548        5.9145983425        4.8303847558
  C        13.0785611157        5.0624256773        5.8323986976
  C        11.7191987640        4.7544902578        5.8089588214
  C         8.5134764297        7.2797224405        4.6101986857
  C         6.8995330403        5.3992022571        4.7627099646
  C         8.2692735382        5.6057521526        2.6899707686
  C        15.5538021087        7.0589509490        3.7784156264
  C        15.8780729927        5.6184506782        5.8267767601
  H        10.7849728045        6.5847848762        3.0604052015
  H        13.1554388435        7.0928113309        3.0400339426
  H        13.7018609451        4.6379714124        6.6306511163
  H        11.3122499331        4.0811157370        6.5766370819
  H         8.5245670001        7.4079194749        5.7121450987
  H         9.4523363915        7.7077591511        4.2154846269
  H         7.6707183394        7.8832878834        4.2176440182
  H         6.6434871793        4.3562432203        4.4993766177
  H         6.1452475402        6.0797026583        4.3159826288
  H         6.8524487714        5.4893279641        5.8664156429
  H         8.1109525642        4.5404422544        2.4274807121
  H         9.1973906235        5.9358908806        2.1841902437
  H         7.4212887439        6.1912843174        2.2770751709
  H        15.4343768540        6.6014835161        2.7737117669
  H        16.6357375870        7.1821648335        3.9550754309
  H        15.0752130659        8.0612284118        3.7657035484
  H        16.9147394061        5.9473805699        5.6394676344
  H        15.8553855336        4.5089088091        5.8027625407
  H        15.5922536709        5.9352012029        6.8526525922
  S        17.8902912098        4.4190247577        2.4590800310
  N        11.8825707132        1.6111110102        1.7770155994
  C        17.4776897066        2.9199059953        1.8081795178
  C        18.5817769082        2.0110216558        1.2050723629
  C        16.0620260017        2.5124875726        1.8031323893
  C        15.4807372108        1.6373534152        0.8334776346
  C        14.1141388383        1.3508250122        0.8078837983
  C        13.2265257713        1.8910724412        1.7935618769
  C        13.8002692563        2.7395573138        2.7989989947
  C        15.1600540250        3.0458098650        2.7780152159
  C        18.3666906904        0.5213086565        1.5804006121
  C        19.9804568931        2.4018755135        1.7329012591
  C        18.6107215607        2.1953436868       -0.3397163106
  C        11.3253877051        0.7438886308        0.7422658088
  C        11.0017203779        2.1843106722        2.7907940838
  H        16.0965143576        1.2145006637        0.0308108235
  H        13.7258156727        0.7085849483        0.0071045280
  H        13.1768635835        3.1628060603        3.5978651409
  H        15.5669830203        3.7173863849        3.5473576865
  H        18.3555614304        0.3930329756        2.6823375583
  H        17.4278483461        0.0932855730        1.1856731671
  H        19.2094665004       -0.0821698665        1.1877654666
  H        20.2365570797        3.4448094968        1.4695143047
  H        20.7346726129        1.7213503409        1.2860798334
  H        20.0276438472        2.3117125272        2.8365952840
  H        18.7690114731        3.2606388116       -0.6022881274
  H        17.6826255482        1.8652316839       -0.8455099664
  H        19.4586846055        1.6098127198       -0.7526715254
  H        11.4429924466        1.1936222019       -0.2660140660
  H        10.2438589402        0.6199684067        0.9208221418
  H        11.8061657285       -0.2574765456        0.7371668580
  H         9.9650568639        1.8545267907        2.6051653804
  H        11.0218856340        3.2939942952        2.7747624786
  H        11.2925388007        1.8610115430        3.8133405047
  S        22.4293009886        8.3199494930        5.4880548731
  N        28.4350362208        5.4996727662        4.8207774471
  C        22.8421814963        6.8206051838        4.8378992525
  C        21.7382316370        5.9114044735        4.2348004629
  C        24.2579294523        6.4130995222        4.8337588236
  C        24.8398789134        5.5379601416        3.8645687674
  C        26.2062850568        5.2493947668        3.8415189115
  C        27.0923776829        5.7865540025        4.8305052154
  C        26.5186359543        6.6388554361        5.8323721042
  C        25.1592678401        6.9469220252        5.8089304932
  C        21.9533277263        4.4217138175        4.6101655805
  C        20.3395439858        6.3023882255        4.7627037214
  C        21.7093001901        6.0957360411        2.6899939420
  C        28.9938204286        4.6423107340        3.7783642262
  C        29.3180695036        6.0825753404        5.8269102606
  H        24.2249640762        5.1166061703        3.0604194876
  H        26.5953925691        4.6084880855        3.0400456068
  H        27.1419288841        7.0633406023        6.6306378180
  H        24.7523827965        7.6203583170        6.5765509547
  H        21.9644156194        4.2934489673        5.7121021085
  H        22.8921354474        3.9935982151        4.2154114246
  H        21.1105005024        3.8182530092        4.2175944324
  H        20.0835484525        7.3453301212        4.4992528535
  H        19.5852160980        5.6218849357        4.3160478481
  H        20.2924605466        6.2123949601        5.8664203813
  H        21.5512713738        7.1610884982        2.4275049796
  H        22.6373277913        5.7653340480        2.1842216566
  H        20.8611554218        5.5104345931        2.2770985071
  H        28.8742392775        5.1001109017        2.7738231004
  H        30.0757928629        4.5192305108        3.9548772061
  H        28.5154095310        3.6399542231        3.7653446116
  H        30.3547481136        5.7536579252        5.6396102340
  H        29.2953386419        7.1921153768        5.8027283274
  H        29.0323123922        5.7659599757        6.8528362341
  S         4.4502365860       -0.5183966352        2.4591386077
  N        -1.5574218790        2.2897124463        1.7770507879
  C         4.0376624151        0.9807213992        1.8082175404
  C         5.1417788444        1.8895657265        1.2050977763
  C         2.6220038525        1.3881570619        1.8031185438
  C         2.0407434300        2.2633035688        0.8334951511
  C         0.6741451486        2.5498848925        0.8078557105
  C        -0.2134832646        2.0096477559        1.7935927448
  C         0.3602505439        1.1611225891        2.7989525082
  C         1.7199834658        0.8548077258        2.7779853191
  C         4.9267987003        3.3793030642        1.5803817618
  C         6.5404444837        1.4986112470        1.7328942519
  C         5.1706959790        1.7052191276       -0.3396870168
  C        -2.1146302673        3.1567474170        0.7421689844
  C        -2.4382720597        1.7165632967        2.7908766870
  H         2.6565332602        2.6861597068        0.0308198440
  H         0.2858563701        3.1921071035        0.0070936774
  H        -0.2631876280        0.7378576322        3.5978386223
  H         2.1269063368        0.1831812572        3.5472887413
  H         4.9157121014        3.5076411360        2.6823105143
  H         3.9879788669        3.8073760497        1.1856545009
  H         5.7696084229        3.9827015898        1.1876935532
  H         6.7965013578        0.4556974703        1.4693806246
  H         7.2946886960        2.1791527126        1.2861415118
  H         6.5876382612        1.5886408417        2.8365993633
  H         5.3286961291        0.6398769428       -0.6022385835
  H         4.2426977000        2.0355902384       -0.8454886421
  H         6.0188248671        2.2905141761       -0.7526382040
  H        -1.9969134251        2.7068569744       -0.2660282228
  H        -3.1961855591        3.2805818946        0.9206177255
  H        -1.6339806899        4.1581802666        0.7369194665
  H        -3.4749338419        2.0463954126        2.6052782473
  H        -2.4181439869        0.6068834757        2.7748380303
  H        -2.1474281277        2.0398671571        3.8134129792
  S        35.8692260623        3.3814575766        5.4879852705
  N        41.8750950144        6.2010952071        4.8204783579
  C        36.2821400527        4.8807994322        4.8378561709
  C        35.1782432730        5.7900634004        4.2347800693
  C        37.6978823239        5.2882733960        4.8337660031
  C        38.2799302697        6.1634187413        3.8645507405
  C        39.6462401423        6.4518562596        3.8415246868
  C        40.5323952430        5.9145964619        4.8303831166
  C        39.9585493380        5.0624199945        5.8323976193
  C        38.5992189244        4.7544958026        5.8089576204
  C        35.3934762320        7.2797227411        4.6101980642
  C        33.7795356490        5.3992022054        4.7627102328
  C        35.1492747429        5.6057523701        2.6899705847
  C        42.4338084246        7.0589487313        3.7784161413
  C        42.7580802353        5.6184491628        5.8267757350
  H        37.6649753125        6.5847886424        3.0604007536
  H        40.0354461321        7.0928138354        3.0400294845
  H        40.5818668390        4.6379685772        6.6306545741
  H        38.1922512615        4.0811141476        6.5766404508
  H        35.4045655191        7.4079194969        5.7121452015
  H        36.3323362342        7.7077609026        4.2154843825
  H        34.5507167201        7.8832875299        4.2176431799
  H        33.5234881844        4.3562431645        4.4993759558
  H        33.0252501963        6.0797046485        4.3159835184
  H        33.7324518849        5.4893272003        5.8664168097
  H        34.9909512477        4.5404420654        2.4274806137
  H        36.0773930650        5.9358893395        2.1841903624
  H        34.3012905485        6.1912863580        2.2770740000
  H        42.3143823417        6.6014846515        2.7737091914
  H        43.5157452506        7.1821663799        3.9550734738
  H        41.9552157226        8.0612264423        3.7657066902
  H        43.7947489784        5.9473781684        5.6394679538
  H        42.7353930193        4.5089057960        5.8027666610
  H        42.4722599257        5.9352026447        6.8526520746
  S        44.7702904781        4.4190256425        2.4590804717
  N        38.7625820034        1.6111077026        1.7770181960
  C        44.3576947446        2.9199083034        1.8081802427
  C        45.4617779399        2.0110228598        1.2050732033
  C        42.9420395997        2.5124922911        1.8031350034
  C        42.3607007221        1.6373449741        0.8334799118
  C        40.9941855026        1.3508345933        0.8078864186
  C        40.1065128883        1.8910657087        1.7935613734
  C        40.6803127421        2.7395655922        2.7989991799
  C        42.0400170353        3.0457985338        2.7780125443
  C        45.2466911673        0.5213097566        1.5804006727
  C        46.8604595918        2.4018758165        1.7329004136
  C        45.4907227263        2.1953436166       -0.3397157204
  C        38.2053931673        0.7438890777        0.7422679319
  C        37.8817286602        2.1843084483        2.7907924500
  H        42.9765271171        1.2144976402        0.0308007109
  H        40.6058133877        0.7085754228        0.0070960324
  H        40.0568602371        3.1628071584        3.5978699582
  H        42.4469903444        3.7173939836        3.5473632712
  H        45.2355605795        0.3930335914        2.6823386682
  H        44.3078477815        0.0932869944        1.1856732929
  H        46.0894670053       -0.0821710175        1.1877658236
  H        47.1165590541        3.4448113667        1.4695146606
  H        47.6146768601        1.7213506742        1.2860776039
  H        46.9076475697        2.3117118771        2.8365958515
  H        45.6490110690        3.2606401643       -0.6022876530
  H        44.5626281377        1.8652299921       -0.8455107980
  H        46.3386888392        1.6098139071       -0.7526710146
  H        38.3229969966        1.1936232692       -0.2660135200
  H        37.1238628633        0.6199705295        0.9208254418
  H        38.6861680729       -0.2574794746        0.7371642235
  H        36.8450634860        1.8545234853        2.6051640094
  H        37.9018919108        3.2939931017        2.7747595762
  H        38.1725444278        1.8610128085        3.8133417076
  S        49.3093025605        8.3199501560        5.4880542701
  N        55.3150272847        5.4996686918        4.8207811253
  C        49.7221817145        6.8206070830        4.8378984899
  C        48.6182343099        5.9114054098        4.2347998533
  C        51.1379181020        6.4131050904        4.8337611254
  C        51.7199240471        5.5379517153        3.8645709130
  C        53.0862403659        5.2494068411        3.8415221318
  C        53.9724008566        5.7865464981        4.8305034217
  C        53.3985940546        6.6388651364        5.8323708389
  C        52.0393125634        6.9469093265        5.8089280085
  C        48.8333319861        4.4217147229        4.6101646572
  C        47.2195474266        6.3023878476        4.7627040977
  C        48.5893016069        6.0957358256        2.6899934995
  C        55.8738214179        4.6423096182        3.7783654665
  C        56.1980669371        6.0825731431        5.8269107607
  H        51.1049567491        5.1166038586        3.0604089427
  H        53.4753981899        4.6084790967        3.0400367633
  H        54.0219353972        7.0633416874        6.6306418532
  H        51.6323790721        7.6203644086        6.5765570888
  H        48.8444199886        4.2934501316        5.7121022572
  H        49.7721405015        3.9935992453        4.2154111656
  H        47.9905044882        3.8182517621        4.2175941408
  H        46.9635501034        7.3453306923        4.4992535281
  H        46.4652177685        5.6218833002        4.3160498695
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  C        18.5817768931        9.8120218326        7.2650724964
  C        16.0620269406       10.3134891904        7.8631337627
  C        15.4807328739        9.4383518284        6.8934765508
  C        14.1141430476        9.1518273899        6.8678855008
  C        13.2265241437        9.6920708077        7.8535598617
  C        13.8002728936       10.5405591820        8.8590003689
  C        15.1600503416       10.8468078215        8.8380136651
  C        18.3666905852        8.3223087081        7.6404005464
  C        19.9804568781       10.2028755514        7.7929012434
  C        18.6107214296        9.9963438096        5.7202836218
  C        11.3253878884        8.5448886344        6.8022657142
  C        11.0017203147        9.9853105392        8.8507937855
  H        16.0965148110        9.0155005512        6.0908101817
  H        13.7258148470        8.5095838454        6.0671031807
  H        13.1768633992       10.9638058421        9.6578652196
  H        15.5669835918       11.5183870367        9.6073585409
  H        18.3555613493        8.1940330589        8.7423374578
  H        17.4278482950        7.8942857313        7.2456730476
  H        19.2094664607        7.7188302431        7.2477653613
  H        20.2365571035       11.2458095939        7.5295142526
  H        20.7346725758        9.5223502882        7.3460798548
  H        20.0276437593       10.1127126753        8.8965953558
  H        18.7690114299       11.0616388677        5.4577118695
  H        17.6826254744        9.6662317850        5.2144900817
  H        19.4586845723        9.4108127719        5.3073284813
  H        11.4429923679        8.9946220995        5.7939858984
  H        10.2438586715        8.4209684670        6.9808222228
  H        11.8061657217        7.5435234088        6.7971669097
  H         9.9650568725        9.6555268509        8.6651652317
  H        11.0218856463       11.0949943078        8.8347625562
  H        11.2925387147        9.6620114611        9.8733404194
  S        22.4293006438       16.1209492309       11.5480550611
  N        28.4350362293       13.3006727205       10.8807772681
  C        22.8421813781       14.6216052309       10.8978992704
  C        21.7382316135       13.7124044322       10.2948002834
  C        24.2579299834       14.2140990545       10.8937580727
  C        24.8398770061       13.3389610255        9.9245689168
  C        26.2062868850       13.0503941413        9.9015184326
  C        27.0923768165       13.5875544646       10.8905055791
  C        26.5186380056       14.4398548044       11.8923718674
  C        25.1592656189       14.7479230441       11.8689309452
  C        21.9533277334       12.2227138463       10.6701654570
  C        20.3395439513       14.1033881651       10.8227037239
  C        21.7093000922       13.8967360215        8.7499939074
  C        28.9938204506       12.4433106403        9.8383642077
  C        29.3180695063       13.8835753442       11.8869101700
  H        24.2249641818       12.9176063784        9.1204195600
  H        26.5953922468       12.4094884823        9.1000459400
  H        27.1419285227       14.8643405744       12.6906376735
  H        24.7523830672       15.4213580157       12.6365505784
  H        21.9644156702       12.0944489426       11.7721020030
  H        22.8921355688       11.7945982500       10.2754113085
  H        21.1105006120       11.6192529743       10.2775943223
  H        20.0835483743       15.1463299870       10.5592528236
  H        19.5852160783       13.4228848022       10.3760479157
  H        20.2924605838       14.0133950055       11.9264203388
  H        21.5512713920       14.9620885014        8.4875049045
  H        22.6373277662       13.5663339868        8.2442215994
  H        20.8611554020       13.3114346175        8.3370985202
  H        28.8742391759       12.9011108105        8.8338230920
  H        30.0757927282       12.3202304763       10.0148771632
  H        28.5154094452       11.4409542262        9.8253447111
  H        30.3547480568       13.5546579867       11.6996101104
  H        29.2953385792       14.9931154402       11.8627282985
  H        29.0323123830       13.5669599279       12.9128361709
  S         4.4502366770        7.2826030719        8.5191380204
  N        -1.5574214274       10.0907129143        7.8370500424
  C         4.0376622986        8.7817214458        7.8682174319
  C         5.1417788392        9.6905657814        7.2650978099
  C         2.6220033929        9.1891577363        7.8631174565
  C         2.0407460827       10.0643023870        6.8934956053
  C         0.6741426728       10.3508865852        6.8678538392
  C        -0.2134829513        9.8106464783        7.8535943434
  C         0.3602492606        8.9621236073        8.8589514463
  C         1.7199850152        8.6558066155        8.8379860097
  C         4.9267987154       11.1803030560        7.6403817861
  C         6.5404445299        9.2996112856        7.7928942272
  C         5.1706959408        9.5062191376        5.7203130626
  C        -2.1146305729       10.9577473578        6.8021691054
  C        -2.4382721316        9.5175631379        8.8508768545
  H         2.6565329165       10.4871594182        6.0908199624
  H         0.2858570357       10.9931062597        6.0670946104
  H        -0.2631874531        8.5388575541        9.6578387892
  H         2.1269060650        7.9841816297        9.6072883608
  H         4.9157121424       11.3086411473        8.7423104676
  H         3.9879789013       11.6083760153        7.2456545103
  H         5.7696084233       11.7837015729        7.2476935319
  H         6.7965014451        8.2566974849        7.5293805435
  H         7.2946887004        9.9801527679        7.3461415097
  H         6.5876382974        9.3896407837        8.8965993214
  H         5.3286961023        8.4408769562        5.4577614618
  H         4.2426976470        9.8365902216        5.2145113983
  H         6.0188248104       10.0915141221        5.3073617174
  H        -1.9969134750       10.5078570248        5.7939716939
  H        -3.1961854643       11.0815819258        6.9806176020
  H        -1.6339807067       11.9591803528        6.7969194796
  H        -3.4749338800        9.8473954280        8.6652780947
  H        -2.4181439710        8.4078835532        8.8348380362
  H        -2.1474281497        9.8408672791        9.8734128862
  S        35.8692256985       11.1824577921       11.5479858710
  N        41.8750958449       14.0020946807       10.8804786306
  C        36.2821401864       12.6817996382       10.8978562069
  C        35.1782432377       13.5910633940       10.2947800894
  C        37.6978827261       13.0892727186       10.8937665661
  C        38.2799289179       13.9644188711        9.9245496894
  C        39.6462416951       14.2528555343        9.9015257340
  C        40.5323937242       13.7155971410       10.8903815429
  C        39.9585518355       12.8634196656       11.8923988312
  C        38.5992166032       12.5554956284       11.8689569502
  C        35.3934762849       15.0807227390       10.6701979537
  C        33.7795356409       13.2002022745       10.8227101682
  C        35.1492748316       13.4067523049        8.7499706243
  C        42.4338081994       14.8599488295        9.8384158675
  C        42.7580802565       13.4194491796       11.8867755580
  H        37.6649756488       14.3857882501        9.1204010987
  H        40.0354461405       14.8938139143        9.1000291809
  H        40.5818662128       12.4389688878       12.6906539959
  H        38.1922513698       11.8821144334       12.6366403693
  H        35.4045655476       15.2089194989       11.7721450768
  H        36.3323363062       15.5087608583       10.2754843044
  H        34.5507167543       15.6842875032       10.2776430247
  H        33.5234881364       12.1572432428       10.5593759188
  H        33.0252501585       13.8807046866       10.3759834712
  H        33.7324518717       13.2903271915       11.9264167416
  H        34.9909512846       12.3414420243        8.4874805922
  H        36.0773932123       13.7368892476        8.2441904174
  H        34.3012906655       13.9922862614        8.3370739341
  H        42.3143824148       14.4024847438        8.8337091154
  H        43.5157453966       14.9831663572       10.0150734325
  H        41.9552157467       15.8622263960        9.8257067553
  H        43.7947489580       13.7483780582       11.6994679100
  H        42.7353929678       12.3099056665       11.8627667283
  H        42.4722598513       13.7362027731       12.9126519612
  S        44.7702903161       12.2200260334        8.5190800513
  N        38.7625824447        9.4121075648        7.8370177066
  C        44.3576946298       10.7209084094        7.8681801378
  C        45.4617778894        9.8120229787        7.2650731599
  C        42.9420391793       10.3134919393        7.8631343214
  C        42.3607024296        9.4383457051        6.8934800494
  C        40.9941838607        9.1518335564        6.8678852061
  C        40.1065128788        9.6920664429        7.8535622858
  C        40.6803118997       10.5405650209        8.8589986057
  C        42.0400180254       10.8467992186        8.8380129604
  C        45.2466910992        8.3223098669        7.6404006035
  C        46.8604595887       10.2028758617        7.7929004227
  C        45.4907226800        9.9963436807        5.7202842571
  C        38.2053929090        8.5448891440        6.8022680266
  C        37.8817285443        9.9853085744        8.8507925175
  H        42.9765268342        9.0154978387        6.0908008095
  H        40.6058137791        8.5095760534        6.0670966213
  H        40.0568603068       10.9638071284        9.6578700602
  H        42.4469901753       11.5183937566        9.6073630253
  H        45.2355605345        8.1940336207        8.7423385817
  H        44.3078477223        7.8942871318        7.2456731348
  H        46.0894669166        7.7188290610        7.2477657584
  H        47.1165591129       11.2458114081        7.5295146082
  H        47.6146768072        9.5223506553        7.3460776982
  H        46.9076475223       10.1127120003        8.8965958705
  H        45.6490110077       11.0616402188        5.4577123176
  H        44.5626280425        9.6662300478        5.2144892327
  H        46.3386887638        9.4108139616        5.3073289871
  H        38.3229969380        8.9946232239        5.7939864183
  H        37.1238628689        8.4209705520        6.9808253833
  H        38.6861680636        7.5435205153        6.7971643229
  H        36.8450634714        9.6555235274        8.6651639025
  H        37.9018918883       11.0949931015        8.8347596422
  H        38.1725443739        9.6620126986        9.8733416005
  S        49.3093023699       16.1209498102       11.5480543506
  N        55.3150258543       13.3006688346       10.8807810373
  C        49.7221810939       14.6216074133       10.8978985881
  C        48.6182342625       13.7124054639       10.2947998453
  C        51.1379167733       14.2141055017       10.8937610487
  C        51.7199294985       13.3389509183        9.9245712417
  C        53.0862346323       13.0504082737        9.9015220840
  C        53.9724042617       13.5875460656       10.8905037224
  C        53.3985879970       14.4398661515       11.8923701218
  C        52.0393182637       14.7479077708       11.8689277363
  C        48.8333319840       12.2227146908       10.6701645300
  C        47.2195473103       14.1033878251       10.8227040797
  C        48.5893015571       13.8967358222        8.7499933503
  C        55.8738215993       12.4433097183        9.8383657462
  C        56.1980668982       13.8835730910       11.8869105739
  H        51.1049558139       12.9176034963        9.1204076374
  H        53.4753989032       12.4094782621        9.1000358180
  H        54.0219362018       14.8643420216       12.6906427384
  H        51.6323784724       15.4213651013       12.6365578072
  H        48.8444199680       12.0944501796       11.7721021701
  H        49.7721405466       11.7945992901       10.2754110735
  H        47.9905045195       11.6192517278       10.2775940405
  H        46.9635499395       15.1463306806       10.5592535093
  H        46.4652176970       13.4228831017       10.3760499210
  H        47.1724661774       14.0133954977       11.9264224130
  H        48.4312734651       14.9620897555        8.4875045045
  H        49.5173276317       13.5663326634        8.2442196684
  H        47.7411538336       13.3114353445        8.3370982574
  H        55.7542415532       12.9011110419        8.8338250942
  H        56.9557934864       12.3202306143       10.0148801210
  H        55.3954125354       11.4409518434        9.8253422545
  H        57.2347450117       13.5546551983       11.6996107409
  H        56.1753374313       14.9931124316       11.8627261489
  H        55.9123115788       13.5669610845       12.9128373845
  S        31.3302380515        7.2826033831        8.5191395381
  N        25.3225817030       10.0907077565        7.8370499481
  C        30.9176636130        8.7817235833        7.8682180238
  C        32.0217810210        9.6905657669        7.2650983879
  C        29.5020077841        9.1891570876        7.8631186659
  C        28.9207387631       10.0643060056        6.8934951188
  C        27.5541487123       10.3508825445        6.8678570628
  C        26.6665077452        9.8106480969        7.8535930293
  C        27.2402565651        8.9621218381        8.8589521549
  C        28.5999783395        8.6558089724        8.8379861697
  C        31.8068029574       11.1803031453        7.6403819803
  C        33.4204472816        9.2996110094        7.7928931952
  C        32.0506968241        9.5062195355        5.7203142209
  C        24.7653697093       10.9577462946        6.8021683774
  C        24.4417249764        9.5175617398        8.8508764512
  H        29.5365339403       10.4871611399        6.0908198588
  H        27.1658548626       10.9931057663        6.0670939169
  H        26.6168138141        8.5388574450        9.6578388020
  H        29.0069070989        7.9841813281        9.6072883838
  H        31.7957166672       11.3086420184        8.7423113281
  H        30.8679833355       11.6083773966        7.2456544195
  H        32.6496140028       11.7837011141        7.2476934034
  H        33.6765034228        8.2566963429        7.5293796419
  H        34.1746912856        9.9801522810        7.3461385953
  H        33.4676439473        9.3896410681        8.8965989350
  H        32.2086986997        8.4408767721        5.4577620255
  H        31.1226975379        9.8365891176        5.2145126367
  H        32.8988252545       10.0915156267        5.3073615041
  H        24.8830881611       10.5078576482        5.7939715941
  H        23.6838159735       11.0815822016        6.9806152454
  H        25.2460208475       11.9591778508        6.7969213618
  H        23.4050644375        9.8473925315        8.6652778179
  H        24.4618546071        8.4078830011        8.8348398666
  H        24.7325693983        9.8408672423        9.8734112574
    1088
 i =       21, E =     -3369.1922068509
  S         8.9875373109        3.3816815089        5.4877307536
  N        14.9961911532        6.2005258513        4.8204007576
  C         9.4016124025        4.8808053366        4.8375441098
  C         8.2970560351        5.7903357094        4.2350322216
  C        10.8182562737        5.2877256957        4.8335034229
  C        11.4004468462        6.1630090270        3.8638302879
  C        12.7667160298        6.4522801031        3.8416557227
  C        13.6527775672        5.9149749525        4.8304642550
  C        13.0785728727        5.0630331239        5.8325338176
  C        11.7191668366        4.7544769269        5.8091618928
  C         8.5129120917        7.2800329383        4.6110525182
  C         6.8979657496        5.4000010214        4.7629534167
  C         8.2684122755        5.6050668873        2.6899004057
  C        15.5546130461        7.0595377181        3.7787833785
  C        15.8793048004        5.6178132741        5.8267802175
  H        10.7845897587        6.5830110226        3.0593045821
  H        13.1579677647        7.0936703220        3.0414049538
  H        13.7022860674        4.6393441949        6.6307162134
  H        11.3101794316        4.0813101575        6.5763028175
  H         8.5227901369        7.4065046637        5.7136117998
  H         9.4527780247        7.7054293726        4.2156639943
  H         7.6703934216        7.8835337796        4.2172428771
  H         6.6433459256        4.3570082464        4.4974210844
  H         6.1447583402        6.0814477085        4.3152627620
  H         6.8514629754        5.4910731805        5.8669559858
  H         8.1102350456        4.5391252951        2.4276246633
  H         9.1978506109        5.9357012108        2.1868046768
  H         7.4203453712        6.1904277085        2.2763869646
  H        15.4356523405        6.6027773943        2.7735472586
  H        16.6364574907        7.1834186436        3.9552612122
  H        15.0754456752        8.0616780545        3.7676739300
  H        16.9161537280        5.9463042038        5.6389038531
  H        15.8567429804        4.5082551402        5.8023619033
  H        15.5943362391        5.9346900664        6.8529833270
  S        17.8919327827        4.4187314849        2.4589619604
  N        11.8814211134        1.6117617873        1.7766639390
  C        17.4782128019        2.9198653827        1.8079059061
  C        18.5829639540        2.0107447526        1.2053445434
  C        16.0616433090        2.5130347193        1.8027936452
  C        15.4801993603        1.6378208385        0.8326474747
  C        14.1136765741        1.3506341111        0.8076747926
  C        13.2260321191        1.8909557942        1.7932860582
  C        13.8001597368        2.7391515350        2.7987977055
  C        15.1599810866        3.0458372615        2.7781171617
  C        18.3672690706        0.5209895606        1.5812789982
  C        19.9820246603        2.4010904945        1.7331647449
  C        18.6115830024        2.1960366563       -0.3397712175
  C        11.3245629738        0.7433620224        0.7423859201
  C        11.0004368549        2.1849818560        2.7905455521
  H        16.0970220939        1.2160934584        0.0297802692
  H        13.7233357290        0.7079294418        0.0081324187
  H        13.1762678142        3.1615860736        3.5976131922
  H        15.5690053585        3.7169439166        3.5471316087
  H        18.3573580027        0.3944394542        2.6838295731
  H        17.4274179433        0.0955962006        1.1858858932
  H        19.2098137173       -0.0824123916        1.1873840557
  H        20.2366902952        3.4440619092        1.4675735023
  H        20.7351580743        1.7196193635        1.2853728148
  H        20.0286430161        2.3099780669        2.8371563410
  H        18.7697349718        3.2619669098       -0.6021106087
  H        17.6821581658        1.8654314018       -0.8428776542
  H        19.4596380233        1.6106823371       -0.7533332261
  H        11.4417949839        1.1921511830       -0.2665361479
  H        10.2431020307        0.6188653613        0.9206671693
  H        11.8059770207       -0.2578155709        0.7391871465
  H         9.9635791622        1.8557354119        2.6042516790
  H        11.0204338443        3.2946981701        2.7744330119
  H        11.2904544065        1.8612800985        3.8133012577
  S        22.4276118740        8.3197309154        5.4878012972
  N        28.4361541357        5.5002260367        4.8206897545
  C        22.8416601188        6.8206040108        4.8375822967
  C        21.7370465855        5.9111364266        4.2350488185
  C        24.2583210362        6.4136235634        4.8334642840
  C        24.8403237612        5.5384036607        3.8638726113
  C        26.2068383842        5.2489211346        3.8416185119
  C        27.0927254463        5.7862065048        4.8306405480
  C        26.5187380409        6.6381984942        5.8324758178
  C        25.1591684271        6.9469658014        5.8091619006
  C        21.9527678179        4.4214106732        4.6110231387
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  H        46.3396410895        9.4116845671        5.3066681285
  H        38.3217994966        8.9931516172        5.7934644100
  H        37.1231071744        8.4198672623        6.9806697690
  H        38.6859794605        7.5431811716        6.7991842357
  H        36.8435870128        9.6567325213        8.6642508064
  H        37.9004402839       11.0956970152        8.8344302382
  H        38.1704601693        9.6622815142        9.8733025166
  S        49.3076145765       16.1207242573       11.5477964040
  N        55.3161185894       13.3012252772       10.8806919056
  C        49.7216530818       14.6216148640       10.8975845652
  C        48.6170489546       13.7121373935       10.2950503677
  C        51.1382692945       14.2146409540       10.8934685042
  C        51.7205149213       13.3393690042        9.9238781731
  C        53.0866319902       13.0499646883        9.9016224500
  C        53.9728481882       13.5871791476       10.8906404447
  C        53.3985008991       14.4392488863       11.8924683629
  C        52.0393899110       14.7479010971       11.8691478092
  C        48.8327718349       12.2224093963       10.6710217589
  C        47.2179775771       14.1025913619       10.8229478354
  C        48.5884398749       13.8974238314        8.7499188700
  C        55.8746357434       12.4427190989        9.8387457018
  C        56.1992948796       13.8842101442       11.8869209812
  H        51.1045734986       12.9193890034        9.1192840020
  H        53.4779264890       12.4086003389        9.1014268094
  H        54.0223869960       14.8629751644       12.6907236818
  H        51.6303040744       15.4211681418       12.6362385952
  H        48.8426467476       12.0958723116       11.7735711007
  H        49.7725868256       11.7969331386       10.2756011594
  H        47.9901855822       11.6190165087       10.2771907572
  H        46.9633987179       15.1455631035       10.5573060640
  H        46.4647310262       13.4211369481       10.3753284458
  H        47.1714802630       14.0116452422       11.9269609358
  H        48.4305527112       14.9634041350        8.4876428361
  H        49.5177869258       13.5665260866        8.2468332528
  H        47.7402140890       13.3122901112        8.3364055939
  H        55.7555136542       12.8998219578        8.8336700861
  H        56.9565098370       12.3189617631       10.0150712289
  H        55.3956407150       11.4404923172        9.8273043590
  H        57.2361595273       13.5557253266       11.6990514210
  H        56.1766912528       14.9937599549       11.8623094161
  H        55.9143967688       13.5674801165       12.9131750132
  S        31.3318773408        7.2828931183        8.5190196211
  N        25.3214449707       10.0900366096        7.8366619689
  C        30.9181851557        8.7817520468        7.8679423601
  C        32.0229678813        9.6908353431        7.2653685527
  C        29.5016427296        9.1886209771        7.8627485373
  C        28.9201766432       10.0638209256        6.8926897285
  C        27.5537312997       10.3510950786        6.8676080474
  C        26.6659676619        9.8107302789        7.8533615755
  C        27.2402198227        8.9625305913        8.8587122621
  C        28.5998262108        8.6557902041        8.8381088856
  C        31.8073817306       11.1806152165        7.6412613502
  C        33.4220169538        9.3003933219        7.7931570924
  C        32.0515582789        9.5055230511        5.7202557110
  C        24.7645397224       10.9582615261        6.8022926959
  C        24.4404430678        9.5168748756        8.8506279965
  H        29.5370404247       10.4855597181        6.0897738117
  H        27.1633796565       10.9937739308        6.0681446888
  H        26.6161961492        8.5400686410        9.6575997711
  H        29.0089357067        7.9846339568        9.6070803340
  H        31.7975151657       11.3072268043        8.7438031033
  H        30.8675537684       11.6060639887        7.2458742223
  H        32.6499578239       11.7839360732        7.2473116075
  H        33.6766526955        8.2574464692        7.5274495908
  H        34.1751685954        9.9818874736        7.3454278913
  H        33.4686413820        9.3913813396        8.8971582873
  H        32.2094254616        8.4395511997        5.4579277911
  H        31.1222296398        9.8363861979        5.2171465397
  H        32.8997746858       10.0906503252        5.3067011714
  H        24.8818881774       10.5093346346        5.7934380993
  H        23.6830633106       11.0826873300        6.9804631285
  H        25.2458457198       11.9595050912        6.7989540047
  H        23.4035866504        9.8461792669        8.6643632551
  H        24.4603929184        8.4071682431        8.8345147340
  H        24.7304964482        9.8405977785        9.8733593777
    1088
 i =       22, E =     -3369.1922919487
  S         8.9855151955        3.3824664014        5.4873490130
  N        14.9970610890        6.1997019706        4.8204057356
  C         9.3999729146        4.8813332834        4.8372156013
  C         8.2950420713        5.7914568014        4.2353475482
  C        10.8181447380        5.2878915529        4.8315122194
  C        11.4019210555        6.1608526472        3.8647331860
  C        12.7676976718        6.4530312069        3.8415004881
  C        13.6547554379        5.9145152312        4.8317650798
  C        13.0785970852        5.0640645069        5.8318405495
  C        11.7185775165        4.7544588941        5.8090896145
  C         8.5121541482        7.2799145764        4.6121617345
  C         6.8962790389        5.4009288709        4.7633411069
  C         8.2672131566        5.6040503887        2.6904453908
  C        15.5558172302        7.0609334897        3.7798887838
  C        15.8814070890        5.6163183906        5.8268112934
  H        10.7857303311        6.5801224442        3.0577045875
  H        13.1606820300        7.0946549084        3.0436012092
  H        13.7018656036        4.6420237710        6.6308348365
  H        11.3075920335        4.0829857020        6.5749270729
  H         8.5198462997        7.4036437638        5.7151049131
  H         9.4530273302        7.7027582941        4.2171008516
  H         7.6714140966        7.8834120167        4.2161762361
  H         6.6406836502        4.3588588780        4.4951984802
  H         6.1453761993        6.0834636725        4.3142301886
  H         6.8484870940        5.4933508582        5.8671687471
  H         8.1093810382        4.5375460630        2.4290167881
  H         9.1978837515        5.9352134745        2.1897973102
  H         7.4196219160        6.1889912124        2.2755646024
  H        15.4379371440        6.6054023907        2.7731807313
  H        16.6375710373        7.1850820899        3.9567046908
  H        15.0757069086        8.0633455506        3.7711973953
  H        16.9178754943        5.9437346966        5.6371026195
  H        15.8599566798        4.5069165782        5.8018303602
  H        15.5985114587        5.9335493953        6.8534717935
  S        17.8938861546        4.4178201296        2.4588912754
  N        11.8804672037        1.6126443603        1.7762319205
  C        17.4797969825        2.9192380018        1.8076416607
  C        18.5849751239        2.0096236423        1.2057012000
  C        16.0616236704        2.5129823650        1.8008500660
  C        15.4789531972        1.6400198343        0.8331259283
  C        14.1123826109        1.3503700550        0.8070401767
  C        13.2240899608        1.8916755068        1.7937064740
  C        13.7995608698        2.7385544463        2.7976694400
  C        15.1607658650        3.0459128550        2.7776786772
  C        18.3680550684        0.5210939563        1.5824388089
  C        19.9837119724        2.4001867834        1.7335866965
  C        18.6127792241        2.1970619359       -0.3391873870
  C        11.3233921263        0.7419873266        0.7430116704
  C        10.9982130798        2.1864311162        2.7901371954
  H        16.0960474903        1.2187265066        0.0283634872
  H        13.7206890894        0.7074103342        0.0095836891
  H        13.1764189586        3.1592279925        3.5969431900
  H        15.5714277126        3.7147887625        3.5459053188
  H        18.3603443424        0.3972797425        2.6853675056
  H        17.4272058749        0.0982214971        1.1874039570
  H        19.2088324431       -0.0822974195        1.1863613782
  H        20.2393310679        3.4422453011        1.4653858913
  H        20.7345429905        1.7176425453        1.2843725554
  H        20.0316450717        2.3077273116        2.8374014141
  H        18.7706005313        3.2635663367       -0.6006484268
  H        17.6821213585        1.8659437988       -0.8398537841
  H        19.4603771682        1.6121487489       -0.7541069364
  H        11.4398147880        1.1892875068       -0.2674109725
  H        10.2419231511        0.6174654292        0.9214271424
  H        11.8056734269       -0.2594484753        0.7426435887
  H         9.9616929539        1.8585330437        2.6017637402
  H        11.0172212574        3.2960126110        2.7738690347
  H        11.2860707594        1.8619822100        3.8132588622
  S        22.4256147515        8.3189082223        5.4873944454
  N        28.4368434400        5.5011956371        4.8208835143
  C        22.8399969571        6.8200934618        4.8372181183
  C        21.7350275302        5.9100431640        4.2353849214
  C        24.2579523921        6.4137843727        4.8317931911
  C        24.8429394213        5.5401584544        3.8645285051
  C        26.2066884394        5.2486928653        3.8419394774
  C        27.0952695265        5.7861455694        4.8314236480
  C        26.5177271435        6.6376412260        5.8321600807
  C        25.1594568654        6.9465296441        5.8087959548
  C        21.9520186568        4.4215363526        4.6121331609
  C        20.3362874168        6.3006589337        4.7633304690
  C        21.7072483059        6.0974424255        2.6904531062
  C        28.9958048103        4.6402951808        3.7798270854
  C        29.3214367443        6.0846286901        5.8268684491
  H        24.2256411225        5.1212960323        3.0576283614
  H        26.6007903731        4.6063725521        3.0434070963
  H        27.1420110195        7.0592671694        6.6308127775
  H        24.7476287774        7.6186197273        6.5750342806
  H        21.9596979573        4.2977502711        5.7150721598
  H        22.8928345338        3.9986168588        4.2170543238
  H        21.1112134370        3.8181520126        4.2161237042
  H        20.0807213123        7.3427104325        4.4950945424
  H        19.5853529049        5.6181214091        4.3142927331
  H        20.2884963874        6.2083543292        5.8671700473
  H        21.5496879055        7.1639823481        2.4290249829
  H        22.6378149203        5.7660251346        2.1898258009
  H        20.8594987573        5.5127193331        2.2755800819
  H        28.8777963863        5.0961978024        2.7733125456
  H        30.0776387647        4.5162659166        3.9565299581
  H        28.5158954109        3.6378141225        3.7708146706
  H        30.3578695764        5.7572964917        5.6372697469
  H        29.2999020685        7.1941299911        5.8017554841
  H        29.0385672414        5.7676311344        6.8537075762
  S         4.4538181852       -0.5172204370        2.4589578875
  N        -1.5594536758        2.2879484471        1.7763976621
  C         4.0397388770        0.9814089087        1.8076344286
  C         5.1449903148        1.8909263597        1.2057245254
  C         2.6215722056        1.3874258839        1.8011167207
  C         2.0388179187        2.2608284322        0.8328844636
  C         0.6724561182        2.5500730779        0.8073822134
  C        -0.2159504713        2.0093603079        1.7932341490
  C         0.3592921026        1.1618903518        2.7980315466
  C         1.7209893860        0.8547841145        2.7774581471
  C         4.9281580641        3.3794959878        1.5824230312
  C         6.5437030540        1.5003046896        1.7335774650
  C         5.1727512619        1.7034968031       -0.3391667083
  C        -2.1166007587        3.1586636576        0.7428515970
  C        -2.4418234141        1.7144569126        2.7901463661
  H         2.6560353532        2.6818691511        0.0284087696
  H         0.2806830409        3.1934294540        0.0094891704
  H        -0.2635374212        0.7415109394        3.5967532732
  H         2.1313423035        0.1858058839        3.5458972200
  H         4.9205023467        3.5033662580        2.6853488925
  H         3.9873330796        3.8024249499        1.1874011617
  H         5.7689707296        3.9828113733        1.1862864082
  H         6.7993143303        0.4582626996        1.4652776820
  H         7.2945425742        2.1828734697        1.2844266425
  H         6.5916349873        1.5926462062        2.8374075980
  H         5.3302969970        0.6369471347       -0.6006329042
  H         4.2421865402        2.0348698002       -0.8398331918
  H         6.0205101116        2.2881938620       -0.7540720337
  H        -2.0001034775        2.7112170943       -0.2674536773
  H        -3.1981302441        3.2830869141        0.9212415781
  H        -1.6344416922        4.1601006537        0.7424359969
  H        -3.4782798986        2.0423634743        2.6018824679
  H        -2.4228353432        0.6048064446        2.7739607438
  H        -2.1538495733        2.0388978841        3.8133119696
  S        35.8655073727        3.3824347806        5.4873663799
  N        41.8769984499        6.1996786667        4.8204016322
  C        36.2800021552        4.8813659518        4.8372082846
  C        35.1750409648        5.7914545807        4.2353391198
  C        37.6982417201        5.2879147950        4.8315123848
  C        38.2815754565        6.1607989099        3.8647084441
  C        39.6480565421        6.4531456363        3.8414387092
  C        40.5347001836        5.9144902375        4.8317702821
  C        39.9590543484        5.0641270108        5.8319018937
  C        38.5981544137        4.7543213583        5.8091278906
  C        35.3921547164        7.2799104963        4.6121614105
  C        33.7762840032        5.4009300499        4.7633399949
  C        35.1472136501        5.6040545001        2.6904532261
  C        42.4358415851        7.0609445451        3.7798845114
  C        42.7614357245        5.6163139932        5.8268181600
  H        37.6657851825        6.5801046680        3.0577487485
  H        40.0406468683        7.0946008139        3.0436612100
  H        40.5817993064        4.6420555148        6.6307648755
  H        38.1876440118        4.0830472657        6.5748645449
  H        35.3998445648        7.4036448792        5.7151132465
  H        36.3330352257        7.7027626682        4.2170969151
  H        34.5514059008        7.8834166904        4.2161719118
  H        33.5206841422        4.3588515724        4.4951955868
  H        33.0253740525        6.0834702646        4.3142283118
  H        33.7284907546        5.4933507383        5.8671783613
  H        34.9893781995        4.5375364626        2.4290147355
  H        36.0778954080        5.9352142394        2.1897933497
  H        34.2996186027        6.1889975552        2.2755601170
  H        42.3179421935        6.6053968916        2.7731713159
  H        43.5175807788        7.1850838160        3.9567018853
  H        41.9557075550        8.0633458406        3.7712044492
  H        43.7978895511        5.9437318320        5.6371031595
  H        42.7399645086        4.5069050678        5.8018330018
  H        42.4785153220        5.9335555503        6.8534758050
  S        44.7739032784        4.4178910688        2.4589313057
  N        38.7603754545        1.6126245291        1.7762386870
  C        44.3597563429        2.9191829282        1.8076329700
  C        45.4649850515        2.0096236959        1.2056790000
  C        42.9413067299        2.5128939227        1.8008388202
  C        42.3600168641        1.6402052516        0.8330864921
  C        40.9912522960        1.3500842429        0.8069591693
  C        40.1046672502        1.8917940571        1.7937136368
  C        40.6781511120        2.7382942843        2.7977679223
  C        42.0420738674        3.0463130981        2.7777774106
  C        45.2480551310        0.5211041727        1.5824423373
  C        46.8637130523        2.4001868012        1.7335863625
  C        45.4927868561        2.1970568858       -0.3391708670
  C        38.2033965980        0.7419621027        0.7429893866
  C        37.8782145415        2.1864507383        2.7901642051
  H        42.9759202602        1.2187820771        0.0284830910
  H        40.6008154250        0.7075349032        0.0097273506
  H        40.0566248393        3.1591423687        3.5967623265
  H        42.4512922867        3.7146236550        3.5457253123
  H        45.2403438747        0.3972793286        2.6853822799
  H        44.3071909876        0.0982196836        1.1873971089
  H        46.0888451566       -0.0823071532        1.1863557610
  H        47.1193347484        3.4422594432        1.4653827959
  H        47.6145564350        1.7176344136        1.2843642431
  H        46.9116492612        2.3077250452        2.8374147735
  H        45.6506020844        3.2635841549       -0.6006516911
  H        44.5621074299        1.8659360648       -0.8398625697
  H        46.3403920337        1.6121437109       -0.7541121647
  H        38.3198230367        1.1892930637       -0.2674032954
  H        37.1219264766        0.6174703387        0.9214344911
  H        38.6856767220       -0.2594428300        0.7426452132
  H        36.8416969736        1.8585250222        2.6017581341
  H        37.8972319474        3.2960044433        2.7738616867
  H        38.1660809294        1.8619817548        3.8132508404
  S        49.3056031288        8.3189832691        5.4874382041
  N        55.3171544059        5.5011389782        4.8208976475
  C        49.7200325045        6.8200385637        4.8372083603
  C        48.6150205273        5.9100387224        4.2353577325
  C        51.1384011761        6.4136699885        4.8317886250
  C        51.7215510892        5.5404092209        3.8644752917
  C        53.0882231497        5.2483587053        3.8419017472
  C        53.9743145811        5.7863372906        4.8314185332
  C        53.3995730293        6.6372691527        5.8322428210
  C        52.0377753243        6.9470277044        5.8088929070
  C        48.8320271108        4.4215474730        4.6121372793
  C        47.2162947926        6.3006608617        4.7633336920
  C        48.5872436756        6.0974394265        2.6904694494
  C        55.8757793478        4.6402688219        3.7797918411
  C        56.2014127992        6.0846605652        5.8269078082
  H        51.1058164434        5.1213681467        3.0577855011
  H        53.4806314692        4.6065200425        3.0435738420
  H        54.0217556032        7.0591655282        6.6305938120
  H        51.6278042145        7.6184122792        6.5748127037
  H        48.8397031699        4.2977502164        5.7150852675
  H        49.7728551564        3.9986141259        4.2170465977
  H        47.9912061908        3.8181418366        4.2161163414
  H        46.9607217669        7.3427225105        4.4950917756
  H        46.4653466410        5.6181100994        4.3142889207
  H        47.1685031697        6.2083534367        5.8671846228
  H        48.4296888713        7.1639999723        2.4290205540
  H        49.5178337059        5.7660168101        2.1898146755
  H        47.7394874042        5.5127131025        2.2755742215
  H        55.7577975928        5.0961944381        2.7733394970
  H        56.9576395108        4.5162732967        3.9565440641
  H        55.3959036291        3.6378323516        3.7708144723
  H        57.2378665369        5.7572849092        5.6372603324
  H        56.1798967400        7.1941002139        5.8017490535
  H        55.9185665984        5.7676357732        6.8536834531
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  C        19.9837125071       10.2011864633        7.7935869091
  C        18.6127813975        9.9980618993        5.7208136830
  C        11.3233902428        8.5429856120        6.8030122591
  C        10.9982153385        9.9874369601        8.8501445940
  H        16.0960361586        9.0197291498        6.0883699049
  H        13.7207063496        8.5084334342        6.0696105052
  H        13.1764355462       10.9602234282        9.6569321076
  H        15.5714111073       11.5157678903        9.6058819531
  H        18.3603442106        8.1982797637        8.7453677237
  H        17.4272045596        7.8992216789        7.2474033129
  H        19.2088323240        7.7187025821        7.2463612999
  H        20.2393309753       11.2432457777        7.5253857248
  H        20.7345431021        9.5186424654        7.3443725387
  H        20.0316449643       10.1087275440        8.8974017980
  H        18.7706002390       11.0645665996        5.4593515500
  H        17.6821195527        9.6669436229        5.2201455908
  H        19.4603770825        9.4131488425        5.3058928518
  H        11.4398151237        8.9902877288        5.7925903190
  H        10.2419249629        8.4184656599        6.9814272171
  H        11.8056725637        7.5415539167        6.8026445118
  H         9.9616927522        9.6595320422        8.6617623834
  H        11.0172215509       11.0970094195        8.8338688561
  H        11.2860698961        9.6629828828        9.8732554341
  S        22.4256150654       16.1199063058       11.5473935152
  N        28.4368373992       13.3021966704       10.8808842778
  C        22.8399950452       14.6210932379       10.8972164738
  C        21.7350272920       13.7110445127       10.2953869150
  C        24.2579348846       14.2147977396       10.8918036507
  C        24.8429919169       13.3411420393        9.9245204152
  C        26.2066314036       13.0497107428        9.9019477458
  C        27.0953015181       13.5871349663       10.8914178556
  C        26.5176429462       14.4386609635       11.8921597142
  C        25.1595329262       14.7475016201       11.8687836675
  C        21.9520198239       12.2225359219       10.6721327610
  C        20.3362875745       14.1016585991       10.8233300949
  C        21.7072494398       13.8984424851        8.7504521398
  C        28.9958049578       12.4412972997        9.8398282802
  C        29.3214371326       13.8856270779       11.8868660801
  H        24.2256362259       12.9222947147        9.1176250648
  H        26.6007967217       12.4073641883        9.1033974979
  H        27.1420221522       14.8602712622       12.6908221359
  H        24.7476195845       15.4196302987       12.6350461516
  H        21.9596979114       12.0987503446       11.7750723450
  H        22.8928342937       11.7996167253       10.2770542819
  H        21.1112131825       11.6191518952       10.2761233333
  H        20.0807209875       15.1437104339       10.5550943716
  H        19.5853527802       13.4191213769       10.3742928300
  H        20.2884964339       14.0093542856       11.9271701776
  H        21.5496877168       14.9649824890        8.4890249088
  H        22.6378143633       13.5670251280        8.2498258677
  H        20.8594984040       13.3137192373        8.3355801712
  H        28.8777963834       12.8971976285        8.8333117135
  H        30.0776390876       12.3172657757       10.0165297438
  H        28.5158945417       11.4388125157        9.8308144305
  H        30.3578697438       13.5582969096       11.6972700465
  H        29.2999023431       14.9951313832       11.8617558478
  H        29.0385671537       13.5686309023       12.9137089024
  S         4.4538166758        7.2837838237        8.5189554458
  N        -1.5594501917       10.0889392612        7.8364082630
  C         4.0397421958        8.7824071253        7.8676333268
  C         5.1449900682        9.6919265943        7.2657258781
  C         2.6215848130        9.1884083788        7.8611347425
  C         2.0387550877       10.0618503698        6.8928718084
  C         0.6725164021       10.3510413641        6.8674097527
  C        -0.2159739649        9.8103875650        7.8532035685
  C         0.3593478782        8.9628638533        8.8580506263
  C         1.7209418216        8.6558098435        8.8374395860
  C         4.9281580407       11.1804959754        7.6424224635
  C         6.5437027156        9.3013041834        7.7935769943
  C         5.1727507151        9.5044963073        5.7208327145
  C        -2.1165979017       10.9596646934        6.8028496659
  C        -2.4418242436        9.5154613019        8.8501408503
  H         2.6560413198       10.4828699472        6.0884051820
  H         0.2806732415       10.9944421684        6.0694739094
  H        -0.2635409685        8.5425114488        9.6567535934
  H         2.1313493418        7.9867953629        9.6059087431
  H         4.9205024306       11.3043663034        8.7453485110
  H         3.9873339991       11.6034247974        7.2474015186
  H         5.7689700487       11.7838111231        7.2462867475
  H         6.7993144510        8.2592628809        7.5252776875
  H         7.2945426417        9.9838736171        7.3444266226
  H         6.5916349923        9.3936461174        8.8974078136
  H         5.3302970190        8.4379474671        5.4593673299
  H         4.2421869509        9.8358696685        5.2201671620
  H         6.0205100324       10.0891938658        5.3059279497
  H        -2.0001037136       10.5122175501        5.7925459003
  H        -3.1981312987       11.0840870798        6.9812418958
  H        -1.6344423538       11.9611004579        6.8024358383
  H        -3.4782791604        9.8433629472        8.6618830231
  H        -2.4228351903        8.4058047791        8.8339609626
  H        -2.1538492984        9.8398983081        9.8733133360
  S        35.8655071577       11.1834377445       11.5473653430
  N        41.8769917202       14.0006845558       10.8803911783
  C        36.2799985919       12.6823615115       10.8972105067
  C        35.1750419592       13.5924547014       10.2953396407
  C        37.6982273747       13.0889253327       10.8914941376
  C        38.2816110645       13.9617926835        9.9247264872
  C        39.6480113654       14.2541522458        9.9014161956
  C        40.5347316308       13.7154749905       10.8917999237
  C        39.9589835566       12.8651289453       11.8918756055
  C        38.5982236242       12.5553314725       11.8691373844
  C        35.3921543051       15.0809104749       10.6721611477
  C        33.7762838388       13.2019300598       10.8233401323
  C        35.1472137582       13.4050543263        8.7504528163
  C        42.4358440862       14.8619415740        9.8398890347
  C        42.7614335112       13.4173126532       11.8868192779
  H        37.6657777341       14.3811091710        9.1177394288
  H        40.0406482498       14.8955989644        9.1036639586
  H        40.5818134465       12.4430479741       12.6907801466
  H        38.1876380524       11.8840419033       12.6348700673
  H        35.3998444885       15.2046449211       11.7751131222
  H        36.3330354973       15.5037627750       10.2770967694
  H        34.5514061271       15.6844165959       10.2761718596
  H        33.5206841007       12.1598517906       10.5551955505
  H        33.0253742041       13.8844702016       10.3742283970
  H        33.7284906557       13.2943507894       11.9271779482
  H        34.9893783147       12.3385366355        8.4890147957
  H        36.0778953741       13.7362140169        8.2497933852
  H        34.2996189360       13.9899973704        8.3355602083
  H        42.3179421009       14.4063966600        8.8331698724
  H        43.5175801640       14.9860841297       10.0167011692
  H        41.9557070161       15.8643469567        9.8312044623
  H        43.7978906342       13.7447320832       11.6971028277
  H        42.7399647853       12.3079047567       11.8618335194
  H        42.4785156207       13.7345554043       12.9134759343
  S        44.7739020520       12.2188888670        8.5189296787
  N        38.7603748944        9.4136296609        7.8362453633
  C        44.3597582054       10.7201841900        7.8676323174
  C        45.4649846748        9.8106239341        7.2656797131
  C        42.9413128883       10.3139041925        7.8608495130
  C        42.3599816085        9.4411925933        6.8930787386
  C        40.9912849822        9.1511032756        6.8669765312
  C        40.1046569969        9.6927778726        7.8536943671
  C        40.6781806241       10.5393096495        8.8577799675
  C        42.0420485254       10.8472986190        8.8377664901
  C        45.2480552075        8.3221042118        7.6424421608
  C        46.8637127601       10.2011869376        7.7935862327
  C        45.4927865061        9.9980571672        5.7208289290
  C        38.2033991524        8.5429619169        6.8029883985
  C        37.8782145700        9.9874481784        8.8501607203
  H        42.9759234254        9.0197818314        6.0884813298
  H        40.6008097979        8.5085277524        6.0697184929
  H        40.0566236900       10.9601415173        9.6567615853
  H        42.4512958940       11.5156292344        9.6057315277
  H        45.2403437805        8.1982793944        8.7453819812
  H        44.3071911577        7.8992198619        7.2473970497
  H        46.0888448356        7.7186930839        7.2463557909
  H        47.1193348691       11.2432596440        7.5253827199
  H        47.6145564487        9.5186343576        7.3443643561
  H        46.9116492065       10.1087252035        8.8974149468
  H        45.6506020592       11.0645842038        5.4593482650
  H        44.5621074367        9.6669362317        5.2201374635
  H        46.3403920692        9.4131437139        5.3058878083
  H        38.3198227583        8.9902925402        5.7925967825
  H        37.1219258017        8.4184703734        6.9814347523
  H        38.6856761494        7.5415575766        6.8026451233
  H        36.8416976297        9.6595254334        8.6617583424
  H        37.8972319577       11.0970051192        8.8338618429
  H        38.1660809765        9.6629815791        9.8732513455
  S        49.3056004366       16.1199925844       11.5474436166
  N        55.3171693740       13.3021390664       10.8809022763
  C        49.7200427200       14.6210295642       10.8972064924
  C        48.6150187077       13.7110387917       10.2953550184
  C        51.1384398626       14.2146644746       10.8917938612
  C        51.7214150689       13.3414281500        9.9244623666
  C        53.0883719047       13.0493303201        9.9019037417
  C        53.9742333456       13.5873467120       10.8914076646
  C        53.3997633567       14.4382381399       11.8922621909
  C        52.0375982821       14.7480788470       11.8689012390
  C        48.8320277491       12.2225476338       10.6721376446
  C        47.2162943857       14.1016602358       10.8233335139
  C        48.5872426443       13.8984388383        8.7504704113
  C        55.8757790581       12.4412645189        9.8397859013
  C        56.2014153170       13.8856637354       11.8869125760
  H        51.1058355548       12.9223767579        9.1178039239
  H        53.4806171504       12.4075328899        9.1035877289
  H        54.0217271065       14.8601535988       12.6905682403
  H        51.6278231638       15.4193894286       12.6347885060
  H        48.8397032087       12.0987502342       11.7750855100
  H        49.7728556913       11.7996142904       10.2770463219
  H        47.9912055399       11.6191413946       10.2761157985
  H        46.9607215615       15.1437228527       10.5550916609
  H        46.4653465063       13.4191099019       10.3742889769
  H        47.1685031527       14.0093535058       11.9271849515
  H        48.4296887471       14.9650006355        8.4890203564
  H        49.5178345182       13.5670163956        8.2498143452
  H        47.7394871627       13.3137131416        8.3355739084
  H        55.7577976042       12.8971941612        8.8333421338
  H        56.9576390629       12.3172740562       10.0165447633
  H        55.3959038967       11.4388341798        9.8308150523
  H        57.2378655171       13.5582849608       11.6972596940
  H        56.1798962622       14.9950979182       11.8617481201
  H        55.9185665032       13.5686357428       12.9136810373
  S        31.3338181892        7.2837703854        8.5189688505
  N        25.3202514380       10.0889934202        7.8364095630
  C        30.9197663512        8.7824123263        7.8676353607
  C        32.0249930024        9.6919311981        7.2657178726
  C        29.5013993783        9.1884637796        7.8611244566
  C        28.9192645875       10.0617515700        6.8928669893
  C        27.5519189161       10.3511364251        6.8674365242
  C        26.6645600999        9.8102769555        7.8532081359
  C        27.2386785513        8.9630299256        8.8580263435
  C        28.6015341880        8.6556371184        8.8374754163
  C        31.8081609737       11.1804901589        7.6424249657
  C        33.4237027081        9.3012990308        7.7935784953
  C        32.0527516256        9.5044964041        5.7208414608
  C        24.7634385643       10.9596563286        6.8028409831
  C        24.4382130809        9.5154432971        8.8501490503
  H        29.5359848665       10.4828520203        6.0884551908
  H        27.1607276488       10.9944028826        6.0695146110
  H        26.6165404593        8.5425329230        9.6567008804
  H        29.0112935563        7.9868608919        9.6058378109
  H        31.8005078472       11.3043681601        8.7453568116
  H        30.8673319881       11.6034300398        7.2473978722
  H        32.6489839985       11.7838152611        7.2462823051
  H        33.6793180035        8.2592550056        7.5252746803
  H        34.1745513401        9.9838793107        7.3444184328
  H        33.4716416693        9.3936475034        8.8974139436
  H        32.2103011290        8.4379384556        5.4593659426
  H        31.1221782761        9.8358716290        5.2201640629
  H        32.9005168318       10.0892008405        5.3059247333
  H        24.8798985196       10.5122247885        5.7925605906
  H        23.6818650594       11.0840819371        6.9812481528
  H        25.2455575146       11.9610886505        6.8024359254
  H        23.4017149411        9.8433666789        8.6618726891
  H        24.4571644327        8.4058217608        8.8339633420
  H        24.7261451185        9.8398935077        9.8732963453
    1088
 i =       23, E =     -3369.1929355341
  S         8.9853472494        3.3825587720        5.4873323663
  N        14.9974700315        6.1995934478        4.8205735370
  C         9.3999919774        4.8814949124        4.8370903958
  C         8.2949474159        5.7913680871        4.2354279217
  C        10.8179213029        5.2872501150        4.8321198178
  C        11.4018512374        6.1614196978        3.8637251248
  C        12.7681292264        6.4527424474        3.8420251916
  C        13.6545550839        5.9148623786        4.8312003465
  C        13.0780930849        5.0638424761        5.8320027247
  C        11.7188714337        4.7548215222        5.8087072201
  C         8.5121264359        7.2798729543        4.6123114567
  C         6.8961153988        5.4010582591        4.7633352552
  C         8.2671296448        5.6039321308        2.6904949913
  C        15.5557840508        7.0610798371        3.7799494626
  C        15.8815687637        5.6162392619        5.8267220897
  H        10.7860899043        6.5797190685        3.0579618334
  H        13.1608982946        7.0947935963        3.0436368975
  H        13.7018547651        4.6422395598        6.6308844669
  H        11.3072159253        4.0830325902        6.5749849050
  H         8.5195698271        7.4033576118        5.7152707483
  H         9.4531252526        7.7025728768        4.2172240230
  H         7.6714404294        7.8834390232        4.2159916481
  H         6.6404384404        4.3589875613        4.4949840734
  H         6.1454494336        6.0837004330        4.3140856961
  H         6.8482281865        5.4935535114        5.8672592207
  H         8.1092993587        4.5374137545        2.4291984329
  H         9.1978931791        5.9351805392        2.1900368497
  H         7.4195175746        6.1888996221        2.2755113167
  H        15.4381485688        6.6057007838        2.7732569686
  H        16.6376814794        7.1852185732        3.9569024926
  H        15.0757770246        8.0634456162        3.7715335799
  H        16.9180682816        5.9434940133        5.6368892429
  H        15.8602486877        4.5067389800        5.8017839821
  H        15.5989180591        5.9334285462        6.8535706545
  S        17.8940466935        4.4176995746        2.4588980644
  N        11.8800761204        1.6127195092        1.7763347750
  C        17.4797919132        2.9190937679        1.8075382240
  C        18.5850645502        2.0097093950        1.2057872638
  C        16.0619007191        2.5135504548        1.8013333537
  C        15.4788720542        1.6395150767        0.8322047298
  C        14.1121382375        1.3506652389        0.8074042543
  C        13.2241612491        1.8914363042        1.7932248423
  C        13.8002962113        2.7387758222        2.7976450318
  C        15.1601930478        3.0455440638        2.7773393393
  C        18.3680888349        0.5211330966        1.5825916870
  C        19.9838729244        2.4000633148        1.7335851104
  C        18.6128618668        2.1971823574       -0.3391345878
  C        11.3234155677        0.7418384807        0.7430483590
  C        10.9980496815        2.1865004812        2.7900072317
  H        16.0957481353        1.2190819636        0.0285771542
  H        13.7204682013        0.7073318408        0.0095584134
  H        13.1763378078        3.1590856632        3.5969849703
  H        15.5718073505        3.7147135878        3.5459863265
  H        18.3606260631        0.3975637137        2.6855400049
  H        17.4271089232        0.0984007505        1.1875346307
  H        19.2088091860       -0.0823242928        1.1861821684
  H        20.2395738753        3.4421192948        1.4651751463
  H        20.7344716401        1.7174089928        1.2842301777
  H        20.0319066145        2.3075273556        2.8374953718
  H        18.7706837260        3.2636997968       -0.6004594031
  H        17.6821110006        1.8659790715       -0.8396125166
  H        19.4604837751        1.6122433906       -0.7541548316
  H        11.4396455472        1.1889797044       -0.2673801173
  H        10.2418141292        0.6173522669        0.9215545771
  H        11.8055915944       -0.2595590110        0.7429625878
  H         9.9614836971        1.8587943559        2.6014838895
  H        11.0169392521        3.2961809138        2.7738114783
  H        11.2856266153        1.8620648345        3.8133203097
  S        22.4254366038        8.3188457282        5.4873932526
  N        28.4373930386        5.5011906924        4.8209330627
  C        22.8400369911        6.8199301951        4.8371073684
  C        21.7349364760        5.9101226344        4.2354474595
  C        24.2579319520        6.4141970259        4.8321775684
  C        24.8420214393        5.5398921755        3.8636900559
  C        26.2079647377        5.2485847195        3.8421461976
  C        27.0946385474        5.7861461870        4.8312203505
  C        26.5180084149        6.6375071612        5.8320837665
  C        25.1590693217        6.9464952392        5.8086243704
  C        21.9519886509        4.4215852704        4.6122866664
  C        20.3361238399        6.3005329889        4.7633287428
  C        21.7071573920        6.0975608782        2.6905101718
  C        28.9957894792        4.6401556487        3.7799069800
  C        29.3215694024        6.0847588135        5.8268396652
  H        24.2260826781        5.1217160775        3.0579298223
  H        26.6008784959        4.6063904161        3.0436367296
  H        27.1419459385        7.0590531299        6.6308525481
  H        24.7473429626        7.6184459366        6.5749520148
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  C        51.1380096669       14.2151813079       10.8921790821
  C        51.7218022672       13.3409219229        9.9236663765
  C        53.0882263970       13.0495319712        9.9021476390
  C        53.9744713243       13.5871821438       10.8912252520
  C        53.3983509214       14.4384265524       11.8920822248
  C        52.0387760000       14.7475906700       11.8686471840
  C        48.8319957200       12.2225855622       10.6722877427
  C        47.2161262047       14.1015337244       10.8233301113
  C        48.5871589204       13.8985600528        8.7505103856
  C        55.8757879664       12.4411487833        9.8399000546
  C        56.2015644648       13.8857650649       11.8868514537
  H        51.1061088480       12.9227290039        9.1179531601
  H        53.4808504639       12.4074131103        9.1036631502
  H        54.0219013757       14.8600352776       12.6908151962
  H        51.6273729985       15.4194108626       12.6349150318
  H        48.8394272801       12.0990385955       11.7752475250
  H        49.7729524290       11.7998020764       10.2771724168
  H        47.9912383154       11.6191187642       10.2759335403
  H        46.9604761471       15.1435899395       10.5548794912
  H        46.4654232650       13.4188753084       10.3741461520
  H        47.1682445071       14.0091501065       11.9272703123
  H        48.4296073170       14.9651269040        8.4892023498
  H        49.5178388204       13.5670520589        8.2500556476
  H        47.7393874247       13.3138064588        8.3355224457
  H        55.7580074594       12.8969019826        8.8334062960
  H        56.9577351050       12.3171308239       10.0167343148
  H        55.3959654907       11.4387186089        9.8311512006
  H        57.2380659507       13.5585215984       11.6970452884
  H        56.1801922102       14.9952733330       11.8617025465
  H        55.9189782680       13.5687615605       12.9137817754
  S        31.3339836674        7.2839039769        8.5189628370
  N        25.3200351327       10.0889849616        7.8363617148
  C        30.9197650305        8.7825211932        7.8675536986
  C        32.0250738225        9.6918489740        7.2658049270
  C        29.5018423607        9.1880310869        7.8613845688
  C        28.9188999394       10.0621649012        6.8921475870
  C        27.5520790908       10.3509844923        6.8674873980
  C        26.6642237631        9.8103139549        7.8531140116
  C        27.2401096531        8.9628727572        8.8576861521
  C        28.6002796385        8.6560649748        8.8372808960
  C        31.8081986991       11.1804535377        7.6425778204
  C        33.4238682028        9.3014203943        7.7935788261
  C        32.0528355059        9.5043742726        5.7208869464
  C        24.7634109656       10.9597772209        6.8029268863
  C        24.4380505905        9.5153439160        8.8500571821
  H        29.5357480166       10.4825386105        6.0885849094
  H        27.1605108755       10.9944348880        6.0695588613
  H        26.6163069689        8.5425921554        9.6569071204
  H        29.0117251762        7.9868982595        9.6059582415
  H        31.8007897623       11.3040820106        8.7455258907
  H        30.8672366085       11.6032484010        7.2475309124
  H        32.6489556303       11.7838382268        7.2461053229
  H        33.6795620339        8.2593848656        7.5250664632
  H        34.1744765383        9.9841108912        7.3442776815
  H        33.4719028990        9.3938483271        8.8975034960
  H        32.2103844574        8.4378100052        5.4595539985
  H        31.1221715625        9.8358341701        5.2204069567
  H        32.9006189967       10.0891047503        5.3058784807
  H        24.8797302507       10.5125265802        5.7925767118
  H        23.6817734051       11.0841985467        6.9813652536
  H        25.2454859630       11.9612092113        6.8027603610
  H        23.4014995922        9.8431056649        8.6615912761
  H        24.4568763989        8.4056543029        8.8339093407
  H        24.7256981327        9.8398076279        9.8733539592
    1088
 i =       24, E =     -3369.1931631276
  S         8.9852826206        3.3828332568        5.4873123244
  N        14.9977263878        6.1994920786        4.8207571308
  C         9.3997662392        4.8817852322        4.8370228603
  C         8.2948068433        5.7913737879        4.2355089599
  C        10.8175199939        5.2870329064        4.8320600029
  C        11.4020655114        6.1614102568        3.8634003927
  C        12.7686397029        6.4525332633        3.8423634327
  C        13.6547623964        5.9148203232        4.8310834824
  C        13.0777221915        5.0637349621        5.8318586520
  C        11.7188216834        4.7551034427        5.8082662999
  C         8.5121049689        7.2795916787        4.6124156666
  C         6.8960717295        5.4011546300        4.7633138538
  C         8.2670577539        5.6038088859        2.6907830184
  C        15.5558089140        7.0614356171        3.7802762538
  C        15.8818921192        5.6159247630        5.8266028306
  H        10.7870447754        6.5792098548        3.0580724293
  H        13.1608079608        7.0948493712        3.0437967572
  H        13.7014811609        4.6426880992        6.6310317941
  H        11.3069809344        4.0835816419        6.5747484820
  H         8.5190984624        7.4027876987        5.7152552217
  H         9.4531585354        7.7025943573        4.2178333652
  H         7.6719278865        7.8833886175        4.2156198928
  H         6.6392730337        4.3594044125        4.4949759081
  H         6.1458863622        6.0838831770        4.3138959983
  H         6.8473589318        5.4936879102        5.8671565994
  H         8.1092781713        4.5373826845        2.4298365646
  H         9.1976684814        5.9350346241        2.1900393423
  H         7.4195967982        6.1887162855        2.2754845645
  H        15.4385496944        6.6063817891        2.7733790968
  H        16.6378081508        7.1853571089        3.9575541766
  H        15.0758692560        8.0638523311        3.7721791523
  H        16.9182710023        5.9428897426        5.6362775149
  H        15.8609881261        4.5063734757        5.8017411076
  H        15.5998292678        5.9331250491        6.8536603428
  S        17.8941018130        4.4173837293        2.4589509906
  N        11.8798202925        1.6127780333        1.7764283572
  C        17.4800113834        2.9187956984        1.8074956129
  C        18.5851987731        2.0097026845        1.2058790538
  C        16.0623053875        2.5137428800        1.8012122276
  C        15.4786210640        1.6395708145        0.8318553655
  C        14.1116666454        1.3509440223        0.8075822596
  C        13.2239048422        1.8915456902        1.7930281174
  C        13.8006873286        2.7389409346        2.7973376092
  C        15.1601307500        3.0452764520        2.7768552798
  C        18.3681190185        0.5214113199        1.5827059464
  C        19.9839128485        2.3999746583        1.7335706670
  C        18.6129317826        2.1973077131       -0.3388350409
  C        11.3233995355        0.7414541648        0.7432921950
  C        10.9977042355        2.1867697752        2.7898057562
  H        16.0948465563        1.2195453447        0.0286788407
  H        13.7205560488        0.7074088758        0.0095522314
  H        13.1766150843        3.1587481089        3.5969778603
  H        15.5720034872        3.7140852172        3.5457682438
  H        18.3611089269        0.3981281516        2.6855363095
  H        17.4270842075        0.0983654804        1.1881647221
  H        19.2083290487       -0.0822781751        1.1858217766
  H        20.2407327509        3.4417097952        1.4651759933
  H        20.7340398133        1.7172368135        1.2840475344
  H        20.0327811126        2.3074003014        2.8373986933
  H        18.7707071282        3.2637341142       -0.5998047829
  H        17.6823375791        1.8661317578       -0.8396057683
  H        19.4604076204        1.6124339136       -0.7541716847
  H        11.4393624185        1.1882893785       -0.2673160701
  H        10.2416844682        0.6172591149        0.9220499450
  H        11.8054477670       -0.2600223232        0.7435361492
  H         9.9612386511        1.8594375889        2.6007240162
  H        11.0162598853        3.2965002060        2.7737068104
  H        11.2845989696        1.8622872442        3.8133578385
  S        22.4253713374        8.3185824365        5.4873769206
  N        28.4376800791        5.5012585039        4.8210809706
  C        22.8398183763        6.8196420176        4.8370439638
  C        21.7347963221        5.9101158855        4.2355221093
  C        24.2575810330        6.4143529203        4.8320550688
  C        24.8420260751        5.5399823248        3.8634102319
  C        26.2086838175        5.2486804249        3.8423953414
  C        27.0947497396        5.7862845589        4.8312163700
  C        26.5178274836        6.6375089602        5.8318700498
  C        25.1588541633        6.9462989455        5.8082459924
  C        21.9519666961        4.4218713254        4.6123926267
  C        20.3360803565        6.3004366157        4.7633087006
  C        21.7070836771        6.0976842158        2.6907988278
  C        28.9958197414        4.6398013394        3.7802423140
  C        29.3218834203        6.0850882375        5.8267384458
  H        24.2270561224        5.1222313921        3.0580453010
  H        26.6007534153        4.6063691300        3.0438531122
  H        27.1415638988        7.0586062486        6.6310034695
  H        24.7471315792        7.6178634738        6.5746798255
  H        21.9589494258        4.2986124428        5.7152250392
  H        22.8929752037        3.9987856115        4.2177864909
  H        21.1117303143        3.8181751858        4.2155662503
  H        20.0793089889        7.3421662741        4.4948744116
  H        19.5858651165        5.6176986148        4.3139566385
  H        20.2873673026        6.2080129928        5.8671573999
  H        21.5495831655        7.1641489083        2.4298405246
  H        22.6376084984        5.7662038855        2.1900619003
  H        20.8594770517        5.5129911023        2.2754991795
  H        28.8784067940        5.0952202370        2.7735274364
  H        30.0778542766        4.5159863052        3.9573850750
  H        28.5160518521        3.6373133119        3.7717982664
  H        30.3582718558        5.7581246560        5.6364314140
  H        29.3009364177        7.1946388483        5.8016615218
  H        29.0398940451        5.7680719915        6.8538697851
  S         4.4540344662       -0.5167736490        2.4590073900
  N        -1.5601885057        2.2879439973        1.7764068608
  C         4.0399749651        0.9818036376        1.8075151308
  C         5.1452012667        1.8908537328        1.2058959414
  C         2.6222742529        1.3868792613        1.8011994102
  C         2.0386160084        2.2610622774        0.8318582579
  C         0.6716692388        2.5497548535        0.8075775731
  C        -0.2161027207        2.0091321030        1.7930254642
  C         0.3606558323        1.1617379525        2.7972900353
  C         1.7200688142        0.8553421738        2.7768359379
  C         4.9282248838        3.3791718970        1.5826923736
  C         6.5439049414        1.5005107849        1.7335665517
  C         5.1729057322        1.7032476377       -0.3388177152
  C        -2.1166147867        3.1591517354        0.7431838840
  C        -2.4422857666        1.7140627947        2.7898634747
  H         2.6548547118        2.6810788876        0.0286715839
  H         0.2806108861        3.1933387934        0.0095891959
  H        -0.2634502894        0.7419108174        3.5969327862
  H         2.1319271747        0.1865286914        3.5457446194
  H         4.9212682138        3.5025115786        2.6855166703
  H         3.9872093992        3.8022754565        1.1881644170
  H         5.7684628439        3.9827873729        1.1857476626
  H         6.8007199574        0.4588007836        1.4650719288
  H         7.2940375491        2.1832816346        1.2841013419
  H         6.5927707657        1.5929779675        2.8374021379
  H         5.3304057685        0.6367814572       -0.5997951285
  H         4.2424019176        2.0346799161       -0.8395868442
  H         6.0205362015        2.2879114780       -0.7541365293
  H        -2.0005567523        2.7122190742       -0.2673658807
  H        -3.1983513275        3.2832907117        0.9218636171
  H        -1.6346538883        4.1606685403        0.7433393728
  H        -3.4787446267        2.0414643410        2.6008290729
  H        -2.4238079873        0.6043304535        2.7738083809
  H        -2.1553223399        2.0385813373        3.8133872715
  S        35.8652836098        3.3828354071        5.4873126721
  N        41.8777412707        6.1994840111        4.8207522296
  C        36.2797705695        4.8817842715        4.8370247948
  C        35.1748097322        5.7913728437        4.2355084969
  C        37.6975208041        5.2870318635        4.8320604614
  C        38.2820975646        6.1614159227        3.8634001185
  C        39.6486292427        6.4525208924        3.8423720692
  C        40.5347662867        5.9148134720        4.8310837710
  C        39.9577051868        5.0637355514        5.8318464635
  C        38.5988541030        4.7551128025        5.8082631802
  C        35.3921058671        7.2795941548        4.6124157733
  C        33.7760736642        5.4011539962        4.7633147317
  C        35.1470600226        5.6038086395        2.6907805155
  C        42.4358139977        7.0614336669        3.7802754954
  C        42.7618988905        5.6159216234        5.8266022894
  H        37.6670498731        6.5792133644        3.0580709932
  H        40.0408152565        7.0948466309        3.0437973483
  H        40.5814859991        4.6426862368        6.6310313359
  H        38.1869835431        4.0835815752        6.5747517546
  H        35.3990970642        7.4027883515        5.7152570301
  H        36.3331599506        7.7025970208        4.2178325332
  H        34.5519251026        7.8833893627        4.2156180353
  H        33.5192746584        4.3594026451        4.4949744410
  H        33.0258881591        6.0838862702        4.3138965088
  H        33.7273630306        5.4936871971        5.8671596179
  H        34.9892766970        4.5373813487        2.4298364001
  H        36.0776729775        5.9350329033        2.1900389184
  H        34.2995982679        6.1887198624        2.2754828012
  H        42.3185567206        6.6063833055        2.7733756976
  H        43.5178181154        7.1853578696        3.9575533771
  H        41.9558736464        8.0638487764        3.7721833584
  H        43.7982836472        5.9428874548        5.6362763558
  H        42.7409975361        4.5063685471        5.8017460989
  H        42.4798365152        5.9331277529        6.8536595126
  S        44.7741054037        4.4173882822        2.4589536742
  N        38.7598343300        1.6127731150        1.7764281162
  C        44.3600193168        2.9188003887        1.8074987388
  C        45.4652003678        2.0097059344        1.2058798087
  C        42.9423287585        2.5137480138        1.8012114138
  C        42.3585532235        1.6395524634        0.8318504532
  C        40.9917323215        1.3509630677        0.8075973292
  C        40.1038952893        1.8915410215        1.7930325719
  C        40.6807598838        2.7389389216        2.7973160039
  C        42.0400551556        3.0452575617        2.7768519569
  C        45.2481189788        0.5214083716        1.5827078611
  C        46.8639194911        2.3999759608        1.7335706032
  C        45.4929330896        2.1973089807       -0.3388393018
  C        38.2034056620        0.7414524940        0.7432913904
  C        37.8777126561        2.1867686526        2.7898064526
  H        42.9748636113        1.2195424790        0.0286701131
  H        40.6005571351        0.7074030517        0.0095488845
  H        40.0566099208        3.1587497792        3.5969852271
  H        42.4520163418        3.7140983749        3.5457811247
  H        45.2411083905        0.3981289184        2.6855414151
  H        44.3070812399        0.0983667751        1.1881635836
  H        46.0883324440       -0.0822811232        1.1858210340
  H        47.1207355170        3.4417154551        1.4651751142
  H        47.6140478728        1.7172351306        1.2840436429
  H        46.9127848781        2.3073986877        2.8374026036
  H        45.6507074666        3.2637392063       -0.5998051249
  H        44.5623384667        1.8661286911       -0.8396078686
  H        46.3404160577        1.6124336189       -0.7541724748
  H        38.3193684261        1.1882910944       -0.2673157112
  H        37.1216884903        0.6172604403        0.9220524353
  H        38.6854511191       -0.2600248717        0.7435339194
  H        36.8412447964        1.8594338392        2.6007236856
  H        37.8962677489        3.2965011256        2.7737027369
  H        38.1646075442        1.8622877040        3.8133602133
  S        49.3053709596        8.3185889780        5.4873793920
  N        55.3176612905        5.5012519199        4.8210833976
  C        49.7198139715        6.8196472522        4.8370460526
  C        48.6147995253        5.9101183705        4.2355214549
  C        51.1375580208        6.4143596709        4.8320531450
  C        51.7221220426        5.5399591951        3.8634034036
  C        53.0886025022        5.2487038576        3.8424078401
  C        53.9747826672        5.7862794557        4.8312216936
  C        53.3977376963        6.6375133668        5.8318455190
  C        52.0389612831        6.9462746299        5.8082439128
  C        48.8319729344        4.4218673161        4.6123933886
  C        47.2160807450        6.3004372348        4.7633103776
  C        48.5870859432        6.0976854705        2.6907927754
  C        55.8758242009        4.6397981128        3.7802414062
  C        56.2018842347        6.0850867736        5.8267424766
  H        51.1070437437        5.1222285879        3.0580338479
  H        53.4807589987        4.6063628485        3.0438479046
  H        54.0215760071        7.0586087826        6.6310120383
  H        51.6271221547        7.6178760690        6.5746945594
  H        48.8389548004        4.2986136969        5.7152297222
  H        49.7729853274        3.9987863500        4.2177843237
  H        47.9917328418        3.8181718793        4.2155643129
  H        46.9593107815        7.3421703349        4.4948737966
  H        46.4658643648        5.6176940846        4.3139579948
  H        47.1673750291        6.2080128278        5.8671633224
  H        48.4295851870        7.1641544659        2.4298390293
  H        49.5176119385        5.7662009799        2.1900578663
  H        47.7394719380        5.5129898674        2.2754976010
  H        55.7584094526        5.0952221269        2.7735292943
  H        56.9578552608        4.5159852549        3.9573876195
  H        55.3960541533        3.6373090662        3.7717962299
  H        57.2382690368        5.7581212529        5.6364336299
  H        56.1809341931        7.1946371617        5.8016573542
  H        55.9198912530        5.7680720435        6.8538734472
  S        31.3340389834       -0.5167769211        2.4590121252
  N        25.3198212992        2.2879392902        1.7764057682
  C        30.9199865148        0.9818041237        1.8075169813
  C        32.0252055319        1.8908538718        1.2058969118
  C        29.5022939016        1.3868779371        1.8011978070
  C        28.9185671912        2.2610776115        0.8318545984
  C        27.5517149309        2.5497458752        0.8075787264
  C        26.6638636533        2.0091357094        1.7930265725
  C        27.2407028870        1.1617294195        2.7972844509
  C        28.6000158270        0.8553520953        2.7768376427
  C        31.8082303564        3.3791752355        1.5826934124
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  H        20.2407327930       11.2427101738        7.5251758263
  H        20.7340399920        9.5182367231        7.3440475508
  H        20.0327809611       10.1084004558        8.8973989490
  H        18.7707071537       11.0647343121        5.4601951871
  H        17.6823374126        9.6671319025        5.2203942227
  H        19.4604076429        9.4134339313        5.3058282301
  H        11.4393621907        8.9892889434        5.7926845778
  H        10.2416851876        8.4182594105        6.9820499617
  H        11.8054473487        7.5409785611        6.8035363805
  H         9.9612395757        9.6604379235        8.6607239079
  H        11.0162598466       11.0974998763        8.8337069020
  H        11.2845986354        9.6632872962        9.8733571577
  S        22.4253711570       16.1195819255       11.5473769561
  N        28.4376808537       13.3022583960       10.8810812427
  C        22.8398187149       14.6206425753       10.8970443681
  C        21.7347965496       13.7111159595       10.2955220148
  C        24.2575819819       14.2153532650       10.8920554740
  C        24.8420212342       13.3409837823        9.9234106472
  C        26.2086869450       13.0496791309        9.9023940834
  C        27.0947485963       13.5872860963       10.8912175264
  C        26.5178303809       14.4385089419       11.8918710006
  C        25.1588502077       14.7472998573       11.8682459834
  C        21.9519667542       12.2228712810       10.6723924934
  C        20.3360803478       14.1014366221       10.8233087755
  C        21.7070836146       13.8986841609        8.7507987702
  C        28.9958199971       12.4408012875        9.8402424399
  C        29.3218834162       13.8860885421       11.8867383051
  H        24.2270560800       12.9232314375        9.1180451265
  H        26.6007534067       12.4073686665        9.1038523053
  H        27.1415630503       14.8596062096       12.6910030088
  H        24.7471321657       15.4188624796       12.6346786745
  H        21.9589494581       12.0996124601       11.7752250778
  H        22.8929755027       11.7997855544       10.2777862840
  H        21.1117302193       11.6191750337       10.2755659690
  H        20.0793087999       15.1431663176       10.5548743314
  H        19.5858649650       13.4186982474       10.3739565702
  H        20.2873673501       14.0090130162       11.9271574855
  H        21.5495831482       14.9651490622        8.4898403880
  H        22.6376085681       13.5672037926        8.2500617140
  H        20.8594768592       13.3139910470        8.3354990905
  H        28.8784066312       12.8962203540        8.8335269188
  H        30.0778546167       12.3169861034       10.0173849807
  H        28.5160515230       11.4383127009        9.8317983338
  H        30.3582723153       13.5591246284       11.6964312086
  H        29.3009363229       14.9956390189       11.8616614704
  H        29.0398939112       13.5690718405       12.9138700072
  S         4.4540343851        7.2842262647        8.5190067050
  N        -1.5601886693       10.0889441518        7.8364062799
  C         4.0399751041        8.7828036640        7.8675148094
  C         5.1452016081        9.6918541043        7.2658956734
  C         2.6222732327        9.1878795731        7.8611992506
  C         2.0386193970       10.0620612568        6.8918584946
  C         0.6716656184       10.3507564175        6.8675760390
  C        -0.2161020164        9.8101314582        7.8530264282
  C         0.3606535406        8.9627386081        8.8572898985
  C         1.7200717488        8.6563406389        8.8368366602
  C         4.9282250464       11.1801716278        7.6426922979
  C         6.5439051411        9.3015107349        7.7935664846
  C         5.1729059126        9.5042474702        5.7211822750
  C        -2.1166147318       10.9601517447        6.8031838922
  C        -2.4422856319        9.5150628249        8.8498632836
  H         2.6548544120       10.4820786560        6.0886714787
  H         0.2806111411       10.9943384371        6.0695895575
  H        -0.2634500944        8.5429109684        9.6569326154
  H         2.1319268830        7.9875289493        9.6057441097
  H         4.9212682376       11.3035116097        8.7455166434
  H         3.9872093717       11.6032754297        7.2481644098
  H         5.7684627836       11.7837873163        7.2457476678
  H         6.8007199136        8.2598010515        7.5250718584
  H         7.2940373356        9.9842815452        7.3441014520
  H         6.5927707902        9.3939778775        8.8974020067
  H         5.3304056705        8.4377817098        5.4602050193
  H         4.2424017963        9.8356798699        5.2204131884
  H         6.0205359984       10.0889114025        5.3058635194
  H        -2.0005568670       10.5132192827        5.7926343495
  H        -3.1983509253       11.0842905682        6.9818635635
  H        -1.6346540696       11.9616682774        6.8033394015
  H        -3.4787443625        9.8424642798        8.6608288455
  H        -2.4238079641        8.4053306323        8.8338084878
  H        -2.1553224189        9.8395814269        9.8733870608
  S        35.8652830944       11.1838356052       11.5473135096
  N        41.8777415337       14.0004834442       10.8807523291
  C        36.2797710747       12.6827845833       10.8970248468
  C        35.1748097256       13.5923728110       10.2955084767
  C        37.6975215136       13.0880316010       10.8920605400
  C        38.2820949379       13.9624154710        9.9233994894
  C        39.6486312561       14.2535209185        9.9023721539
  C        40.5347657011       13.7158140012       10.8910824411
  C        39.9577085867       12.8647349827       11.8918483107
  C        38.5988507015       12.5561122807       11.8682626366
  C        35.3921059135       15.0805941021       10.6724155976
  C        33.7760736879       13.2021540499       10.8233146324
  C        35.1470601753       13.4048085477        8.7507805676
  C        42.4358139297       14.8624336249        9.8402754035
  C        42.7618988589       13.4169216002       11.8866020862
  H        37.6670502679       14.3802130778        9.1180711011
  H        40.0408151774       14.8958464568        9.1037972587
  H        40.5814853273       12.4436865794       12.6910307253
  H        38.1869838174       11.8845820513       12.6347515000
  H        35.3990970389       15.2037883718       11.7752569552
  H        36.3331600482       15.5035969857       10.2778324479
  H        34.5519251499       15.6843893934       10.2756178231
  H        33.5192745276       12.1604026522       10.5549743916
  H        33.0258881107       13.8848863853       10.3738964031
  H        33.7273629737       13.2946872189       11.9271596411
  H        34.9892767270       12.3383812786        8.4898364026
  H        36.0776731582       13.7360327432        8.2500389599
  H        34.2995984229       13.9897197476        8.3354827325
  H        42.3185568544       14.4073835356        8.8333756223
  H        43.5178180437       14.9863577876       10.0175532864
  H        41.9558737262       15.8648486118        9.8321834091
  H        43.7982834027       13.7438872273       11.6962762741
  H        42.7409975355       12.3073686772       11.8617462621
  H        42.4798365169       13.7341277913       12.9136590890
  S        44.7741050014       12.2183884660        8.5189531324
  N        38.7598342321        9.4137731415        7.8364277316
  C        44.3600188988       10.7198004825        7.8674985528
  C        45.4652002719        9.8107059603        7.2658797495
  C        42.9423280376       10.3147477874        7.8612110853
  C        42.3585547288        9.4405532434        6.8918508146
  C        40.9917306699        9.1519623064        6.8675962749
  C        40.1038956207        9.6925413168        7.8530329990
  C        40.6807588287       10.5399386068        8.8573160004
  C        42.0400566965       10.8462582995        8.8368522300
  C        45.2481189850        8.3224085999        7.6427077469
  C        46.8639195419       10.2009760544        7.7935705631
  C        45.4929331370        9.9983091120        5.7211606800
  C        38.2034058040        8.5424526401        6.8032915152
  C        37.8777127900        9.9877686800        8.8498063064
  H        42.9748631865        9.0205427345        6.0886702249
  H        40.6005573381        8.5084036515        6.0695494358
  H        40.0566101522       10.9597494410        9.6569849067
  H        42.4520159533       11.5150979573        9.6057806084
  H        45.2411082590        8.1991289927        8.7455412279
  H        44.3070811999        7.8993669510        7.2481634465
  H        46.0883323034        7.7187190694        7.2458209399
  H        47.1207355048       11.2427154641        7.5251750620
  H        47.6140476668        9.5182351851        7.3440437709
  H        46.9127847496       10.1083988708        8.8974025837
  H        45.6507074068       11.0647392624        5.4601948551
  H        44.5623382670        9.6671288020        5.2203920953
  H        46.3404159615        9.4134337019        5.3058275710
  H        38.3193683280        8.9892909287        5.7926844585
  H        37.1216887907        8.4182606046        6.9820524631
  H        38.6854509670        7.5409753828        6.8035340391
  H        36.8412450502        9.6604339284        8.6607234904
  H        37.8962677228       11.0975010061        8.8337028603
  H        38.1646074060        9.6632876517        9.8733600090
  S        49.3053705483       16.1195887048       11.5473796175
  N        55.3176610469       13.3022515180       10.8810832334
  C        49.7198125209       14.6206479130       10.8970462339
  C        48.6147996693       13.7111187960       10.2955215293
  C        51.1375552630       14.2153601350       10.8920526057
  C        51.7221304211       13.3409575324        9.9234031541
  C        53.0885950854       13.0497062842        9.9024090211
  C        53.9747846039       13.5872797742       10.8912222970
  C        53.3977293332       14.4385131975       11.8918422785
  C        52.0389704889       14.7472722409       11.8682435407
  C        48.8319729927       12.2228670080       10.6723933677
  C        47.2160805416       14.1014370513       10.8233102439
  C        48.5870859154       13.8986854835        8.7507923814
  C        55.8758244426       12.4407980065        9.8402414913
  C        56.2018844241       13.8860869679       11.8867425767
  H        51.1070424531       12.9232283512        9.1180329732
  H        53.4807595532       12.4073620813        9.1038468992
  H        54.0215772727       14.8596097008       12.6910137599
  H        51.6271209575       15.4188771980       12.6346959321
  H        48.8389547219       12.0996136988       11.7752296890
  H        49.7729854106       11.7997863877       10.2777842088
  H        47.9917328988       11.6191718273       10.2755641597
  H        46.9593105648       15.1431703131       10.5548737096
  H        46.4658642262       13.4186939399       10.3739580711
  H        47.1673750729       14.0090128639       11.9271633307
  H        48.4295851202       14.9651545313        8.4898389148
  H        49.5176117183       13.5672009264        8.2500578293
  H        47.7394717237       13.3139899048        8.3354975331
  H        55.7584092699       12.8962223842        8.8335288307
  H        56.9578558352       12.3169850324       10.0173876512
  H        55.3960538653       11.4383085232        9.8317964276
  H        57.2382696442       13.5591211765       11.6964335165
  H        56.1809340299       14.9956377429       11.8616571648
  H        55.9198911038       13.5690718334       12.9138739821
  S        31.3340387010        7.2842232715        8.5190112651
  N        25.3198204151       10.0889391375        7.8364058566
  C        30.9199841159        8.7828043878        7.8675169333
  C        32.0252053693        9.6918543588        7.2658966119
  C        29.5022884930        9.1878788180        7.8611981237
  C        28.9185843335       10.0620730677        6.8918559950
  C        27.5517006379       10.3507512083        6.8675745379
  C        26.6638685158        9.8101343792        7.8530266862
  C        27.2406885092        8.9627294369        8.8572893305
  C        28.6000337114        8.6563473722        8.8368386315
  C        31.8082304171       11.1801746377        7.6426932184
  C        33.4239111632        9.3015095900        7.7935658322
  C        32.0529072037        9.5042473879        5.7211808088
  C        24.7633800345       10.9601514194        6.8031821727
  C        24.4377049581        9.5150605984        8.8498651656
  H        29.5348627983       10.4820849295        6.0886649678
  H        27.1606043689       10.9943433845        6.0695817821
  H        26.6165426021        8.5429056187        9.6569429720
  H        29.0119345491        7.9875211036        9.6057536710
  H        31.8012741827       11.3035126354        8.7455201702
  H        30.8672128821       11.6032780322        7.2481634506
  H        32.6484711945       11.7837873813        7.2457466917
  H        33.6807226067        8.2597973614        7.5250701829
  H        34.1740421383        9.9842820123        7.3440967722
  H        33.4727774146        9.3939785923        8.8974032053
  H        32.2104093719        8.4377790214        5.4602053381
  H        31.1223993785        9.8356790955        5.2204136752
  H        32.9005382817       10.0889147623        5.3058625866
  H        24.8794455196       10.5132184966        5.7926326561
  H        23.6816492145       11.0842913871        6.9818598008
  H        25.2453499144       11.9616681099        6.8033422064
  H        23.4012523576        9.8424603327        8.6608285714
  H        24.4561908262        8.4053288816        8.8338102060
  H        24.7246744451        9.8395818604        9.8733863571
    1088
 i =       25, E =     -3369.1934525198
  S         8.9849252943        3.3834708215        5.4872810120
  N        14.9983435215        6.1992236417        4.8211141071
  C         9.3992883110        4.8822667289        4.8369099695
  C         8.2944771049        5.7912346879        4.2357357767
  C        10.8169233195        5.2868845317        4.8315236619
  C        11.4028345680        6.1610297124        3.8631138000
  C        12.7695128422        6.4521972372        3.8428122864
  C        13.6552978893        5.9145760527        4.8310600133
  C        13.0772208588        5.0636938449        5.8314700537
  C        11.7184010998        4.7555654504        5.8074425045
  C         8.5120111927        7.2789806005        4.6126663228
  C         6.8957561016        5.4014772742        4.7632875780
  C         8.2668137526        5.6035254401        2.6914128798
  C        15.5560794093        7.0622846516        3.7811918086
  C        15.8827906911        5.6150940882        5.8263271111
  H        10.7888902439        6.5781575346        3.0578122912
  H        13.1608845032        7.0950163261        3.0442741210
  H        13.7006627646        4.6438032532        6.6314156331
  H        11.3061852316        4.0848708849        6.5742472052
  H         8.5177994909        7.4013656799        5.7154316769
  H         9.4533669920        7.7023865096        4.2193120619
  H         7.6729344846        7.8833318255        4.2147008637
  H         6.6366617371        4.3604449670        4.4947487577
  H         6.1467628886        6.0846547237        4.3132987247
  H         6.8453035588        5.4941725231        5.8669687032
  H         8.1091418508        4.5371367565        2.4313370750
  H         9.1971955923        5.9346525071        2.1903309903
  H         7.4196418571        6.1882034551        2.2754004715
  H        15.4395838461        6.6081642467        2.7737830010
  H        16.6380831086        7.1858384649        3.9590964134
  H        15.0761532242        8.0647572253        3.7739062780
  H        16.9190058388        5.9414278678        5.6347660300
  H        15.8627554665        4.5054554884        5.8015903557
  H        15.6022140122        5.9323217101        6.8538827691
  S        17.8944328644        4.4166476359        2.4591144320
  N        11.8791956235        1.6129502662        1.7765672696
  C        17.4804652931        2.9182748357        1.8074370388
  C        18.5855214882        2.0098356783        1.2061319751
  C        16.0628781420        2.5138711706        1.8005772502
  C        15.4778301831        1.6400394334        0.8314401030
  C        14.1108092137        1.3514857583        0.8076767877
  C        13.2232844633        1.8919209637        1.7927017225
  C        13.8011019148        2.7391548171        2.7965993739
  C        15.1604079301        3.0448513283        2.7758840284
  C        18.3682339201        0.5220110724        1.5829853233
  C        19.9842210754        2.3996692920        1.7335623614
  C        18.6131735037        2.1975974797       -0.3381770524
  C        11.3231597170        0.7405405368        0.7439811419
  C        10.9967500097        2.1874931773        2.7893110431
  H        16.0931160450        1.2204914702        0.0284248556
  H        13.7204779384        0.7075739285        0.0095942669
  H        13.1772148397        3.1578978014        3.5969336714
  H        15.5726927509        3.7125925240        3.5453140696
  H        18.3624376711        0.3995370299        2.6857408582
  H        17.4268986815        0.0985393786        1.1896967553
  H        19.2073399192       -0.0822293670        1.1849324167
  H        20.2433265191        3.4406875148        1.4649717767
  H        20.7331718213        1.7164947203        1.2834693745
  H        20.0348495451        2.3069345522        2.8372258639
  H        18.7708481783        3.2639867240       -0.5982611863
  H        17.6828160265        1.8665316597       -0.8393018170
  H        19.4603672454        1.6129669848       -0.7542280911
  H        11.4386215640        1.1864709432       -0.2670762087
  H        10.2413970620        0.6168997277        0.9231871382
  H        11.8050403318       -0.2610570032        0.7450890838
  H         9.9604017623        1.8610049199        2.5988259800
  H        11.0146311533        3.2973027123        2.7734102869
  H        11.2819257999        1.8628779081        3.8134193203
  S        22.4250206175        8.3179506841        5.4873452730
  N        28.4383393914        5.5014973632        4.8214215119
  C        22.8393394587        6.8191680601        4.8369275245
  C        21.7344745094        5.9102625380        4.2357453286
  C        24.2570133386        6.4144537998        4.8314632699
  C        24.8426651057        5.5404174748        3.8631494367
  C        26.2096942674        5.2489419744        3.8428076280
  C        27.0951627383        5.7865913385        4.8312618796
  C        26.5174576503        6.6374634601        5.8314375299
  C        25.1583302299        6.9458923243        5.8074743779
  C        21.9518741731        4.4224905613        4.6126463629
  C        20.3357672265        6.3001134378        4.7632826830
  C        21.7068386901        6.0979706903        2.6914274850
  C        28.9960992912        4.6389460791        3.7811642977
  C        29.3227845447        6.0859324046        5.8264828747
  H        24.2289182905        5.1232991199        3.0577861838
  H        26.6008030406        4.6062102149        3.0443790490
  H        27.1407407048        7.0574887910        6.6313923758
  H        24.7463533573        7.6165491151        6.5741566123
  H        21.9576476448        4.3000468210        5.7154029977
  H        22.8931883230        3.9990054987        4.2192696952
  H        21.1127462727        3.8182348450        4.2146489874
  H        20.0766952395        7.3411247590        4.4946522100
  H        19.5867471240        5.6169257590        4.3133592247
  H        20.2853109098        6.2075206533        5.8669672816
  H        21.5494426323        7.1643936288        2.4313354907
  H        22.6371361664        5.7665912279        2.1903503286
  H        20.8595282933        5.5134999447        2.2754161885
  H        28.8794405112        5.0934430985        2.7739327471
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  C        48.6144707570       13.7112602681       10.2957438662
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  C        53.3971001944       14.4385481402       11.8914362393
  C        52.0386619369       14.7467991136       11.8674503113
  C        48.8318804747       12.2234854387       10.6726458802
  C        47.2157623274       14.1011150413       10.8232844356
  C        48.5868424394       13.8989711441        8.7514176026
  C        55.8761031457       12.4399552922        9.8411819264
  C        56.2027810753       13.8869183736       11.8864704177
  H        51.1088755239       12.9242800758        9.1177425031
  H        53.4808379660       12.4071783415        9.1043470268
  H        54.0207985010       14.8585068707       12.6914373579
  H        51.6263143889       15.4176025208       12.6342158027
  H        48.8376532804       12.1010478394       11.7754182684
  H        49.7732074330       11.8000031127       10.2792641488
  H        47.9927426162       11.6192270013       10.2746435409
  H        46.9566951392       15.1421379230       10.5546488537
  H        46.4667406496       13.4179161228       10.3733576255
  H        47.1653197183       14.0085193274       11.9269826742
  H        48.4294430781       14.9654090802        8.4913319540
  H        49.5171465537       13.5675858896        8.2503412607
  H        47.7395166659       13.3144948370        8.3354125611
  H        55.7594444889       12.8944440391        8.8339316070
  H        56.9581260986       12.3164864482       10.0189391072
  H        55.3963263027       11.4373919231        9.8335210664
  H        57.2390009347       13.5605737034       11.6949243341
  H        56.1827051222       14.9965555843       11.8614977730
  H        55.9222765481       13.5698898300       12.9141037100
  S        31.3343709272        7.2849484643        8.5191764885
  N        25.3192334588       10.0887492985        7.8365039471
  C        30.9204351627        8.7833141330        7.8674585025
  C        32.0255287600        9.6917164485        7.2661446004
  C        29.5028775390        9.1877773415        7.8605134043
  C        28.9177706113       10.0615701622        6.8914758620
  C        27.5508944624       10.3502436086        6.8676004626
  C        26.6631432377        9.8097161285        7.8527534673
  C        27.2412047732        8.9625173402        8.8565158651
  C        28.6002160896        8.6567739390        8.8358988024
  C        31.8083451595       11.1795670778        7.6429738380
  C        33.4242235499        9.3018156927        7.7935578296
  C        32.0531487048        9.5039564379        5.7218330444
  C        24.7631322486       10.9610457247        6.8038849454
  C        24.4367527176        9.5143170567        8.8493709635
  H        29.5331438995       10.4811427894        6.0883945170
  H        27.1605296997       10.9941783417        6.0696505429
  H        26.6171111647        8.5437363185        9.6569266958
  H        29.0126356847        7.9890129747        9.6053229383
  H        31.8026067966       11.3020919058        8.7457340130
  H        30.8670191839       11.6030946995        7.2496975927
  H        32.6474835947       11.7837347533        7.2448556411
  H        33.6833243798        8.2608136425        7.5248701853
  H        34.1731762690        9.9850300673        7.3435165683
  H        33.4748454953        9.3944538730        8.8972368378
  H        32.2105567938        8.4375210240        5.4617375524
  H        31.1228714999        9.8352762662        5.2207125361
  H        32.9004972719       10.0883899509        5.3058042989
  H        24.8786996951       10.5150446455        5.7928551516
  H        23.6813679765       11.0846484373        6.9830000031
  H        25.2449587680       11.9626877993        6.8049138032
  H        23.4004188949        9.8408846394        8.6589256619
  H        24.4545475707        8.4045157583        8.8335258155
  H        24.7220119145        9.8389831667        9.8734299386
    1088
 i =       26, E =     -3369.1938505362
  S         8.9844548179        3.3841747659        5.4875333576
  N        14.9990733585        6.1988064394        4.8216518814
  C         9.3992231340        4.8824060211        4.8368312421
  C         8.2945587400        5.7903899129        4.2361371076
  C        10.8168921451        5.2871520974        4.8306039100
  C        11.4038007829        6.1606788479        3.8626035167
  C        12.7701983761        6.4516973428        3.8428420372
  C        13.6558733491        5.9141510612        4.8309186062
  C        13.0767989371        5.0635142703        5.8311749393
  C        11.7176347262        4.7560151693        5.8066007855
  C         8.5120314765        7.2782285885        4.6128544087
  C         6.8949799925        5.4020223545        4.7631237966
  C         8.2666389413        5.6032643984        2.6921198357
  C        15.5566709048        7.0634080640        3.7830188670
  C        15.8842862822        5.6138304912        5.8258403553
  H        10.7910051613        6.5776461754        3.0566497308
  H        13.1608318378        7.0950907576        3.0445171764
  H        13.6994515710        4.6449493734        6.6323083540
  H        11.3048990200        4.0865125635        6.5741742619
  H         8.5158963472        7.3996174487        5.7158665097
  H         9.4541613660        7.7022380101        4.2216920098
  H         7.6739887985        7.8834167673        4.2132356996
  H         6.6331066126        4.3616875681        4.4945363622
  H         6.1476743732        6.0864462374        4.3120723234
  H         6.8425932879        5.4947154666        5.8668259137
  H         8.1089357384        4.5366238324        2.4335573110
  H         9.1966043996        5.9340323134        2.1904687657
  H         7.4194858374        6.1876203069        2.2755526802
  H        15.4408716381        6.6109906362        2.7749234961
  H        16.6383215245        7.1866206042        3.9615748043
  H        15.0767468368        8.0657594862        3.7764749746
  H        16.9204985682        5.9395514168        5.6323693822
  H        15.8648133725        4.5040423444        5.8013060064
  H        15.6058203606        5.9309657754        6.8541179801
  S        17.8948594801        4.4157713669        2.4596701543
  N        11.8784254962        1.6131370948        1.7767998115
  C        17.4805168025        2.9180625023        1.8074423633
  C        18.5854249181        2.0106723212        1.2065750908
  C        16.0628779380        2.5136143871        1.7995441724
  C        15.4768906701        1.6404958450        0.8306800285
  C        14.1100760421        1.3522507887        0.8071952129
  C        13.2226450230        1.8925335122        1.7921629980
  C        13.8013383790        2.7395405601        2.7957777550
  C        15.1609880172        3.0444626919        2.7748426900
  C        18.3682374054        0.5227479666        1.5832230600
  C        19.9849856716        2.3991472946        1.7334282967
  C        18.6133398505        2.1978680805       -0.3374193119
  C        11.3226057477        0.7392991551        0.7454612641
  C        10.9951685834        2.1885698944        2.7885025161
  H        16.0911474208        1.2208996398        0.0272428881
  H        13.7205210159        0.7080158336        0.0091751864
  H        13.1781057378        3.1571589984        3.5971651176
  H        15.5738013430        3.7107126308        3.5452710116
  H        18.3643901925        0.4012664961        2.6862361166
  H        17.4261233674        0.0986301337        1.1921521037
  H        19.2063290916       -0.0823370347        1.1835034001
  H        20.2468520343        3.4394872493        1.4647887589
  H        20.7322798441        1.7147440137        1.2822637332
  H        20.0375748879        2.3064195820        2.8371198283
  H        18.7710600241        3.2645231817       -0.5959767030
  H        17.6834108461        1.8671776410       -0.8391518027
  H        19.4605408116        1.6135718773       -0.7540391570
  H        11.4378230802        1.1836255149       -0.2661505417
  H        10.2411524490        0.6162907943        0.9250411601
  H        11.8042311929       -0.2623262228        0.7473367962
  H         9.9587780022        1.8630326188        2.5958398529
  H        11.0128308282        3.2984965110        2.7728573580
  H        11.2778124405        1.8639272272        3.8134379045
  S        22.4245484763        8.3172918461        5.4876073781
  N        28.4388689461        5.5019397486        4.8219426737
  C        22.8393076604        6.8190069092        4.8368433303
  C        21.7345414860        5.9111006766        4.2361341210
  C        24.2570169732        6.4142018378        4.8305528483
  C        24.8435831338        5.5407808176        3.8626421235
  C        26.2104053154        5.2493646245        3.8427605265
  C        27.0959999365        5.7870097743        4.8312384789
  C        26.5170156264        6.6376008076        5.8311194791
  C        25.1575743703        6.9454194856        5.8066298784
  C        21.9519069175        4.4232589450        4.6128364549
  C        20.3349951842        6.2995712569        4.7631183130
  C        21.7066716287        6.0982296101        2.6921319083
  C        28.9966847187        4.6378125716        3.7829883753
  C        29.3242665968        6.0872108955        5.8260108521
  H        24.2310335015        5.1238185114        3.0566008769
  H        26.6007322923        4.6061376601        3.0446823835
  H        27.1395275102        7.0563199582        6.6322776320
  H        24.7450586931        7.6149195785        6.5741008537
  H        21.9557409861        4.3018137478        5.7158536583
  H        22.8939997202        3.9991689096        4.2216533186
  H        21.1138008715        3.8181472112        4.2131800003
  H        20.0731348521        7.3398987813        4.4944418761
  H        19.5876566682        5.6151215496        4.3121235885
  H        20.2826015987        6.2069650742        5.8668393879
  H        21.5492261569        7.1649251460        2.4335443295
  H        22.6365555302        5.7672170383        2.1904778304
  H        20.8593677579        5.5140686166        2.2755674369
  H        28.8807477038        5.0905905928        2.7751256897
  H        30.0783187582        4.5146874165        3.9614245501
  H        28.5169316119        3.6354369988        3.7760929138
  H        30.3604610879        5.7614496832        5.6325326502
  H        29.3047810087        7.1969203012        5.8012082843
  H        29.0459029653        5.7702805495        6.8543004489
  S         4.4547862354       -0.5151755621        2.4597198605
  N        -1.5615810194        2.2875402760        1.7766928188
  C         4.0404547755        0.9825250777        1.8074532474
  C         5.1454273067        1.8898682712        1.2065892459
  C         2.6229030261        1.3870035110        1.7994873488
  C         2.0367879036        2.2601130682        0.8307063609
  C         0.6701343073        2.5484285408        0.8071674413
  C        -0.2173714916        2.0079923318        1.7923113755
  C         0.3614859612        1.1612295655        2.7955310783
  C         1.7206978642        0.8561901678        2.7748746110
  C         4.9283318313        3.3778261284        1.5832167991
  C         6.5449778883        1.5013410252        1.7334271341
  C         5.1733081652        1.7026838591       -0.3374223528
  C        -2.1174035530        3.1612989032        0.7453133005
  C        -2.4448093695        1.7121865257        2.7885955530
  H         2.6511665285        2.6797154470        0.0272300577
  H         0.2805926883        3.1927336508        0.0092616088
  H        -0.2619996933        0.7434649921        3.5971614492
  H         2.1337485106        0.1899145680        3.5452831893
  H         4.9245572186        3.4993413069        2.6862042210
  H         3.9862571020        3.8019746582        1.1921704417
  H         5.7664432342        3.9828235141        1.1834362116
  H         6.8068535648        0.4610287858        1.4647006787
  H         7.2922706720        2.1857756195        1.2823217276
  H         6.5975629691        1.5939783344        2.8371141845
  H         5.3307708637        0.6360027151       -0.5959904393
  H         4.2434851415        2.0336175558       -0.8391321023
  H         6.0206523336        2.2867823329       -0.7540041569
  H        -2.0021227209        2.7169338786       -0.2661713767
  H        -3.1988264261        3.2842431965        0.9248604217
  H        -1.6358665353        4.1628725492        0.7471877442
  H        -3.4811601141        2.0378391487        2.5959360562
  H        -2.4272758994        0.6023613240        2.7729874285
  H        -2.1620986511        2.0369065848        3.8133788307
  S        35.8644628918        3.3842126502        5.4875146700
  N        41.8791642891        6.1988109030        4.8216391492
  C        36.2792672995        4.8823775191        4.8368403829
  C        35.1745501366        5.7903927312        4.2361474229
  C        37.6968000515        5.2871252283        4.8306131351
  C        38.2841387279        6.1607304019        3.8626241320
  C        39.6499699915        6.4515331667        3.8429956928
  C        40.5357793262        5.9141178338        4.8309311073
  C        39.9564793816        5.0635500609        5.8310175142
  C        38.5980073929        4.7561435007        5.8065596695
  C        35.3920387976        7.2782556805        4.6128588163
  C        33.7749725872        5.4020280725        4.7631276339
  C        35.1466392619        5.6032569845        2.6920888827
  C        42.4366513183        7.0634391150        3.7829577402
  C        42.7642851562        5.6137810933        5.8259032045
  H        37.6709870598        6.5776533277        3.0566355032
  H        40.0408597001        7.0951124838        3.0444855803
  H        40.5794869392        4.6449306669        6.6323379449
  H        38.1848782279        4.0864929863        6.5741981371
  H        35.3958951461        7.3996162724        5.7158245737
  H        36.3341217291        7.7022255029        4.2217093596
  H        34.5540187672        7.8833966158        4.2132501216
  H        33.5131147993        4.3617198732        4.4945448407
  H        33.0277012614        6.0864230545        4.3120906637
  H        33.7225974188        5.4947097035        5.8667887281
  H        34.9889410968        4.5366660539        2.4335648628
  H        36.0765725679        5.9340166704        2.1904875364
  H        34.2995197666        6.1876023887        2.2755637235
  H        42.3208949950        6.6110289876        2.7749938697
  H        43.5182787630        7.1866123968        3.9615682150
  H        41.9567933958        8.0656820103        3.7764804424
  H        43.8004577520        5.9395337989        5.6323727963
  H        42.7448309176        4.5041249679        5.8013120620
  H        42.4858560873        5.9309454572        6.8540386500
  S        44.7748480805        4.4156934944        2.4596327975
  N        38.7582385469        1.6130927102        1.7767928836
  C        44.3604845993        2.9181319193        1.8074608428
  C        45.4654302548        2.0106771051        1.2065998516
  C        42.9430965434        2.5136506009        1.7995298357
  C        42.3562892935        1.6404071778        0.8307227337
  C        40.9905947729        1.3524981242        0.8074031859
  C        40.1028309449        1.8925675250        1.7921749870
  C        40.6819783134        2.7395330488        2.7955653316
  C        42.0403259969        3.0442569798        2.7747966376
  C        45.2482376905        0.5227037174        1.5832319046
  C        46.8650114585        2.3991398467        1.7334337700
  C        45.4933536090        2.1978837301       -0.3374684401
  C        38.2026384733        0.7392615331        0.7454004232
  C        37.8751850279        2.1886012120        2.7885571531
  H        42.9712021315        1.2208916849        0.0272146664
  H        40.6004778379        0.7079511789        0.0091014812
  H        40.0580272093        3.1572001088        3.5972507738
  H        42.4538494298        3.7107552666        3.5453129800
  H        45.2443898529        0.4012714497        2.6861645809
  H        44.3061893696        0.0986574024        1.1921813665
  H        46.0862727303       -0.0823030786        1.1835335661
  H        47.1268451919        3.4394296094        1.4648064422
  H        47.6122474580        1.7147889193        1.2822911675
  H        46.9175808528        2.3064261631        2.8370504941
  H        45.6510486708        3.2644514495       -0.5959645547
  H        44.5634742649        1.8671964630       -0.8391229194
  H        46.3404947695        1.6136108684       -0.7540195530
  H        38.3178191851        1.1836004873       -0.2660906496
  H        37.1211919450        0.6162991476        0.9250415297
  H        38.6842028895       -0.2622685104        0.7473359546
  H        36.8388217731        1.8630372652        2.5958417799
  H        37.8928364917        3.2984382539        2.7728512361
  H        38.1578040266        1.8639448562        3.8133827336
  S        49.3045733394        8.3172007961        5.4875657312
  N        55.3191281600        5.5018719398        4.8219413665
  C        49.7193186339        6.8190954603        4.8368659859
  C        48.6145532696        5.9111060841        4.2361567669
  C        51.1368230640        6.4142292666        4.8305310318
  C        51.7240841073        5.5407146783        3.8626861113
  C        53.0899398080        5.2495412063        3.8428831842
  C        53.9757702288        5.7870613665        4.8312487913
  C        53.3964348663        6.6376374540        5.8309718330
  C        52.0381540205        6.9452384127        5.8065870988
  C        48.8319047350        4.4232202865        4.6128431151
  C        47.2149784717        6.2995678555        4.7631273154
  C        48.5866546687        6.0982495599        2.6920883043
  C        55.8766798292        4.6377954571        3.7829737971
  C        56.2042607020        6.0872063590        5.8260169027
  H        51.1110055392        5.1238164056        3.0565844673
  H        53.4807812218        4.6060761404        3.0446107277
  H        54.0196194345        7.0563655985        6.6323711784
  H        51.6250297389        7.6149497466        6.5741325442
  H        48.8357476069        4.3018181330        5.7157866576
  H        49.7739522365        3.9991916008        4.2216774293
  H        47.9938635414        3.8181782084        4.2132077647
  H        46.9531478443        7.3398355321        4.4944607475
  H        46.4676966934        5.6151621124        4.3121565848
  H        47.1626087850        6.2069734705        5.8667709322
  H        48.4292411303        7.1648528268        2.4335550602
  H        49.5165049862        5.7672332506        2.1905002038
  H        47.7394173556        5.5141054866        2.2755846438
  H        55.7607454510        5.0906028501        2.7751185262
  H        56.9583429254        4.5146871481        3.9614371561
  H        55.3969271177        3.6354255952        3.7760933672
  H        57.2404809436        5.7614341388        5.6325269692
  H        56.1847726814        7.1969446116        5.8012002857
  H        55.9258891094        5.7702734799        6.8543227258
  S        31.3347766565       -0.5151194099        2.4596996768
  N        25.3182830893        2.2875676934        1.7766922863
  C        30.9204703639        0.9824715636        1.8074728693
  C        32.0254217637        1.8898703453        1.2066015660
  C        29.5029844486        1.3870151702        1.7994548332
  C        28.9166201353        2.2601175266        0.8307484939
  C        27.5503484334        2.5483985094        0.8071557018
  C        26.6627134828        2.0079797904        1.7922996526
  C        27.2417078275        1.1611621873        2.7955413003
  C        28.6005193009        0.8562475978        2.7748616816
  C        31.8083531680        3.3778430972        1.5832191733
  C        33.4249971523        1.5013398019        1.7334296479
  C        32.0533299145        1.7026711284       -0.3374398417
  C        24.7625786899        3.1612856153        0.7453415921
  C        24.4351728590        1.7122177856        2.7885571310
  H        29.5311707092        2.6797203184        0.0272283955
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  H        19.4605407135        9.4145721609        5.3059603051
  H        11.4378223744        8.9846239085        5.7938529793
  H        10.2411542664        8.4172917758        6.9850415203
  H        11.8042291888        7.5386780432        6.8073372009
  H         9.9587828538        9.6640343330        8.6558403025
  H        11.0128312912       11.0994979675        8.8328569313
  H        11.2778119106        9.6649277084        9.8734348791
  S        22.4245483322       16.1182917655       11.5476074171
  N        28.4388679451       13.3029366458       10.8819389115
  C        22.8393099916       14.6200067102       10.8968434745
  C        21.7345399126       13.7120994179       10.2961336138
  C        24.2570247139       14.2152033867       10.8905566749
  C        24.8435568374       13.3417884938        9.9226449236
  C        26.2104240898       13.0503497970        9.9027447105
  C        27.0960035193       13.5880196354       10.8912519194
  C        26.5170175034       14.4385997893       11.8911190602
  C        25.1575681602       14.7464147684       11.8666214649
  C        21.9519071202       12.2242600998       10.6728362575
  C        20.3349964953       14.1005718495       10.8231188340
  C        21.7066724853       13.8992298366        8.7521324090
  C        28.9966865932       12.4388151358        9.8429926333
  C        29.3242631784       13.8882145989       11.8860090178
  H        24.2310357977       12.9248188233        9.1166018380
  H        26.6007290526       12.4071417977        9.1046869860
  H        27.1395270475       14.8573199037       12.6922770090
  H        24.7450578588       15.4159211841       12.6341028582
  H        21.9557410418       12.1028136707       11.7758539870
  H        22.8940003316       11.8001686683       10.2816529722
  H        21.1138003896       11.6191468658       10.2731794542
  H        20.0731344502       15.1408993623       10.5544416866
  H        19.5876556974       13.4161201893       10.3721228726
  H        20.2826016173       14.0079650505       11.9268398316
  H        21.5492260589       14.9659256516        8.4935440318
  H        22.6365556358       13.5682169192        8.2504774823
  H        20.8593669825       13.3150681388        8.3355671444
  H        28.8807471565       12.8915917646        8.8351227073
  H        30.0783198866       12.3156867362       10.0214241632
  H        28.5169301219       11.4364338055        9.8360928807
  H        30.3604644080       13.5624487259       11.6925319780
  H        29.3047811360       14.9979191304       11.8612084645
  H        29.0459025182       13.5712799196       12.9143025933
  S         4.4547860686        7.2858233983        8.5197194674
  N        -1.5615689138       10.0885401693        7.8366890214
  C         4.0404590654        8.7835213021        7.8674551005
  C         5.1454295987        9.6908712384        7.2665869449
  C         2.6228920682        9.1880067165        7.8594868965
  C         2.0368160272       10.0611091439        6.8907039474
  C         0.6701090496       10.3494431194        6.8671535128
  C        -0.2173814330        9.8089857488        7.8523235519
  C         0.3614712114        8.9622355886        8.8555275161
  C         1.7207138256        8.6571817143        8.8348800000
  C         4.9283333764       11.1788244734        7.6432164700
  C         6.5449807318        9.3023394363        7.7934265972
  C         5.1733110538        9.5036813595        5.7225769830
  C        -2.1174056195       10.9622997031        6.8053138572
  C        -2.4448099288        9.5131869638        8.8485958527
  H         2.6511636852       10.4807144000        6.0872320645
  H         0.2805962706       10.9937287437        6.0692675277
  H        -0.2619987135        8.5444656154        9.6571604395
  H         2.1337468072        7.9909170826        9.6052799808
  H         4.9245572265       11.3003414854        8.7462066129
  H         3.9862541191       11.6029757572        7.2521691503
  H         5.7664444425       11.7838241547        7.2434355510
  H         6.8068527693        8.2620312270        7.5247011113
  H         7.2922689613        9.9867745810        7.3423224583
  H         6.5975627882        9.3949782041        8.8971135812
  H         5.3307703669        8.4370046609        5.4640102061
  H         4.2434831989        9.8346181276        5.2208670663
  H         6.0206515865       10.0877821098        5.3059963840
  H        -2.0021229340       10.5179342089        5.7938292331
  H        -3.1988244021       11.0852429456        6.9848598112
  H        -1.6358671204       11.9638713362        6.8071878244
  H        -3.4811592618        9.8388387363        8.6559359930
  H        -2.4272759519        8.4033610179        8.8329876852
  H        -2.1620989146        9.8379066052        9.8733785457
  S        35.8644617553       11.1852109580       11.5475165546
  N        41.8791576337       13.9998065748       10.8816422666
  C        36.2792709455       12.6833801446       10.8968401034
  C        35.1745494830       13.5913933203       10.2961472295
  C        37.6968047507       13.0881235816       10.8906159894
  C        38.2841280494       13.9617294153        9.9226218444
  C        39.6499808550       14.2525318616        9.9029998194
  C        40.5357821841       13.7151271722       10.8909187352
  C        39.9565011845       12.8645457709       11.8910305791
  C        38.5979841616       12.5571408759       11.8665552976
  C        35.3920391255       15.0792556817       10.6728583046
  C        33.7749734539       13.2030282513       10.8231269875
  C        35.1466403985       13.4042571092        8.7520892692
  C        42.4366501894       14.8644393570        9.8429567797
  C        42.7642861810       13.4147814640       11.8859028666
  H        37.6709884020       14.3786526555        9.1166363221
  H        40.0408595564       14.8961121343        9.1044856706
  H        40.5794822609       12.4459336067       12.6923325213
  H        38.1848797892       11.8874941015       12.6341974108
  H        35.3958950833       15.2006163018       11.7758247530
  H        36.3341215868       15.5032252962       10.2817093551
  H        34.5540188417       15.6843966071       10.2732498556
  H        33.5131143129       12.1627186583       10.5545445210
  H        33.0277004887       13.8874239533       10.3720900242
  H        33.7225973270       13.2957098682       11.9267901002
  H        34.9889409648       12.3376650976        8.4935646937
  H        36.0765728148       13.7350164574        8.2504875851
  H        34.2995192276       13.9886027474        8.3355633864
  H        42.3208953734       14.4120296755        8.8349943067
  H        43.5182787011       14.9876122597       10.0215681040
  H        41.9567938911       15.8666813171        9.8364804034
  H        43.8004567080       13.7405331180       11.6923729636
  H        42.7448309856       12.3051256988       11.8613122048
  H        42.4858562798       13.7319453700       12.9140375708
  S        44.7748474843       12.2166939902        8.5196322635
  N        38.7582431989        9.4140927148        7.8367910893
  C        44.3604838424       10.7191329648        7.8674616999
  C        45.4654311360        9.8116763472        7.2665991375
  C        42.9430919221       10.3146485014        7.8595283416
  C        42.3563024039        9.4414118671        6.8907252402
  C        40.9905839550        9.1534899595        6.8673943079
  C        40.1028268299        9.6935703268        7.8521800903
  C        40.6819685504       10.5405316441        8.8555666289
  C        42.0403373234       10.8452603560        8.8347972883
  C        45.2482381043        8.3237043779        7.6432317642
  C        46.8650126049       10.2001400255        7.7934331567
  C        45.4933547809        9.9988844750        5.7225313881
  C        38.2026381272        8.5402610232        6.8054008998
  C        37.8751851457        9.9896013334        8.8485574906
  H        42.9712006997        9.0218919072        6.0872150129
  H        40.6004794955        8.5089542946        6.0691051074
  H        40.0580284114       10.9581988771        9.6572490275
  H        42.4538479213       11.5117537473        9.6053113008
  H        45.2443896390        8.2022715311        8.7461648542
  H        44.3061885640        7.8996572874        7.2521809019
  H        46.0862728338        7.7186970918        7.2435333170
  H        47.1268448370       11.2404286891        7.5248066461
  H        47.6122462017        9.5157897794        7.3422917616
  H        46.9175805588       10.1074264569        8.8970501237
  H        45.6510484734       11.0654508516        5.4640355904
  H        44.5634734956        9.6681964523        5.2208767173
  H        46.3404941920        9.4146112522        5.3059807952
  H        38.3178192356        8.9846006376        5.7939091259
  H        37.1211922917        8.4172994064        6.9850415964
  H        38.6842027834        7.5387319425        6.8073361546
  H        36.8388216481        9.6640372145        8.6558413949
  H        37.8928365100       11.0994387533        8.8328514312
  H        38.1578039715        9.6649447320        9.8733828129
  S        49.3045739460       16.1181956045       11.5475640138
  N        55.3191514026       13.3028654648       10.8819398518
  C        49.7193125396       14.6200982744       10.8968649742
  C        48.6145565068       13.7121096572       10.2961590597
  C        51.1368046258       14.2152312415       10.8905275096
  C        51.7241321463       13.3417057322        9.9226871722
  C        53.0898952563       13.0505571138        9.9028931845
  C        53.9757567055       13.5880685529       10.8912538905
  C        53.3963795605       14.4386376317       11.8909536589
  C        52.0382134923       14.7462256317       11.8665897285
  C        48.8319045674       12.2242189045       10.6728431253
  C        47.2149783806       14.1005665313       10.8231269142
  C        48.5866550151       13.8992492133        8.7520874161
  C        55.8766801250       12.4387962338        9.8429757004
  C        56.2042593426       13.8882073683       11.8860152941
  H        51.1110001728       12.9248151236        9.1165811019
  H        53.4807857821       12.4070694119        9.1046024194
  H        54.0196285995       14.8573716603       12.6923821296
  H        51.6250245464       15.4159543872       12.6341375174
  H        48.8357474785       12.1028181612       11.7757851369
  H        49.7739509484       11.8001921595       10.2816779345
  H        47.9938647849       11.6191786764       10.2732082258
  H        46.9531474821       15.1408352459       10.5544606665
  H        46.4676967799       13.4161627120       10.3721571547
  H        47.1626087625       14.0079735583       11.9267701948
  H        48.4292411003       14.9658520956        8.4935549397
  H        49.5165033549       13.5682337341        8.2505007797
  H        47.7394176915       13.3151060809        8.3355845151
  H        55.7607447289       12.8916043302        8.8351159098
  H        56.9583450586       12.3156866879       10.0214375766
  H        55.3969257055       11.4364231209        9.8360936430
  H        57.2404833490       13.5624332819       11.6925264297
  H        56.1847722307       14.9979459272       11.8612000437
  H        55.9258882046       13.5712725713       12.9143252852
  S        31.3347775484        7.2858735213        8.5197013948
  N        25.3183160418       10.0885623978        7.8366898202
  C        30.9204596841        8.7834734893        7.8674763261
  C        32.0254283064        9.6908776035        7.2665967392
  C        29.5029440720        9.1880229463        7.8594574981
  C        28.9167215664       10.0610900524        6.8907578167
  C        27.5502605775       10.3494418697        6.8671182558
  C        26.6626953594        9.8089776121        7.8523073303
  C        27.2416094980        8.9621657344        8.8555689322
  C        28.6006297547        8.6572270566        8.8348530630
  C        31.8083537163       11.1788397233        7.6432187760
  C        33.4249976018        9.3023377214        7.7934302091
  C        32.0533314378        9.5036705170        5.7225616435
  C        24.7625790221       10.9622845429        6.8053435341
  C        24.4351753046        9.5132156072        8.8485579216
  H        29.5311609703       10.4807186520        6.0872328780
  H        27.1605770902       10.9937426344        6.0692498396
  H        26.6179728885        8.5444518892        9.6571890881
  H        29.0137439497        7.9909175141        9.6052810393
  H        31.8045636984       11.3003416253        8.7461734650
  H        30.8662850617       11.6029695187        7.2521804599
  H        32.6464202143       11.7838045140        7.2434513114
  H        33.6868494547        8.2620668025        7.5247109430
  H        34.1722512507        9.9867494647        7.3423341705
  H        33.4775715140        9.3949741553        8.8970717413
  H        32.2107676077        8.4370442253        5.4640168984
  H        31.1235046890        9.8346083646        5.2208796777
  H        32.9006223039       10.0877646831        5.3060060355
  H        24.8778921933       10.5179048215        5.7937740945
  H        23.6811261223       11.0852487228        6.9848651056
  H        25.2441670335       11.9639218421        6.8071923936
  H        23.3987868597        9.8388504271        8.6559266846
  H        24.4527298631        8.4032862970        8.8329882855
  H        24.7179200049        9.8379269898        9.8734385177
    1088
 i =       27, E =     -3369.1941540020
  S         8.9834323674        3.3852691742        5.4885841920
  N        15.0005356300        6.1975562437        4.8230875444
  C         9.3998797325        4.8823955064        4.8365272262
  C         8.2944102423        5.7892249266        4.2369729508
  C        10.8165671729        5.2873404944        4.8287386247
  C        11.4050811401        6.1604897863        3.8603007027
  C        12.7723117864        6.4507348623        3.8424676558
  C        13.6568545712        5.9127382029        4.8310407274
  C        13.0756637603        5.0632974013        5.8304584114
  C        11.7170828781        4.7568820444        5.8056800904
  C         8.5119962324        7.2769381381        4.6136261453
  C         6.8927494406        5.4035307431        4.7626399829
  C         8.2659972403        5.6020911020        2.6934802984
  C        15.5579279920        7.0658817601        3.7875623917
  C        15.8883005711        5.6107737900        5.8246018519
  H        10.7953029974        6.5772531059        3.0533955270
  H        13.1609532659        7.0952133659        3.0445384618
  H        13.6968069347        4.6470824026        6.6347717336
  H        11.3016427844        4.0901606258        6.5744646183
  H         8.5112604039        7.3959895088        5.7167162439
  H         9.4563844964        7.7015575584        4.2275226285
  H         7.6764562450        7.8833016897        4.2099891944
  H         6.6253115460        4.3644570722        4.4939155572
  H         6.1496527079        6.0911862171        4.3090465353
  H         6.8367004889        5.4960360920        5.8663119699
  H         8.1083896019        4.5352903937        2.4384120214
  H         9.1956801264        5.9325558051        2.1906429286
  H         7.4189215608        6.1862547136        2.2763462669
  H        15.4437238736        6.6177028897        2.7779331741
  H        16.6393859117        7.1887649610        3.9676900063
  H        15.0781915643        8.0680331536        3.7828414716
  H        16.9241141801        5.9352710495        5.6266890492
  H        15.8689308024        4.5008625901        5.8004194491
  H        15.6145246365        5.9275685890        6.8544465998
  S        17.8957810425        4.4142578683        2.4614685544
  N        11.8770455537        1.6138722954        1.7776184567
  C        17.4798062010        2.9178971625        1.8073544183
  C        18.5855735620        2.0117965214        1.2075251104
  C        16.0630606963        2.5134279471        1.7974296771
  C        15.4754706192        1.6409633500        0.8278742535
  C        14.1080766531        1.3539769382        0.8057696414
  C        13.2213018842        1.8940788704        1.7910380806
  C        13.8020382876        2.7404099831        2.7940912411
  C        15.1612038844        3.0436675232        2.7733328200
  C        18.3683474827        0.5239513070        1.5841142960
  C        19.9872103992        2.3977016799        1.7330174244
  C        18.6139853850        2.1990704784       -0.3359735333
  C        11.3215227112        0.7364878829        0.7491197291
  C        10.9909672682        2.1911482052        2.7864457601
  H        16.0872312241        1.2210838963        0.0238235778
  H        13.7203164067        0.7090691646        0.0075507338
  H        13.1800171151        3.1559564698        3.5979878996
  H        15.5766024678        3.7066000339        3.5456025856
  H        18.3691489748        0.4048544540        2.6872119679
  H        17.4239598222        0.0991823139        1.1981723846
  H        19.2039290017       -0.0822457208        1.1803613680
  H        20.2545631647        3.4367938558        1.4642432573
  H        20.7303278818        1.7101198052        1.2792936391
  H        20.0434987530        2.3051670352        2.8366777256
  H        18.7716117740        3.2658878823       -0.5909579869
  H        17.6843570685        1.8687214822       -0.8389416442
  H        19.4611166620        1.6150094011       -0.7531381521
  H        11.4361551426        1.1768638805       -0.2637004908
  H        10.2400084026        0.6145491266        0.9296349391
  H        11.8022407388       -0.2652386067        0.7528974961
  H         9.9548185669        1.8676633846        2.5887173060
  H        11.0093415026        3.3011688623        2.7713037833
  H        11.2678718641        1.8665742985        3.8132334105
  S        22.4235497230        8.3162039103        5.4886446611
  N        28.4413297670        5.5030446909        4.8234451688
  C        22.8399925256        6.8191013984        4.8365936841
  C        21.7344281375        5.9122736278        4.2369501556
  C        24.2567177195        6.4139434150        4.8285833572
  C        24.8448106063        5.5410007548        3.8603741736
  C        26.2128891373        5.2504801324        3.8427652328
  C        27.0958027429        5.7884426102        4.8311647573
  C        26.5164064577        6.6376443004        5.8304182946
  C        25.1567154014        6.9446918191        5.8058332213
  C        21.9518610432        4.4245376734        4.6136206771
  C        20.3327350781        6.2980755005        4.7626485359
  C        21.7060056861        6.0994272499        2.6934539555
  C        28.9977963355        4.6354161020        3.7876541368
  C        29.3281457559        6.0902021328        5.8246691681
  H        24.2353351061        5.1242368868        3.0533095978
  H        26.6008600556        4.6058831147        3.0446635760
  H        27.1368025156        7.0541295326        6.6347123838
  H        24.7418636465        7.6111941396        6.5743122354
  H        21.9511000048        4.3054901906        5.7167145583
  H        22.8962613619        3.9998874801        4.2274966352
  H        21.1163019667        3.8182724202        4.2099394266
  H        20.0653362962        7.3371411494        4.4938332564
  H        19.5896491741        5.6103740318        4.3090878603
  H        20.2767156927        6.2056195567        5.8663267103
  H        21.5486627995        7.1662563154        2.4383833151
  H        22.6356539238        5.7687075855        2.1906304571
  H        20.8588150797        5.5154147887        2.2763626514
  H        28.8836281481        5.0838626460        2.7781689464
  H        30.0793152637        4.5125203013        3.9676051283
  H        28.5183614117        3.6331809099        3.7824618693
  H        30.3639975010        5.7656980262        5.6268417195
  H        29.3089253372        7.2000883698        5.8002931250
  H        29.0546127317        5.7737335109        6.8546231946
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  H        49.7761898479       11.8009085937       10.2875329702
  H        47.9963651587       11.6192860584       10.2699714017
  H        46.9453405008       15.1380422128       10.5538666001
  H        46.4696891433       13.4114264844       10.3691344595
  H        47.1567058740       14.0066338347       11.9262446204
  H        48.4286734966       14.9672001274        8.4983714585
  H        49.5155628278       13.5697390949        8.2506685106
  H        47.7388667937       13.3164597076        8.3363604275
  H        55.7636206462       12.8849023526        8.8380920873
  H        56.9593743001       12.3134697152       10.0275598444
  H        55.3983213878       11.4340914071        9.8424621867
  H        57.2440708723       13.5667116409       11.6868940468
  H        56.1889172891       15.0011696310       11.8602825416
  H        55.9345804245       13.5747064131       12.9147110811
  S        31.3356940837        7.2873142619        8.5215115328
  N        25.3178170951       10.0875118256        7.8375015928
  C        30.9197660766        8.7837316552        7.8673153798
  C        32.0255568295        9.6897203051        7.2675325679
  C        29.5028982746        9.1882048358        7.8573721199
  C        28.9157721802       10.0605149762        6.8879281679
  C        27.5479997097       10.3477811626        6.8656174940
  C        26.6605734229        9.8077106760        7.8509359406
  C        27.2418478337        8.9610836743        8.8543028919
  C        28.6015093722        8.6579034690        8.8333398094
  C        31.8084466922       11.1774860403        7.6440848711
  C        33.4271160405        9.3038136724        7.7929762095
  C        32.0539440295        9.5025106965        5.7241264555
  C        24.7614108588       10.9650813227        6.8089931610
  C        24.4308510056        9.5105740560        8.8465134825
  H        29.5271382552       10.4804662324        6.0839291760
  H        27.1604259286       10.9926015732        6.0677839416
  H        26.6200616474        8.5457596176        9.6577703314
  H        29.0164444379        7.9951889035        9.6055143332
  H        31.8093334056       11.2967213512        8.7471444763
  H        30.8641241247       11.6023785636        7.2582262826
  H        32.6440074137       11.7837067640        7.2403152593
  H        33.6945851366        8.2647767185        7.5241937530
  H        34.1702949847        9.9913662974        7.3393741884
  H        33.4835048725        9.3962488657        8.8966203177
  H        32.2113451074        8.4356686363        5.4689882957
  H        31.1244725562        9.8330359310        5.2210915087
  H        32.9011869680       10.0863443003        5.3068835296
  H        24.8762017657       10.5246869434        5.7961549434
  H        23.6799890067       11.0869906692        6.9894522203
  H        25.2422327623       11.9668053497        6.8128194068
  H        23.3948112999        9.8341770616        8.6488095790
  H        24.4491947038        8.4005456035        8.8314671020
  H        24.7080212170        9.8352650219        9.8732079295
    1088
 i =       28, E =     -3369.1946469478
  S         8.9835343008        3.3851188437        5.4890496900
  N        15.0003786962        6.1972463027        4.8234042369
  C         9.4000870690        4.8819872765        4.8365543108
  C         8.2945365108        5.7891727134        4.2370285723
  C        10.8172113747        5.2876856246        4.8282830095
  C        11.4052796595        6.1603766033        3.8602882709
  C        12.7719660510        6.4506167497        3.8419009373
  C        13.6570379266        5.9124643629        4.8311000024
  C        13.0762002410        5.0631668137        5.8308668513
  C        11.7166951125        4.7567586157        5.8060094496
  C         8.5121378987        7.2770013579        4.6136731780
  C         6.8923499968        5.4038176021        4.7624329112
  C         8.2660710192        5.6020064065        2.6934660146
  C        15.5582376925        7.0661137766        3.7885338737
  C        15.8889153643        5.6103087751        5.8243925804
  H        10.7951568910        6.5782008297        3.0522378872
  H        13.1610089381        7.0950920299        3.0440079128
  H        13.6963998413        4.6469539398        6.6351892811
  H        11.3012971887        4.0905583451        6.5748933732
  H         8.5106203353        7.3959902934        5.7168230744
  H         9.4569266429        7.7014508650        4.2285455315
  H         7.6766863208        7.8831905665        4.2096296401
  H         6.6246421043        4.3646975752        4.4939024298
  H         6.1497857397        6.0921500370        4.3085417465
  H         6.8362947660        5.4961134960        5.8661453752
  H         8.1082879251        4.5349090250        2.4388103539
  H         9.1956473042        5.9322600901        2.1903843217
  H         7.4187391406        6.1861360569        2.2768031263
  H        15.4438685210        6.6185873042        2.7786072453
  H        16.6395495945        7.1891439426        3.9687469932
  H        15.0784015940        8.0682403044        3.7838451358
  H        16.9247429982        5.9348784254        5.6258317874
  H        15.8688812396        4.5004925151        5.8001622952
  H        15.6157879235        5.9269641579        6.8543249795
  S        17.8956727916        4.4143482575        2.4620627833
  N        11.8771264458        1.6139664338        1.7778062042
  C        17.4795650887        2.9182508830        1.8074107243
  C        18.5854548648        2.0118321713        1.2075924903
  C        16.0624012088        2.5130837630        1.7969596566
  C        15.4754834467        1.6411123262        0.8277164726
  C        14.1082075363        1.3540752111        0.8050134318
  C        13.2212625107        1.8944400937        1.7910709437
  C        13.8013428191        2.7404931886        2.7942685916
  C        15.1616220080        3.0438410132        2.7736260997
  C        18.3682098045        0.5238776637        1.5841854477
  C        19.9876116481        2.3974205406        1.7328252160
  C        18.6139105259        2.1991573207       -0.3359666157
  C        11.3212245588        0.7362042344        0.7499661641
  C        10.9903357994        2.1915379065        2.7861258425
  H        16.0873544344        1.2202019119        0.0226498959
  H        13.7202801091        0.7093976023        0.0068391427
  H        13.1803075094        3.1562317973        3.5982100246
  H        15.5768506724        3.7062042960        3.5459617925
  H        18.3698099430        0.4048480749        2.6873369905
  H        17.4234262635        0.0992719469        1.1992244873
  H        19.2037115246       -0.0821422011        1.1800143223
  H        20.2552140040        3.4365649826        1.4642395264
  H        20.7301978362        1.7091755803        1.2787940442
  H        20.0439057204        2.3050998389        2.8365203856
  H        18.7717105924        3.2662761719       -0.5905346260
  H        17.6843984566        1.8690288872       -0.8391952674
  H        19.4613004821        1.6151370283       -0.7526670993
  H        11.4362087477        1.1759853969       -0.2631042435
  H        10.2398487631        0.6142181420        0.9304510345
  H        11.8019342330       -0.2655846998        0.7537404607
  H         9.9541493445        1.8680926848        2.5876323429
  H        11.0095121706        3.3014429271        2.7709139183
  H        11.2663888141        1.8670747221        3.8130364456
  S        22.4236594303        8.3163441963        5.4890997697
  N        28.4403701085        5.5034951386        4.8237409748
  C        22.8401531375        6.8195078512        4.8366022796
  C        21.7345520691        5.9123458391        4.2370261497
  C        24.2572869157        6.4137030586        4.8282301985
  C        24.8454015656        5.5409776052        3.8602905273
  C        26.2119245821        5.2505794576        3.8420061709
  C        27.0970502138        5.7885349621        4.8312904503
  C        26.5161679890        6.6380030839        5.8309034926
  C        25.1569175732        6.9445815178        5.8060502166
  C        21.9520189807        4.4244735135        4.6136657284
  C        20.3323424490        6.2977847005        4.7624350887
  C        21.7060951778        6.0995071415        2.6934327542
  C        28.9982211089        4.6351559661        3.7886103525
  C        29.3288769757        6.0906757093        5.8244837195
  H        24.2351804625        5.1232888824        3.0521443116
  H        26.6009559249        4.6060060041        3.0441594395
  H        27.1364915342        7.0542661965        6.6351905999
  H        24.7414491917        7.6108907465        6.5748450104
  H        21.9504595468        4.3054955453        5.7168211499
  H        22.8968021577        4.0000000661        4.2285261499
  H        21.1165304762        3.8183790539        4.2095788620
  H        20.0646669779        7.3369026611        4.4938221268
  H        19.5897827821        5.6094128013        4.3085824976
  H        20.2763117742        6.2055406315        5.8661605481
  H        21.5485564458        7.1666401247        2.4387788433
  H        22.6356128070        5.7690106725        2.1903720643
  H        20.8586302258        5.5155304863        2.2768177623
  H        28.8837773298        5.0829833377        2.7788270713
  H        30.0794605593        4.5121248538        3.9686483759
  H        28.5185531075        3.6329584443        3.7834751568
  H        30.3646196528        5.7661005944        5.6260040628
  H        29.3088823446        7.2004745099        5.8000303321
  H        29.0558679842        5.7743357777        6.8545209416
  S         4.4555775993       -0.5137516259        2.4620916325
  N        -1.5629043041        2.2865651324        1.7776795774
  C         4.0394846684        0.9823087969        1.8074216089
  C         5.1454219254        1.8886934187        1.2075950981
  C         2.6223394270        1.3875171071        1.7969010128
  C         2.0353736140        2.2594442503        0.8277746318
  C         0.6682838215        2.5465189041        0.8050236722
  C        -0.2188573198        2.0061928597        1.7910217506
  C         0.3614503567        1.1601210403        2.7942186728
  C         1.7214449187        0.8568425590        2.7736130182
  C         4.9283114675        3.3766225382        1.5841691724
  C         6.5475809948        1.5030657413        1.7328136849
  C         5.1738907346        1.7013898498       -0.3359440728
  C        -2.1187296446        3.1642360592        0.7499633123
  C        -2.4495812403        1.7092471920        2.7860668123
  H         2.6473197499        2.6803813155        0.0226890598
  H         0.2803647154        3.1913096001        0.0070288914
  H        -0.2597140929        0.7444485286        3.5980755687
  H         2.1367538993        0.1945010279        3.5459705304
  H         4.9299836788        3.4957132942        2.6873110967
  H         3.9835346695        3.8012920189        1.1992624182
  H         5.7638014534        3.9826080502        1.1799537232
  H         6.8152335333        0.4639537957        1.4641757928
  H         7.2901816017        2.1913437356        1.2788554192
  H         6.6038898056        1.5953254056        2.8365130664
  H         5.3314441107        0.6342563975       -0.5905866414
  H         4.2444620727        2.0317467825       -0.8391885954
  H         6.0213950192        2.2852370743       -0.7526446001
  H        -2.0037687259        2.7246067921       -0.2631990444
  H        -3.2000674786        3.2862862345        0.9302874556
  H        -1.6381125802        4.1660889527        0.7536633083
  H        -3.4857358793        2.0327330974        2.5877128788
  H        -2.4306497954        0.5993308115        2.7710793931
  H        -2.1734811194        2.0337389209        3.8129583447
  S        35.8635654098        3.3851662224        5.4890201992
  N        41.8803620382        6.1972101182        4.8233932831
  C        36.2801618033        4.8820203994        4.8365237320
  C        35.1745941833        5.7891652701        4.2370349602
  C        37.6972204701        5.2877056640        4.8282697728
  C        38.2854259986        6.1603405036        3.8603638310
  C        39.6518276456        6.4505324731        3.8419548139
  C        40.5371829534        5.9124887617        4.8311061894
  C        39.9560042117        5.0631732726        5.8308174242
  C        38.5968513621        4.7568760389        5.8059473365
  C        35.3921265895        7.2769192503        4.6136500971
  C        33.7724348418        5.4038330050        4.7624094181
  C        35.1460773487        5.6020233747        2.6935555612
  C        42.4381701187        7.0659934716        3.7886594021
  C        42.7688067153        5.6103813411        5.8242658115
  H        37.6752525331        6.5781616260        3.0523198298
  H        40.0409697571        7.0949665051        3.0441569328
  H        40.5763182701        4.6470280049        6.6350473910
  H        38.1813762272        4.0906551412        6.5747987578
  H        35.3906208837        7.3959990646        5.7167782599
  H        36.3368893133        7.7014442925        4.2285621762
  H        34.5567198638        7.8831781361        4.2096475328
  H        33.5046503579        4.3647495658        4.4939170639
  H        33.0298121145        6.0921261941        4.3085625660
  H        33.7162926250        5.4961053170        5.8661033885
  H        34.9882928521        4.5349494927        2.4388100169
  H        36.0756121635        5.9322428446        2.1904087449
  H        34.2987743797        6.1861175796        2.2768014168
  H        42.3239033296        6.6186223385        2.7786255709
  H        43.5194623372        7.1891305405        3.9687327112
  H        41.9584440474        8.0682028522        3.7838462422
  H        43.8046595830        5.9348462152        5.6258386941
  H        42.7489136099        4.5005334812        5.8001711988
  H        42.4958273791        5.9269547372        6.8542970474
  S        44.7756420398        4.4142781096        2.4620196795
  N        38.7572215200        1.6139823788        1.7777985040
  C        44.3594950569        2.9181827826        1.8073343311
  C        45.4653927541        2.0118451635        1.2076039418
  C        42.9424370249        2.5130701703        1.7969479665
  C        42.3553666069        1.6411858167        0.8278324690
  C        40.9884251953        1.3541643383        0.8050789378
  C        40.1011260729        1.8944039267        1.7910839268
  C        40.6816222359        2.7404938120        2.7942195360
  C        42.0414935882        3.0436787234        2.7735261280
  C        45.2482243590        0.5240330387        1.5841483911
  C        46.8674748534        2.3973893307        1.7327787701
  C        45.4939045169        2.1991287604       -0.3358075205
  C        38.2013139427        0.7363039921        0.7500676467
  C        37.8704671260        2.1914859890        2.7860244438
  H        42.9672528996        1.2202674108        0.0227637145
  H        40.6003564538        0.7095383653        0.0070163062
  H        40.0604147300        3.1561485140        3.5980547777
  H        42.4567650193        3.7060853543        3.5458355382
  H        45.2498090191        0.4048364148        2.6872583086
  H        44.3034996690        0.0992934537        1.1992566739
  H        46.0836539006       -0.0821198763        1.1800502286
  H        47.1352133259        3.4364742976        1.4642684459
  H        47.6101672443        1.7092236690        1.2788264365
  H        46.9239279718        2.3051098012        2.8364418539
  H        45.6517019186        3.2662091814       -0.5905384732
  H        44.5644805689        1.8690520730       -0.8391532088
  H        46.3412558963        1.6151800485       -0.7526661464
  H        38.3161972455        1.1759676784       -0.2631089088
  H        37.1198884429        0.6142178658        0.9304390945
  H        38.6819166993       -0.2655832743        0.7537306860
  H        36.8341845138        1.8681001967        2.5876408682
  H        37.8895041671        3.3014273186        2.7709128674
  H        38.1463821299        1.8670805595        3.8130393255
  S        49.3036904650        8.3163046549        5.4890719502
  N        55.3202444048        5.5034965122        4.8237474814
  C        49.7201959859        6.8194273975        4.8365125526
  C        48.6145981806        5.9123629446        4.2370367095
  C        51.1372500792        6.4136976540        4.8282237419
  C        51.7253446759        5.5410659741        3.8603769439
  C        53.0918520205        5.2506077017        3.8420400519
  C        53.9770782667        5.7885255176        4.8312894214
  C        53.3960805948        6.6380099629        5.8308893859
  C        52.0368547113        6.9444920576        5.8059707180
  C        48.8320259746        4.4246208844        4.6136309288
  C        47.2124869815        6.2977470142        4.7623891339
  C        48.5861141912        6.0994762926        2.6935835440
  C        55.8781923590        4.6351481096        3.7885964562
  C        56.2088460113        6.0906922726        5.8245018806
  H        51.1152604404        5.1233479356        3.0522388194
  H        53.4809040401        4.6060894812        3.0442572919
  H        54.0164259785        7.0542308859        6.6351065100
  H        51.6215220640        7.6107873424        6.5747378140
  H        48.8304678150        4.3054835101        5.7167457077
  H        49.7767422595        4.0000205510        4.2285560620
  H        47.9965946892        3.8183999110        4.2096098294
  H        46.9446739512        7.3368106051        4.4938512689
  H        46.4698267122        5.6094580911        4.3086234577
  H        47.1563055483        6.2055531282        5.8660850284
  H        48.4285686362        7.1665779761        2.4387725934
  H        49.5155378335        5.7690344000        2.1904105383
  H        47.7386803176        5.5155713872        2.2768196792
  H        55.7637759613        5.0830069982        2.7787823963
  H        56.9595640762        4.5121026210        3.9686563198
  H        55.3985382726        3.6329029735        3.7834654425
  H        57.2447215821        5.7660703495        5.6260035666
  H        56.1888784641        7.2005226673        5.8000263722
  H        55.9358504469        5.7743247913        6.8545695696
  S        31.3355767226       -0.5137413481        2.4620876604
  N        25.3171516696        2.2865633650        1.7776794600
  C        30.9195087325        0.9823612377        1.8073700228
  C        32.0254271472        1.8886843760        1.2076009954
  C        29.5023893364        1.3875078270        1.7969122751
  C        28.9154881642        2.2594074336        0.8277974894
  C        27.5482605192        2.5465306339        0.8050294783
  C        26.6612264111        2.0061648130        1.7910216111
  C        27.2414075424        1.1601141997        2.7942189756
  C        28.6015752562        0.8568522043        2.7735884531
  C        31.8083118628        3.3765498939        1.5841545792
  C        33.4275106412        1.5030885502        1.7327853441
  C        32.0538770470        1.7014090478       -0.3358633534
  C        24.7612492896        3.1643110583        0.7498705190
  C        24.4303654079        1.7091799152        2.7861564275
  H        29.5273065628        2.6803641898        0.0227217809
  H        27.1603739223        3.1913167512        0.0070085427
  H        26.6202819211        0.7444198993        3.5981064919
  H        29.0167469693        0.1945291573        3.5459397906
  H        31.8099937823        3.4957218930        2.6872703448
  H        30.8635836439        3.8012842265        1.1992796331
  H        32.6437836351        3.9825954800        1.1799694655
  H        33.6952350360        0.4640047930        1.4641905333
  H        34.1701638984        2.1913133887        1.2788707916
  H        33.4839095364        1.5953193199        2.8364644738
  H        32.2114459782        0.6342908130       -0.5905881729
  H        31.1245074650        2.0317287223       -0.8391611618
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  C        24.8454058507       13.3419759313        9.9202893579
  C        26.2119205496       13.0515818146        9.9020073895
  C        27.0970467082       13.5895371673       10.8912905796
  C        26.5161615800       14.4390015473       11.8908983769
  C        25.1569242308       14.7455860021       11.8660581204
  C        21.9520188683       12.2254715158       10.6736658638
  C        20.3323400492       14.0987842944       10.8224348355
  C        21.7060943334       13.9005071490        8.7534313563
  C        28.9982217032       12.4361531372        9.8486074645
  C        29.3288826054       13.8916745655       11.8844886395
  H        24.2351778200       12.9242886846        9.1121433085
  H        26.6009570026       12.4070028338        9.1041544723
  H        27.1364929029       14.8552691131       12.6951953264
  H        24.7414489601       15.4118890415       12.6348429016
  H        21.9504595462       12.1064956437       11.7768214973
  H        22.8968024622       11.8010001382       10.2885257159
  H        21.1165302785       11.6193788779       10.2695783887
  H        20.0646667354       15.1379040296       10.5538217500
  H        19.5897827019       13.4104121622       10.3685823480
  H        20.2763120048       14.0065404623       11.9261620952
  H        21.5485563016       14.9676411339        8.4987787145
  H        22.6356136292       13.5700102148        8.2503713290
  H        20.8586297399       13.3165301511        8.3368175440
  H        28.8837767956       12.8839841442        8.8388262578
  H        30.0794643647       12.3131241538       10.0286487339
  H        28.5185522890       11.4339572968        9.8434753126
  H        30.3646190024       13.5671016394       11.6860043048
  H        29.3088819357       15.0014754691       11.8600297528
  H        29.0558680989       13.5753368243       12.9145191517
  S         4.4555808833        7.2872376225        8.5220944302
  N        -1.5629089106       10.0875662925        7.8376784293
  C         4.0394866918        8.7833063800        7.8674249139
  C         5.1454279393        9.6896910970        7.2675937639
  C         2.6223404368        9.1885181200        7.8568988833
  C         2.0353737142       10.0604450244        6.8877742435
  C         0.6682768666       10.3475216016        6.8650212622
  C        -0.2188558635        9.8071925262        7.8510227504
  C         0.3614427684        8.9611219941        8.8542195640
  C         1.7214435871        8.6578398802        8.8336156033
  C         4.9283102568       11.1776274263        7.6441698321
  C         6.5475817113        9.3040673591        7.7928144052
  C         5.1738892567        9.5023923489        5.7240536556
  C        -2.1187297372       10.9652340944        6.8099646984
  C        -2.4495814991        9.5102465619        8.8460670296
  H         2.6473245567       10.4813844736        6.0826835763
  H         0.2803618345       10.9923130456        6.0670251902
  H        -0.2597164493        8.5454477355        9.6580778207
  H         2.1367555618        7.9954988625        9.6059727468
  H         4.9299840320       11.2967125762        8.7473140259
  H         3.9835321451       11.6022924697        7.2592610372
  H         5.7638043185       11.7836102676        7.2399523029
  H         6.8152334675        8.2649542026        7.5241755436
  H         7.2901824468        9.9923435471        7.3388554744
  H         6.6038896434        9.3963249617        8.8965116590
  H         5.3314445298        8.4352547821        5.4694132516
  H         4.2444623701        9.8327463713        5.2208112057
  H         6.0213961331       10.0862374794        5.3073543511
  H        -2.0037692665       10.5256078397        5.7968030087
  H        -3.2000633521       11.0872852075        6.9902872108
  H        -1.6381132666       11.9670873889        6.8136637125
  H        -3.4857329517        9.8337324509        8.6477124336
  H        -2.4306497246        8.4003327970        8.8310798591
  H        -2.1734817543        9.8347387757        9.8729565416
  S        35.8635654179       11.1861674686       11.5490208807
  N        41.8803649179       13.9982093233       10.8833932529
  C        36.2801598380       12.6830195736       10.8965248997
  C        35.1745961911       13.5901654436       10.2970348332
  C        37.6972225651       13.0887040484       10.8882718769
  C        38.2854272759       13.9613437285        9.9203595130
  C        39.6518278611       14.2515307840        9.9019561797
  C        40.5371798730       13.7134877941       10.8911065141
  C        39.9560072688       12.8641746391       11.8908159922
  C        38.5968509103       12.5578744838       11.8659477269
  C        35.3921264156       15.0779205081       10.6736506149
  C        33.7724330327       13.2048324713       10.8224102811
  C        35.1460768786       13.4030229822        8.7535544269
  C        42.4381706730       14.8669930535        9.8486598522
  C        42.7688063235       13.4113822398       11.8842640661
  H        37.6752533770       14.3791610972        9.1123197672
  H        40.0409703422       14.8959673355        9.1041552849
  H        40.5763187414       12.4480278942       12.6950485831
  H        38.1813758052       11.8916551208       12.6347988415
  H        35.3906207575       15.1969990478       11.7767782987
  H        36.3368897716       15.5024442459       10.2885618720
  H        34.5567195152       15.6841786001       10.2696469509
  H        33.5046500810       12.1657477225       10.5539164895
  H        33.0298112047       13.8931274483       10.3685615821
  H        33.7162927943       13.2971056833       11.9261047416
  H        34.9882928129       12.3359482597        8.4988101220
  H        36.0756137458       13.7332429741        8.2504081339
  H        34.2987740180       13.9871179556        8.3368012215
  H        42.3239037776       14.4196232937        8.8386268155
  H        43.5194590708       14.9901296225       10.0287325270
  H        41.9584447079       15.8692012978        9.8438464587
  H        43.8046562280       13.7358452086       11.6858384993
  H        42.7489137164       12.3015349173       11.8601713947
  H        42.4958277562       13.7279546216       12.9142955186
  S        44.7756416983       12.2152812525        8.5220198759
  N        38.7572209331        9.4149822791        7.8377982242
  C        44.3594969004       10.7191833326        7.8673352561
  C        45.4653937759        9.8128463044        7.2676037724
  C        42.9424375529       10.3140700899        7.8569471718
  C        42.3553685982        9.4421851846        6.8878309558
  C        40.9884222525        9.1551643442        6.8650794544
  C        40.1011287760        9.6954045016        7.8510841390
  C        40.6816191414       10.5414924597        8.8542184688
  C        42.0414950457       10.8446805691        8.8335277783
  C        45.2482238243        8.3250324452        7.6441481982
  C        46.8674736012       10.1983892803        7.7927792561
  C        45.4939034785       10.0001282158        5.7241924325
  C        38.2013125928        8.5373040639        6.8100670024
  C        37.8704657006        9.9924866659        8.8460251612
  H        42.9672534035        9.0212671965        6.0827630540
  H        40.6003551637        8.5105361979        6.0670134443
  H        40.0604131958       10.9571492487        9.6580569690
  H        42.4567649936       11.5070850539        9.6058352459
  H        45.2498088767        8.2058367607        8.7472586590
  H        44.3034991056        7.9002935736        7.2592561889
  H        46.0836545087        7.7188798911        7.2400498078
  H        47.1352130758       11.2374733849        7.5242685855
  H        47.6101670158        9.5102239761        7.3388265219
  H        46.9239276403       10.1061103448        8.8964404098
  H        45.6517020344       11.0672093461        5.4694615133
  H        44.5644809744        9.6700526020        5.2208468187
  H        46.3412560655        9.4161802284        5.3073336244
  H        38.3161975211        8.9769676916        5.7968914331
  H        37.1198893075        8.4152183531        6.9904393744
  H        38.6819171990        7.5354165860        6.8137310952
  H        36.8341846174        9.6691001805        8.6476403585
  H        37.8895044995       11.1024277081        8.8309130855
  H        38.1463823556        9.6680802609        9.8730395001
  S        49.3036906235       16.1172983254       11.5490706058
  N        55.3202358908       13.3044962421       10.8837483042
  C        49.7202014379       14.6204234741       10.8965072690
  C        48.6145978122       13.7133618744       10.2970368093
  C        51.1372465023       14.2146978204       10.8882223664
  C        51.7253432933       13.3420726983        9.9203841222
  C        53.0918453310       13.0516064675        9.9020370427
  C        53.9770863599       13.5895240290       10.8912871082
  C        53.3960693281       14.4390149057       11.8908927412
  C        52.0368543982       14.7454860767       11.8659657056
  C        48.8320263513       12.2256265135       10.6736301121
  C        47.2124900481       14.0987475565       10.8223883810
  C        48.5861141016       13.9004769270        8.7535871307
  C        55.8781914726       12.4361455419        9.8485925394
  C        56.2088464173       13.8916931593       11.8845055237
  H        51.1152614072       12.9243491435        9.1122415546
  H        53.4809010529       12.4070938824        9.1042626206
  H        54.0164234547       14.8552301786       12.6951027100
  H        51.6215230331       15.4117866079       12.6347377277
  H        48.8304677835       12.1064828871       11.7767429774
  H        49.7767399292       11.8010212764       10.2885571443
  H        47.9965970086       11.6194018229       10.2696106923
  H        46.9446734052       15.1378079885       10.5538517998
  H        46.4698277121       13.4104588743       10.3686241089
  H        47.1563051381       14.0065532850       11.9260828992
  H        48.4285688897       14.9675757524        8.4987719655
  H        49.5155357647       13.5700351526        8.2504115551
  H        47.7386820248       13.3165728094        8.3368205320
  H        55.7637750599       12.8840089755        8.8387782329
  H        56.9595748064       12.3130998432       10.0286565234
  H        55.3985363668       11.4338983614        9.8434650860
  H        57.2447313479       13.5670687272       11.6860036589
  H        56.1888779682       15.0015276548       11.8600257685
  H        55.9358494808       13.5753239792       12.9145728270
  S        31.3355771146        7.2872457464        8.5220894397
  N        25.3171443359       10.0875629856        7.8376803252
  C        30.9195178989        8.7833567159        7.8673796749
  C        32.0254260853        9.6896809068        7.2676010277
  C        29.5023909644        9.1885085982        7.8569111793
  C        28.9154917778       10.0604185896        6.8877831512
  C        27.5482463307       10.3475287163        6.8650346503
  C        26.6612456453        9.8071595864        7.8510241637
  C        27.2413895569        8.9611243553        8.8542097903
  C        28.6015766613        8.6578371767        8.8336032103
  C        31.8083114506       11.1775590404        7.6441557385
  C        33.4275142945        9.3040897606        7.7927862700
  C        32.0538763033        9.5024099986        5.7241312191
  C        24.7612434884       10.9653126758        6.8098701321
  C        24.4303576952        9.5101808261        8.8461578013
  H        29.5273099605       10.4813653262        6.0827183694
  H        27.1603691159       10.9923275983        6.0669939974
  H        26.6202773620        8.5454152426        9.6581170549
  H        29.0167485171        7.9955311660        9.6059371271
  H        31.8099937954       11.2967206512        8.7472741734
  H        30.8635799603       11.6022851287        7.2592776331
  H        32.6437871799       11.7835981827        7.2399675968
  H        33.6952343777        8.2650021171        7.5241897271
  H        34.1701643809        9.9923146391        7.3388700854
  H        33.4839085360        9.3963192785        8.8964664908
  H        32.2114464807        8.4352875432        5.4694127887
  H        31.1245045734        9.8327298367        5.2208370578
  H        32.9013706926       10.0862217256        5.3073550361
  H        24.8762502382       10.5255755559        5.7967581263
  H        23.6798052714       11.0873065017        6.9902944674
  H        25.2419220811       11.9671368890        6.8136663162
  H        23.3941276518        9.8337615971        8.6477000010
  H        24.4493588315        8.4002693880        8.8310833254
  H        24.7065359951        9.8347560747        9.8729989804
    1088
 i =       29, E =     -3369.1948489410
  S         8.9837675695        3.3847742070        5.4895432649
  N        15.0002660734        6.1970196853        4.8236204721
  C         9.4002884588        4.8815809647        4.8365652145
  C         8.2946041917        5.7893289416        4.2370082721
  C        10.8178157128        5.2877544793        4.8281771513
  C        11.4050961022        6.1605110738        3.8600092428
  C        12.7716671433        6.4505704084        3.8413758008
  C        13.6569369964        5.9122741227        4.8311477820
  C        13.0765395236        5.0630676723        5.8313461185
  C        11.7167828528        4.7567201057        5.8064656291
  C         8.5123008482        7.2772629417        4.6137410723
  C         6.8920690324        5.4040792369        4.7622069497
  C         8.2661823479        5.6019215708        2.6932702357
  C        15.5584508552        7.0661487358        3.7892342532
  C        15.8892597763        5.6100383720        5.8242406642
  H        10.7945841015        6.5792889915        3.0513602846
  H        13.1611866466        7.0949201077        3.0433517330
  H        13.6963527047        4.6464828291        6.6355876203
  H        11.3011281715        4.0905772253        6.5754786779
  H         8.5102491280        7.3964490037        5.7169045175
  H         9.4573964856        7.7012644807        4.2291986081
  H         7.6767088010        7.8830526322        4.2095638707
  H         6.6247505908        4.3647332316        4.4938515563
  H         6.1497159581        6.0928677601        4.3082678479
  H         6.8364771004        5.4961526688        5.8659692186
  H         8.1081902384        4.5345423047        2.4386803913
  H         9.1957626740        5.9320312947        2.1901078691
  H         7.4185333882        6.1860938821        2.2772940037
  H        15.4437653950        6.6189603688        2.7791180863
  H        16.6397202266        7.1894455633        3.9694412288
  H        15.0784891820        8.0682753387        3.7845368559
  H        16.9251256303        5.9348121850        5.6253737995
  H        15.8683194973        4.5003647174        5.7998822190
  H        15.6164838025        5.9265630966        6.8541428045
  S        17.8954365058        4.4146474586        2.4626358160
  N        11.8772382386        1.6140365003        1.7779715379
  C        17.4793564665        2.9186256844        1.8074440507
  C        18.5853942603        2.0116608575        1.2075809215
  C        16.0617972421        2.5130144544        1.7968686279
  C        15.4756882269        1.6409734374        0.8273584454
  C        14.1084981232        1.3541234730        0.8044319438
  C        13.2213977724        1.8945981988        1.7910937844
  C        13.8009702217        2.7405711190        2.7946771586
  C        15.1615136853        3.0438800450        2.7740533405
  C        18.3680503807        0.5236081158        1.5842680663
  C        19.9878945238        2.3971597360        1.7326081109
  C        18.6137998115        2.1992424129       -0.3361471172
  C        11.3210166690        0.7361267034        0.7505700242
  C        10.9899807547        2.1917531849        2.7858877051
  H        16.0879075824        1.2192029059        0.0217082816
  H        13.7200962400        0.7096562153        0.0060760481
  H        13.1802939963        3.1567668710        3.5985087931
  H        15.5769529329        3.7062640409        3.5464706852
  H        18.3701956644        0.4043861987        2.6874285340
  H        17.4229600167        0.0994512398        1.1998946309
  H        19.2036942469       -0.0820085249        1.1799561658
  H        20.2550899000        3.4365327693        1.4641931722
  H        20.7302674180        1.7084723303        1.2785217067
  H        20.0437223641        2.3050660920        2.8363484126
  H        18.7718042503        3.2666459706       -0.5906483311
  H        17.6842911016        1.8692650417       -0.8394684435
  H        19.4615059848        1.6151848714       -0.7521676718
  H        11.4364272006        1.1756085692       -0.2626555964
  H        10.2396813722        0.6139351804        0.9309906607
  H        11.8017833507       -0.2657124229        0.7543172484
  H         9.9537515168        1.8681732093        2.5870318390
  H        11.0101504000        3.3015165695        2.7705424114
  H        11.2655607793        1.8674121186        3.8127985194
  S        22.4238957297        8.3166907358        5.4895945590
  N        28.4400536603        5.5037705690        4.8239650807
  C        22.8403525348        6.8198963635        4.8365956923
  C        21.7346172818        5.9122024635        4.2370162164
  C        24.2579014092        6.4136723323        4.8281795645
  C        24.8452097447        5.5408189937        3.8599807643
  C        26.2115774576        5.2506022465        3.8414420146
  C        27.0971200020        5.7886874342        4.8313316176
  C        26.5164703936        6.6381421273        5.8314273216
  C        25.1569959408        6.9445830715        5.8064517346
  C        21.9521920911        4.4242185287        4.6137323195
  C        20.3320710437        6.2975212031        4.7622043179
  C        21.7062136945        6.0995887006        2.6932418591
  C        28.9984461974        4.6350956431        3.7892781494
  C        29.3292447814        6.0909656093        5.8243545099
  H        24.2346324636        5.1222086851        3.0512899778
  H        26.6011419687        4.6061839446        3.0435140030
  H        27.1364514675        7.0547263839        6.6355953039
  H        24.7412798332        7.6108812147        6.5754397364
  H        21.9500898301        4.3050383327        5.7168979844
  H        22.8972703270        4.0001879964        4.2291850747
  H        21.1165535187        3.8185135504        4.2095130643
  H        20.0647765845        7.3368630905        4.4937741572
  H        19.5897141838        5.6087008440        4.3083093339
  H        20.2764954127        6.2055030696        5.8659793361
  H        21.5484563969        7.1670036400        2.4386471720
  H        22.6357213774        5.7692450227        2.1900958084
  H        20.8584258326        5.5155740752        2.2773069685
  H        28.8836761380        5.0826186446        2.7793248414
  H        30.0796627428        4.5118183773        3.9693529300
  H        28.5186253295        3.6329149813        3.7841783988
  H        30.3650337376        5.7661553433        5.6255419679
  H        29.3083232395        7.2006221415        5.7997439927
  H        29.0565521016        5.7747291754        6.8543523177
  S         4.4553378138       -0.5140537674        2.4626650028
  N        -1.5627881539        2.2864833193        1.7778583721
  C         4.0392623643        0.9819511435        1.8074450523
  C         5.1453639594        1.8888502913        1.2075877036
  C         2.6217858490        1.3875367795        1.7968611607
  C         2.0355596853        2.2596360796        0.8273525647
  C         0.6685949359        2.5464315782        0.8044899940
  C        -0.2186635546        2.0060149512        1.7910458440
  C         0.3610865082        1.1600741028        2.7945742098
  C         1.7213351702        0.8568088864        2.7740268160
  C         4.9281394038        3.3768971483        1.5842525907
  C         6.5478604898        1.5033272427        1.7325978658
  C         5.1737711668        1.7013067601       -0.3361284271
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  C        48.8321987468       12.2253444489       10.6737007692
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  C        55.8783744665       12.4361109614        9.8492900069
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  H        57.2450990599       13.5671300014       11.6855394624
  H        56.1883211946       15.0016522223       11.8597440523
  H        55.9365421096       13.5757284251       12.9143822199
  S        31.3353391346        7.2869462853        8.5226577128
  N        25.3170851413       10.0875121662        7.8378652216
  C        30.9193166742        8.7829688449        7.8674205081
  C        32.0253589030        9.6898474710        7.2675875442
  C        29.5018222130        9.1885547608        7.8568487503
  C        28.9156323516       10.0605973583        6.8873962801
  C        27.5485484743       10.3474389221        6.8645038162
  C        26.6615271317        9.8069668398        7.8510463862
  C        27.2410122754        8.9610794769        8.8545671122
  C        28.6014313568        8.6578097025        8.8340181120
  C        31.8081489723       11.1778445507        7.6442412335
  C        33.4278067092        9.3043417854        7.7925766144
  C        32.0537698957        9.5023148502        5.7239354563
  C        24.7610558394       10.9653819132        6.8104799234
  C        24.4300176182        9.5099731598        8.8459017411
  H        29.5278814107       10.4823710222        6.0817651209
  H        27.1601824393       10.9920737046        6.0662076195
  H        26.6202625150        8.5448653874        9.6584380819
  H        29.0168736363        7.9954501639        9.6064725891
  H        31.8103783259       11.2971765783        8.7473830310
  H        30.8630923249       11.6021068062        7.2599403755
  H        32.6437784262       11.7834646601        7.2399026262
  H        33.6951069494        8.2650170629        7.5241368496
  H        34.1702371976        9.9930295228        7.3385866342
  H        33.4837190365        9.3963557835        8.8963113785
  H        32.2115438874        8.4349105035        5.4693032583
  H        31.1243778377        9.8324997115        5.2205612259
  H        32.9015850258       10.0861831273        5.3078555714
  H        24.8764669747       10.5259567859        5.7972143464
  H        23.6796533377       11.0875803349        6.9908385992
  H        25.2417672239       11.9672583637        6.8142446459
  H        23.3937521185        9.8336740181        8.6470989168
  H        24.4499962498        8.4001972424        8.8307116970
  H        24.7057047395        9.8344142946        9.8727562566
    1088
 i =       30, E =     -3369.1950700783
  S         8.9841684233        3.3845360438        5.4904798754
  N        15.0004944177        6.1965277067        4.8241453180
  C         9.4003265904        4.8812512169        4.8365797764
  C         8.2946062163        5.7894751626        4.2370798431
  C        10.8182066575        5.2875332714        4.8277708848
  C        11.4048439444        6.1607447097        3.8588331926
  C        12.7718972846        6.4503088220        3.8407164271
  C        13.6569912939        5.9118138110        4.8312339081
  C        13.0766184189        5.0629612398        5.8319914981
  C        11.7169315654        4.7570059461        5.8069181499
  C         8.5125518581        7.2773684219        4.6141475597
  C         6.8915274687        5.4048602216        4.7616805131
  C         8.2662238168        5.6014342005        2.6932310731
  C        15.5589648153        7.0667756930        3.7909774134
  C        15.8903422117        5.6090523084        5.8237252631
  H        10.7946424215        6.5806239650        3.0500762278
  H        13.1617273878        7.0944756105        3.0423934449
  H        13.6960628277        4.6460170948        6.6367035114
  H        11.3004997590        4.0913779550        6.5762925726
  H         8.5087260261        7.3968400007        5.7172535203
  H         9.4585313766        7.7006895286        4.2312898418
  H         7.6773125317        7.8828289504        4.2089671944
  H         6.6237738509        4.3654752412        4.4934784320
  H         6.1500256234        6.0946093846        4.3075401424
  H         6.8358755755        5.4966188321        5.8654533465
  H         8.1079062363        4.5337733845        2.4390126264
  H         9.1957447576        5.9313022452        2.1897085508
  H         7.4181395007        6.1856655865        2.2782078314
  H        15.4441457581        6.6206015324        2.7803737408
  H        16.6402139957        7.1903378197        3.9717316584
  H        15.0787569393        8.0688411573        3.7870831630
  H        16.9261225018        5.9337663664        5.6236556284
  H        15.8680125041        4.4995296326        5.7991297313
  H        15.6191756537        5.9253542079        6.8539898854
  S        17.8950125020        4.4147213027        2.4638447430
  N        11.8770413274        1.6141868180        1.7782852414
  C        17.4793184712        2.9188836969        1.8075357244
  C        18.5853892446        2.0114922474        1.2076907768
  C        16.0613819590        2.5131832795        1.7964247443
  C        15.4759823471        1.6408099043        0.8260059019
  C        14.1082460456        1.3544898428        0.8034746819
  C        13.2213443605        1.8950160291        1.7909352862
  C        13.8007134639        2.7407319756        2.7950464012
  C        15.1612747270        3.0436267928        2.7743703819
  C        18.3678229205        0.5234903071        1.5847143718
  C        19.9884248959        2.3963876496        1.7321051561
  C        18.6137586399        2.1997335925       -0.3361306561
  C        11.3205385032        0.7353573910        0.7519495781
  C        10.9888454005        2.1925667870        2.7850457332
  H        16.0878831746        1.2180120448        0.0202423482
  H        13.7195473917        0.7104378257        0.0046700257
  H        13.1803670041        3.1574707386        3.5991710749
  H        15.5773743941        3.7055442497        3.5471232433
  H        18.3717656774        0.4039788744        2.6878188116
  H        17.4218407016        0.0999944582        1.2020492002
  H        19.2031131663       -0.0818038968        1.1793905287
  H        20.2560229321        3.4358055839        1.4638419358
  H        20.7299660180        1.7067750266        1.2778067635
  H        20.0443310890        2.3046202587        2.8358506104
  H        18.7720823164        3.2674231168       -0.5902560094
  H        17.6843279144        1.8700173112       -0.8398527935
  H        19.4619058455        1.6156347667       -0.7512234691
  H        11.4364252659        1.1739129540       -0.2616609430
  H        10.2391776306        0.6131473093        0.9327215267
  H        11.8013233601       -0.2665223848        0.7565295813
  H         9.9526661047        1.8693059772        2.5847877540
  H        11.0106770438        3.3021834357        2.7695242133
  H        11.2624689179        1.8683572555        3.8123982293
  S        22.4243031148        8.3169296594        5.4905276871
  N        28.4402495916        5.5042737642        4.8244876011
  C        22.8404028321        6.8202251635        4.8365951019
  C        21.7346082925        5.9120534409        4.2370881046
  C        24.2582349950        6.4138908954        4.8277610704
  C        24.8450438240        5.5406025239        3.8588603095
  C        26.2116327586        5.2508392056        3.8407319861
  C        27.0972833736        5.7891428780        4.8314390058
  C        26.5163974362        6.6383006689        5.8321059621
  C        25.1572351826        6.9442576007        5.8068850101
  C        21.9524480433        4.4241392604        4.6141347111
  C        20.3315473724        6.2967431427        4.7616727218
  C        21.7062583811        6.1000745511        2.6932201389
  C        28.9989457335        4.6344582393        3.7910091302
  C        29.3303175923        6.0919671123        5.8238491574
  H        24.2346817495        5.1208588843        3.0499781406
  H        26.6017207698        4.6065864756        3.0425289577
  H        27.1362106924        7.0551932352        6.6367780511
  H        24.7406434185        7.6100994444        6.5762712328
  H        21.9485701312        4.3046547858        5.7172427408
  H        22.8984133109        4.0007679425        4.2312883997
  H        21.1171711567        3.8187387869        4.2089197453
  H        20.0638013585        7.3361108234        4.4934104627
  H        19.5900314208        5.6069700675        4.3075815370
  H        20.2758964909        6.2050370950        5.8654504794
  H        21.5481651487        7.1677664726        2.4389720344
  H        22.6356982669        5.7699855482        2.1896915687
  H        20.8580418461        5.5160048046        2.2782217128
  H        28.8840596533        5.0809966363        2.7805489321
  H        30.0802139771        4.5109139615        3.9716777754
  H        28.5188528138        3.6323191157        3.7867436333
  H        30.3660844528        5.7671699649        5.6238100764
  H        29.3080237614        7.2015079174        5.7989783880
  H        29.0592195429        5.7759330976        6.8542329475
  S         4.4549076408       -0.5141393791        2.4638741757
  N        -1.5629155854        2.2863054813        1.7781708850
  C         4.0392725488        0.9816740920        1.8075369789
  C         5.1453740492        1.8890113168        1.2076949721
  C         2.6214314147        1.3873589539        1.7964164142
  C         2.0357605373        2.2598033925        0.8260237988
  C         0.6684690636        2.5460704591        0.8034864422
  C        -0.2187900780        2.0055743499        1.7908968050
  C         0.3609458212        1.1598563469        2.7949615869
  C         1.7209884223        0.8570809460        2.7743355005
  C         4.9278997441        3.3770302346        1.5847064594
  C         6.5483963193        1.5040882325        1.7321011062
  C         5.1737247874        1.7008119511       -0.3361327492
  C        -2.1194329927        3.1651486704        0.7518519583
  C        -2.4511235500        1.7081508432        2.7850623942
  H         2.6478670848        2.6825922718        0.0202551549
  H         0.2795679841        3.1903232545        0.0047584172
  H        -0.2597421471        0.7431462265        3.5991591220
  H         2.1373141458        0.1951157558        3.5471997285
  H         4.9319364382        3.4965635807        2.6878094700
  H         3.9819199806        3.8005636916        1.2020881535
  H         5.7632079899        3.9822687612        1.1793205662
  H         6.8160370906        0.4646992331        1.4637793740
  H         7.2899402555        2.1937423846        1.2778607432
  H         6.6043049193        1.5958074722        2.8358507073
  H         5.3318280569        0.6330993385       -0.5903091706
  H         4.2443792477        2.0307532470       -0.8398511082
  H         6.0220036675        2.2847506093       -0.7511996981
  H        -2.0035352256        2.7266478822       -0.2617879864
  H        -3.2008114506        3.2873393932        0.9325981589
  H        -1.6386763613        4.1670488761        0.7564918623
  H        -3.4872807507        2.0315396149        2.5848359588
  H        -2.4294723374        0.5985196859        2.7696744518
  H        -2.1773664734        2.0324724811        3.8123544737
  S        35.8642246228        3.3845777756        5.4904469205
  N        41.8805018936        6.1965094374        4.8241246196
  C        36.2803317717        4.8812464106        4.8365726004
  C        35.1746467155        5.7894637263        4.2370889107
  C        37.6980887557        5.2875272768        4.8277614698
  C        38.2851491598        6.1607694631        3.8588910746
  C        39.6516149344        6.4501898731        3.8407875848
  C        40.5370733556        5.9118170366        4.8312428247
  C        39.9562508856        5.0629598122        5.8318968476
  C        38.5972721985        4.7571619792        5.8068573726
  C        35.3925692650        7.2773570318        4.6141417159
  C        33.7715765489        5.4048606292        4.7616793178
  C        35.1462427584        5.6014359027        2.6932471395
  C        42.4389273857        7.0667418526        3.7909910242
  C        42.7702973860        5.6090485699        5.8237151812
  H        37.6746723867        6.5806321081        3.0500610645
  H        40.0417616920        7.0944616240        3.0423991420
  H        40.5761032856        4.6460106564        6.6367232675
  H        38.1805213105        4.0913905064        6.5763061737
  H        35.3887261046        7.3968373025        5.7172527259
  H        36.3385382332        7.7006898815        4.2312827451
  H        34.5573138448        7.8828115943        4.2089629844
  H        33.5037901253        4.3654840208        4.4934742337
  H        33.0300670381        6.0946106472        4.3075402014
  H        33.7158902731        5.4966185304        5.8654550638
  H        34.9879071544        4.5337806949        2.4390239044
  H        36.0757558306        5.9313040191        2.1897269893
  H        34.2981518030        6.1856696653        2.2782212897
  H        42.3241542778        6.6205943151        2.7803557150
  H        43.5201918775        7.1903071030        3.9717615009
  H        41.9587503010        8.0688368994        3.7871070164
  H        43.8060916720        5.9337767827        5.6236176162
  H        42.7480194521        4.4995179411        5.7991202716
  H        42.4991750495        5.9253709999        6.8539938647
  S        44.7749640624        4.4146755328        2.4637991565
  N        38.7569239275        1.6141528122        1.7782790628
  C        44.3593356242        2.9188866920        1.8075164200
  C        45.4653436387        2.0115115765        1.2076941692
  C        42.9415668850        2.5131827715        1.7964060837
  C        42.3556444663        1.6407748409        0.8260686124
  C        40.9885629091        1.3546559591        0.8036267921
  C        40.1014264970        1.8950370266        1.7909593636
  C        40.6811281013        2.7406744936        2.7948813566
  C        42.0409031412        3.0434618373        2.7743271267
  C        45.2478055760        0.5235147592        1.5847072521
  C        46.8683727025        2.3963841996        1.7321013038
  C        45.4937478712        2.1997319338       -0.3361043956
  C        38.2005991963        0.7353805082        0.7519573227
  C        37.8689137602        2.1925678733        2.7850395940
  H        42.9678961393        1.2180150193        0.0202176280
  H        40.5995634224        0.7104529293        0.0046820659
  H        40.0603697760        3.1574804796        3.5991883507
  H        42.4573788431        3.7055289180        3.5471315464
  H        45.2517659575        0.4039893162        2.6878194033
  H        44.3018342287        0.1000070659        1.2020378939
  H        46.0831112795       -0.0817732977        1.1793894406
  H        47.1360117581        3.4357950033        1.4638360319
  H        47.6099220651        1.7067722477        1.2777989654
  H        46.9243257219        2.3046145900        2.8358521787
  H        45.6520816097        3.2674148416       -0.5902396852
  H        44.5643273677        1.8700052006       -0.8398200750
  H        46.3419050476        1.6156380567       -0.7511997249
  H        38.3164337335        1.1739164897       -0.2616724357
  H        37.1192191733        0.6131724273        0.9327421630
  H        38.6813347630       -0.2665261541        0.7565326968
  H        36.8327218861        1.8692938573        2.5847653351
  H        37.8906901795        3.3021837661        2.7695108929
  H        38.1424881535        1.8683544364        3.8123987561
  S        49.3043365510        8.3169116827        5.4904953408
  N        55.3205394603        5.5042018768        4.8244988733
  C        49.7203856882        6.8202251483        4.8365697743
  C        48.6146578086        5.9120696096        4.2370830658
  C        51.1381681202        6.4138747099        4.8277537252
  C        51.7250182903        5.5406006974        3.8588627181
  C        53.0917435857        5.2509252560        3.8408948705
  C        53.9768985889        5.7892241813        4.8314530051
  C        53.3964472246        6.6381637033        5.8319482021
  C        52.0372188298        6.9442267214        5.8068806029
  C        48.8324724644        4.4241649395        4.6141295737
  C        47.2115995996        6.2967358243        4.7616729974
  C        48.5862675815        6.1000757772        2.6932460699
  C        55.8789298636        4.6344426981        3.7909942482
  C        56.2103017238        6.0919771211        5.8238646617
  H        51.1146771993        5.1208869461        3.0499899979
  H        53.4816508697        4.6066306916        3.0425642728
  H        54.0161361770        7.0552016404        6.6367501134
  H        51.6206456646        7.6100557781        6.5762436202
  H        48.8285790297        4.3046634649        5.7172389112
  H        49.7784294791        4.0007830961        4.2312774236
  H        47.9971886151        3.8187689541        4.2089176709
  H        46.9438175062        7.3360982699        4.4934048078
  H        46.4700774035        5.6069586954        4.3075802195
  H        47.1559173148        6.2050334381        5.8654536905
  H        48.4281713098        7.1677562119        2.4389846929
  H        49.5157053822        5.7699746218        2.1897227273
  H        47.7380507383        5.5160069715        2.2782427005
  H        55.7640641948        5.0809923249        2.7805556414
  H        56.9602048280        4.5109131610        3.9716779285
  H        55.3988639822        3.6323108732        3.7867223236
  H        57.2460688181        5.7671679354        5.6238208513
  H        56.1880219407        7.2014963557        5.7989813170
  H        55.9392181582        5.7759466802        6.8542284039
  S        31.3349211378       -0.5141449166        2.4638685751
  N        25.3168398697        2.2863526642        1.7781808145
  C        30.9193043651        0.9816761536        1.8075290882
  C        32.0253625060        1.8890105720        1.2076894021
  C        29.5014201042        1.3873913250        1.7964086791
  C        28.9159352893        2.2597884563        0.8260127417
  C        27.5482508046        2.5460687401        0.8035562259
  C        26.6615144142        2.0055051752        1.7908979634
  C        27.2407152363        1.1599350253        2.7949127760
  C        28.6011871425        0.8570209634        2.7743703959
  C        31.8079078502        3.3770178464        1.5847046562
  C        33.4283896922        1.5040938912        1.7320976202
  C        32.0537331395        1.7008111865       -0.3361167599
  C        24.7605520792        3.1651639388        0.7518395935
  C        24.4288476304        1.7081416456        2.7850674044
  H        29.5278898096        2.6825790741        0.0202684412
  H        27.1596325263        3.1902924315        0.0047767047
  H        26.6203375238        0.7431347194        3.5991298134
  H        29.0173307698        0.1951431901        3.5471733078
  H        31.8119469152        3.4965619866        2.6878082735
  H        30.8619265826        3.8005584600        1.2020823326
  H        32.6432127045        3.9822520904        1.1793208264
  H        33.6960356204        0.4647043864        1.4637738925
  H        34.1699319410        2.1937472419        1.2778502615
  H        33.4843115610        1.5958116838        2.8358476170
  H        32.2118338243        0.6331076642       -0.5903009305
  H        31.1243753646        2.0307557265       -0.8398277552
  H        32.9019976384        2.2847538879       -0.7511913942
  H        24.8764634133        2.7266586954       -0.2617850435
  H        23.6791755734        3.2873560970        0.9325725608
  H        25.2413143388        4.1670546634        0.7564720006
  H        23.3926952832        2.0315218398        2.5848574118
  H        24.4505177515        0.5985223184        2.7696953645
  H        24.7026152160        2.0324589188        3.8123458982
  S         8.9841668859       11.1855289047        5.4904796238
  N        15.0004763830       13.9975246476        4.8241439009
  C         9.4003239444       12.6822431363        4.8365853681
  C         8.2946036348       13.5904772245        4.2370824650
  C        10.8182142136       13.0885328701        4.8277728079
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  H        27.1362158686       14.8561965858       12.6967849132
  H        24.7406387322       15.4111047431       12.6362774660
  H        21.9485701379       12.1056545452       11.7772427389
  H        22.8984135674       11.8017674811       10.2912880827
  H        21.1171705191       11.6197381856       10.2689190913
  H        20.0638011438       15.1371107197       10.5534105495
  H        19.5900308175       13.4079693201       10.3675813280
  H        20.2758964140       14.0060370926       11.9254503034
  H        21.5481650833       14.9687666782        8.4989718030
  H        22.6356980038       13.5709855059        8.2496908058
  H        20.8580411823       13.3170043630        8.3382214302
  H        28.8840593618       12.8819971467        8.8405480187
  H        30.0802137768       12.3119132636       10.0316769370
  H        28.5188522501       11.4333175024        9.8467432929
  H        30.3660867332       13.5681701463       11.6838102450
  H        29.3080243180       15.0025079366       11.8589784906
  H        29.0592199563       13.5769336393       12.9142346549
  S         4.4549096425        7.2868551240        8.5238749566
  N        -1.5629074234       10.0873034232        7.8381704065
  C         4.0392751061        8.7826691370        7.8675391940
  C         5.1453726108        9.6900128660        7.2676967090
  C         2.6214267287        9.1883576356        7.8564174422
  C         2.0357702020       10.0608039165        6.8860198971
  C         0.6684635999       10.3470769476        6.8634788761
  C        -0.2187996626        9.8065755119        7.8508983759
  C         0.3609432634        8.9608551463        8.8549639569
  C         1.7209909381        8.6580803354        8.8343343382
  C         4.9279008154       11.1780309179        7.6447066240
  C         6.5483981371        9.3050885842        7.7921002632
  C         5.1737265073        9.5018110912        5.7238670997
  C        -2.1194339062       10.9661483053        6.8118531867
  C        -2.4511247265        9.5091510647        8.8450624143
  H         2.6478659216       10.4835927731        6.0802559452
  H         0.2795657206       10.9913237855        6.0647588064
  H        -0.2597455940        8.5441461262        9.6591607355
  H         2.1373135807        7.9961155117        9.6071998512
  H         4.9319367842       11.2975633736        8.7478096905
  H         3.9819195717       11.6015636686        7.2620878063
  H         5.7632082471       11.7832706636        7.2393205896
  H         6.8160377428        8.2656994836        7.5237792201
  H         7.2899430025        9.9947429092        7.3378605983
  H         6.6043050360        9.3968072539        8.8958508006
  H         5.3318283751        8.4340997063        5.4696902412
  H         4.2443784814        9.8317534028        5.2201480692
  H         6.0220045289       10.0857508283        5.3087983836
  H        -2.0035353279       10.5276475210        5.7982118384
  H        -3.2008109974       11.0883390384        6.9925982439
  H        -1.6386762112       11.9680483691        6.8164928451
  H        -3.4872805633        9.8325393625        8.6448355075
  H        -2.4294721463        8.3995195246        8.8296748415
  H        -2.1773666770        9.8334731069        9.8723543058
  S        35.8642242997       11.1855782395       11.5504479632
  N        41.8804953897       13.9975071938       10.8841242878
  C        36.2803329421       12.6822472495       10.8965730689
  C        35.1746452212       13.5904635856       10.2970891553
  C        37.6980900942       13.0885273534       10.8877609650
  C        38.2851509075       13.9617680533        9.9188928645
  C        39.6516119461       14.2511905419        9.9007849456
  C        40.5370822501       13.7128194520       10.8912413900
  C        39.9562506668       12.8639558695       11.8919017217
  C        38.5972719243       12.5581618060       11.8668563823
  C        35.3925691655       15.0783572147       10.6741412696
  C        33.7715759358       13.2058604982       10.8216789983
  C        35.1462432948       13.4024355526        8.7532465406
  C        42.4389268559       14.8677411743        9.8509913064
  C        42.7702967475       13.4100488556       11.8837142125
  H        37.6746725219       14.3816324663        9.1100594538
  H        40.0417629198       14.8954619100        9.1023982292
  H        40.5761033853       12.4470118445       12.6967225967
  H        38.1805216314       11.8923905083       12.6363060753
  H        35.3887259448       15.1978376009       11.7772529896
  H        36.3385385271       15.5016901539       10.2912826819
  H        34.5573136988       15.6838121327       10.2689625856
  H        33.5037900494       12.1664839960       10.5534743087
  H        33.0300668882       13.8956106419       10.3675400535
  H        33.7158901167       13.2976187404       11.9254551601
  H        34.9879072677       12.3347804585        8.4990240740
  H        36.0757561112       13.7323035927        8.2497265569
  H        34.2981520140       13.9866696160        8.3382211776
  H        42.3241544555       14.4215944225        8.8403554546
  H        43.5201915011       14.9913064871       10.0317618939
  H        41.9587500645       15.8698367290        9.8471075869
  H        43.8060908416       13.7347766520       11.6836167852
  H        42.7480193061       12.3005178725       11.8591202386
  H        42.4991748509       13.7263715587       12.9139934813
  S        44.7749638737       12.2156778300        8.5237990230
  N        38.7569272020        9.4151542602        7.8382796108
  C        44.3593360424       10.7198880798        7.8675169782
  C        45.4653428795        9.8125113564        7.2676946708
  C        42.9415649340       10.3141831494        7.8564064873
  C        42.3556479574        9.4417751131        6.8860676137
  C        40.9885609926        9.1556536813        6.8636239204
  C        40.1014220298        9.6960348764        7.8509576824
  C        40.6811233953       10.5416763235        8.8548854002
  C        42.0409082752       10.8444623162        8.8343258177
  C        45.2478055036        8.3245148110        7.6447071707
  C        46.8683725640       10.1973839961        7.7921006894
  C        45.4937481458       10.0007323737        5.7238958502
  C        38.2005991997        8.5363803797        6.8119575676
  C        37.8689130311        9.9935677583        8.8450395197
  H        42.9678960714        9.0190149432        6.0802175057
  H        40.5995632094        8.5114528843        6.0646819888
  H        40.0603700849       10.9584797687        9.6591878257
  H        42.4573786972       11.5065287607        9.6071315566
  H        45.2517658273        8.2049895776        8.7478189910
  H        44.3018341619        7.9010073840        7.2620375751
  H        46.0831111718        7.7192267393        7.2393893859
  H        47.1360116584       11.2367949272        7.5238359502
  H        47.6099221622        9.5077722920        7.3377989567
  H        46.9243253044       10.1056149781        8.8958522505
  H        45.6520816913       11.0684147550        5.4697602271
  H        44.5643270479        9.6710054561        5.2201797153
  H        46.3419050211        9.4166383079        5.3088000229
  H        38.3164339475        8.9749165743        5.7983275166
  H        37.1192188984        8.4141725771        6.9927422832
  H        38.6813348245        7.5344741579        6.8165330125
  H        36.8327216409        9.6702941025        8.6447652030
  H        37.8906903511       11.1031841434        8.8295112611
  H        38.1424880556        9.6693542675        9.8723987516
  S        49.3043366626       16.1179068503       11.5504941230
  N        55.3205599537       13.3051958677       10.8844991954
  C        49.7203850506       14.6212233458       10.8965672563
  C        48.6146588479       13.7130704524       10.2970813895
  C        51.1381617762       14.2148744288       10.8877524799
  C        51.7250225196       13.3415993902        9.9188617575
  C        53.0917448970       13.0519333391        9.9009059726
  C        53.9768719185       13.5902306395       10.8914531839
  C        53.3964454912       14.4391561286       11.8919369366
  C        52.0372214936       14.7452269787       11.8668838529
  C        48.8324728132       12.2251659383       10.6741291384
  C        47.2116007052       14.0977354211       10.8216726180
  C        48.5862676238       13.9010755453        8.7532465061
  C        55.8789309062       12.4354406984        9.8509931389
  C        56.2103026420       13.8929782824       11.8838651908
  H        51.1146753688       12.9218881821        9.1099915918
  H        53.4816474983       12.4076310553        9.1025640796
  H        54.0161334469       14.8562038685       12.6967501879
  H        51.6206443881       15.4110551789       12.6362439310
  H        48.8285790692       12.1056637475       11.7772381259
  H        49.7784290000       11.8017840988       10.2912774574
  H        47.9971896343       11.6197712315       10.2689176526
  H        46.9438171003       15.1370977068       10.5534045769
  H        46.4700795544       13.4079591129       10.3675805012
  H        47.1559174343       14.0060334569       11.9254532487
  H        48.4281713554       14.9687556398        8.4989846088
  H        49.5157044475       13.5709748943        8.2497240996
  H        47.7380514523       13.3170075996        8.3382438528
  H        55.7640640470       12.8819920765        8.8405548205
  H        56.9602068555       12.3119113646       10.0316764463
  H        55.3988646109       11.4333095760        9.8467205195
  H        57.2460714578       13.5681683931       11.6838223451
  H        56.1880219669       15.0024961994       11.8589813023
  H        55.9392185035       13.5769472839       12.9142294465
  S        31.3349214433        7.2868465423        8.5238689646
  N        25.3168688804       10.0873465967        7.8381802256
  C        30.9193059669        8.7826703291        7.8675346319
  C        32.0253639653        9.6900122067        7.2676922868
  C        29.5014074135        9.1883914670        7.8564110068
  C        28.9159521840       10.0607838444        6.8860145976
  C        27.5482502525       10.3470877920        6.8635289800
  C        26.6614674297        9.8065155921        7.8508966062
  C        27.2407111760        8.9609191818        8.8549349793
  C        28.6011993217        8.6580226016        8.8343606711
  C        31.8079081749       11.1780187679        7.6447051793
  C        33.4283908764        9.3050936828        7.7920977547
  C        32.0537330380        9.5018104317        5.7238823738
  C        24.7605520093       10.9661611203        6.8118430299
  C        24.4288489758        9.5091428413        8.8450657534
  H        29.5278892093       10.4835809262        6.0802663399
  H        27.1596301440       10.9912921525        6.0647769216
  H        26.6203350373        8.5441366120        9.6591305688
  H        29.0173312484        7.9961417634        9.6071750018
  H        31.8119468837       11.2975622718        8.7478088771
  H        30.8619255629       11.6015598232        7.2620819279
  H        32.6432140145       11.7832552030        7.2393204143
  H        33.6960351712        8.2657041514        7.5237740564
  H        34.1699346326        9.9947485783        7.3378497975
  H        33.4843112130        9.3968115330        8.8958478537
  H        32.2118339493        8.4341071822        5.4696991453
  H        31.1243743989        9.8317560297        5.2201700558
  H        32.9019985765       10.0857545532        5.3088070763
  H        24.8764644393       10.5276578614        5.7982151184
  H        23.6791766292       11.0883548106        6.9925740220
  H        25.2413159104       11.9680547928        6.8164734412
  H        23.3926955732        9.8325221459        8.6448560096
  H        24.4505180774        8.3995208100        8.8296958619
  H        24.7026154136        9.8334593968        9.8723471457
    1088
 i =       31, E =     -3369.1952255941
  S         8.9846651535        3.3845777337        5.4913324614
  N        15.0007724412        6.1961395084        4.8246205675
  C         9.4000199823        4.8812316114        4.8367797161
  C         8.2946093644        5.7895125000        4.2371547472
  C        10.8181773894        5.2875287102        4.8269068018
  C        11.4052770400        6.1603701595        3.8584193379
  C        12.7720136216        6.4499069089        3.8402794246
  C        13.6572552590        5.9114851227        4.8313233265
  C        13.0770140173        5.0629619956        5.8327290115
  C        11.7164924384        4.7573817936        5.8070426880
  C         8.5127703786        7.2772751428        4.6146558562
  C         6.8913164867        5.4056646730        4.7611581552
  C         8.2662175647        5.6008487725        2.6933412153
  C        15.5594648678        7.0676801078        3.7926138049
  C        15.8912447188        5.6079325196        5.8231460696
  H        10.7948306744        6.5816137583        3.0492395190
  H        13.1625753581        7.0937532055        3.0416597168
  H        13.6957865170        4.6457430754        6.6376274531
  H        11.3001027267        4.0925028081        6.5768262144
  H         8.5069550139        7.3974010530        5.7177657545
  H         9.4597049796        7.6999924342        4.2335323383
  H         7.6781787688        7.8827322397        4.2083022256
  H         6.6228366972        4.3665813869        4.4928378858
  H         6.1504695713        6.0961402457        4.3070126748
  H         6.8352719766        5.4973490982        5.8647980837
  H         8.1075811663        4.5331081103        2.4391694228
  H         9.1955974946        5.9304102987        2.1893158347
  H         7.4178024296        6.1850545727        2.2790118996
  H        15.4447227090        6.6223186090        2.7815758551
  H        16.6406670632        7.1912976037        3.9742572275
  H        15.0789006442        8.0696240481        3.7901541582
  H        16.9269235727        5.9322730718        5.6217854418
  H        15.8677541932        4.4984578341        5.7981911488
  H        15.6221037049        5.9241196616        6.8540053834
  S        17.8944971553        4.4145075158        2.4650109893
  N        11.8768000046        1.6142428611        1.7784902891
  C        17.4796104816        2.9188148537        1.8078303570
  C        18.5853869765        2.0114375963        1.2078120019
  C        16.0614045178        2.5131516744        1.7955573708
  C        15.4754469260        1.6412180379        0.8253848209
  C        14.1082867699        1.3550496845        0.8027381061
  C        13.2209806200        1.8952435118        1.7907482721
  C        13.8003195131        2.7408090366        2.7954607578
  C        15.1614400069        3.0432187400        2.7742966171
  C        18.3676278268        0.5235587828        1.5852668931
  C        19.9886223793        2.3955958909        1.7316047285
  C        18.6137658034        2.2003214314       -0.3359680619
  C        11.3200996173        0.7343094708        0.7531618790
  C        10.9878936823        2.1934977863        2.7840547472
  H        16.0877491162        1.2172094013        0.0191624847
  H        13.7186842401        0.7114788804        0.0034171995
  H        13.1803693919        3.1579883629        3.5996355999
  H        15.5775506780        3.7045628682        3.5474759017
  H        18.3735894742        0.4033973971        2.6883795555
  H        17.4206839268        0.1006620047        1.2043632225
  H        19.2022740748       -0.0817317965        1.1787591341
  H        20.2569104589        3.4347222701        1.4632239380
  H        20.7295400190        1.7052847717        1.2772896740
  H        20.0449460874        2.3039091484        2.8352254933
  H        18.7724031695        3.2681025011       -0.5900262869
  H        17.6844909336        1.8709305280       -0.8402261239
  H        19.4622556946        1.6162689376       -0.7503837876
  H        11.4362389392        1.1720883465       -0.2608196717
  H        10.2387099334        0.6123056041        0.9345860005
  H        11.8009817948       -0.2675556921        0.7592286574
  H         9.9517631608        1.8708991669        2.5822917608
  H        11.0111540991        3.3030694756        2.7682939141
  H        11.2591445858        1.8692702445        3.8120669339
  S        22.4248043304        8.3169124891        5.4913927589
  N        28.4406100380        5.5046735623        4.8249776705
  C        22.8400909767        6.8202095673        4.8367562205
  C        21.7346191449        5.9120313568        4.2371512105
  C        24.2583193382        6.4139351926        4.8269945255
  C        24.8449715316        5.5409606137        3.8582901696
  C        26.2123324066        5.2511841355        3.8404171806
  C        27.0971247338        5.7895283855        4.8314726038
  C        26.5173970861        6.6381654458        5.8328699168
  C        25.1562528981        6.9440261796        5.8070243551
  C        21.9526795998        4.4242457372        4.6146441096
  C        20.3313500666        6.2959318289        4.7611460284
  C        21.7062536068        6.1006583095        2.6933443381
  C        28.9994950591        4.6334882308        3.7925824756
  C        29.3312931853        6.0931250133        5.8233186762
  H        24.2349535793        5.1199174577        3.0492385715
  H        26.6025288275        4.6073118488        3.0418095547
  H        27.1358546929        7.0554242818        6.6376673365
  H        24.7402933963        7.6089161658        6.5767394772
  H        21.9468027140        4.3041022527        5.7177529190
  H        22.8995917468        4.0014753028        4.2335438242
  H        21.1180514966        3.8188374204        4.2082566513
  H        20.0628645822        7.3350075827        4.4927758095
  H        19.5904816412        5.6054496725        4.3070521522
  H        20.2752959141        6.2043066252        5.8647912983
  H        21.5478313230        7.1684281028        2.4391228046
  H        22.6355481936        5.7708887093        2.1892975903
  H        20.8577132735        5.5166163756        2.2790256018
  H        28.8846422561        5.0792815141        2.7817644914
  H        30.0806546061        4.5099486051        3.9742281853
  H        28.5189711598        3.6315494127        3.7898340858
  H        30.3668715048        5.7686531697        5.6219413414
  H        29.3077712910        7.2025796000        5.7980258542
  H        29.0621288996        5.7771764708        6.8542366791
  S         4.4544027703       -0.5139805314        2.4650634884
  N        -1.5633381520        2.2862620630        1.7783887689
  C         4.0395567901        0.9817642968        1.8078133823
  C         5.1453943078        1.8890647298        1.2078053592
  C         2.6213772238        1.3873606400        1.7956224181
  C         2.0356812397        2.2594176950        0.8252470730
  C         0.6679993861        2.5455595151        0.8028181342
  C        -0.2187463870        2.0052584512        1.7906695936
  C         0.3599732887        1.1598754145        2.7954062647
  C         1.7216687071        0.8573010072        2.7743276429
  C         4.9276907205        3.3769733714        1.5852657838
  C         6.5486078530        1.5048833720        1.7316048445
  C         5.1737328969        1.7002209122       -0.3359884518
  C        -2.1198823031        3.1662442912        0.7530011013
  C        -2.4521022688        1.7071648125        2.7841257877
  H         2.6476713113        2.6833624659        0.0192475743
  H         0.2787246478        3.1892722565        0.0034806537
  H        -0.2596788485        0.7426307427        3.5995997966
  H         2.1374531031        0.1961537971        3.5475035949
  H         4.9337570515        3.4971305653        2.6883757881
  H         3.9807489967        3.7998869274        1.2044077584
  H         5.7623613439        3.9821912167        1.1786863647
  H         6.8169216117        0.4657706182        1.4631644108
  H         7.2895034150        2.1952254344        1.2773409915
  H         6.6049113176        1.5965192083        2.8352270319
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  N        25.3165898196       10.0872732569        7.8383908060
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  C        28.6013087260        8.6584456118        8.8342641195
  C        31.8076999075       11.1779959581        7.6452720881
  C        33.4286382075        9.3058743899        7.7916111609
  C        32.0537421363        9.5012098704        5.7239863377
  C        24.7601434115       10.9672154898        6.8130453380
  C        24.4279221819        9.5081948039        8.8440804061
  H        29.5277903533       10.4844054443        6.0791496692
  H        27.1587356689       10.9902728964        6.0634687675
  H        26.6203297772        8.5435992110        9.6596176887
  H        29.0175409661        7.9970946073        9.6075784652
  H        31.8137660675       11.2981243023        8.7483786927
  H        30.8607480599       11.6008824640        7.2643983577
  H        32.6423690508       11.7831702146        7.2386831567
  H        33.6969157675        8.2667710953        7.5231548462
  H        34.1694964143        9.9962411594        7.3373232877
  H        33.4849117170        9.3975273476        8.8952313858
  H        32.2121638493        8.4334217276        5.4699304228
  H        31.1245194411        9.8308404472        5.2197947337
  H        32.9023461520       10.0851313552        5.3096563728
  H        24.8762775796       10.5294861325        5.7990629466
  H        23.6786956760       11.0891887493        6.9944489751
  H        25.2409748735       11.9690667615        6.8191894465
  H        23.3917776203        9.8309193476        8.6423560749
  H        24.4509884668        8.3986194896        8.8284661175
  H        24.6992875430        9.8325339852        9.8720082308
    1088
 i =       32, E =     -3369.1954229658
  S         8.9850941200        3.3847090342        5.4920501808
  N        15.0011162253        6.1958766616        4.8249852102
  C         9.3997060444        4.8813668464        4.8369256837
  C         8.2945839414        5.7895427529        4.2372573629
  C        10.8179742324        5.2872546202        4.8264547396
  C        11.4053323534        6.1602488483        3.8575978765
  C        12.7725855572        6.4495459016        3.8400596020
  C        13.6574872067        5.9111699422        4.8314876296
  C        13.0767779440        5.0630159648        5.8331289124
  C        11.7165289354        4.7579474914        5.8069531633
  C         8.5129635319        7.2771693887        4.6151570337
  C         6.8911747713        5.4064066831        4.7607103645
  C         8.2661927053        5.6003045475        2.6934615900
  C        15.5598824205        7.0685499843        3.7940459268
  C        15.8919919461        5.6068827692        5.8226461652
  H        10.7953207190        6.5821496656        3.0489710165
  H        13.1633565738        7.0929945285        3.0411615140
  H        13.6956397417        4.6455361790        6.6384994414
  H        11.2997363433        4.0935341951        6.5772591678
  H         8.5053075809        7.3978892442        5.7182329813
  H         9.4607251515        7.6993286066        4.2355583005
  H         7.6790454312        7.8826950978        4.2076728718
  H         6.6219843778        4.3676297779        4.4921745541
  H         6.1509167294        6.0974146891        4.3066051053
  H         6.8347187164        5.4980796289        5.8642197558
  H         8.1072803428        4.5325557329        2.4392856817
  H         9.1954268175        5.9295818699        2.1889939603
  H         7.4175302788        6.1844571301        2.2796587487
  H        15.4453226291        6.6238987317        2.7826117615
  H        16.6410419587        7.1921738157        3.9765403089
  H        15.0789953153        8.0703922016        3.7930121525
  H        16.9275696352        5.9307825572        5.6200800619
  H        15.8675734376        4.4974511494        5.7973126461
  H        15.6247582957        5.9230133000        6.8540471468
  S        17.8940518399        4.4142172845        2.4660198058
  N        11.8764830453        1.6142282838        1.7785976504
  C        17.4799016561        2.9186070796        1.8080707979
  C        18.5854072431        2.0113878655        1.2079542518
  C        16.0615615366        2.5133559533        1.7950707082
  C        15.4754392995        1.6414171975        0.8244062038
  C        14.1077087447        1.3555081340        0.8022206639
  C        13.2207288001        1.8954694081        1.7906422380
  C        13.8003485051        2.7408002031        2.7956035608
  C        15.1613353185        3.0426894893        2.7740461052
  C        18.3674603252        0.5236431565        1.5858086771
  C        19.9887556001        2.3948653106        1.7311803810
  C        18.6137930888        2.2008696640       -0.3357994819
  C        11.3197340538        0.7333054475        0.7541876347
  C        10.9870902187        2.1943766547        2.7831681664
  H        16.0872984062        1.2168535980        0.0186711977
  H        13.7179131051        0.7125400661        0.0024693414
  H        13.1803013260        3.1583902387        3.6000540828
  H        15.5776872391        3.7036366072        3.5477045264
  H        18.3752846443        0.4028892729        2.6888899548
  H        17.4196781327        0.1013000434        1.2064547977
  H        19.2014304743       -0.0817177265        1.1781610396
  H        20.2577169074        3.4336949772        1.4625815389
  H        20.7291084267        1.7040475584        1.2768921771
  H        20.0455109033        2.3031958333        2.8346719350
  H        18.7726999877        3.2686657522       -0.5898413517
  H        17.6846758070        1.8717774225       -0.8405286390
  H        19.4625398974        1.6168881508       -0.7497038627
  H        11.4359881588        1.1703943297       -0.2601332745
  H        10.2383240075        0.6115397368        0.9362515037
  H        11.8007138047       -0.2685436171        0.7617482435
  H         9.9510245340        1.8724832675        2.5799994558
  H        11.0115271972        3.3039095795        2.7671490034
  H        11.2561455813        1.8700714694        3.8117677348
  S        22.4252373982        8.3167760293        5.4921032992
  N        28.4410463118        5.5049287812        4.8253339531
  C        22.8397609765        6.8200909482        4.8368948766
  C        21.7346002262        5.9120018668        4.2372463556
  C        24.2580451641        6.4141808856        4.8264949690
  C        24.8452378553        5.5410798500        3.8575371169
  C        26.2127148761        5.2515824489        3.8402272069
  C        27.0973137082        5.7898816267        4.8316652206
  C        26.5169908170        6.6381130723        5.8332285609
  C        25.1564851874        6.9434332922        5.8069674129
  C        21.9528779585        4.4243646430        4.6151457556
  C        20.3312189431        6.2951926975        4.7606955524
  C        21.7062300411        6.1012048901        2.6934695870
  C        28.9999006318        4.6326042849        3.7940012620
  C        29.3320328117        6.0941928516        5.8228322735
  H        24.2353903511        5.1193532287        3.0489130586
  H        26.6033306041        4.6080358425        3.0412885054
  H        27.1357291338        7.0556283024        6.6385883494
  H        24.7399044971        7.6079055590        6.5771929978
  H        21.9451594002        4.3036217809        5.7182184746
  H        22.9006189250        4.0021464594        4.2355812199
  H        21.1189337901        3.8188795305        4.2076297469
  H        20.0620139135        7.3339582988        4.4921187979
  H        19.5909341703        5.6041821824        4.3066412008
  H        20.2747463622        6.2035755079        5.8642087043
  H        21.5475226996        7.1689756959        2.4392343293
  H        22.6353739284        5.7717275537        2.1889753537
  H        20.8574497137        5.5172139894        2.2796743339
  H        28.8852508428        5.0777017129        2.7827993046
  H        30.0810504648        4.5090605884        3.9765358641
  H        28.5190445778        3.6307809355        3.7927043820
  H        30.3675368567        5.7701268435        5.6202338017
  H        29.3076018868        7.2036000249        5.7971393017
  H        29.0647714910        5.7782927806        6.8542785122
  S         4.4539621748       -0.5137065054        2.4660732476
  N        -1.5635926994        2.2862538355        1.7784936495
  C         4.0398978153        0.9819387793        1.8080600756
  C         5.1454235557        1.8891183949        1.2079415405
  C         2.6215394608        1.3871829826        1.7951081295
  C         2.0355566640        2.2592038285        0.8243230415
  C         0.6675621106        2.5451036358        0.8022508203
  C        -0.2191227324        2.0050186529        1.7905774505
  C         0.3601224423        1.1598162342        2.7955824317
  C         1.7214475347        0.8578388792        2.7740889949
  C         4.9275180857        3.3768953307        1.5858129228
  C         6.5487498632        1.5056059126        1.7311840597
  C         5.1737604626        1.6996684285       -0.3358355473
  C        -2.1202773168        3.1672688200        0.7540048602
  C        -2.4529424300        1.7062654244        2.7832571190
  H         2.6472758916        2.6837546028        0.0186922300
  H         0.2779295998        3.1882182896        0.0025001759
  H        -0.2597658487        0.7422103246        3.6000482413
  H         2.1376223047        0.1970458814        3.5477825707
  H         4.9354482237        3.4976264136        2.6888908843
  H         3.9797288380        3.7992427364        1.2065046416
  H         5.7615089849        3.9821724452        1.1780862290
  H         6.8177248237        0.4667910186        1.4625261579
  H         7.2890676901        2.1964610927        1.2769382065
  H         6.6054684385        1.5972334364        2.8346759029
  H         5.3324622961        0.6318514390       -0.5899008657
  H         4.2447102638        2.0289816791       -0.8405326321
  H         6.0226272827        2.2835081375       -0.7496754649
  H        -2.0039554418        2.7301586576       -0.2602482587
  H        -3.2016752599        3.2889220001        0.9361579557
  H        -1.6392551089        4.1690444672        0.7617525455
  H        -3.4889293269        2.0283504214        2.5800333174
  H        -2.4286136887        0.5967655812        2.7672940376
  H        -2.1836718237        2.0307413471        3.8117052076
  S        35.8651337425        3.3846501071        5.4920579441
  N        41.8812220768        6.1958750604        4.8249751785
  C        36.2796769655        4.8813616378        4.8369288804
  C        35.1745513917        5.7895576801        4.2372512927
  C        37.6979737518        5.2872704467        4.8264749948
  C        38.2851802678        6.1602938819        3.8575208289
  C        39.6527840646        6.4495702725        3.8400779472
  C        40.5372689314        5.9111130102        4.8314857743
  C        39.9570243947        5.0630819885        5.8331349598
  C        38.5963401895        4.7578734748        5.8070130190
  C        35.3929956184        7.2772369536        4.6151756261
  C        33.7711512817        5.4063964727        4.7607366460
  C        35.1462096613        5.6002950905        2.6933975134
  C        42.4398979795        7.0686227672        3.7939316329
  C        42.7720393951        5.6068066733        5.8227465064
  H        37.6753510971        6.5821730864        3.0489289467
  H        40.0433905217        7.0930250625        3.0410942734
  H        40.5756504351        4.6455171058        6.6385386506
  H        38.1797658323        4.0935574203        6.5772803334
  H        35.3853134304        7.3978776310        5.7182468716
  H        36.3407607289        7.6993333562        4.2355384159
  H        34.5590437857        7.8826591641        4.2076580070
  H        33.5020176222        4.3676159797        4.4921602799
  H        33.0309869105        6.0974253942        4.3065963660
  H        33.7147557514        5.4980820072        5.8642361890
  H        34.9872846557        4.5325448223        2.4393062383
  H        36.0754741671        5.9295952233        2.1890055081
  H        34.2975433864        6.1844710461        2.2796938520
  H        42.3253093855        6.6238776876        2.7826116614
  H        43.5210384071        7.1921278923        3.9765939971
  H        41.9589653427        8.0703694323        3.7930507509
  H        43.8075466162        5.9308119855        5.6200202657
  H        42.7475550661        4.4974420553        5.7972958862
  H        42.5047316860        5.9230337598        6.8540285358
  S        44.7740273259        4.4142851156        2.4660122060
  N        38.7563472667        1.6141964550        1.7786023040
  C        44.3599388591        2.9186558639        1.8081011372
  C        45.4654682873        2.0113670162        1.2079521546
  C        42.9415682175        2.5133179945        1.7950846273
  C        42.3556293183        1.6413760403        0.8243455787
  C        40.9875423324        1.3554665771        0.8022238952
  C        40.1009682249        1.8954999134        1.7906403805
  C        40.6801028616        2.7407356326        2.7956410019
  C        42.0415953792        3.0427679232        2.7741075549
  C        45.2474266434        0.5235356162        1.5858400898
  C        46.8688278966        2.3948831667        1.7312205225
  C        45.4937922778        2.2008910748       -0.3359127626
  C        38.1997518125        0.7332364942        0.7540894597
  C        37.8670836558        2.1944299034        2.7832523460
  H        42.9673046759        1.2168379640        0.0186119676
  H        40.5979310275        0.7125135714        0.0024155606
  H        40.0603474417        3.1584073524        3.6000806879
  H        42.4576850706        3.7036094358        3.5477292684
  H        45.2552770423        0.4029194369        2.6889082552
  H        44.2996313056        0.1013102001        1.2064237872
  H        46.0814368162       -0.0816596335        1.1781434887
  H        47.1376835458        3.4337130505        1.4625606493
  H        47.6090263148        1.7040277216        1.2768694381
  H        46.9254730002        2.3031841136        2.8346896449
  H        45.6526954122        3.2686800269       -0.5898093167
  H        44.5646244814        1.8717462562       -0.8405044724
  H        46.3425435118        1.6168756968       -0.7496493423
  H        38.3160187896        1.1704090415       -0.2601274096
  H        37.1183528499        0.6115767070        0.9362903248
  H        38.6807457738       -0.2685305590        0.7617600296
  H        36.8310715498        1.8724550095        2.5799605023
  H        37.8915637702        3.3039133276        2.7671282717
  H        38.1361889420        1.8700677548        3.8117561185
  S        49.3052514527        8.3168127900        5.4920740155
  N        55.3211467283        5.5048952115        4.8253374773
  C        49.7197783953        6.8201601573        4.8369381120
  C        48.6145613971        5.9119829834        4.2372508874
  C        51.1380315542        6.4141423537        4.8264856988
  C        51.7252799438        5.5410651929        3.8575607850
  C        53.0926226640        5.2515760936        3.8402018582
  C        53.9773567743        5.7898570952        4.8316720154
  C        53.3969357645        6.6381266159        5.8332624283
  C        52.0364792859        6.9434082949        5.8069639946
  C        48.8329132275        4.4242744420        4.6151697145
  C        47.2111549366        6.2952106912        4.7607335369
  C        48.5862305845        6.1012272319        2.6933651019
  C        55.8798667254        4.6326059272        3.7940095990
  C        56.2119929801        6.0941818246        5.8228278940
  H        51.1153447919        5.1193405710        3.0488422065
  H        53.4832969569        4.6080440295        3.0412804019
  H        54.0156719466        7.0556485482        6.6385815631
  H        51.6198699568        7.6079017499        6.5772321822
  H        48.8251777904        4.3036498505        5.7182316779
  H        49.7806721866        4.0021616462        4.2355539573
  H        47.9989445244        3.8189345848        4.2076123557
  H        46.9420489219        7.3339689939        4.4920990561
  H        46.4710096360        5.6041505691        4.3066253426
  H        47.1547969707        6.2035640680        5.8642290355
  H        48.4275324499        7.1689862871        2.4392610076
  H        49.5154248184        5.7717005774        2.1890007710
  H        47.7374529788        5.5172000349        2.2797224286
  H        55.7652589330        5.0776882082        2.7828130265
  H        56.9610357436        4.5090552371        3.9765285912
  H        55.3990656671        3.6307840674        3.7926756249
  H        57.2475220580        5.7701301357        5.6202522076
  H        56.1876053115        7.2035907169        5.7971448346
  H        55.9447762151        5.7783140474        6.8542784268
  S        31.3339845758       -0.5137016456        2.4660496754
  N        25.3163948055        2.2862498749        1.7784913232
  C        30.9198759021        0.9818894726        1.8080996387
  C        32.0254454618        1.8891270301        1.2079516143
  C        29.5015479261        1.3872086986        1.7950979043
  C        28.9154392426        2.2591967195        0.8243861050
  C        27.5477332874        2.5450900405        0.8022220848
  C        26.6606995302        2.0050616984        1.7905729536
  C        27.2402968453        1.1597590141        2.7956098747
  C        28.6013529331        0.8578983849        2.7740524205
  C        31.8075224964        3.3769407436        1.5858253126
  C        33.4288057662        1.5055943641        1.7311987332
  C        32.0537708753        1.6996569377       -0.3358865019
  C        24.7597430255        3.1672269881        0.7540659983
  C        24.4270839816        1.7063066906        2.7831971949
  H        29.5273344027        2.6837655412        0.0186580375
  H        27.1579666120        3.1881924852        0.0025192198
  H        26.6202809594        0.7421876458        3.6000333615
  H        29.0176797694        0.1970307142        3.5478129223
  H        31.8154562812        3.4976148718        2.6889012609
  H        30.8597188127        3.7992370655        1.2064905038
  H        32.6415255765        3.9821494194        1.1780764774
  H        33.6977185645        0.4667804666        1.4625110801
  H        34.1690588052        2.1964836367        1.2769150424
  H        33.4854645141        1.5972446883        2.8346874863
  H        32.2124697364        0.6318450864       -0.5898861837
  H        31.1246849316        2.0289921685       -0.8405112229
  H        32.9026327061        2.2835252450       -0.7496591390
  H        24.8760283224        2.7301840422       -0.2602479083
  H        23.6783238243        3.2889507991        0.9361123096
  H        25.2407126318        4.1690451880        0.7617213758
  H        23.3910472572        2.0283154406        2.5800712516
  H        24.4513574263        0.5967649683        2.7673212848
  H        24.6962879734        2.0307213897        3.8117080055
  S         8.9850946508       11.1857088447        5.4920472942
  N        15.0011067522       13.9968753609        4.8249841210
  C         9.3997053733       12.6823671365        4.8369226389
  C         8.2945844986       13.5905420861        4.2372568950
  C        10.8179763091       13.0882505746        4.8264568585
  C        11.4053282630       13.9612461661        3.8575984130
  C        12.7725935949       14.2505446296        3.8400629089
  C        13.6574808582       13.7121682665        4.8314857140
  C        13.0767814878       12.8640172436        5.8331246514
  C        11.7165304456       12.5589498557        5.8069491161
  C         8.5129616200       15.0781646771        4.6151564000
  C         6.8911759247       13.2074071482        4.7607093442
  C         8.2661919142       13.4013048318        2.6934676321
  C        15.5598854757       14.8695517831        3.7940437841
  C        15.8919958829       13.4078809203        5.8226482679
  H        10.7953205594       14.3831490698        3.0489754245
  H        13.1633570410       14.8939959731        3.0411594809
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  H        30.0810502619       12.3100598084       10.0365350644
  H        28.5190455079       11.4317816808        9.8527041218
  H        30.3675373355       13.5711276613       11.6802347492
  H        29.3076021491       15.0045987862       11.8571387755
  H        29.0647721852       13.5792934641       12.9142788294
  S         4.4539622495        7.2872950739        8.5260709874
  N        -1.5635862834       10.0872516220        7.8384943081
  C         4.0398960120        8.7829368446        7.8680598105
  C         5.1454229880        9.6901178463        7.2679418762
  C         2.6215389458        9.1881783034        7.8551098109
  C         2.0355549164       10.0602044328        6.8843208543
  C         0.6675663798       10.3461017349        6.8622530193
  C        -0.2191245277        9.8060202011        7.8505755688
  C         0.3601272334        8.9608146549        8.8555832076
  C         1.7214438363        8.6588406701        8.8340864534
  C         4.9275187678       11.1778927388        7.6458127569
  C         6.5487510274        9.3066056155        7.7911835611
  C         5.1737613172        9.5006677555        5.7241658378
  C        -2.1202787231       10.9682700985        6.8140035359
  C        -2.4529437565        9.5072661483        8.8432567774
  H         2.6472745650       10.4847544896        6.0786942329
  H         0.2779273446       10.9892192914        6.0625001024
  H        -0.2597676457        8.5432119947        9.6600468941
  H         2.1376203495        7.9980469432        9.6077808120
  H         4.9354485626       11.2986273113        8.7488896992
  H         3.9797305757       11.6002425476        7.2665055895
  H         5.7615069192       11.7831730652        7.2380875056
  H         6.8177257399        8.2677921969        7.5225260360
  H         7.2890700562        9.9974611626        7.3369386173
  H         6.6054695667        9.3982334072        8.8946759579
  H         5.3324627440        8.4328528385        5.4700985580
  H         4.2447113243        9.8299812816        5.2194672009
  H         6.0226265817       10.0845072576        5.3103236282
  H        -2.0039553000       10.5311578216        5.7997515632
  H        -3.2016770784       11.0899218201        6.9961586091
  H        -1.6392544887       11.9700443224        6.8217540779
  H        -3.4889305503        9.8293502863        8.6400327568
  H        -2.4286135336        8.3977641517        8.8272945265
  H        -2.1836718236        9.8317424946        9.8717060899
  S        35.8651337360       11.1856512250       11.5520589554
  N        41.8812193340       13.9968741509       10.8849743134
  C        36.2796769288       12.6823620422       10.8969289384
  C        35.1745517163       13.5905581445       10.2972508336
  C        37.6979738933       13.0882720081       10.8864724822
  C        38.2851804597       13.9612919127        9.9175225656
  C        39.6527850863       14.2505708625        9.9000766221
  C        40.5372690399       13.7121127145       10.8914850091
  C        39.9570236281       12.8640818578       11.8931341514
  C        38.5963413080       12.5588734205       11.8670129517
  C        35.3929953054       15.0782366354       10.6751751993
  C        33.7711523130       13.2073968676       10.8207363494
  C        35.1462101719       13.4012952821        8.7533986467
  C        42.4398983161       14.8696231365        9.8539310320
  C        42.7720403818       13.4078060479       11.8827473568
  H        37.6753517445       14.3831727050        9.1089285998
  H        40.0433910972       14.8940243389        9.1010943140
  H        40.5756519152       12.4465170967       12.6985400966
  H        38.1797660892       11.8945569846       12.6372803613
  H        35.3853131293       15.1988780775       11.7782461387
  H        36.3407600678       15.5003332082       10.2955386720
  H        34.5590441308       15.6836596295       10.2676579000
  H        33.5020172959       12.1686165265       10.5521606790
  H        33.0309866383       13.8984247947       10.3665964644
  H        33.7147551833       13.2990820388       11.9242352214
  H        34.9872847912       12.3335448695        8.4993061895
  H        36.0754736052       13.7305943821        8.2490054688
  H        34.2975440334       13.9854705500        8.3396934733
  H        42.3253091007       14.4248771858        8.8426107292
  H        43.5210386223       14.9931271580       10.0365948031
  H        41.9589644335       15.8713696498        9.8530516595
  H        43.8075464749       13.7318123404       11.6800188735
  H        42.7475544004       12.2984411906       11.8572956485
  H        42.5047308751       13.7240347441       12.9140282735
  S        44.7740269608       12.2152851986        8.5260110775
  N        38.7563481107        9.4151969601        7.8386022876
  C        44.3599373668       10.7196573123        7.8681009905
  C        45.4654678297        9.8123672696        7.2679521686
  C        42.9415672296       10.3143193861        7.8550853421
  C        42.3556272202        9.4423762157        6.8843457627
  C        40.9875443499        9.1564669673        6.8622237548
  C        40.1009669085        9.6964995703        7.8506400635
  C        40.6801069177       10.5417366314        8.8556412205
  C        42.0415913881       10.8437655757        8.8341054025
  C        45.2474267537        8.3245364149        7.6458399106
  C        46.8688286521       10.1958833397        7.7912205180
  C        45.4937925648       10.0018915102        5.7240873255
  C        38.1997515954        8.5342363960        6.8140897139
  C        37.8670838446        9.9954296678        8.8432518039
  H        42.9673052658        9.0178376988        6.0786114457
  H        40.5979312303        8.5135136615        6.0624156909
  H        40.0603474083       10.9594067678        9.6600804204
  H        42.4576856532       11.5046097338        9.6077296542
  H        45.2552768422        8.2039193740        8.7489080242
  H        44.2996311909        7.9023103299        7.2664234889
  H        46.0814362049        7.7193407641        7.2381436222
  H        47.1376833360       11.2347133419        7.5225602881
  H        47.6090263732        9.5050275211        7.3368693570
  H        46.9254726323       10.1041843464        8.8946901593
  H        45.6526955150       11.0696801780        5.4701906798
  H        44.5646241394        9.6727465470        5.2194953687
  H        46.3425431303        9.4178761039        5.3103508247
  H        38.3160188910        8.9714090307        5.7998728522
  H        37.1183525841        8.4125767221        6.9962902045
  H        38.6807456262        7.5324699639        6.8217604527
  H        36.8310712744        9.6734555390        8.6399605942
  H        37.8915637378       11.1049133007        8.8271287447
  H        38.1361885064        9.6710676444        9.8717559676
  S        49.3052495233       16.1178148125       11.5520751055
  N        55.3211550541       13.3058926347       10.8853377551
  C        49.7197756666       14.6211592182       10.8969384358
  C        48.6145602781       13.7129836015       10.2972506866
  C        51.1380303365       14.2151413007       10.8864865922
  C        51.7252777955       13.3420630053        9.9175580377
  C        53.0926247848       13.0525767927        9.9002017694
  C        53.9773561507       13.5908581440       10.8916743392
  C        53.3969417695       14.4391244730       11.8932610752
  C        52.0364735107       14.7444123193       11.8669679599
  C        48.8329138828       12.2252723674       10.6751698793
  C        47.2111542464       14.0962106456       10.8207336674
  C        48.5862304319       13.9022273241        8.7533623614
  C        55.8798652533       12.4336072917        9.8540110697
  C        56.2119904725       13.8951809376       11.8828266723
  H        51.1153425841       12.9203407160        9.1088417601
  H        53.4832938630       12.4090444238        9.1012805743
  H        54.0156676917       14.8566498225       12.6985798015
  H        51.6198681606       15.4089005507       12.6372329024
  H        48.8251779318       12.1046513187       11.7782327828
  H        49.7806745294       11.8031621395       10.2955525768
  H        47.9989428938       11.6199356471       10.2676107376
  H        46.9420488082       15.1349700851       10.5520981666
  H        46.4710111955       13.4051492737       10.3666244421
  H        47.1547981569       14.0045639353       11.9242297336
  H        48.4275322604       14.9699877805        8.4992611100
  H        49.5154266399       13.5726998049        8.2490009583
  H        47.7374514572       13.3181988991        8.3397227968
  H        55.7652602002       12.8786855455        8.8428150226
  H        56.9610340929       12.3100532864       10.0365256340
  H        55.3990687386       11.4317845044        9.8526725198
  H        57.2475217434       13.5711319061       11.6802548650
  H        56.1876063156       15.0045878217       11.8571451005
  H        55.9447786869       13.5793163307       12.9142768443
  S        31.3339834322        7.2872982182        8.5260470875
  N        25.3164055062       10.0872478510        7.8384914022
  C        30.9198713410        8.7828891406        7.8680965920
  C        32.0254446368        9.6901272615        7.2679517153
  C        29.5015470397        9.1882032853        7.8551006487
  C        28.9154317830       10.0601940092        6.8843900475
  C        27.5477383028       10.3460879489        6.8622241643
  C        26.6607001254        9.8060625324        7.8505696592
  C        27.2403094694        8.9607551351        8.8556089083
  C        28.6013380275        8.6589104490        8.8340407334
  C        31.8075235474       11.1779367624        7.6458245953
  C        33.4288057922        9.3065946863        7.7911982687
  C        32.0537712272        9.5006571257        5.7241185578
  C        24.7597412779       10.9682293405        6.8140643912
  C        24.4270816666        9.5073048208        8.8431982357
  H        29.5273362580       10.4847666466        6.0786574211
  H        27.1579647428       10.9891944450        6.0625160015
  H        26.6202773173        8.5431886632        9.6600356992
  H        29.0176816448        7.9980274570        9.6078147323
  H        31.8154563058       11.2986172009        8.7488995580
  H        30.8597219925       11.6002376547        7.2664922082
  H        32.6415225335       11.7831503816        7.2380786432
  H        33.6977184545        8.2677824119        7.5225119359
  H        34.1690610195        9.9974828455        7.3369161977
  H        33.4854657530        9.3982445138        8.8946866506
  H        32.2124695306        8.4328469492        5.4701134300
  H        31.1246875095        9.8299909389        5.2194880681
  H        32.9026300016       10.0845230968        5.3103407934
  H        24.8760299234       10.5311816647        5.7997518013
  H        23.6783212650       11.0899499155        6.9961144690
  H        25.2407148430       11.9700448062        6.8217242521
  H        23.3910456040        9.8293162794        8.6400696167
  H        24.4513587038        8.3977636715        8.8273211607
  H        24.6962894157        9.8317230432        9.8717097678
    1088
 i =       33, E =     -3369.1956547477
  S         8.9856216952        3.3851921368        5.4929855679
  N        15.0015773439        6.1956207781        4.8255446595
  C         9.3993764932        4.8817656351        4.8372501350
  C         8.2946370423        5.7895279625        4.2374629142
  C        10.8175664099        5.2870403270        4.8259463574
  C        11.4058088571        6.1598674656        3.8568057551
  C        12.7735106464        6.4487560199        3.8401597287
  C        13.6578686263        5.9108290493        4.8318298540
  C        13.0764670484        5.0632826309        5.8334730139
  C        11.7163985219        4.7587516930        5.8066610835
  C         8.5132324141        7.2769909441        4.6159422633
  C         6.8911752430        5.4074385134        4.7601886964
  C         8.2661256624        5.5995357267        2.6936844088
  C        15.5603490428        7.0699862191        3.7959741742
  C        15.8927924871        5.6052612820        5.8219663931
  H        10.7962259169        6.5823634394        3.0493748053
  H        13.1647271804        7.0914722233        3.0408124210
  H        13.6953366972        4.6455265430        6.6392933698
  H        11.2995000426        4.0952831227        6.5775327651
  H         8.5027986192        7.3987419458        5.7189395392
  H         9.4621712461        7.6982903913        4.2384926061
  H         7.6805484228        7.8828968256        4.2066603896
  H         6.6210579962        4.3692566553        4.4908966370
  H         6.1515960734        6.0989590297        4.3062392898
  H         6.8341677085        5.4993606488        5.8634601687
  H         8.1068216082        4.5319535370        2.4392263165
  H         9.1950875236        5.9282864205        2.1885281463
  H         7.4172163321        6.1834827089        2.2803370487
  H        15.4464030186        6.6263037308        2.7840517872
  H        16.6413841349        7.1934921036        3.9798263823
  H        15.0790130168        8.0716091090        3.7974138199
  H        16.9282291785        5.9281240693        5.6175931375
  H        15.8672003213        4.4958678281        5.7958783101
  H        15.6285021301        5.9214380217        6.8541764312
  S        17.8935004113        4.4134814258        2.4674001128
  N        11.8760416163        1.6141365843        1.7786944706
  C        17.4801855432        2.9181130381        1.8085518155
  C        18.5853421934        2.0113692298        1.2082267661
  C        16.0619315946        2.5134593964        1.7944877650
  C        15.4750165034        1.6419069425        0.8233901182
  C        14.1068153564        1.3563915259        0.8018783202
  C        13.2203207549        1.8956621088        1.7906109281
  C        13.8004421393        2.7405486560        2.7955371022
  C        15.1612561730        3.0419224744        2.7735217758
  C        18.3672336741        0.5237796387        1.5866568578
  C        19.9887540910        2.3938496769        1.7306985184
  C        18.6138666007        2.2016472228       -0.3355158059
  C        11.3193492614        0.7316795560        0.7554782631
  C        10.9861953706        2.1957470566        2.7818731192
  H        16.0864478476        1.2169727457        0.0186990375
  H        13.7165871935        0.7144637414        0.0014766959
  H        13.1802662048        3.1586415373        3.6002275369
  H        15.5775646066        3.7021065352        3.5476195394
  H        18.3778649449        0.4020029743        2.6896556628
  H        17.4182511770        0.1023078621        1.2094879273
  H        19.1999545374       -0.0819536474        1.1771961733
  H        20.2585713496        3.4320987271        1.4613351313
  H        20.7284484937        1.7025602275        1.2765426189
  H        20.0460832846        2.3019372625        2.8339423701
  H        18.7731525857        3.2692795401       -0.5897894728
  H        17.6850384033        1.8730963395       -0.8409593895
  H        19.4628711142        1.6178995086       -0.7489695699
  H        11.4353994549        1.1677652550       -0.2593053169
  H        10.2379696724        0.6103820053        0.9385592072
  H        11.8004653599       -0.2700789097        0.7656319773
  H         9.9502228383        1.8752776273        2.5765729609
  H        11.0121616996        3.3052458128        2.7653039639
  H        11.2519469071        1.8711539837        3.8112955454
  S        22.4257629758        8.3162894378        5.4930281736
  N        28.4415466878        5.5051997593        4.8258703056
  C        22.8394441692        6.8197220328        4.8372222023
  C        21.7346502024        5.9120069438        4.2374420262
  C        24.2576638304        6.4143273045        4.8259156666
  C        24.8457266908        5.5415280622        3.8568607751
  C        26.2135732717        5.2522979546        3.8402347050
  C        27.0978285008        5.7902133420        4.8320174671
  C        26.5166156831        6.6379079196        5.8336534359
  C        25.1563648122        6.9426180134        5.8066758747
  C        21.9531508407        4.4245549098        4.6159338117
  C        20.3312223585        6.2941702712        4.7601721194
  C        21.7061564769        6.1019832611        2.6936831604
  C        29.0003306151        4.6312052345        3.7959874947
  C        29.3327903384        6.0958011225        5.8221125956
  H        24.2362571829        5.1191111592        3.0492737775
  H        26.6046830161        4.6095872326        3.0410018725
  H        27.1353997002        7.0555979703        6.6393815855
  H        24.7396545470        7.6061714610        6.5774857745
  H        21.9426577942        4.3027816598        5.7189241968
  H        22.9020799827        4.0031948599        4.2385300491
  H        21.1204624136        3.8186893275        4.2066204035
  H        20.0610933583        7.3323305488        4.4908489769
  H        19.5916222131        5.6026470122        4.3062688446
  H        20.2742040323        6.2022934383        5.8634429688
  H        21.5470526880        7.1695703082        2.4391713233
  H        22.6350364429        5.7730360938        2.1885102844
  H        20.8571492169        5.5181872651        2.2803576038
  H        28.8863483773        5.0752916683        2.7842175250
  H        30.0814279369        4.5077139460        3.9798452935
  H        28.5190322257        3.6295470977        3.7971129547
  H        30.3682338600        5.7727697255        5.6177572081
  H        29.3072538561        7.2052185065        5.7957029194
  H        29.0685021769        5.7798869202        6.8544195083
  S         4.4534307956       -0.5129953635        2.4674533801
  N        -1.5639582895        2.2863222042        1.7785817430
  C         4.0402011927        0.9823943679        1.8085555865
  C         5.1453631609        1.8891441345        1.2082057986
  C         2.6218745579        1.3871272547        1.7944743498
  C         2.0351049377        2.2586441942        0.8234128415
  C         0.6667566896        2.5442827381        0.8017757188
  C        -0.2197610139        2.0048448559        1.7905398663
  C         0.3603355520        1.1599416322        2.7956143501
  C         1.7213026084        0.8586239085        2.7735478896
  C         4.9272931289        3.3767405065        1.5866608818
  C         6.5487518600        1.5066094443        1.7306991347
  C         5.1738392814        1.6988873250       -0.3355489409
  C        -2.1206635047        3.1688520068        0.7553620523
  C        -2.4538328637        1.7049125550        2.7819115666
  H         2.6464881320        2.6836781684        0.0186495554
  H         0.2765956912        3.1862571703        0.0015114843
  H        -0.2598098719        0.7419392490        3.6002442186
  H         2.1375454227        0.1985251184        3.5477662818
  H         4.9380204743        3.4984996655        2.6896665436
  H         3.9782804857        3.7982286212        1.2095472239
  H         5.7600199089        3.9824111853        1.1771188438
  H         6.8185752569        0.4683767341        1.4612867621
  H         7.2884183845        2.1979511978        1.2765776999
  H         6.6060314530        1.5984917888        2.8339531618
  H         5.3329268177        0.6312299734       -0.5898571017
  H         4.2450602043        2.0276534750       -0.8409701953
  H         6.0229560362        2.2825083080       -0.7489469424
  H        -2.0045318834        2.7327790357       -0.2594489272
  H        -3.2020673961        3.2900844221        0.9384673875
  H        -1.6394811418        4.1706036614        0.7656464629
  H        -3.4897692726        2.0255384298        2.5766169381
  H        -2.4279785209        0.5953757858        2.7654557558
  H        -2.1878661932        2.0296434998        3.8112614042
  S        35.8656410186        3.3851010258        5.4930012280
  N        41.8815074869        6.1955874122        4.8255367392
  C        36.2793150923        4.8817407603        4.8372691215
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  H        32.2129374863        8.4322014045        5.4701497287
  H        31.1250293864        9.8286638049        5.2190417338
  H        32.9029743309       10.0835346134        5.3110602369
  H        24.8754490337       10.5338088129        5.8005769500
  H        23.6779692817       11.0911056849        6.9984225371
  H        25.2404810777       11.9715847226        6.8256269242
  H        23.3902407757        9.8264966802        8.6366514000
  H        24.4519922954        8.3964104891        8.8254736910
  H        24.6920884769        9.8306249128        9.8712456980
    1088
 i =       34, E =     -3369.1958231069
  S         8.9859318316        3.3858479344        5.4939052270
  N        15.0018709593        6.1954363704        4.8262075744
  C         9.3993336781        4.8821202332        4.8376430010
  C         8.2948741688        5.7895706137        4.2377031514
  C        10.8176012109        5.2872987835        4.8255547830
  C        11.4066186726        6.1591438005        3.8569079213
  C        12.7742872308        6.4479833931        3.8400815862
  C        13.6585544669        5.9105267409        4.8323807008
  C        13.0762054151        5.0635111365        5.8337727046
  C        11.7163528434        4.7595379079        5.8063353156
  C         8.5134830776        7.2769038043        4.6166434645
  C         6.8912435196        5.4083604066        4.7598299425
  C         8.2660519822        5.5988882426        2.6939362697
  C        15.5606880713        7.0714493393        3.7981598641
  C        15.8934488969        5.6035064472        5.8212846148
  H        10.7969862719        6.5823832746        3.0499168066
  H        13.1662573780        7.0894936211        3.0408087094
  H        13.6948468168        4.6458013952        6.6396170306
  H        11.2993502557        4.0969828910        6.5778185532
  H         8.5002113228        7.3996209749        5.7196246432
  H         9.4637037457        7.6972744572        4.2414490944
  H         7.6822552968        7.8834045677        4.2054393924
  H         6.6204518013        4.3707687999        4.4894083792
  H         6.1521990781        6.1004345373        4.3059270496
  H         6.8339129480        5.5007259792        5.8629630580
  H         8.1063431856        4.5314747786        2.4390926640
  H         9.1947762706        5.9269841499        2.1880022565
  H         7.4169329672        6.1825250055        2.2807400181
  H        15.4476485289        6.6289933380        2.7854607523
  H        16.6415028705        7.1949282553        3.9830508670
  H        15.0789491513        8.0729056879        3.8018905144
  H        16.9288134347        5.9249760924        5.6150628060
  H        15.8665812983        4.4941602626        5.7943430222
  H        15.6320544183        5.9198143214        6.8543254355
  S        17.8931675259        4.4125726185        2.4688093664
  N        11.8757612317        1.6140430742        1.7787950538
  C        17.4801813071        2.9176299907        1.8090917742
  C        18.5851054871        2.0112971056        1.2085390799
  C        16.0617895796        2.5131495426        1.7940805628
  C        15.4743450301        1.6427139542        0.8232073376
  C        14.1060135650        1.3572177261        0.8014058837
  C        13.2196436384        1.8957585669        1.7907153131
  C        13.8003080120        2.7402924689        2.7955005932
  C        15.1612656647        3.0411723884        2.7728911243
  C        18.3670118364        0.5238253078        1.5874229923
  C        19.9886733251        2.3929464498        1.7303745332
  C        18.6139413031        2.2022976046       -0.3351820494
  C        11.3191176352        0.7300255167        0.7569444114
  C        10.9854272445        2.1972538204        2.7805040783
  H        16.0857273720        1.2173690165        0.0188329290
  H        13.7151345520        0.7167924656        0.0008188295
  H        13.1804417901        3.1585289217        3.5998985429
  H        15.5773068941        3.7006878184        3.5474765148
  H        18.3805260793        0.4010825468        2.6904066648
  H        17.4167342297        0.1032974278        1.2125471689
  H        19.1982786815       -0.0825041191        1.1760186528
  H        20.2591026714        3.4306203509        1.4598799922
  H        20.7278677629        1.7011399719        1.2762441011
  H        20.0463673266        2.3005907056        2.8334833167
  H        18.7736256142        3.2697792373       -0.5898040680
  H        17.6853732378        1.8744175199       -0.8414491729
  H        19.4631780261        1.6188962571       -0.7485051855
  H        11.4346467503        1.1647928376       -0.2585865658
  H        10.2378392213        0.6091032652        0.9407180394
  H        11.8003128537       -0.2716936651        0.7695534978
  H         9.9494851221        1.8785574626        2.5730062219
  H        11.0130292382        3.3066906237        2.7633209130
  H        11.2479664506        1.8722280444        3.8107547883
  S        22.4260752907        8.3156135548        5.4939242882
  N        28.4420561809        5.5053741109        4.8265086358
  C        22.8394245658        6.8193840092        4.8376135123
  C        21.7349034408        5.9119824063        4.2376844650
  C        24.2574409092        6.4141399300        4.8255317567
  C        24.8471333453        5.5420512583        3.8568839206
  C        26.2138338776        5.2533596488        3.8404318794
  C        27.0983896381        5.7905660809        4.8325928300
  C        26.5157718171        6.6376086695        5.8336707704
  C        25.1569255007        6.9417321998        5.8064335234
  C        21.9534174729        4.4246422073        4.6166395195
  C        20.3312889858        6.2932486847        4.7598143371
  C        21.7060890679        6.1026293088        2.6939239322
  C        29.0006940263        4.6297455431        3.7981879191
  C        29.3334675351        6.0975673508        5.8214185116
  H        24.2369393056        5.1190749899        3.0497883185
  H        26.6062787157        4.6114436518        3.0408661481
  H        27.1350108949        7.0553809035        6.6398838513
  H        24.7394287879        7.6045189671        6.5778201478
  H        21.9400776209        4.3019170531        5.7196143664
  H        22.9036268495        4.0042225962        4.2415003534
  H        21.1221855303        3.8181871830        4.2053977654
  H        20.0604937577        7.3308306793        4.4893636184
  H        19.5922290003        5.6011780953        4.3059475079
  H        20.2739599240        6.2009267844        5.8629442126
  H        21.5465588340        7.1700594636        2.4390333486
  H        22.6347293128        5.7743517338        2.1879858821
  H        20.8568650333        5.5191343765        2.2807583304
  H        28.8876174466        5.0725749988        2.7856469069
  H        30.0815084363        4.5062554717        3.9830802243
  H        28.5189553216        3.6282733497        3.8015991781
  H        30.3687961136        5.7759230969        5.6152515426
  H        29.3066626829        7.2069160481        5.7941681030
  H        29.0720470333        5.7815400808        6.8545445148
  S         4.4531135475       -0.5120802908        2.4688462238
  N        -1.5643475470        2.2864254719        1.7786853403
  C         4.0401807880        0.9828508644        1.8091054778
  C         5.1451095522        1.8891911015        1.2085264203
  C         2.6218802324        1.3873777415        1.7940854026
  C         2.0340819935        2.2579673309        0.8231462688
  C         0.6662578716        2.5432608277        0.8014657367
  C        -0.2203379033        2.0047022686        1.7906514708
  C         0.3604837766        1.1602173164        2.7954154725
  C         1.7210023904        0.8593848784        2.7729952097
  C         4.9270630503        3.3766880410        1.5874295606
  C         6.5486780315        1.5075187464        1.7303719164
  C         5.1739141384        1.6982354528       -0.3352207677
  C        -2.1209109562        3.1705040218        0.7568359942
  C        -2.4546119143        1.7033831373        2.7805461989
  H         2.6458162605        2.6832824108        0.0187804269
  H         0.2750940823        3.1839738486        0.0007407876
  H        -0.2596885604        0.7419828048        3.6000171014
  H         2.1373431325        0.1999174294        3.5476481279
  H         4.9406736183        3.4994076695        2.6904146155
  H         3.9767617877        3.7972245940        1.2126240208
  H         5.7583251252        3.9829666437        1.1759431892
  H         6.8191025556        0.4698441878        1.4598382209
  H         7.2878498234        2.1993637736        1.2762743877
  H         6.6063083195        1.5998351825        2.8334891472
  H         5.3334115900        0.6307318239       -0.5898775369
  H         4.2453994017        2.0263151171       -0.8414584160
  H         6.0232575789        2.2815197404       -0.7484911127
  H        -2.0052787680        2.7357653667       -0.2586973909
  H        -3.2021890448        3.2913648261        0.9406182638
  H        -1.6396419275        4.1721968021        0.7695753729
  H        -3.4905160895        2.0222285071        2.5730687675
  H        -2.4271108839        0.5939394311        2.7634769381
  H        -2.1918619010        2.0285365449        3.8107026588
  S        35.8659362224        3.3857784667        5.4939050509
  N        41.8819647137        6.1954505428        4.8261805978
  C        36.2793066770        4.8820709552        4.8376820871
  C        35.1748568101        5.7895718640        4.2377062095
  C        37.6975540676        5.2873148828        4.8255539025
  C        38.2867190929        6.1592566560        3.8568107360
  C        39.6542118034        6.4479987214        3.8400469241
  C        40.5384520496        5.9104613070        4.8324257972
  C        39.9561323359        5.0635281119        5.8337146905
  C        38.5964862850        4.7594857852        5.8064710567
  C        35.3935016338        7.2769494612        4.6166551121
  C        33.7712073914        5.4083560509        4.7598480869
  C        35.1460674171        5.5988841975        2.6938927673
  C        42.4407357180        7.0714831704        3.7981148547
  C        42.7735038149        5.6034694377        5.8213195429
  H        37.6769151622        6.5824527481        3.0497837527
  H        40.0463406219        7.0896062222        3.0406301722
  H        40.5749527320        4.6457164001        6.6397946370
  H        38.1792796262        4.0969245391        6.5779375315
  H        35.3802321638        7.3996203702        5.7196415721
  H        36.3437389638        7.6972853995        4.2414371190
  H        34.5622531066        7.8833952712        4.2054200136
  H        33.5004892797        4.3707381340        4.4893958767
  H        33.0322232647        6.1004670432        4.3059120154
  H        33.7139583543        5.5007259116        5.8629904473
  H        34.9863577856        4.5314571746        2.4391021814
  H        36.0748250745        5.9269916987        2.1880019582
  H        34.2969415865        6.1825516681        2.2807539389
  H        42.3276240504        6.6289792356        2.7854498458
  H        43.5215468248        7.1949115349        3.9830734312
  H        41.9589075967        8.0728961144        3.8019091270
  H        43.8088536595        5.9249959899        5.6150310845
  H        42.7465579381        4.4941332770        5.7943505573
  H        42.5120210355        5.9198216070        6.8543120990
  S        44.7731887199        4.4126879237        2.4688052957
  N        38.7558986829        1.6140497026        1.7787777799
  C        44.3602546025        2.9177069941        1.8091538842
  C        45.4651460983        2.0112975204        1.2085488338
  C        42.9417699106        2.5131274259        1.7941022589
  C        42.3544317856        1.6426268726        0.8231110880
  C        40.9860143311        1.3570722675        0.8012403389
  C        40.0995874030        1.8957569808        1.7907623518
  C        40.6802955760        2.7403286950        2.7955841739
  C        42.0412900580        3.0412355617        2.7730013120
  C        45.2469984610        0.5237595579        1.5874416242
  C        46.8687522484        2.3929528079        1.7303979292
  C        45.4939417224        2.2023096937       -0.3352502519
  C        38.1990772793        0.7299805760        0.7569027106
  C        37.8653846637        2.1972742165        2.7805430952
  H        42.9658118664        1.2173073446        0.0186919320
  H        40.5951014107        0.7166899890        0.0006657894
  H        40.0603967964        3.1586005613        3.6000538828
  H        42.4574093417        3.7007464008        3.5476135643
  H        45.2604982864        0.4010976149        2.6904378716
  H        44.2966869372        0.1032962678        1.2125252376
  H        46.0782976047       -0.0824934036        1.1759911599
  H        47.1390751731        3.4306660545        1.4598607144
  H        47.6078586307        1.7010863824        1.2762106098
  H        46.9263264047        2.3005807749        2.8335236609
  H        45.6536104298        3.2698082890       -0.5897922071
  H        44.5653204632        1.8743913964       -0.8414510241
  H        46.3431982648        1.6188642920       -0.7484854096
  H        38.3146952931        1.1648088768       -0.2585939905
  H        37.1178241846        0.6091092263        0.9407260831
  H        38.6803639247       -0.2716958396        0.7695505120
  H        36.8294739326        1.8785367865        2.5729959780
  H        37.8930764666        3.3067094991        2.7633137180
  H        38.1280226071        1.8722340587        3.8107561475
  S        49.3060651026        8.3157211245        5.4939155532
  N        55.3217605824        5.5054344234        4.8265333743
  C        49.7193861566        6.8194239857        4.8376560661
  C        48.6148787485        5.9119811670        4.2376923564
  C        51.1377345584        6.4140906428        4.8255787784
  C        51.7265174550        5.5421559282        3.8568750952
  C        53.0943610472        5.2530526374        3.8401697040
  C        53.9785020555        5.7904725051        4.8325368313
  C        53.3964595708        6.6376723555        5.8340258802
  C        52.0362033530        6.9418728404        5.8064060935
  C        48.8334435334        4.4245933576        4.6166522209
  C        47.2112376110        6.2932550974        4.7598355366
  C        48.5860925320        6.1026428829        2.6938693643
  C        55.8806990042        4.6297170004        3.7981668144
  C        56.2134791932        6.0975622870        5.8214384737
  H        51.1169776999        5.1190696145        3.0497558629
  H        53.4862242884        4.6114819565        3.0408943315
  H        54.0148767724        7.0553497228        6.6397918564
  H        51.6194290663        7.6044802952        6.5778407086
  H        48.8201159149        4.3019335958        5.7196430854
  H        49.7836861288        4.0042286674        4.2414796776
  H        48.0021816402        3.8181997976        4.2053677259
  H        46.9405181969        7.3308649130        4.4893452362
  H        46.4722527806        5.6011223849        4.3059268401
  H        47.1540093598        6.2009162604        5.8629878133
  H        48.4265777737        7.1700852591        2.4390418488
  H        49.5147875530        5.7743275154        2.1879836459
  H        47.7368551701        5.5191037989        2.2807795542
  H        55.7676195602        5.0725708199        2.7856548196
  H        56.9615222764        4.5062403508        3.9830720611
  H        55.3989667359        3.6282819543        3.8015783129
  H        57.2488024433        5.7759239095        5.6152734828
  H        56.1866585889        7.2069074405        5.7941613660
  H        55.9520402832        5.7815566669        6.8545497778
  S        31.3331359467       -0.5121221005        2.4688451446
  N        25.3158626318        2.2863531246        1.7787022223
  C        30.9201869965        0.9828609719        1.8091199764
  C        32.0251353750        1.8891955690        1.2085329983
  C        29.5016123431        1.3874048431        1.7941352449
  C        28.9146813304        2.2578243444        0.8231868788
  C        27.5457128621        2.5434872567        0.8012960247
  C        26.6596079972        2.0047650872        1.7905933022
  C        27.2398673419        1.1601889194        2.7956754707
  C        28.6016678582        0.8592999068        2.7728985876
  C        31.8070686563        3.3767109704        1.5874375680
  C        33.4287183352        1.5075138160        1.7303773923
  C        32.0539203431        1.6982289346       -0.3352427154
  C        24.7591127612        3.1705027259        0.7568385098
  C        24.4253969174        1.7033939304        2.7805402961
  H        29.5257367440        2.6832535339        0.0188503225
  H        27.1551822375        3.1838691393        0.0008586902
  H        26.6204704460        0.7420297595        3.5998628034
  H        29.0173139905        0.1999799871        3.5476042780
  H        31.8206756540        3.4994028873        2.6904308090
  H        30.8567558945        3.7972238798        1.2126150207
  H        32.6383513642        3.9829620622        1.1759281621
  H        33.6991096082        0.4698276092        1.4598249963
  H        34.1678580825        2.1993887648        1.2762525153
  H        33.4863157984        1.5998469843        2.8335070090
  H        32.2134179188        0.6307215099       -0.5898721806
  H        31.1253745634        2.0263222957       -0.8414512149
  H        32.9032667407        2.2815424264       -0.7484847960
  H        24.8747020708        2.7357834045       -0.2586911667
  H        23.6778135188        3.2913821159        0.9405899572
  H        25.2403214520        4.1721774919        0.7695617913
  H        23.3894765177        2.0221989931        2.5730867863
  H        24.4528609310        0.5939541020        2.7634831464
  H        24.6880963776        2.0285272061        3.8106973404
  S         8.9859345969       11.1868581711        5.4938977898
  N        15.0019096942       13.9964438989        4.8262067505
  C         9.3993430616       12.6831242000        4.8376366930
  C         8.2948754405       13.5905696490        4.2377015765
  C        10.8175748992       13.0882958281        4.8255461848
  C        11.4066749401       13.9601497615        3.8569119496
  C        12.7742438318       14.2489509084        3.8401137259
  C        13.6585195796       13.7115140724        4.8323863341
  C        13.0761596547       12.8645272901        5.8337325235
  C        11.7164019920       12.5605420008        5.8063443558
  C         8.5134814776       15.0778996680        4.6166432077
  C         6.8912452853       13.2093620637        4.7598292793
  C         8.2660506689       13.3998899200        2.6939399751
  C        15.5606851715       14.8724466301        3.7981601197
  C        15.8934455653       13.4045072240        5.8212833704
  H        10.7969802759       14.3833825464        3.0499198843
  H        13.1662596932       14.8904997612        3.0408009616
  H        13.6948563635       12.4467973633        6.6396259425
  H        11.2993501756       11.8979837093        6.5778153822
  H         8.5002103189       15.2006226567        5.7196220329
  H         9.4636994816       15.4982731688        4.2414519270
  H         7.6822594938       15.6844024033        4.2054426911
  H         6.6204490996       12.1717712897        4.4894098103
  H         6.1521990044       13.9014299209        4.3059297677
  H         6.8339090226       13.3017259621        5.8629606448
  H         8.1063426119       12.3324760222        2.4390918237
  H         9.1947725467       13.7279820179        2.1880041382
  H         7.4169364270       13.9835214827        2.2807409651
  H        15.4476503824       14.4299936876        2.7854624879
  H        16.6415034095       14.9959281937        3.9830510819
  H        15.0789503445       15.8739054622        3.8018911933
  H        16.9288126433       13.7259757236        5.6150627256
  H        15.8665821386       12.2951612736        5.7943433238
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  C         6.5486778933        9.3085175317        7.7903727000
  C         5.1739133986        9.4992352438        5.7247798090
  C        -2.1209089622       10.9715040578        6.8168348890
  C        -2.4546094721        9.5043835643        8.8405451627
  H         2.6458181861       10.4842827031        6.0787802500
  H         0.2750943434       10.9849745081        6.0607411715
  H        -0.2596868609        8.5429857837        9.6600131867
  H         2.1373405000        8.0009186266        9.6076455525
  H         4.9406739295       11.3004085841        8.7504140902
  H         3.9767633941       11.5982239252        7.2726254107
  H         5.7583228780       11.7839651656        7.2359444482
  H         6.8191042636        8.2708448112        7.5198379002
  H         7.2878494744       10.0003631277        7.3362753341
  H         6.6063103934        9.4008353559        8.8934892180
  H         5.3334124167        8.4317317044        5.4701220954
  H         4.2454007896        9.8273145706        5.2185422953
  H         6.0232565561       10.0825188046        5.3115099544
  H        -2.0052789563       10.5367653648        5.8013031416
  H        -3.2021907570       11.0923643640        7.0006193847
  H        -1.6396420461       11.9731967479        6.8295763351
  H        -3.4905163010        9.8232282080        8.6330679114
  H        -2.4271110129        8.3949393922        8.8234777737
  H        -2.1918626134        9.8295373829        9.8707024428
  S        35.8659361034       11.1867800685       11.5539060404
  N        41.8819740170       13.9964530911       10.8861783430
  C        36.2793072713       12.6830712392       10.8976817254
  C        35.1748578531       13.5905722497       10.2977058543
  C        37.6975497315       13.0883153960       10.8855514735
  C        38.2867239031       13.9602568059        9.9168107215
  C        39.6542084789       14.2489962434        9.9000481726
  C        40.5384448600       13.7114557700       10.8924299564
  C        39.9561186734       12.8645319437       11.8937042051
  C        38.5965001216       12.5604884781       11.8664722603
  C        35.3935013204       15.0779494071       10.6766548917
  C        33.7712085609       13.2093564658       10.8198481067
  C        35.1460675596       13.3998843908        8.7538935831
  C        42.4407353751       14.8724827253        9.8581151252
  C        42.7735033120       13.4044687607       11.8813199041
  H        37.6769148017       14.3834522870        9.1097834184
  H        40.0463414679       14.8906060474        9.1006292496
  H        40.5749565918       12.4467144616       12.6997991199
  H        38.1792785835       11.8979229534       12.6379385074
  H        35.3802316122       15.2006207950       11.7796406188
  H        36.3437384919       15.4982852597       10.3014371222
  H        34.5622534984       15.6843954831       10.2654198221
  H        33.5004891444       12.1717388869       10.5493962527
  H        33.0322231840       13.9014663509       10.3659118987
  H        33.7139578510       13.3017259732       11.9229892100
  H        34.9863578257       12.3324572988        8.4991023567
  H        36.0748247519       13.7279908815        8.2480022435
  H        34.2969423208       13.9835509854        8.3407535400
  H        42.3276235945       14.4299791214        8.8454492440
  H        43.5215469188       14.9959109547       10.0430740570
  H        41.9589068112       15.8738960478        9.8619097735
  H        43.8088539302       13.7259963328       11.6750296939
  H        42.7465572256       12.2951325941       11.8543507413
  H        42.5120203726       13.7208223804       12.9143115123
  S        44.7731879418       12.2136866988        8.5288037674
  N        38.7558925474        9.4150483023        7.8387771672
  C        44.3602521996       10.7187065823        7.8691524369
  C        45.4651459925        9.8122981518        7.2685484272
  C        42.9417700658       10.3141273748        7.8541004994
  C        42.3544308339        9.4436285321        6.8831127554
  C        40.9860135709        9.1580739668        6.8612426258
  C        40.0995943507        9.6967593333        7.8507632797
  C        40.6802963233       10.5413259675        8.8555804016
  C        42.0412886947       10.8422356192        8.8330012677
  C        45.2469981572        8.3247606752        7.6474415254
  C        46.8687523930       10.1939535108        7.7903985713
  C        45.4939415050       10.0033101242        5.7247496435
  C        38.1990777841        8.5309810441        6.8169030590
  C        37.8653861711        9.9982744124        8.8405427541
  H        42.9658117690        9.0183077040        6.0786923361
  H        40.5951024070        8.5176905702        6.0606665897
  H        40.0603969860       10.9596000712        9.6600537247
  H        42.4574090804       11.5017457956        9.6076127477
  H        45.2604979301        8.2020974502        8.7504378191
  H        44.2966868387        7.9042964989        7.2725250345
  H        46.0782968030        7.7185075376        7.2359912701
  H        47.1390751431       11.2316665286        7.5198603036
  H        47.6078581299        9.5020863350        7.3362107931
  H        46.9263263685       10.1015809505        8.8935239804
  H        45.6536105048       11.0708089928        5.4702077996
  H        44.5653202932        9.6753919030        5.2185490269
  H        46.3431978336        9.4198645981        5.3115151470
  H        38.3146951711        8.9658087752        5.8014062716
  H        37.1178240776        8.4101093098        7.0007259668
  H        38.6803636213        7.5293043200        6.8295509731
  H        36.8294739564        9.6795373828        8.6329958532
  H        37.8930763678       11.1077090655        8.8233141323
  H        38.1280219464        9.6732338732        9.8707558068
  S        49.3060619179       16.1167273892       11.5539178418
  N        55.3217315429       13.3064407965       10.8865353170
  C        49.7193816545       14.6204260085       10.8976597265
  C        48.6148775904       13.7129818683       10.2976930939
  C        51.1377453885       14.2150916327       10.8855854088
  C        51.7264958620       13.3431563250        9.9168707671
  C        53.0943763816       13.0540406054        9.9001567348
  C        53.9785283463       13.5914625728       10.8925326733
  C        53.3964839923       14.4386809679       11.8940457127
  C        52.0361775082       14.7428768060       11.8664024990
  C        48.8334436906       12.2255911396       10.6766520172
  C        47.2112357730       14.0942546802       10.8198351600
  C        48.5860921058       13.9036429751        8.7538669458
  C        55.8807005036       12.4307165780        9.8581663056
  C        56.2134814691       13.8985610004       11.8814388122
  H        51.1169804157       12.9200702910        9.1097574794
  H        53.4862220252       12.4124839862        9.1008966487
  H        54.0148705983       14.8563481904       12.6997859512
  H        51.6194291044       15.4054773314       12.6378405587
  H        48.8201162576       12.1029352206       11.7796436779
  H        49.7836880568       11.8052289283       10.3014782588
  H        48.0021793790       11.6191986361       10.2653657573
  H        46.9405182443       15.1318660139       10.5493442887
  H        46.4722519875       13.4021199273       10.3659254895
  H        47.1540109089       14.0019162486       11.9229884803
  H        48.4265776566       14.9710862673        8.4990415881
  H        49.5147892481       13.5753266742        8.2479826042
  H        47.7368533409       13.3201023088        8.3407782882
  H        55.7676209323       12.8735693040        8.8456559977
  H        56.9615206554       12.3072387166       10.0430694425
  H        55.3989690899       11.4292817266        9.8615760891
  H        57.2488016953       13.5769254051       11.6752757343
  H        56.1866594134       15.0079061004       11.8541605487
  H        55.9520422575       13.5825582596       12.9145493646
  S        31.3331328168        7.2888880126        8.5288386471
  N        25.3158132189       10.0873634500        7.8387022636
  C        30.9201743186        8.7838646776        7.8691121113
  C        32.0251341154        9.6901955222        7.2685316009
  C        29.5016333459        9.1884030236        7.8541263694
  C        28.9146361912       10.0588265097        6.8831929429
  C        27.5457445464       10.3444572755        6.8613286951
  C        26.6596580512        9.8057522404        7.8505947623
  C        27.2399019192        8.9612044836        8.8556412185
  C        28.6016305772        8.6603056125        8.8329036203
  C        31.8070687217       11.1777071159        7.6474375561
  C        33.4287171190        9.3085136641        7.7903778585
  C        32.0539204849        9.4992290619        5.7247606763
  C        24.7591169328       10.9715019343        6.8168394926
  C        24.4254017609        9.5043934386        8.8405384628
  H        29.5257430830       10.4842540883        6.0788496421
  H        27.1551798304       10.9848752618        6.0608505875
  H        26.6204631904        8.5430275701        9.6598698275
  H        29.0173141960        8.0009790937        9.6076016035
  H        31.8206758658       11.3004054036        8.7504296902
  H        30.8567590066       11.5982234970        7.2726170034
  H        32.6383473105       11.7839595324        7.2359309294
  H        33.6991103705        8.2708292684        7.5198257638
  H        34.1678571709       10.0003860701        7.3362546633
  H        33.4863180659        9.4008471341        8.8935063999
  H        32.2134178556        8.4317223484        5.4701280115
  H        31.1253771945        9.8273206401        5.2185504650
  H        32.9032638737       10.0825398396        5.3115175533
  H        24.8747026861       10.5367823127        5.8013093819
  H        23.6778123852       11.0923811091        7.0005918888
  H        25.2403221449       11.9731768358        6.8295638304
  H        23.3894772451        9.8231991993        8.6330853217
  H        24.4528622082        8.3949543432        8.8234833937
  H        24.6880971248        9.8295283130        9.8706969752
    1088
 i =       35, E =     -3369.1959942768
  S         8.9859594882        3.3866029492        5.4947595294
  N        15.0022715850        6.1953135023        4.8270567503
  C         9.3997446416        4.8825284921        4.8380006256
  C         8.2952032954        5.7896939111        4.2379499126
  C        10.8178244903        5.2875529905        4.8259018314
  C        11.4074412090        6.1588535458        3.8569434411
  C        12.7752549382        6.4468624655        3.8405745849
  C        13.6588452917        5.9103883509        4.8327587119
  C        13.0761572658        5.0638386354        5.8337864346
  C        11.7163482829        4.7600857734        5.8062416675
  C         8.5137797518        7.2770053567        4.6172049914
  C         6.8913437058        5.4091488489        4.7596752740
  C         8.2660197737        5.5984635142        2.6941285682
  C        15.5607989412        7.0728555328        3.8003156623
  C        15.8938954036        5.6017267344        5.8207377291
  H        10.7977447712        6.5819777314        3.0508841877
  H        13.1679116203        7.0874071118        3.0408659543
  H        13.6943102776        4.6462622433        6.6396001017
  H        11.2993181382        4.0984906181        6.5780483395
  H         8.4977462072        7.4004145483        5.7201695192
  H         9.4652018015        7.6963761697        4.2442050140
  H         7.6840522129        7.8842362004        4.2040317450
  H         6.6202641671        4.3719869099        4.4878570229
  H         6.1527208698        6.1016782003        4.3057273682
  H         6.8340196279        5.5020136907        5.8627971409
  H         8.1058827955        4.5311554223        2.4389419049
  H         9.1945281939        5.9258050359        2.1874671342
  H         7.4167151330        6.1817008728        2.2807920875
  H        15.4489701791        6.6318675731        2.7868204959
  H        16.6414160249        7.1964084691        3.9859723460
  H        15.0787947418        8.0741621297        3.8060577932
  H        16.9293256046        5.9215111226        5.6126823259
  H        15.8656783270        4.4924514192        5.7928342348
  H        15.6350835994        5.9182210419        6.8544074789
  S        17.8931167267        4.4115491655        2.4701473110
  N        11.8753306599        1.6139525757        1.7789420510
  C        17.4797352943        2.9171277983        1.8096056874
  C        18.5847720955        2.0111354357        1.2088622211
  C        16.0615600554        2.5128211316        1.7943009427
  C        15.4734986751        1.6430832512        0.8230198292
  C        14.1052261777        1.3583145347        0.8014788345
  C        13.2192912233        1.8957521624        1.7907750241
  C        13.8003332342        2.7398560045        2.7950622838
  C        15.1608556303        3.0406219114        2.7725751384
  C        18.3667483327        0.5236779912        1.5880506943
  C        19.9885689080        2.3921750920        1.7302609845
  C        18.6139753355        2.2027302247       -0.3349117532
  C        11.3191026304        0.7284525305        0.7583774506
  C        10.9848716616        2.1987900124        2.7792444208
  H        16.0850415611        1.2182256769        0.0193349754
  H        13.7135861819        0.7191421241        0.0002753701
  H        13.1806064978        3.1581815076        3.5993713545
  H        15.5769472173        3.6995341744        3.5472544072
  H        18.3830612040        0.4002421734        2.6910153770
  H        17.4152374992        0.1041743980        1.2153989035
  H        19.1965027782       -0.0833766000        1.1746506299
  H        20.2592175775        3.4294368429        1.4583608336
  H        20.7273621841        1.6999505611        1.2760559655
  H        20.0462954776        2.2993168466        2.8333506057
  H        18.7740795987        3.2701170949       -0.5898327174
  H        17.6856456050        1.8756089710       -0.8419473671
  H        19.4634192898        1.6197622188       -0.7483844092
  H        11.4337856379        1.1615972884       -0.2579749437
  H        10.2379375855        0.6077636226        0.9425494070
  H        11.8002919600       -0.2732480049        0.7731686948
  H         9.9488223300        1.8821388675        2.5695554376
  H        11.0141421995        3.3081541425        2.7613582808
  H        11.2445672968        1.8732523644        3.8100868103
  S        22.4260960203        8.3148784841        5.4947763704
  N        28.4421720915        5.5055976228        4.8273347337
  C        22.8398294229        6.8189715047        4.8379701138
  C        21.7352457286        5.9118670607        4.2379269741
  C        24.2579469355        6.4138065568        4.8258537691
  C        24.8473755515        5.5425204553        3.8570269344
  C        26.2153307081        5.2542274398        3.8407076767
  C        27.0988456607        5.7906815378        4.8329811352
  C        26.5163194813        6.6372811324        5.8338934310
  C        25.1562899309        6.9412803720        5.8062789946
  C        21.9537266865        4.4245465675        4.6172070861
  C        20.3313902879        6.2924704941        4.7596597416
  C        21.7060522368        6.1030598656        2.6941088627
  C        29.0008290192        4.6283250460        3.8003393026
  C        29.3339536484        6.0993676193        5.8208790985
  H        24.2377475745        5.1194828800        3.0508059163
  H        26.6078243588        4.6136793473        3.0411214215
  H        27.1343082113        7.0548162413        6.6397178282
  H        24.7394340083        7.6029608118        6.5780079747
  H        21.9376205791        4.3011375630        5.7201678758
  H        22.9051469264        4.0051296309        4.2442648836
  H        21.1239940682        3.8173579784        4.2039853269
  H        20.0603149121        7.3296265138        4.4878132610
  H        19.5927501208        5.5999353452        4.3057354548
  H        20.2740776863        6.1996372029        5.8627829970
  H        21.5460844741        7.1703897637        2.4388803274
  H        22.6344989044        5.7755389355        2.1874471239
  H        20.8566432487        5.5199437443        2.2808049479
  H        28.8889711737        5.0696617288        2.7870301897
  H        30.0814010930        4.5047400023        3.9859978601
  H        28.5188037730        3.6270552437        3.8057728779
  H        30.3693051606        5.7794032402        5.6129087996
  H        29.3057952480        7.2086084255        5.7926649122
  H        29.0750762853        5.7831671382        6.8545918595
  S         4.4530825272       -0.5110550560        2.4701712092
  N        -1.5645770524        2.2864683788        1.7788330021
  C         4.0397281437        0.9833451611        1.8096231460
  C         5.1447521062        1.8893327138        1.2088554600
  C         2.6214845386        1.3877419556        1.7942840725
  C         2.0335023346        2.2574683253        0.8230534008
  C         0.6652390183        2.5422786267        0.8013952816
  C        -0.2208149442        2.0047090816        1.7907388103
  C         0.3603074826        1.1606146040        2.7950605777
  C         1.7208216453        0.8599219092        2.7726213152
  C         4.9267968616        3.3768080548        1.5880576106
  C         6.5485650493        1.5082861636        1.7302506824
  C         5.1739527346        1.6977993918       -0.3349365706
  C        -2.1209423213        3.1720710869        0.7582947318
  C        -2.4551908987        1.7018425624        2.7792787346
  H         2.6451102146        2.6824137838        0.0193190043
  H         0.2736056470        3.1814878348        0.0003075457
  H        -0.2594381687        0.7423549062        3.5994061236
  H         2.1369883523        0.2010768252        3.5474128719
  H         4.9432001010        3.5002405131        2.6910158585
  H         3.9752668551        3.7963341317        1.2154943678
  H         5.7565263986        3.9838472578        1.1745801430
  H         6.8192136392        0.4710275284        1.4583277768
  H         7.2873636965        2.2005444878        1.2760826610
  H         6.6062346023        1.6011046086        2.8333474174
  H         5.3338762329        0.6304003529       -0.5899125503
  H         4.2456790437        2.0251049823       -0.8419551424
  H         6.0234908165        2.2806594602       -0.7483817810
  H        -2.0061399839        2.7389810581       -0.2580486628
  H        -3.2020810109        3.2927183028        0.9424256799
  H        -1.6396887856        4.1737282135        0.7731875879
  H        -3.4911850915        2.0186038163        2.5696527993
  H        -2.4260011641        0.5924891295        2.7615192868
  H        -2.1952886703        2.0274735925        3.8100220625
  S        35.8659517680        3.3865765106        5.4947361916
  N        41.8820676233        6.1952574363        4.8270438493
  C        36.2797351934        4.8824724628        4.8380401066
  C        35.1752323134        5.7896669022        4.2379719079
  C        37.6978949080        5.2875668000        4.8259198242
  C        38.2875287083        6.1589043897        3.8569109377
  C        39.6551464027        6.4469193014        3.8404700505
  C        40.5390257360        5.9104213027        4.8327537159
  C        39.9560430497        5.0637482567        5.8338605831
  C        38.5964694038        4.7601145794        5.8062736490
  C        35.3937876557        7.2770135788        4.6172070212
  C        33.7713325155        5.4091536671        4.7596771513
  C        35.1460329185        5.5984628483        2.6941209521
  C        42.4408777751        7.0728801831        3.8002944498
  C        42.7739841030        5.6017190431        5.8207359917
  H        37.6776785397        6.5820339766        3.0507785798
  H        40.0479633078        7.0874560161        3.0407666662
  H        40.5743551421        4.6462331271        6.6396803820
  H        38.1792329631        4.0984329509        6.5781680216
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  H        55.3987970041        3.6270397110        9.8657591657
  H        57.2493165632        5.7793937529       11.6729204315
  H        56.1857875019        7.2086202970       11.8526525303
  H        55.9550590013        5.7831741728       12.9146183561
  S        31.3330898094       -0.5110577274        8.5301501681
  N        25.3153908751        2.2864747643        7.8388182011
  C        30.9197299290        0.9833386241        7.8696381449
  C        32.0247738542        1.8893399342        7.2688654009
  C        29.5015774859        1.3877111291        7.8542908133
  C        28.9133954270        2.2574998761        6.8830374918
  C        27.5453816384        2.5422590544        6.8613915185
  C        26.6591721040        2.0047011350        7.8507641076
  C        27.2405171758        1.1605983447        8.8550349990
  C        28.6006476715        0.8599469096        8.8326490981
  C        31.8068115909        3.3768152184        7.6480596814
  C        33.4285850315        1.5082911447        7.7902463126
  C        32.0539561838        1.6977980070        5.7250576480
  C        24.7590916841        3.1720376334        6.8183206826
  C        24.4248505145        1.7018515420        8.8392657126
  H        29.5250886436        2.6824057046        6.0793459842
  H        27.1535766019        3.1815271632        6.0602527581
  H        26.6205190478        0.7423009392        9.6594664199
  H        29.0170112007        0.2010913154        9.6074139716
  H        31.8231993106        3.5002435756        8.7510113535
  H        30.8552860804        3.7963319867        7.2754989914
  H        32.6365342795        3.9838437814        7.2345768076
  H        33.6992280179        0.4710351001        7.5183258014
  H        34.1673700049        2.2005483498        7.3360774636
  H        33.4862543033        1.6011111484        8.8933396863
  H        32.2138784337        0.6304145498        5.4700880301
  H        31.1256846931        2.0250979161        5.2180540682
  H        32.9034785624        2.2806668463        5.3116251809
  H        24.8738501542        2.7389745484        5.8019264297
  H        23.6779164631        3.2927177542        7.0024241637
  H        25.2403018533        4.1737372693        6.8331914525
  H        23.3888083753        2.0185951137        8.6296391124
  H        24.4539793904        0.5924749277        8.8215133407
  H        24.6846853934        2.0274828612        9.8700430848
  S         8.9859623406       11.1876144208       11.5547540586
  N        15.0022685151       13.9963100268       10.8870589425
  C         9.3997507012       12.6835357666       10.8979919839
  C         8.2952060372       13.5906930953       10.2979482581
  C        10.8178299665       13.0885525876       10.8858994288
  C        11.4074237636       13.9598441652        9.9169468335
  C        12.7752774408       14.2478550177        9.9005877105
  C        13.6588397295       13.7113893661       10.8927540087
  C        13.0761892250       12.8648483717       11.8937833301
  C        11.7163096443       12.5610787662       11.8662358718
  C         8.5137802509       15.0780048097       10.6772060953
  C         6.8913445451       13.2101481008       10.8196764323
  C         8.2660187506       13.3994630492        8.7541293662
  C        15.5608017477       14.8738598199        9.8603105113
  C        15.8939006142       13.4027249386       11.8807404868
  H        10.7977469044       14.3829729657        9.1108941995
  H        13.1679015920       14.8883962909        9.1008785529
  H        13.6942984935       12.4472709641       12.6995830610
  H        11.2993258399       11.8994955660       12.6380406233
  H         8.4977448029       15.2014157711       11.7801694355
  H         9.4652006604       15.4973746712       10.3042060610
  H         7.6840537974       15.6852330576       10.2640334363
  H         6.6202612403       12.1729876027       10.5478576439
  H         6.1527220809       13.9026753007       10.3657285766
  H         6.8340159191       13.3030147668       11.9227974382
  H         8.1058816942       12.3321537186        8.4989423828
  H         9.1945280123       13.7268040639        8.2474694698
  H         7.4167148806       13.9826992080        8.3407937150
  H        15.4489718941       14.4328681839        8.8468227874
  H        16.6414133031       14.9974088395       10.0459712386
  H        15.0787967448       15.8751604226        9.8660592202
  H        16.9293222616       13.7225091610       11.6726834491
  H        15.8656784330       12.2934535975       11.8528340392
  H        15.6350847894       13.7192220483       12.9144047297
  S        17.8931172975       12.2125533562        8.5301517931
  N        11.8753223272        9.4149533709        7.8389458037
  C        17.4797386642       10.7181313222        7.8696098701
  C        18.5847740236        9.8121341205        7.2688617521
  C        16.0615616455       10.3138251843        7.8543065723
  C        15.4734804248        9.4440745562        6.8830138841
  C        14.1052421171        9.1593205024        6.8614836489
  C        13.2192928349        9.6967462650        7.8507665784
  C        13.8003391447       10.5408642106        8.8550724017
  C        15.1608463866       10.8416193536        8.8325751014
  C        18.3667484895        8.3246776604        7.6480495784
  C        19.9885687403       10.1931744407        7.7902598247
  C        18.6139747076       10.0037301105        5.7250871773
  C        11.3191042817        8.5294543028        6.8183793903
  C        10.9848746443        9.9997879272        8.8392406932
  H        16.0850426524        9.0192243325        6.0793295532
  H        13.7135787722        8.5201341722        6.0602662949
  H        13.1806048384       10.9591829462        9.6593755685
  H        15.5769503327       11.5005371802        9.6072572857
  H        18.3830608311        8.2012428321        8.7510148993
  H        17.4152368492        7.9051737422        7.2753978424
  H        19.1965032359        7.7176218311        7.2346495901
  H        20.2592160144       11.2304370153        7.5183603328
  H        20.7273620989        9.5009502263        7.3360555592
  H        20.0462935832       10.1003179208        8.8933499027
  H        18.7740792831       11.0711164298        5.4701671475
  H        17.6856453729        9.6766093700        5.2180515652
  H        19.4634186555        9.4207619939        5.3116141042
  H        11.4337870960        8.9625969334        5.8020236511
  H        10.2379353944        8.4087640757        7.0025498795
  H        11.8002932988        7.5277504564        6.8331685412
  H         9.9488194077        9.6831385785        8.6295538005
  H        11.0141426502       11.1091546056        8.8213594724
  H        11.2445674220        9.6742511177        9.8700881324
  S        22.4260956905       16.1158759574       11.5547745496
  N        28.4421635456       13.3065974437       10.8873331960
  C        22.8398295365       14.6199724663       10.8979695612
  C        21.7352484195       13.7128687513       10.2979276298
  C        24.2579479771       14.2148034243       10.8858492300
  C        24.8473677963       13.3435260294        9.9170315892
  C        26.2153342989       13.0552241353        9.9007027406
  C        27.0988520321       13.5916846622       10.8929871977
  C        26.5163183735       14.4382773336       11.8938881980
  C        25.1562885096       14.7422814901       11.8662797308
  C        21.9537263808       12.2255466054       10.6772067953
  C        20.3313897440       14.0934703278       10.8196597619
  C        21.7060516063       13.9040598716        8.7541093939
  C        29.0008313819       12.4293238830        9.8603384101
  C        29.3339569123       13.9003689803       11.8808811491
  H        24.2377475220       12.9204835494        9.1108069871
  H        26.6078219913       12.4146829883        9.1011242832
  H        27.1343077853       14.8558163757       12.6997168938
  H        24.7394354673       15.4039588024       12.6380054788
  H        21.9376203899       12.1021373765       11.7801672825
  H        22.9051464971       11.8061301189       10.3042647925
  H        21.1239942296       11.6183585918       10.2639853160
  H        20.0603145033       15.1306262246       10.5478133615
  H        19.5927498378       13.4009353194       10.3657355524
  H        20.2740774800       14.0006371707       11.9227829331
  H        21.5460842419       14.9713900391        8.4988803079
  H        22.6344985064       13.5765393155        8.2474472415
  H        20.8566428414       13.3209442088        8.3408051137
  H        28.8889716764       12.8706622259        8.8470305823
  H        30.0814002462       12.3057393873       10.0459976308
  H        28.5188041721       11.4280550778        9.8657731805
  H        30.3693041790       13.5804037518       11.6729095725
  H        29.3057950676       15.0096090941       11.8526638505
  H        29.0750768424       13.5841677107       12.9145920880
  S         4.4530807930        7.2899493631        8.5301685635
  N        -1.5645831106       10.0874705203        7.8388314451
  C         4.0397264580        8.7843494607        7.8696185796
  C         5.1447536377        9.6903332655        7.2688539415
  C         2.6214848165        9.1887443854        7.8542791272
  C         2.0335063613       10.0584632862        6.8830573582
  C         0.6652313409       10.3432789933        6.8613958530
  C        -0.2208103129        9.8057052397        7.8507421584
  C         0.3603016207        8.9616195210        8.8550548029
  C         1.7208276917        8.6609179649        8.8326215377
  C         4.9267961169       11.1778069837        7.6480582960
  C         6.5485646772        9.3092846737        7.7902515608
  C         5.1739525577        9.4987987758        5.7250630804
  C        -2.1209415209       10.9730709220        6.8182947250
  C        -2.4551893361        9.5028417265        8.8392794783
  H         2.6451100608       10.4834129180        6.0793204595
  H         0.2736104193       10.9824840501        6.0603135014
  H        -0.2594355036        8.5433577136        9.6594023531
  H         2.1369862306        8.0020765222        9.6074117474
  H         4.9432003599       11.3012405057        8.7510164266
  H         3.9752665659       11.5973331441        7.2754951427
  H         5.7565253580       11.7848450946        7.2345806726
  H         6.8192157537        8.2720269458        7.5183273109
  H         7.2873620886       10.0015439827        7.3360834494
  H         6.6062366342        9.4021047926        8.8933480958
  H         5.3338771126        8.4313987758        5.4700872661
  H         4.2456787154        9.8261049022        5.2180453908
  H         6.0234908426       10.0816594294        5.3116197186
  H        -2.0061404356       10.5399817092        5.8019521978
  H        -3.2020806066       11.0937178830        7.0024260757
  H        -1.6396895944       11.9747279208        6.8331879484
  H        -3.4911840093        9.8196030817        8.6296521711
  H        -2.4260012822        8.3934904036        8.8215201806
  H        -2.1952898304        9.8284741228        9.8700207975
  S        35.8659515265       11.1875777642       11.5547374846
  N        41.8820698436       13.9962563919       10.8870443478
  C        36.2797360449       12.6834730662       10.8980397476
  C        35.1752327369       13.5906669347       10.2979715910
  C        37.6978958110       13.0885653719       10.8859215410
  C        38.2875256659       13.9599046801        9.9169086211
  C        39.6551508085       14.2479169169        9.9004728750
  C        40.5390228219       13.7114221128       10.8927505059
  C        39.9560492328       12.8647487588       11.8938617276
  C        38.5964625312       12.5611143167       11.8662721375
  C        35.3937877571       15.0780138914       10.6772067785
  C        33.7713328868       13.2101539197       10.8196771310
  C        35.1460330637       13.3994628323        8.7541210833
  C        42.4408777120       14.8738806312        9.8602936107
  C        42.7739847586       13.4027187533       11.8807358855
  H        37.6776788170       14.3830331622        9.1107790520
  H        40.0479633877       14.8884549839        9.1007666410
  H        40.5743532424       12.4472344148       12.6996779428
  H        38.1792337358       11.8994331938       12.6381672284
  H        35.3777733087       15.2014253467       11.7801573937
  H        36.3452012265       15.4973795533       10.3042123152
  H        34.5640689490       15.6852427357       10.2640236147
  H        33.5002974906       12.1729793570       10.5478576417
  H        33.0327134269       13.9027014525       10.3657248667
  H        33.7140563260       13.3030083817       11.9228002588
  H        34.9859062297       12.3321662669        8.4989428124
  H        36.0745407658       13.7267951825        8.2474727787
  H        34.2967400973       13.9827174074        8.3407877894
  H        42.3289568456       14.4328821484        8.8468360521
  H        43.5214456743       14.9974178587       10.0459513220
  H        41.9587807653       15.8751277779        9.8660591954
  H        43.8093635752       13.7224963479       11.6726933891
  H        42.7456660613       12.2934534927       11.8528588278
  H        42.5150687287       13.7192098393       12.9143698452
  S        44.7731469701       12.2126050698        8.5301109433
  N        38.7555977252        9.4149930180        7.8389350143
  C        44.3597742379       10.7182124701        7.8696638963
  C        45.4647609813        9.8121694472        7.2688920060
  C        42.9415298435       10.3138300683        7.8543351055
  C        42.3534109311        9.4440041849        6.8829558892
  C        40.9854156949        9.1592243567        6.8613478022
  C        40.0991129363        9.6966981050        7.8507866848
  C        40.6805646471       10.5409599192        8.8551554219
  C        42.0406721636       10.8415816755        8.8326236387
  C        45.2467501884        8.3246669206        7.6480553572
  C        46.8686117973       10.1931652747        7.7902604773
  C        45.4939773405       10.0037348407        5.7250708389
  C        38.1990509036        8.5294314393        6.8183713504
  C        37.8648237339        9.9997786401        8.8392388938
  H        42.9651315981        9.0191775451        6.0792224868
  H        40.5935446529        8.5200455439        6.0601326012
  H        40.0605566374       10.9592297900        9.6595061671
  H        42.4570774457       11.5005980742        9.6073959083
  H        45.2630238519        8.2012397457        8.7510038749
  H        44.2952471014        7.9051832311        7.2754065409
  H        46.0764914740        7.7176137307        7.2346426587
  H        47.1392013914       11.2304468351        7.5183613863
  H        47.6073933472        9.5009156747        7.3360452179
  H        46.9262722452       10.1003155180        8.8933541308
  H        45.6540528057       11.0711025951        5.4701647619
  H        44.5656538003        9.6766093512        5.2180568940
  H        46.3434114411        9.4207506996        5.3116148345
  H        38.3138284514        8.9625945425        5.8020362245
  H        37.1179307142        8.4087495605        7.0025263826
  H        38.6803256891        7.5277659154        6.8331534764
  H        36.8288131842        9.6831417855        8.6295767261
  H        37.8941828933       11.1091511331        8.8213619077
  H        38.1246117882        9.6742721587        9.8700729827
  S        49.3060864620       16.1159300110       11.5547344848
  N        55.3220463522       13.3065918549       10.8873258305
  C        49.7198120928       14.6200345018       10.8980153088
  C        48.6152517780       13.7128853057       10.2979520152
  C        51.1378873426       14.2148415559       10.8858793827
  C        51.7275431526       13.3434385109        9.9169606394
  C        53.0950789918       13.0551815130        9.9006055484
  C        53.9789805955       13.5916439949       10.8930096675
  C        53.3959696767       14.4383727436       11.8939381193
  C        52.0366026056       14.7422244946       11.8663330941
  C        48.8337393127       12.2255364796       10.6772074055
  C        47.2113707025       14.0934593767       10.8196611372
  C        48.5860603180       13.9040651830        8.7540907670
  C        55.8808357700       12.4293408894        9.8603665917
  C        56.2139380566       13.9003433000       11.8808683015
  H        51.1177286503       12.9204666906        9.1107463709
  H        53.4878915482       12.4145710861        9.1009756322
  H        54.0144017756       14.8558915778       12.6998643579
  H        51.6193468626       15.4039908780       12.6380977937
  H        48.8176680944       12.1021406017       11.7801588249
  H        49.7851598020       11.8061431438       10.3042692059
  H        48.0040184227       11.6183540150       10.2639719565
  H        46.9403290399       15.1306246608       10.5478134872
  H        46.4727495543       13.4009009999       10.3657383933
  H        47.1541122653       14.0006354557       11.9227885648
  H        48.4261137822       14.9713741660        8.4988767924
  H        49.5145012064       13.5765387294        8.2474482103
  H        47.7366629044       13.3209343079        8.3408133402
  H        55.7689682915       12.8706741142        8.8470129704
  H        56.9614211366       12.3057271292       10.0459973421
  H        55.3987968899       11.4280387544        9.8657591178
  H        57.2493164992       13.5803937925       11.6729211449
  H        56.1857871384       15.0096218512       11.8526508903
  H        55.9550590519       13.5841751523       12.9146194792
  S        31.3330867839        7.2899495524        8.5301452745
  N        25.3153859215       10.0874757141        7.8388179570
  C        30.9197242326        8.7843442319        7.8696307946
  C        32.0247726389        9.6903399411        7.2688640863
  C        29.5015752471        9.1887132876        7.8542860735
  C        28.9134145567       10.0584923317        6.8830396496
  C        27.5453600828       10.3432579934        6.8613964961
  C        26.6591822893        9.8056980953        7.8507645589
  C        27.2404923120        8.9616076761        8.8550299553
  C        28.6006769677        8.6609388689        8.8326488034
  C        31.8068104444       11.1778141666        7.6480608672
  C        33.4285837382        9.3092897894        7.7902478019
  C        32.0539565800        9.4987975275        5.7250584250
  C        24.7590915057       10.9730398068        6.8183192106
  C        24.4248498284        9.5028501054        8.8392678982
  H        29.5250859269       10.4834031382        6.0793519806
  H        27.1535833915       10.9825203390        6.0602617539
  H        26.6205252994        8.5433065588        9.6594568116
  H        29.0170055232        8.0020943759        9.6074080614
  H        31.8231997596       11.3012446054        8.7510123158
  H        30.8552862988       11.5973312238        7.2754999648
  H        32.6365331697       11.7848408696        7.2345780833
  H        33.6992292701        8.2720350049        7.5183265430
  H        34.1673676859       10.0015463829        7.3360787465
  H        33.4862564141        9.4021117478        8.8933404772
  H        32.2138787665        8.4314129541        5.4700887835
  H        31.1256844965        9.8260977292        5.2180557886
  H        32.9034788693       10.0816661676        5.3116276715
  H        24.8738501878       10.5399745693        5.8019279606
  H        23.6779184411       11.0937177446        7.0024245193
  H        25.2403011235       11.9747357271        6.8331923039
  H        23.3888108851        9.8195944443        8.6296394921
  H        24.4539804029        8.3934762031        8.8215131994
  H        24.6846853760        9.8284826250        9.8700408060
    1088
 i =       36, E =     -3369.1961395593
  S         8.9856573839        3.3870164893        5.4950441445
  N        15.0022597364        6.1953144863        4.8275302820
  C         9.4002758458        4.8826788476        4.8381571159
  C         8.2954496620        5.7899004972        4.2379922920
  C        10.8181837498        5.2879505161        4.8264714402
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  H         4.2456691536        9.8258183336        5.2178218538
  H         6.0234935400       10.0815217261        5.3112897470
  H        -2.0065569882       10.5416150330        5.8021322102
  H        -3.2018408679       11.0943965688        7.0028164517
  H        -1.6395695313       11.9752772266        6.8342400542
  H        -3.4914663743        9.8177663434        8.6283934627
  H        -2.4252070104        8.3928499986        8.8207981244
  H        -2.1960360803        9.8280417836        9.8696092413
  S        35.8656418218       11.1880025094       11.5550188806
  N        41.8821735339       13.9962728238       10.8875207166
  C        36.2803466075       12.6836748391       10.8981718754
  C        35.1754943622       13.5908765671       10.2980125450
  C        37.6982828797       13.0889698081       10.8864741858
  C        38.2878764995       13.9598772662        9.9174884912
  C        39.6555078835       14.2474971481        9.9006734526
  C        40.5391192783       13.7113705226       10.8929833301
  C        39.9563720520       12.8648863424       11.8936976532
  C        38.5965035195       12.5609949858       11.8666975423
  C        35.3939395679       15.0782416220       10.6772255752
  C        33.7714615889       13.2103179361       10.8198136280
  C        35.1460572236       13.3995389724        8.7541497229
  C        42.4406873661       14.8743569408        9.8612747230
  C        42.7739703474       13.4019534770       11.8806042846
  H        37.6778116922       14.3825790238        9.1112709854
  H        40.0486945366       14.8873901007        9.1009664032
  H        40.5741197434       12.4476186430       12.6993412946
  H        38.1793316073       11.8997370735       12.6382794255
  H        35.3769213553       15.2015964497       11.7801568493
  H        36.3458391608       15.4972155629       10.3051298792
  H        34.5649248382       15.6859588787       10.2631839352
  H        33.5006662310       12.1731492301       10.5472992442
  H        33.0328484031       13.9029727801       10.3657647105
  H        33.7144690868       13.3033236702       11.9230712799
  H        34.9857566853       12.3322325884        8.4989755173
  H        36.0745490333       13.7265079653        8.2472331851
  H        34.2967494103       13.9825931273        8.3404137367
  H        42.3295440609       14.4343440316        8.8473759235
  H        43.5212234444       14.9981370994       10.0468110026
  H        41.9586319887       15.8755848263        9.8673326943
  H        43.8095861708       13.7206961770       11.6719140784
  H        42.7449252017       12.2927346504       11.8523397064
  H        42.5157155501       13.7185278348       12.9143295746
  S        44.7734500199       12.2120744839        8.5306070604
  N        38.7554291257        9.4150155481        7.8390273280
  C        44.3591333856       10.7179568191        7.8698312439
  C        45.4644961187        9.8119437776        7.2689604379
  C        42.9411140580       10.3134418426        7.8548271124
  C        42.3531320410        9.4440528820        6.8834191650
  C        40.9850306133        9.1596112588        6.8615244666
  C        40.0991377583        9.6966642835        7.8508097642
  C        40.6800512221       10.5406703473        8.8548400315
  C        42.0406351519       10.8417336883        8.8329612389
  C        45.2466089605        8.3244418544        7.6480964457
  C        46.8684686346       10.1929995338        7.7904116769
  C        45.4939498493       10.0036516351        5.7251617152
  C        38.1992724559        8.5288753981        6.8189865399
  C        37.8647655356       10.0004618011        8.8387831141
  H        42.9650289734        9.0198750609        6.0795191687
  H        40.5929005441        8.5211025147        6.0601296338
  H        40.0606757274       10.9587654524        9.6589965410
  H        42.4567829348       11.5004754614        9.6072595637
  H        45.2639000781        8.2010352910        8.7510225860
  H        44.2946084683        7.9053453639        7.2763629394
  H        46.0756281447        7.7168760597        7.2338187460
  H        47.1388115479       11.2302791608        7.5178221667
  H        47.6072629097        9.5006758067        7.3360951055
  H        46.9258902676       10.1000027457        8.8936262116
  H        45.6541980662       11.0710421061        5.4702441243
  H        44.5656733125        9.6769008776        5.2178332940
  H        46.3434053014        9.4209030982        5.3112739644
  H        38.3134061661        8.9609590437        5.8022144471
  H        37.1181808417        8.4080741717        7.0029174954
  H        38.6804528898        7.5272215916        6.8342086209
  H        36.8285448982        9.6849689481        8.6283130288
  H        37.8949702467       11.1097759266        8.8206434514
  H        38.1238747098        9.6746915985        9.8696466116
  S        49.3057807496       16.1155155608       11.5550163237
  N        55.3221516879       13.3066017800       10.8878080597
  C        49.7203973576       14.6198272246       10.8981381028
  C        48.6155138641       13.7126802109       10.2979851894
  C        51.1382782394       14.2144556890       10.8864520692
  C        51.7278791863       13.3434323292        9.9174947598
  C        53.0954904336       13.0556630077        9.9008934897
  C        53.9789788892       13.5916997633       10.8932097956
  C        53.3963662999       14.4382009960       11.8937452627
  C        52.0365854873       14.7423694581       11.8667803984
  C        48.8338961511       12.2253194395       10.6772274875
  C        47.2115102508       14.0932940685       10.8197970045
  C        48.5860906911       13.9039807525        8.7541323044
  C        55.8806873604       12.4288317205        9.8612978495
  C        56.2139836250       13.9011432241       11.8807659607
  H        51.1178560820       12.9209054848        9.1112428796
  H        53.4886430641       12.4156008592        9.1011306629
  H        54.0141790849       14.8555125475       12.6995607146
  H        51.6194406420       15.4036928188       12.6382237699
  H        48.8168189587       12.1019696268       11.7801571102
  H        49.7857997748       11.8063077563       10.3051912568
  H        48.0048817878       11.6176328872       10.2631341783
  H        46.9407009207       15.1304536619       10.5472576387
  H        46.4728836495       13.4006375911       10.3657800364
  H        47.1545239521       14.0003227909       11.9230520369
  H        48.4259586291       14.9713121010        8.4989068014
  H        49.5145069693       13.5768334175        8.2472051895
  H        47.7366748177       13.3210567833        8.3404345741
  H        55.7695574505       12.8692105844        8.8475516768
  H        56.9611876218       12.3050127891       10.0468798956
  H        55.3986246330       11.4275924655        9.8670536098
  H        57.2495259758       13.5821843255       11.6721350586
  H        56.1850460266       15.0103489201       11.8521269996
  H        55.9556805337       13.5848571646       12.9145714129
  S        31.3333847046        7.2904695915        8.5306401391
  N        25.3153022153       10.0874353739        7.8389289940
  C        30.9191609860        8.7845625540        7.8698182995
  C        32.0245111946        9.6905616570        7.2689333121
  C        29.5011645502        9.1890773020        7.8548137959
  C        28.9130989904       10.0585098693        6.8834256265
  C        27.5450078693       10.3428431664        6.8615816047
  C        26.6591593385        9.8057544721        7.8507827172
  C        27.2400313389        8.9618676554        8.8547253102
  C        28.6005782919        8.6607804270        8.8330052161
  C        31.8066652215       11.1780703125        7.6481126101
  C        33.4284606806        9.3094501683        7.7904097477
  C        32.0539328036        9.4988719541        5.7251200502
  C        24.7592514927       10.9736318178        6.8188963330
  C        24.4247136562        9.5021480925        8.8388454837
  H        29.5249978245       10.4827197850        6.0796244869
  H        27.1529094679       10.9814927175        6.0601904978
  H        26.6206140327        8.5437316374        9.6589995175
  H        29.0167353397        8.0021683515        9.6073166067
  H        31.8240737466       11.3014402722        8.7510382519
  H        30.8546296409       11.5971679725        7.2764538310
  H        32.6356690714       11.7855755381        7.2337501832
  H        33.6988288345        8.2721880016        7.5177818833
  H        34.1672286564       10.0017891547        7.3361187483
  H        33.4858658498        9.4024231486        8.8936174326
  H        32.2140294733        8.4314685388        5.4701767764
  H        31.1256868584        9.8258057867        5.2178307021
  H        32.9034766122       10.0815226477        5.3112918042
  H        24.8734442302       10.5415981390        5.8021134441
  H        23.6781801043       11.0943814976        7.0028278557
  H        25.2404417937       11.9752896385        6.8342564967
  H        23.3885528588        9.8177644807        8.6283683046
  H        24.4547888399        8.3928369299        8.8207832124
  H        24.6839561589        9.8280589285        9.8696302651
    1088
 i =       37, E =     -3369.1963587503
  S         8.9849203445        3.3878503712        5.4955964590
  N        15.0022833058        6.1953294169        4.8284783241
  C         9.4012097216        4.8830428440        4.8384733281
  C         8.2959776259        5.7905136268        4.2379299545
  C        10.8192629077        5.2888415908        4.8278974936
  C        11.4085635596        6.1590108345        3.8589728914
  C        12.7759366223        6.4459574879        3.8407827980
  C        13.6594678880        5.9102237452        4.8334292945
  C        13.0768453647        5.0637467776        5.8336916491
  C        11.7170349364        4.7598665656        5.8076717963
  C         8.5142860703        7.2780250662        4.6170109105
  C         6.8917221013        5.4095192752        4.7601987985
  C         8.2661194245        5.5988661986        2.6939505625
  C        15.5604688300        7.0745133302        3.8032347735
  C        15.8941693567        5.5992339279        5.8205028476
  H        10.7977545781        6.5807814777        3.0517004999
  H        13.1702274143        7.0845184026        3.0410185887
  H        13.6941092183        4.6472113650        6.6390605564
  H        11.2993826834        4.0985066332        6.5791674701
  H         8.4953159638        7.4006857052        5.7199988182
  H         9.4673154116        7.6961564562        4.2468217035
  H         7.6867019236        7.8865726730        4.2012089176
  H         6.6216333408        4.3722460722        4.4865196148
  H         6.1531924907        6.1024320651        4.3058829243
  H         6.8354587558        5.5025731338        5.8637674682
  H         8.1054908276        4.5314149021        2.4393799017
  H         9.1947748432        5.9252213249        2.1867357303
  H         7.4168388305        6.1816249432        2.2794979984
  H        15.4505694605        6.6364436161        2.7884407799
  H        16.6407480296        7.1986967663        3.9884976360
  H        15.0781721574        8.0755053514        3.8095390037
  H        16.9301487728        5.9159005451        5.6104499131
  H        15.8630332831        4.4901908994        5.7914490178
  H        15.6365764309        5.9160574486        6.8542724305
  S        17.8941386162        4.4099809489        2.4716375333
  N        11.8752226384        1.6141247212        1.7790578019
  C        17.4782154724        2.9165305005        1.8102201733
  C        18.5839977008        2.0102663295        1.2089527822
  C        16.0600180678        2.5116305242        1.7961284347
  C        15.4724750577        1.6429657589        0.8247059320
  C        14.1047303035        1.3589627119        0.8013675905
  C        13.2186683893        1.8956376157        1.7908462620
  C        13.7994126622        2.7396109504        2.7946341646
  C        15.1599122954        3.0408140422        2.7736374636
  C        18.3662445024        0.5225913678        1.5879388471
  C        19.9881930256        2.3918193165        1.7308432116
  C        18.6138735838        2.2023404741       -0.3349829617
  C        11.3195724962        0.7266175530        0.7602149129
  C        10.9844345742        2.2010171088        2.7779372002
  H        16.0851553854        1.2201460597        0.0195310055
  H        13.7115789701        0.7219519496       -0.0001213056
  H        13.1804484616        3.1569281853        3.5983584072
  H        15.5763282664        3.7001323462        3.5476947514
  H        18.3855579545        0.3998818647        2.6909202562
  H        17.4130901337        0.1043962472        1.2181189310
  H        19.1938399974       -0.0857649223        1.1718511043
  H        20.2577708299        3.4292134875        1.4570681939
  H        20.7268895682        1.6992601585        1.2762127206
  H        20.0449312956        2.2987533368        2.8343650206
  H        18.7744526408        3.2698782467       -0.5892329735
  H        17.6854505459        1.8761875555       -0.8426275731
  H        19.4633216525        1.6199070284       -0.7495573789
  H        11.4326781643        1.1564664056       -0.2575164844
  H        10.2386589184        0.6055688840        0.9436208854
  H        11.8008749558       -0.2748554109        0.7759835774
  H         9.9478170248        1.8878255627        2.5658455655
  H        11.0168746276        3.3101540321        2.7593798965
  H        11.2427947487        1.8746036726        3.8087571414
  S        22.4250606668        8.3136364701        5.4955895907
  N        28.4423618842        5.5056182311        4.8287246160
  C        22.8413089439        6.8184590152        4.8384615364
  C        21.7360103571        5.9110441391        4.2379099413
  C        24.2593250743        6.4126079983        4.8279299017
  C        24.8485011269        5.5422554396        3.8589127084
  C        26.2159803716        5.2552708925        3.8410385299
  C        27.0993311658        5.7908625397        4.8336108244
  C        26.5169286895        6.6373342276        5.8337336779
  C        25.1569997946        6.9415235198        5.8077549896
  C        21.9542456831        4.4235197926        4.6170162586
  C        20.3317699022        6.2921097406        4.7601820014
  C        21.7061504729        6.1026607773        2.6939086508
  C        29.0004645279        4.6267474491        3.8033397139
  C        29.3341766481        6.1018403925        5.8205670762
  H        24.2378323573        5.1207031584        3.0517724706
  H        26.6101585044        4.6165333948        3.0412156552
  H        27.1341029311        7.0538951400        6.6392393721
  H        24.7395005048        7.6028647341        6.5790651694
  H        21.9352005952        4.3008829886        5.7200139059
  H        22.9072904708        4.0053545134        4.2468839524
  H        21.1266487897        3.8150201070        4.2011544589
  H        20.0617041804        7.3293857273        4.4864706561
  H        19.5932279180        5.5991890947        4.3058820868
  H        20.2755289378        6.1990784978        5.8637550163
  H        21.5456782541        7.1701395969        2.4393223144
  H        22.6347649998        5.7761358780        2.1867085009
  H        20.8567672592        5.5200024442        2.2795062941
  H        28.8906203724        5.0650405612        2.7886097474
  H        30.0807110942        4.5024136420        3.9885214671
  H        28.5181780287        3.6257219654        3.8092699699
  H        30.3701387388        5.7850359445        5.6107122490
  H        29.3032089024        7.2109094762        5.7912985469
  H        29.0765606258        5.7853547707        6.8544539402
  S         4.4541024589       -0.5094384171        2.4716253957
  N        -1.5649368043        2.2863543540        1.7789835818
  C         4.0381138583        0.9839899249        1.8102190162
  C         5.1439635604        1.8902015314        1.2089463567
  C         2.6200342781        1.3888370826        1.7961600028
  C         2.0324585853        2.2576116868        0.8246507161
  C         0.6647409622        2.5414286044        0.8014965309
  C        -0.2211908773        2.0048056994        1.7908025145
  C         0.3593980775        1.1609665812        2.7944875109
  C         1.7199127071        0.8596904885        2.7737081318
  C         4.9262877894        3.3778542154        1.5879431953
  C         6.5481540412        1.5086393932        1.7308210054
  C         5.1738517284        1.6981855503       -0.3349728532
  C        -2.1203836105        3.1738253403        0.7602381128
  C        -2.4555235547        1.6996425046        2.7779150569
  H         2.6451240914        2.6803877082        0.0197113349
  H         0.2716135337        3.1785967229       -0.0000838023
  H        -0.2595515662        0.7435864638        3.5983545706
  H         2.1363298425        0.2005681063        3.5476922527
  H         4.9456915969        3.5006011468        2.6909181462
  H         3.9731215052        3.7960948291        1.2182324830
  H         5.7538330757        3.9862396315        1.1717956171
  H         6.8177664429        0.4712597170        1.4570399559
  H         7.2868980387        2.2011976543        1.2762502763
  H         6.6048876621        1.6016591822        2.8343385236
  H         5.3342657623        0.6306458759       -0.5893172287
  H         4.2454994197        2.0244970681       -0.8426304921
  H         6.0233752742        2.2805100977       -0.7495572429
  H        -2.0072576056        2.7441241019       -0.2575622715
  H        -3.2013323783        3.2949268303        0.9434730339
  H        -1.6391647062        4.1753526447        0.7759851234
  H        -3.4921933698        2.0128665400        2.5659742180
  H        -2.4232759418        0.5904935047        2.7595333107
  H        -2.1971220374        2.0260789628        3.8087220817
  S        35.8649215620        3.3879044096        5.4955466336
  N        41.8824967269        6.1953518336        4.8284535490
  C        36.2813333655        4.8830797609        4.8384513029
  C        35.1760514863        5.7904940636        4.2379420359
  C        37.6992136694        5.2888143710        4.8278871078
  C        38.2886890770        6.1590329469        3.8589435246
  C        39.6558569492        6.4458145597        3.8409479270
  C        40.5392698310        5.9101619734        4.8334424950
  C        39.9567376948        5.0638700538        5.8334921163
  C        38.5971486068        4.7598762657        5.8077289298
  C        35.3942820444        7.2779473741        4.6169920839
  C        33.7717986219        5.4095375011        4.7601747568
  C        35.1461356146        5.5988735029        2.6940363141
  C        42.4404088553        7.0744275971        3.8033296528
  C        42.7740755332        5.5992693022        5.8204142784
  H        37.6777994997        6.5807106678        3.0518239630
  H        40.0502238124        7.0844871261        3.0410235897
  H        40.5741067093        4.6472275142        6.6390563189
  H        38.1793742053        4.0986189834        6.5790741772
  H        35.3753387426        7.4007135128        5.7199739245
  H        36.3472862450        7.6961515463        4.2468431240
  H        34.5667379073        7.8865911493        4.2012221792
  H        33.5016353380        4.3722788402        4.4865394805
  H        33.0331664684        6.1024103995        4.3059161805
  H        33.7154589023        5.5025616159        5.8637351556
  H        34.9855120654        4.5314445880        2.4393572430
  H        36.0747485394        5.9251947554        2.1867428306
  H        34.2968822856        6.1816201189        2.2794763006
  H        42.3305955624        6.6364830183        2.7884569524
  H        43.5207503960        7.1987269429        3.9884410925
  H        41.9582136819        8.0754808798        3.8095170294
  H        43.8101760527        5.9158540396        5.6104898539
  H        42.7430642910        4.4902212940        5.7914826091
  H        42.5166116344        5.9160369014        6.8542314507
  S        44.7741549059        4.4099293406        2.4715725760
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  C        24.7596238655        3.1738555334        6.8201810566
  C        24.4244561097        1.6996067171        8.8379629013
  H        29.5251827634        2.6804447180        6.0796251927
  H        27.1515901106        3.1785846653        6.0599368469
  H        26.6204221626        0.7435956663        9.6583419314
  H        29.0163687010        0.2004938710        9.6077943746
  H        31.8256964873        3.5006198298        8.7509041023
  H        30.8531576942        3.7960969759        7.2782447161
  H        32.6338320332        3.9862553515        7.2318067115
  H        33.6977956835        0.4712881688        7.5170510002
  H        34.1669209971        2.2011833477        7.3362605306
  H        33.4849286701        1.6016599122        8.8943157041
  H        32.2142700462        0.6306701311        5.4706725762
  H        31.1255242044        2.0244819238        5.2173719880
  H        32.9033581724        2.2805091333        5.3104326338
  H        24.8727535202        2.7440952515        5.8024204128
  H        23.6786501867        3.2948948445        7.0035137054
  H        25.2408587021        4.1753512211        6.8360123445
  H        23.3878112632        2.0128896883        8.6259204443
  H        24.4567360182        0.5904739406        8.8195127733
  H        24.6828841938        2.0260996380        9.8687282988
  S         8.9849197468       11.1888467081       11.5555962820
  N        15.0022907344       13.9963294264       10.8884777035
  C         9.4011965001       12.6840414510       10.8984756537
  C         8.2959743529       13.5915166617       10.2979291106
  C        10.8192684995       13.0898434346       10.8878987578
  C        11.4085500821       13.9600152845        9.9189645764
  C        12.7759484221       14.2469531979        9.9007879600
  C        13.6594626514       13.7112218075       10.8934302736
  C        13.0768513485       12.8647531354       11.8936851927
  C        11.7170250739       12.5608574627       11.8676754443
  C         8.5142869596       15.0790313955       10.6770119082
  C         6.8917204442       13.2105160024       10.8202010599
  C         8.2661177352       13.3998654309        8.7539439290
  C        15.5604733209       14.8755117707        9.8632379518
  C        15.8941731709       13.4002363736       11.8804998868
  H        10.7977558422       14.3817809107        9.1117012735
  H        13.1702274601       14.8855232727        9.1010120643
  H        13.6941097789       12.4482071868       12.6990644718
  H        11.2993850369       11.8995052660       12.6391676728
  H         8.4953149526       15.2016825414       11.7800055169
  H         9.4673243222       15.4971568688       10.3068189317
  H         7.6866950645       15.6875715323       10.2612053928
  H         6.6216323536       12.1732409468       10.5465187623
  H         6.1531958536       13.9034346475       10.3658798054
  H         6.8354591958       13.3035743564       11.9237728979
  H         8.1054892649       12.3324083472        8.4993823990
  H         9.1947824779       13.7262229896        8.2467356782
  H         7.4168320049       13.9826281375        8.3394987715
  H        15.4505703213       14.4374446445        8.8484388795
  H        16.6407440999       14.9996973112       10.0484959765
  H        15.0781722655       15.8765075480        9.8695382766
  H        16.9301463266       13.7168984978       11.6704509106
  H        15.8630331187       12.2911890938       11.8514500955
  H        15.6365765754       13.7170584033       12.9142739508
  S        17.8941395034       12.2109807208        8.5316397528
  N        11.8752304911        9.4151267189        7.8390582578
  C        17.4782088537       10.7175296393        7.8702195841
  C        18.5839962839        9.8112685982        7.2689534267
  C        16.0600196955       10.3126321596        7.8561289687
  C        15.4724741250        9.4439702064        6.8847102091
  C        14.1047295161        9.1599576915        6.8613610692
  C        13.2186602057        9.6966370059        7.8508477475
  C        13.7994195026       10.5406170814        8.8546389234
  C        15.1599021146       10.8418059233        8.8336326265
  C        18.3662448653        8.3235935337        7.6479380984
  C        19.9881929146       10.1928182160        7.7908426315
  C        18.6138722291       10.0033405152        5.7250191627
  C        11.3195730741        8.5276164616        6.8202135274
  C        10.9844346043       10.0020163359        8.8379378713
  H        16.0851561258        9.0211462215        6.0795299427
  H        13.7115788922        8.5229554329        6.0598828681
  H        13.1804506530       10.9579260524        9.6583566280
  H        15.5763300229       11.5011332939        9.6076953468
  H        18.3855576264        8.2008806245        8.7509170068
  H        17.4130930433        7.9053960099        7.2781190857
  H        19.1938370569        7.7152343198        7.2318518500
  H        20.2577695258       11.2302121653        7.5170675723
  H        20.7268912828        9.5002605885        7.3362131420
  H        20.0449304756       10.0997540752        8.8943627003
  H        18.7744522383       11.0708760768        5.4707659676
  H        17.6854528372        9.6771886734        5.2173718651
  H        19.4633187549        9.4209083019        5.3104412551
  H        11.4326784153        8.9574645799        5.8024864001
  H        10.2386584762        8.4065681941        7.0036193324
  H        11.8008729697        7.5261468850        6.8359835938
  H         9.9478154764        9.6888267233        8.6258459197
  H        11.0168745943       11.1111516993        8.8193807660
  H        11.2427925818        9.6756034405        9.8687552892
  S        22.4250606142       16.1146359226       11.5555890453
  N        28.4423695766       13.3066154011       10.8887237941
  C        22.8413064517       14.6194587368       10.8984608191
  C        21.7360096574       13.7120435042       10.2979092533
  C        24.2593250820       14.2136077519       10.8879283688
  C        24.8485017719       13.3432525830        9.9189088858
  C        26.2159781764       13.0562760770        9.9010447287
  C        27.0993216057       13.5918640105       10.8936106036
  C        26.5169275881       14.4383279832       11.8937255572
  C        25.1569981292       14.7425274974       11.8677590076
  C        21.9542452064       12.2245202256       10.6770156510
  C        20.3317704172       14.0931100605       10.8201823328
  C        21.7061499031       13.9036606747        8.7539084386
  C        29.0004650987       12.4277480604        9.8633408512
  C        29.3341763765       13.9028412621       11.8805669337
  H        24.2378337112       12.9217042032        9.1117735083
  H        26.6101589001       12.4175324840        9.1012132624
  H        27.1341055817       14.8548972465       12.6992421030
  H        24.7395014188       15.4038639658       12.6390641791
  H        21.9352004336       12.1018831848       11.7800145755
  H        22.9072914448       11.8063546063       10.3068832112
  H        21.1266484779       11.6160211663       10.2611539527
  H        20.0617036143       15.1303863861       10.5464704059
  H        19.5932284923       13.4001886047       10.3658817864
  H        20.2755290068       14.0000783875       11.9237558583
  H        21.5456777336       14.9711409348        8.4993225616
  H        22.6347655879       13.5771358624        8.2467085950
  H        20.8567664019       13.3210026376        8.3395069570
  H        28.8906202354       12.8660417329        8.8486086047
  H        30.0807114476       12.3034138346       10.0485226744
  H        28.5181768156       11.4267205594        9.8692702373
  H        30.3701386000       13.5860356458       11.6707117112
  H        29.3032087971       15.0119108601       11.8512979931
  H        29.0765603588       13.5863553755       12.9144551772
  S         4.4541027058        7.2915592756        8.5316252705
  N        -1.5649331488       10.0873520822        7.8389849309
  C         4.0381170580        8.7849881396        7.8702198171
  C         5.1439634220        9.6912030702        7.2689466683
  C         2.6200334077        9.1898375620        7.8561617928
  C         2.0324621924       10.0586151336        6.8846458807
  C         0.6647362876       10.3424291571        6.8614951513
  C        -0.2211968284        9.8058076908        7.8508005289
  C         0.3593952085        8.9619644115        8.8544891838
  C         1.7199174567        8.6606876468        8.8337087561
  C         4.9262875323       11.1788577975        7.6479439432
  C         6.5481545962        9.3096378854        7.7908208499
  C         5.1738531392        9.4991847854        5.7250245707
  C        -2.1203846490       10.9748252351        6.8202386562
  C        -2.4555259650        9.5006431688        8.8379148819
  H         2.6451232481       10.4813868480        6.0797116243
  H         0.2716146576       10.9795996618        6.0599135835
  H        -0.2595507729        8.5445857223        9.6583563556
  H         2.1363295232        8.0015663943        9.6076919891
  H         4.9456916219       11.3015987493        8.7509205411
  H         3.9731179175       11.5970936117        7.2782320502
  H         5.7538362612       11.7872395675        7.2317939289
  H         6.8177677317        8.2722587213        7.5170400057
  H         7.2868965615       10.0021984186        7.3362497917
  H         6.6048879473        9.4026586211        8.8943391655
  H         5.3342661679        8.4316443608        5.4706833697
  H         4.2454973286        9.8254970992        5.2173695154
  H         6.0233776005       10.0815115905        5.3104429504
  H        -2.0072581095       10.5451255556        5.8024379705
  H        -3.2013306867       11.0959269793        7.0034724085
  H        -1.6391659938       11.9763528638        6.8359844620
  H        -3.4921923635        9.8138654331        8.6259741779
  H        -2.4232751881        8.3914934884        8.8195339903
  H        -2.1971225804        9.8270798333        9.8687220610
  S        35.8649206108       11.1889047391       11.5555480603
  N        41.8824950663       13.9963505095       10.8884528450
  C        36.2813318755       12.6840797131       10.8984520987
  C        35.1760508523       13.5914939733       10.2979418420
  C        37.6992156841       13.0898158052       10.8878856417
  C        38.2886860130       13.9600311856        9.9189442668
  C        39.6558593624       14.2468146424        9.9009464387
  C        40.5392710543       13.7111613281       10.8934430407
  C        39.9567388961       12.8648708113       11.8934915567
  C        38.5971479633       12.5608752476       11.8677295358
  C        35.3942823580       15.0789479627       10.6769918075
  C        33.7717978303       13.2105371748       10.8201754121
  C        35.1461361022       13.3998733088        8.7540352088
  C        42.4404095768       14.8754271145        9.8633301784
  C        42.7740760034       13.4002701958       11.8804128041
  H        37.6777991148       14.3817106603        9.1118231206
  H        40.0502237219       14.8854861169        9.1010232318
  H        40.5741056526       12.4482273685       12.6990556386
  H        38.1793743975       11.8996196508       12.6390734897
  H        35.3753382091       15.2017137722       11.7799742898
  H        36.3472873841       15.4971521086       10.3068424227
  H        34.5667375232       15.6875910628       10.2612211080
  H        33.5016359614       12.1732777680       10.5465389648
  H        33.0331668087       13.9034112823       10.3659149266
  H        33.7154593507       13.3035621836       11.9237360446
  H        34.9855118675       12.3324433881        8.4993578084
  H        36.0747500030       13.7261945932        8.2467427411
  H        34.2968818777       13.9826203902        8.3394759681
  H        42.3305956806       14.4374840812        8.8484571804
  H        43.5207498381       14.9997275764       10.0484397929
  H        41.9582141273       15.8764802043        9.8695169352
  H        43.8101757071       13.7168524510       11.6704906138
  H        42.7430644078       12.2912217515       11.8514835143
  H        42.5166123587       13.7170368845       12.9142305470
  S        44.7741541608       12.2109308985        8.5315721615
  N        38.7550337732        9.4150714134        7.8390527747
  C        44.3580996809       10.7174874592        7.8701761623
  C        45.4639251634        9.8112955684        7.2689636238
  C        42.9400952424       10.3126574492        7.8560968290
  C        42.3523144967        9.4439868596        6.8847389547
  C        40.9848873051        9.1600759489        6.8615150362
  C        40.0988979776        9.6966803558        7.8508643753
  C        40.6795759691       10.5405072675        8.8544791253
  C        42.0397855830       10.8417657050        8.8336687502
  C        45.2462697469        8.3237148031        7.6479125905
  C        46.8681091725       10.1927893944        7.7908040060
  C        45.4938732072       10.0033324435        5.7251483455
  C        38.1996806985        8.5276920830        6.8202935262
  C        37.8645755252       10.0019851716        8.8378637383
  H        42.9651565987        9.0212145706        6.0796324286
  H        40.5916094036        8.5229840152        6.0599107296
  H        40.0604743652       10.9578792450        9.6583402555
  H        42.4563688341       11.5010312654        9.6076230320
  H        45.2655296475        8.2008471744        8.7508772884
  H        44.2931546096        7.9054138816        7.2781511267
  H        46.0737893168        7.7152078045        7.2318832423
  H        47.1378019082       11.2301527363        7.5171018284
  H        47.6069490205        9.5002960612        7.3362584645
  H        46.9249677966       10.0997629649        8.8943066613
  H        45.6544288567       11.0708273698        5.4707297637
  H        44.5655255397        9.6772150593        5.2173761486
  H        46.3432812652        9.4209337271        5.3104158102
  H        38.3126876284        8.9574432909        5.8025058456
  H        37.1186762865        8.4065480418        7.0035823103
  H        38.6808613748        7.5261632259        6.8359565592
  H        36.8278291603        9.6888446363        8.6258790562
  H        37.8968816935       11.1111178463        8.8193885876
  H        38.1228015129        9.6756291799        9.8687249640
  S        49.3050584449       16.1146324551       11.5555430492
  N        55.3223619850       13.3065931090       10.8887373197
  C        49.7213672761       14.6194214881       10.8984078536
  C        48.6160740782       13.7120654400       10.2979144486
  C        51.1392723254       14.2136171117       10.8878870570
  C        51.7287656479       13.3433277027        9.9190422942
  C        53.0957735614       13.0562856677        9.9010256567
  C        53.9793431600       13.5918507052       10.8936200071
  C        53.3967214620       14.4383687766       11.8937445830
  C        52.0372341844       14.7423936205       11.8676953656
  C        48.8342421063       12.2246222436       10.6769913422
  C        47.2118540553       14.0930771560       10.8201484663
  C        48.5861667876       13.9036517857        8.7540225819
  C        55.8803995452       12.4277463248        9.8633229036
  C        56.2141063131       13.9028596540       11.8805900732
  H        51.1177850722       12.9216963738        9.1117301204
  H        53.4901705449       12.4175556149        9.1012479235
  H        54.0141249097       14.8548500535       12.6992201947
  H        51.6194457851       15.4038785370       12.6391192869
  H        48.8152400494       12.1018533535       11.7799706216
  H        49.7872493487       11.8063746308       10.3069116596
  H        48.0067143924       11.6159931706       10.2611800388
  H        46.9416808010       15.1303239316       10.5465008211
  H        46.4731969602       13.4002125055       10.3659339983
  H        47.1555135865       14.0000881700       11.9237103858
  H        48.4257064698       14.9710907427        8.4992903318
  H        49.5147077636       13.5771596397        8.2467080041
  H        47.7368166084       13.3210261528        8.3394879621
  H        55.7706221104       12.8660569518        8.8486196921
  H        56.9607335686       12.3034224945       10.0485497246
  H        55.3981762247       11.4267310459        9.8692715788
  H        57.2501306255       13.5860057604       11.6706998712
  H        56.1831960460       15.0118905810       11.8512746663
  H        55.9565387682       13.5863595056       12.9144441475
  S        31.3341100417        7.2915375092        8.5316233342
  N        25.3151823686       10.0873267699        7.8389955421
  C        30.9181808646        8.7850165416        7.8701909477
  C        32.0239591031        9.6912002686        7.2689465780
  C        29.5000446446        9.1898494290        7.8561426169
  C        28.9123158557       10.0585480618        6.8847714752
  C        27.5448491710       10.3424799223        6.8614003293
  C        26.6586444572        9.8058377443        7.8508033813
  C        27.2395234899        8.9618613969        8.8545978839
  C        28.5997740902        8.6607954336        8.8336160093
  C        31.8063079747       11.1788197741        7.6479349751
  C        33.4281268109        9.3096517095        7.7908003766
  C        32.0538493713        9.4991938312        5.7250787888
  C        24.7596221227       10.9748550586        6.8201824998
  C        24.4244538559        9.5006074970        8.8379615013
  H        29.5251840991       10.4814463755        6.0796219881
  H        27.1515912308       10.9795873009        6.0599341446
  H        26.6204237595        8.5445947511        9.6583422211
  H        29.0163697559        8.0014903098        9.6077967028
  H        31.8256965048       11.3016172953        8.7509084534
  H        30.8531519350       11.5970968685        7.2782435561
  H        32.6338365016       11.7872542005        7.2318047102
  H        33.6977956783        8.2722851111        7.5170514789
  H        34.1669178925       10.0021842330        7.3362594549
  H        33.4849277600        9.4026600939        8.8943188014
  H        32.2142705041        8.4316663786        5.4706744991
  H        31.1255198041        9.8254830761        5.2173723513
  H        32.9033627621       10.0815113794        5.3104335389
  H        24.8727529106       10.5450971009        5.8024206767
  H        23.6786531401       11.0958961784        7.0035119019
  H        25.2408575967       11.9763512527        6.8360114218
  H        23.3878132322        9.8138876604        8.6259225252
  H        24.4567366405        8.3914742471        8.8195134832
  H        24.6828842026        9.8270992892        9.8687282781
    1088
 i =       38, E =     -3369.1965886543
  S         8.9843433923        3.3888867649        5.4963165964
  N        15.0027334075        6.1953010787        4.8294431905
  C         9.4018507009        4.8837288429        4.8389475729
  C         8.2964952391        5.7913055325        4.2377380702
  C        10.8198335675        5.2894021596        4.8295424324
  C        11.4089791495        6.1595894702        3.8596781886
  C        12.7766618425        6.4453570932        3.8411111165
  C        13.6596990471        5.9099403084        4.8338071859
  C        13.0772652424        5.0634702664        5.8340039662
  C        11.7175103159        4.7596793969        5.8091713588
  C         8.5148304793        7.2788480785        4.6167217900
  C         6.8922617228        5.4099910587        4.7603969552
  C         8.2662802718        5.5991827812        2.6937440496
  C        15.5604532400        7.0761161574        3.8057303008
  C        15.8945293377        5.5970640484        5.8201194329
  H        10.7979677227        6.5798687609        3.0522409653
  H        13.1721299798        7.0826153369        3.0404426816
  H        13.6946810482        4.6474962828        6.6396201073
  H        11.2994215562        4.0982815306        6.5803885294
  H         8.4932074491        7.4008572737        5.7197767880
  H         9.4692947171        7.6961148736        4.2491743366
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  C        39.6569862718       14.2463152609        9.9012228999
  C        40.5395888813       13.7109341442       10.8937637503
  C        39.9576321011       12.8645937579       11.8939842751
  C        38.5971633204       12.5607176785       11.8690261641
  C        35.3948405564       15.0798250123       10.6767205492
  C        33.7723315358       13.2110106196       10.8203836370
  C        35.1462923594       13.4001771823        8.7537817642
  C        42.4404460624       14.8771320666        9.8656945307
  C        42.7745418276       13.3980394828       11.8801387817
  H        37.6780750715       14.3807471221        9.1124584260
  H        40.0520293436       14.8834345456        9.1006369023
  H        40.5745261075       12.4486309484       12.6993936021
  H        38.1794680112       11.8994576421       12.6402267815
  H        35.3732227644       15.2018807063       11.7797261645
  H        36.3492456248       15.4970944973       10.3092004823
  H        34.5690569641       15.6894411005       10.2587091265
  H        33.5025933928       12.1737244210       10.5459423002
  H        33.0337773631       13.9040426831       10.3661524515
  H        33.7164438932       13.3036568782       11.9241542546
  H        34.9852303307       12.3326003248        8.5000634794
  H        36.0749918571       13.7258135787        8.2461686566
  H        34.2971159516       13.9826938169        8.3385789713
  H        42.3317318777       14.4413598938        8.8499207483
  H        43.5205107842       15.0018737642       10.0509371716
  H        41.9576146026       15.8777218569        9.8725572908
  H        43.8110632812       13.7120584654       11.6686438618
  H        42.7406943205       12.2891673194       11.8504834114
  H        42.5181686612       13.7149654190       12.9141445211
  S        44.7746863569       12.2095332825        8.5328519644
  N        38.7546758886        9.4152607358        7.8389477098
  C        44.3574406811       10.7167595014        7.8707354640
  C        45.4633975114        9.8104669178        7.2688597835
  C        42.9392219084       10.3121338036        7.8575850946
  C        42.3525033961        9.4436197444        6.8851881752
  C        40.9837845692        9.1604197947        6.8615024804
  C        40.0986918833        9.6967398497        7.8506551877
  C        40.6783137628       10.5404408655        8.8545543992
  C        42.0397003253       10.8420387735        8.8347592318
  C        45.2457134717        8.3227754664        7.6477209335
  C        46.8675699444       10.1923322303        7.7910689156
  C        45.4937275183       10.0030482054        5.7249817699
  C        38.1997735733        8.5258464785        6.8217060102
  C        37.8639914526       10.0039639928        8.8365915032
  H        42.9649702698        9.0227744185        6.0798330417
  H        40.5900970535        8.5249814627        6.0590577650
  H        40.0597496726       10.9571876132        9.6582042260
  H        42.4557487135       11.5015963373        9.6081552838
  H        45.2677049465        8.2005969987        8.7506900918
  H        44.2911716814        7.9054723643        7.2806024934
  H        46.0714442646        7.7133178171        7.2294001566
  H        47.1367875272       11.2297232239        7.5165527205
  H        47.6063390258        9.4997313411        7.3365028621
  H        46.9240602107       10.0996667819        8.8947629540
  H        45.6546913798       11.0706826208        5.4715746562
  H        44.5653348675        9.6775948162        5.2168434028
  H        46.3430698425        9.4209263478        5.3096276224
  H        38.3120254623        8.9531023473        5.8029380607
  H        37.1189738714        8.4044938647        7.0048200207
  H        38.6814379143        7.5246961087        6.8384345457
  H        36.8268036812        9.6937004262        8.6227429962
  H        37.8993266485       11.1129583740        8.8178854577
  H        38.1209545145        9.6769873974        9.8675840970
  S        49.3045118734       16.1135340224       11.5562317161
  N        55.3228028150       13.3066874917       10.8896960344
  C        49.7220092305       14.6187686859       10.8988710704
  C        48.6165883118       13.7112655113       10.2977172786
  C        51.1400146897       14.2130405007       10.8895548042
  C        51.7287232788       13.3428682468        9.9197586361
  C        53.0969819770       13.0568316201        9.9013580160
  C        53.9794507800       13.5921789665       10.8939741727
  C        53.3976768071       14.4385605880       11.8941317413
  C        52.0371617962       14.7426690908       11.8691303025
  C        48.8348058116       12.2237382933       10.6767240213
  C        47.2123803909       14.0926139438       10.8203575879
  C        48.5863139934       13.9033557740        8.7537473257
  C        55.8804056853       12.4261049274        9.8657632369
  C        56.2145120319       13.9050659970       11.8802315462
  H        51.1180935696       12.9226472660        9.1124345270
  H        53.4919920557       12.4195930960        9.1008342862
  H        54.0145652681       14.8544578724       12.6996260635
  H        51.6195554077       15.4039970953       12.6402443435
  H        48.8131288546       12.1016930441       11.7797191652
  H        49.7892167446       11.8064393740       10.3092768836
  H        48.0090556353       11.6141374900       10.2586767958
  H        46.9426529682       15.1298780910       10.5459063791
  H        46.4738030610       13.3995928777       10.3661712566
  H        47.1565013943       13.9999968100       11.9241179006
  H        48.4254149990       14.9709215846        8.4999994375
  H        49.5149522115       13.5775566750        8.2461287864
  H        47.7370652302       13.3209492579        8.3385858332
  H        55.7717744625       12.8621698683        8.8500395685
  H        56.9605107534       12.3012718080       10.0510902150
  H        55.3975272487       11.4254943453        9.8723416988
  H        57.2510451080       13.5907751016       11.6688435173
  H        56.1808459890       15.0140123282       11.8502865017
  H        55.9580475975       13.5884450434       12.9143591714
  S        31.3346668198        7.2928927027        8.5329023400
  N        25.3145607961       10.0872171319        7.8389058830
  C        30.9174881936        8.7857109255        7.8707921559
  C        32.0234372650        9.6920302682        7.2688459509
  C        29.4992700556        9.1903761974        7.8576106385
  C        28.9123604135       10.0589863508        6.8851420392
  C        27.5439237919       10.3420745805        6.8614005311
  C        26.6585885683        9.8057020752        7.8506670591
  C        27.2384791608        8.9619401849        8.8545633842
  C        28.5994789502        8.6604545290        8.8348490219
  C        31.8057546962       11.1797304586        7.6477376556
  C        33.4275907027        9.3101002405        7.7910581510
  C        32.0537066221        9.4994804034        5.7249359012
  C        24.7597671991       10.9766387552        6.8216943722
  C        24.4239504026        9.4986567054        8.8366233223
  H        29.5250224438       10.4799107036        6.0797773014
  H        27.1500104762       10.9776325997        6.0589434920
  H        26.6196153006        8.5451792923        9.6583498099
  H        29.0157769091        8.0008707577        9.6083477629
  H        31.8278621705       11.3018620078        8.7507379030
  H        30.8511414995       11.5970377147        7.2807009866
  H        32.6314886170       11.7891613100        7.2293167091
  H        33.6967583677        8.2726942664        7.5164972652
  H        34.1663261498       10.0027630560        7.3364815852
  H        33.4840099996        9.4027511185        8.8947838197
  H        32.2145448735        8.4317996644        5.4715239314
  H        31.1253119871        9.8250885139        5.2168330675
  H        32.9031560051       10.0815376985        5.3096370559
  H        24.8721193261       10.5494172607        5.8028449895
  H        23.6788976713       11.0979388015        7.0047760453
  H        25.2414473129       11.9778478192        6.8384889955
  H        23.3867233356        9.8090377310        8.6227652428
  H        24.4592116677        8.3895830126        8.8180057346
  H        24.6810328921        9.8257124835        9.8676342756
    1088
 i =       39, E =     -3369.1969233092
  S         8.9838204720        3.3903365396        5.4973413649
  N        15.0031664373        6.1950936450        4.8305586726
  C         9.4022333461        4.8848396861        4.8397424815
  C         8.2971504372        5.7924587440        4.2373547698
  C        10.8202907088        5.2901793709        4.8313085713
  C        11.4095815146        6.1600666894        3.8606880351
  C        12.7775004261        6.4448624487        3.8412567502
  C        13.6602938651        5.9093441128        4.8345310477
  C        13.0779553994        5.0629748483        5.8348903020
  C        11.7179019324        4.7594577350        5.8113388191
  C         8.5156917375        7.2799805170        4.6163239315
  C         6.8931701536        5.4108393821        4.7604529979
  C         8.2665567636        5.5995395226        2.6934311146
  C        15.5607261675        7.0786444695        3.8090681396
  C        15.8951920126        5.5938920498        5.8195009464
  H        10.7982514648        6.5788592109        3.0526428210
  H        13.1746429106        7.0801450825        3.0393554105
  H        13.6958975017        4.6475753884        6.6409928200
  H        11.2995350758        4.0979409238        6.5822259210
  H         8.4901354352        7.4011613796        5.7193690109
  H         9.4722065340        7.6961053036        4.2526607761
  H         7.6923245409        7.8909240948        4.1950580446
  H         6.6237823091        4.3735217475        4.4854355063
  H         6.1547348887        6.1040931092        4.3064794907
  H         6.8376762594        5.5025819079        5.8644342274
  H         8.1048619724        4.5316770305        2.4412618780
  H         9.1953978639        5.9243518600        2.1853573211
  H         7.4174461645        6.1819223762        2.2775279032
  H        15.4530962531        6.6456958428        2.7919685894
  H        16.6406693505        7.2040651384        3.9949639779
  H        15.0765622139        8.0787026310        3.8171067085
  H        16.9325716667        5.9043878790        5.6059670070
  H        15.8572194810        4.4850077134        5.7891752613
  H        15.6406722961        5.9108548544        6.8541425466
  S        17.8952294727        4.4068379818        2.4748141522
  N        11.8741767293        1.6145606303        1.7785373805
  C        17.4770851696        2.9146121455        1.8117662695
  C        18.5827801468        2.0082625168        1.2086071296
  C        16.0587705928        2.5104183178        1.7991026514
  C        15.4717428766        1.6420781014        0.8256689222
  C        14.1035223266        1.3596730269        0.8009296247
  C        13.2178152047        1.8960283262        1.7905782632
  C        13.7977440402        2.7397892860        2.7949436017
  C        15.1584559651        3.0412796725        2.7765962453
  C        18.3648503804        0.5205408110        1.5874293491
  C        19.9867117103        2.3905220773        1.7312286358
  C        18.6134442761        2.2016959115       -0.3352283704
  C        11.3196087694        0.7220908407        0.7636537070
  C        10.9830660168        2.2057825493        2.7745585651
  H        16.0850112257        1.2233687403        0.0192809886
  H        13.7078410205        0.7261546370       -0.0030237755
  H        13.1778763748        3.1559214041        3.5991380573
  H        15.5749989565        3.7017391463        3.5494416262
  H        18.3908672566        0.3992052783        2.6904644149
  H        17.4081130793        0.1044356235        1.2241871663
  H        19.1881702386       -0.0902234828        1.1657465885
  H        20.2554642769        3.4280039304        1.4560952262
  H        20.7253555810        1.6977299920        1.2768012812
  H        20.0428775677        2.2987406863        2.8351528996
  H        18.7750288722        3.2696769468       -0.5870150580
  H        17.6849326917        1.8770533494       -0.8439130270
  H        19.4627953519        1.6197449746       -0.7512730425
  H        11.4313311098        1.1460793745       -0.2565154697
  H        10.2388565511        0.6004066739        0.9469816975
  H        11.8023968135       -0.2785916655        0.7821794057
  H         9.9450319796        1.8995156871        2.5582361699
  H        11.0228549776        3.3147828910        2.7558871588
  H        11.2379076617        1.8780705811        3.8060295685
  S        22.4239564549        8.3112181241        5.4973150698
  N        28.4430800547        5.5060153899        4.8307572627
  C        22.8423024715        6.8166302652        4.8397078875
  C        21.7371973568        5.9091028224        4.2373332119
  C        24.2602530621        6.4112891555        4.8313397677
  C        24.8497619165        5.5413437925        3.8608823470
  C        26.2173656268        5.2563125836        3.8413168492
  C        27.1003938613        5.7917362407        4.8346598728
  C        26.5177773247        6.6383201680        5.8351852173
  C        25.1581873477        6.9417007869        5.8112219170
  C        21.9556719947        4.4215714809        4.6163317066
  C        20.3332364162        6.2907963308        4.7604198107
  C        21.7066009443        6.1019884624        2.6933959085
  C        29.0006670328        4.6225690011        3.8090555893
  C        29.3352017964        6.1073078127        5.8196445248
  H        24.2382556627        5.1224998938        3.0526883814
  H        26.6145768358        4.6209629884        3.0395923279
  H        27.1358337417        7.0535056350        6.6411610944
  H        24.7395542791        7.6034820228        6.5822589968
  H        21.9300404256        4.3004356592        5.7193835013
  H        22.9122070855        4.0054261403        4.2527443930
  H        21.1323042654        3.8106623346        4.1950045151
  H        20.0638922463        7.3281290338        4.4853848477
  H        19.5947817891        5.5975566287        4.3064705065
  H        20.2777612841        6.1990744604        5.8644159683
  H        21.5450227441        7.1698670707        2.4412059834
  H        22.6353953968        5.7770462073        2.1853170469
  H        20.8574012803        5.5196866164        2.2775260651
  H        28.8932417445        5.0557147696        2.7921020946
  H        30.0806591472        4.4969912596        3.9950380909
  H        28.5165495272        3.6225973888        3.8169120786
  H        30.3725982482        5.7965582606        5.6062577185
  H        29.2974945628        7.2161305304        5.7890349416
  H        29.0806229998        5.7906000508        6.8542734253
  S         4.4551844996       -0.5063006369        2.4747778786
  N        -1.5658412012        2.2859081845        1.7785516689
  C         4.0370614829        0.9859420563        1.8117216894
  C         5.1427517119        1.8922167306        1.2085961388
  C         2.6187852168        1.3900314293        1.7991288060
  C         2.0316975394        2.2582594909        0.8258575238
  C         0.6634776113        2.5407288351        0.8009463601
  C        -0.2222009510        2.0044441677        1.7905430280
  C         0.3577419251        1.1606548841        2.7950152283
  C         1.7184195076        0.8593498276        2.7764304387
  C         4.9248615654        3.3799278588        1.5874590363
  C         6.5466605847        1.5099108498        1.7312046444
  C         5.1734161348        1.6988123853       -0.3352418425
  C        -2.1203155235        3.1784362287        0.7635857427
  C        -2.4569236859        1.6947873985        2.7746616433
  H         2.6449932458        2.6771338217        0.0194953370
  H         0.2679220982        3.1741647305       -0.0028796272
  H        -0.2620069174        0.7446082754        3.5989745952
  H         2.1350231334        0.1988895639        3.5494280366
  H         4.9509943471        3.5012557463        2.6904731940
  H         3.9681076000        3.7960206453        1.2243190917
  H         5.7481238399        3.9906905344        1.1657069342
  H         6.8154472815        0.4724563468        1.4560619031
  H         7.2853408441        2.2026689036        1.2768445101
  H         6.6028535851        1.6016621387        2.8351198783
  H         5.3348805437        0.6308442146       -0.5870895476
  H         4.2449718376        2.0235863232       -0.8439142287
  H         6.0228196540        2.2806730578       -0.7512548454
  H        -2.0086008747        2.7544965232       -0.2565013924
  H        -3.2011049490        3.3000755673        0.9468439449
  H        -1.6377104828        4.1790940713        0.7822040941
  H        -3.4949500668        2.0011004391        2.5583809894
  H        -2.4172772224        0.5858551561        2.7559969330
  H        -2.2020848683        2.0225467805        3.8060417209
  S        35.8638687807        3.3904555059        5.4972812818
  N        41.8832409306        6.1950755729        4.8305482946
  C        36.2822910560        4.8849145230        4.8396605018
  C        35.1771862341        5.7924779187        4.2373470030
  C        37.7003068648        5.2901646997        4.8312736014
  C        38.2895136249        6.1598436544        3.8609094522
  C        39.6576934171        6.4448191439        3.8413113915
  C        40.5402424392        5.9093254546        4.8345140251
  C        39.9581285446        5.0630422538        5.8349027812
  C        38.5977605210        4.7595788095        5.8111300990
  C        35.3957187140        7.2800014685        4.6163388440
  C        33.7732341310        5.4108379777        4.7604517286
  C        35.1465771515        5.5995313126        2.6934188206
  C        42.4406756940        7.0786768822        3.8089893196
  C        42.7751674640        5.5938413638        5.8195640985
  H        37.6783438786        6.5787223712        3.0528775504
  H        40.0545128656        7.0799045427        3.0396370057
  H        40.5757373957        4.6477468513        6.6407147778
  H        38.1795902889        4.0981298205        6.5820470300
  H        35.3701413043        7.4011775402        5.7193306435
  H        36.3521807157        7.6960847087        4.2526750570
  H        34.5723820286        7.8909067680        4.1950910208
  H        33.5037615677        4.3735819576        4.4854599667
  H        33.0347687629        6.1040055470        4.3065503363
  H        33.7176535669        5.5025719281        5.8643847842
  H        34.9848729662        4.5317189388        2.4412449860
  H        36.0753703287        5.9243242385        2.1853721241
  H        34.2975214076        6.1818861451        2.2775369460
  H        42.3331567877        6.6457375443        2.7920011945
  H        43.5205967712        7.2040908943        3.9948959592
  H        41.9566525121        8.0786705632        3.8170977508
  H        43.8125148452        5.9043059164        5.6060175661
  H        42.7372743299        4.4850620332        5.7891818279
  H        42.5207407784        5.9108522426        6.8541005669
  S        44.7751797206        4.4066604569        2.4747247749
  N        38.7540785757        1.6145322106        1.7785493934
  C        44.3570229449        2.9145598141        1.8116562012
  C        45.4627639046        2.0082464848        1.2085950724
  C        42.9387421210        2.5104268495        1.7990491395
  C        42.3518886872        1.6422986886        0.8258560202
  C        40.9832959663        1.3597819407        0.8011094935
  C        40.0979684676        1.8960484829        1.7905751262
  C        40.6774955300        2.7396227353        2.7948749692
  C        42.0387587752        3.0412177752        2.7764364287
  C        45.2448312341        0.5205235448        1.5874526103
  C        46.8666641110        2.3905202691        1.7312249689
  C        45.4934439224        2.2017056810       -0.3352530706
  C        38.1996867854        0.7220660427        0.7635913691
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  H        31.1249947047        2.0235718861        5.2160909533
  H        32.9027901533        2.2806603112        5.3087398907
  H        24.8714414047        2.7544494921        5.8034816378
  H        23.6789306705        3.3000079373        7.0069051815
  H        25.2423611426        4.1791040614        6.8422344419
  H        23.3850936313        2.0011421305        8.6183023072
  H        24.4627707041        0.5858056474        8.8159804672
  H        24.6779590055        2.0225691173        9.8660526079
  S         8.9838124449       11.1913165073       11.5573464871
  N        15.0031498094       13.9960927654       10.8905539508
  C         9.4022298277       12.6858358534       10.8997545703
  C         8.2971454988       13.5934595891       10.2973568719
  C        10.8202665451       13.0911756971       10.8913133074
  C        11.4096085794       13.9610713386        9.9206955710
  C        12.7774712974       14.2458847979        9.9012167628
  C        13.6603206057       13.7103473461       10.8945341671
  C        13.0779115061       12.8639470403       11.8949125613
  C        11.7179562329       12.5604761883       11.8713309187
  C         8.5156919211       15.0809887275       10.6763234294
  C         6.8931636097       13.2118390415       10.8204545527
  C         8.2665562536       13.4005405390        8.7534259261
  C        15.5607186080       14.8796460591        9.8690646224
  C        15.8951864897       13.3948854626       11.8795082243
  H        10.7982443357       14.3798712781        9.1126195531
  H        13.1746519371       14.8811553743        9.0993426108
  H        13.6959063479       12.4485621285       12.7010100346
  H        11.2995248218       11.8989224800       12.6422448960
  H         8.4901359569       15.2021545881       11.7793699156
  H         9.4722116525       15.4971049602       10.3126599711
  H         7.6923173912       15.6919250097       10.2550532777
  H         6.6237857794       12.1745172806       10.5454356738
  H         6.1547390988       13.9050984442       10.3664746274
  H         6.8376817987       13.3035816403       11.9244364299
  H         8.1048613030       12.3326756674        8.5012660734
  H         9.1954009453       13.7253522361        8.2453571376
  H         7.4174395831       13.9829259599        8.3375261772
  H        15.4530970383       14.4466998843        8.8519682435
  H        16.6406778996       15.0050673065       10.0549639325
  H        15.0765638929       15.8797008108        9.8771042280
  H        16.9325825682       13.7053887797       11.6659657632
  H        15.8572199708       12.2860089614       11.8491780321
  H        15.6406734051       13.7118539623       12.9141424364
  S        17.8952276048       12.2078290874        8.5348124457
  N        11.8741738000        9.4155566368        7.8385328302
  C        17.4770851434       10.7156158469        7.8717647938
  C        18.5827775504        9.8092628522        7.2686063191
  C        16.0587593565       10.3114080207        7.8590907802
  C        15.4717598249        9.4430846035        6.8856691314
  C        14.1035083765        9.1606761815        6.8609361805
  C        13.2178227862        9.6970368530        7.8505871766
  C        13.7977292039       10.5407695439        8.8549194507
  C        15.1584758474       10.8422938822        8.8366097436
  C        18.3648491652        8.3215444434        7.6474288089
  C        19.9867102518       10.1915225805        7.7912273974
  C        18.6134437371       10.0026969502        5.7247733721
  C        11.3196057253        8.5230938490        6.8236601855
  C        10.9830611857       10.0067807867        8.8345579189
  H        16.0850085315        9.0243750597        6.0792922438
  H        13.7078459512        8.5271629371        6.0569847654
  H        13.1778774795       10.9569211898        9.6591392471
  H        15.5749926304       11.5027276778        9.6094291245
  H        18.3908672777        8.2002019631        8.7504638099
  H        17.4081151490        7.9054353302        7.2841867318
  H        19.1881672033        7.7107770743        7.2257473188
  H        20.2554644128       11.2290027855        7.5160938934
  H        20.7253570519        9.4987313888        7.3368024514
  H        20.0428786686       10.0997404798        8.8951526298
  H        18.7750286120       11.0706769751        5.4729828618
  H        17.6849329899        9.6780540123        5.2160863446
  H        19.4627915976        9.4207466792        5.3087274401
  H        11.4313313047        8.9470799439        5.8034839376
  H        10.2388592432        8.4014053304        7.0069785697
  H        11.8023950500        7.5224067729        6.8421800787
  H         9.9450347572        9.7005182363        8.6182383020
  H        11.0228546824       11.1157821578        8.8158877002
  H        11.2379042648        9.6790692439        9.8660296609
  S        22.4239561966       16.1122195866       11.5573158234
  N        28.4430816716       13.3070167002       10.8907600236
  C        22.8423034629       14.6176261885       10.8997057656
  C        21.7371949066       13.7101029744       10.2973329184
  C        24.2602471217       14.2122976379       10.8913477121
  C        24.8497677171       13.3423420271        9.9208811154
  C        26.2173634878       13.0573087726        9.9013121505
  C        27.1003952465       13.5927312307       10.8946547222
  C        26.5177746496       14.4393328910       11.8952029862
  C        25.1581936789       14.7426907128       11.8712100272
  C        21.9556735571       12.2225706310       10.6763322529
  C        20.3332356355       14.0917969448       10.8204203160
  C        21.7066013102       13.9029898277        8.7533944841
  C        29.0006638618       12.4235670532        9.8690522044
  C        29.3351971018       13.9083086949       11.8796440350
  H        24.2382553763       12.9234976775        9.1126827851
  H        26.6145772872       12.4219631215        9.0995921694
  H        27.1358313525       14.8545019240       12.7011540348
  H        24.7395509649       15.4044892338       12.6422672805
  H        21.9300403405       12.1014367402       11.7793826562
  H        22.9122067765       11.8064268831       10.3127438032
  H        21.1323032796       11.6116630385       10.2550033523
  H        20.0638921207       15.1291288844       10.5453847061
  H        19.5947834833       13.3985565375       10.3664706465
  H        20.2777619580       14.0000744697       11.9244159818
  H        21.5450222044       14.9708670134        8.5012070268
  H        22.6353951462       13.5780462114        8.2453177417
  H        20.8573999736       13.3206864846        8.3375264312
  H        28.8932419802       12.8567142039        8.8521035532
  H        30.0806612450       12.2979919814       10.0550403707
  H        28.5165490983       11.4235991109        9.8769118415
  H        30.3725996186       13.5975576012       11.6662561775
  H        29.2974947085       15.0171301692       11.8490348979
  H        29.0806224557       13.5916018501       12.9142729109
  S         4.4551882311        7.2946892951        8.5347803197
  N        -1.5658339422       10.0869051143        7.8385530066
  C         4.0370623346        8.7869374450        7.8717277555
  C         5.1427508936        9.6932162636        7.2685975160
  C         2.6187860932        9.1910288440        7.8591358761
  C         2.0316914147       10.0592653430        6.8858546911
  C         0.6634853650       10.3417304560        6.8609408461
  C        -0.2222061488        9.8054469014        7.8505387390
  C         0.3577496426        8.9616454906        8.8550228337
  C         1.7184104726        8.6603561911        8.8364262857
  C         4.9248631353       11.1809314412        7.6474582688
  C         6.5466609819        9.3109128132        7.7912035142
  C         5.1734170230        9.4998144860        5.7247583145
  C        -2.1203162563       10.9794370237        6.8235859291
  C        -2.4569257164        9.4957873612        8.8346625663
  H         2.6449940082       10.4781358360        6.0794895986
  H         0.2679177387       10.9751744106        6.0571087967
  H        -0.2620083392        8.5456027888        9.6589825909
  H         2.1350271182        7.9998843872        9.6094303892
  H         4.9509938977       11.3022519303        8.7504738168
  H         3.9681048972       11.5970195165        7.2843192371
  H         5.7481275025       11.7916926632        7.2257049742
  H         6.8154468061        8.2734549869        7.5160623758
  H         7.2853410721       10.0036711316        7.3368423193
  H         6.6028513980        9.4026601647        8.8951193597
  H         5.3348805856        8.4318443455        5.4729115140
  H         4.2449715690        9.8245852503        5.2160853057
  H         6.0228227071       10.0816746573        5.3087431698
  H        -2.0086009826       10.5554979335        5.8034977268
  H        -3.2011059252       11.1010765672        7.0068431641
  H        -1.6377118220       11.9800946040        6.8422030937
  H        -3.4949537095        9.8021001282        8.6183806922
  H        -2.4172757688        8.3868538613        8.8159977288
  H        -2.2020851114        9.8235479744        9.8660431749
  S        35.8638672337       11.1914557753       11.5572825986
  N        41.8832371778       13.9960755097       10.8905454580
  C        36.2822904589       12.6859140482       10.8996623263
  C        35.1771854292       13.5934781513       10.2973470216
  C        37.7003030815       13.0911650408       10.8912717478
  C        38.2895197594       13.9608431054        9.9209109708
  C        39.6576861445       14.2458211485        9.9013049587
  C        40.5402473061       13.7103245038       10.8945161308
  C        39.9581208578       12.8640409106       11.8949019867
  C        38.5977685874       12.5605798888       11.8711303906
  C        35.3957190580       15.0810018760       10.6763383219
  C        33.7732325083       13.2118377369       10.8204514875
  C        35.1465772082       13.4005306257        8.7534180109
  C        42.4406755250       14.8796763821        9.8689897208
  C        42.7751665644       13.3948402593       11.8795649327
  H        37.6783427778       14.3797229752        9.1128757485
  H        40.0545128347       14.8809036066        9.0996358454
  H        40.5757387660       12.4487443690       12.7007174397
  H        38.1795891936       11.8991299810       12.6420477029
  H        35.3701411469       15.2021778358       11.7793303602
  H        36.3521812356       15.4970851023       10.3126747154
  H        34.5723821118       15.6919062140       10.2550896786
  H        33.5037626409       12.1745810152       10.5454595199
  H        33.0347696054       13.9050065689       10.3665493207
  H        33.7176543725       13.3035726878       11.9243858059
  H        34.9848730388       12.3327181975        8.5012454298
  H        36.0753715767       13.7253238965        8.2453719810
  H        34.2975215557       13.9828863636        8.3375367229
  H        42.3331572756       14.4467384775        8.8520005483
  H        43.5205975993       15.0050922309       10.0548939971
  H        41.9566532261       15.8796706892        9.8770975605
  H        43.8125164598       13.7053041236       11.6660185546
  H        42.7372751513       12.2860626691       11.8491829167
  H        42.5207424345       13.7118522723       12.9141002597
  S        44.7751801938       12.2076641162        8.5347248702
  N        38.7540802367        9.4155325545        7.8385492138
  C        44.3570230228       10.7155621225        7.8716586000
  C        45.4627639942        9.8092463195        7.2685951288
  C        42.9387437119       10.3114275090        7.8590506558
  C        42.3518868196        9.4432957746        6.8858525328
  C        40.9832975181        9.1607815075        6.8611077838
  C        40.0979656174        9.6970482567        7.8505753443
  C        40.6775003012       10.5406245946        8.8548750622
  C        42.0387533656       10.8422176044        8.8364378862
  C        45.2448308205        8.3215227743        7.6474519249
  C        46.8666639042       10.1915201338        7.7912244819
  C        45.4934438679       10.0027055443        5.7247467543
  C        38.1996865356        8.5230660318        6.8235916766
  C        37.8631318251       10.0068196660        8.8346086619
  H        42.9649287075        9.0245437351        6.0795685827
  H        40.5880085194        8.5274097293        6.0573198962
  H        40.0580610660       10.9566842871        9.6588266834
  H        42.4549278175       11.5025103120        9.6092168746
  H        45.2708704528        8.2001817801        8.7504063830
  H        44.2881783388        7.9054732620        7.2842071512
  H        46.0680970770        7.7107911747        7.2258111816
  H        47.1355363070       11.2289118634        7.5161345855
  H        47.6053498637        9.4988514831        7.3368983457
  H        46.9229539190       10.0997478711        8.8950730522
  H        45.6550242877       11.0706179386        5.4729538275
  H        44.5650159705        9.6780813020        5.2161005194
  H        46.3427228149        9.4208141751        5.3087385113
  H        38.3113187777        8.9470619774        5.8035246519
  H        37.1189884895        8.4014066360        7.0069406778
  H        38.6823546620        7.5224342244        6.8421720753
  H        36.8251641106        9.7005607544        8.6182735143
  H        37.9028514528       11.1157296684        8.8158691631
  H        38.1179005194        9.6790775051        9.8659900515
  S        49.3040082480       16.1120777304       11.5572397817
  N        55.3232683123       13.3069641328       10.8907865819
  C        49.7223771212       14.6176600293       10.8996404967
  C        48.6172113072       13.7100899127       10.2973147816
  C        51.1404039407       14.2122733786       10.8913099741
  C        51.7294485292       13.3424015330        9.9208007223
  C        53.0977221926       13.0574423143        9.9015768773
  C        53.9801602722       13.5927819515       10.8946616896
  C        53.3982255095       14.4390824304       11.8950299616
  C        52.0376738595       14.7428628722       11.8712873719
  C        48.8357004993       12.2225596724       10.6763481141
  C        47.2132765963       14.0917910066       10.8204281780
  C        48.5866047421       13.9029933926        8.7533707506
  C        55.8806954898       12.4235777006        9.8690751026
  C        56.2152003826       13.9082786935       11.8796088109
  H        51.1183665090       12.9236360445        9.1129037623
  H        53.4945101027       12.4220988108        9.0997881716
  H        54.0157676558       14.8543279522       12.7009809099
  H        51.6196732722       15.4043003151       12.6420722770
  H        48.8100519234       12.1014067531       11.7793294709
  H        49.7921735319       11.8064581388       10.3127582234
  H        48.0123965837       11.6116563233       10.2550626526
  H        46.9438399206       15.1290389623       10.5454213572
  H        46.4747832666       13.3986389742       10.3665620071
  H        47.1577169820       14.0000841557       11.9243456148
  H        48.4250378509       14.9708127737        8.5011803009
  H        49.5153385747       13.5780689643        8.2453238024
  H        47.7374771260       13.3207431406        8.3375298575
  H        55.7732336101       12.8567516505        8.8521152755
  H        56.9605554288       12.2980400536       10.0550777293
  H        55.3965189612       11.4235909502        9.8769252868
  H        57.2524710626       13.5975311936       11.6662391934
  H        56.1774611944       15.0171401650       11.8490006623
  H        55.9605696941       13.5915915584       12.9142748330
  S        31.3351860950        7.2947321254        8.5347661877
  N        25.3140714900       10.0869260347        7.8385690846
  C        30.9170420744        8.7868683106        7.8717487798
  C        32.0227791196        9.6932276881        7.2685915014
  C        29.4987081808        9.1910587176        7.8591416181
  C        28.9119033469       10.0593520662        6.8856710935
  C        27.5433032581       10.3416718437        6.8610713011
  C        26.6579047440        9.8054184482        7.8505391043
  C        27.2374956167        8.9617474668        8.8549339048
  C        28.5987256874        8.6601678773        8.8365884959
  C        31.8048788795       11.1809565442        7.6474667415
  C        33.4266887137        9.3109161217        7.7912084983
  C        32.0534335183        9.4998193257        5.7247331289
  C        24.7596315412       10.9794096242        6.8236239235
  C        24.4230381862        9.4958109862        8.8346084452
  H        29.5249432569       10.4781252111        6.0795390513
  H        27.1478835426       10.9751822334        6.0571138734
  H        26.6179498574        8.5456283784        9.6589889118
  H        29.0149526883        7.9999254588        9.6093885384
  H        31.8310146473       11.3022703853        8.7504511464
  H        30.8481388849       11.5970219519        7.2843253502
  H        32.6281163607       11.7917037180        7.2257333413
  H        33.6954786217        8.2734917684        7.5160771032
  H        34.1653594448       10.0036430469        7.3368600986
  H        33.4828967090        9.4026604404        8.8950802128
  H        32.2148912080        8.4318758367        5.4729094499
  H        31.1249932664        9.8245722884        5.2160907956
  H        32.9027952100       10.0816627597        5.3087377729
  H        24.8714401776       10.5554529621        5.8034805330
  H        23.6789270181       11.1010111506        7.0069025269
  H        25.2423598880       11.9801047976        6.8422323228
  H        23.3850874448        9.8021406073        8.6183045104
  H        24.4627705032        8.3868048653        8.8159821509
  H        24.6779587410        9.8235684877        9.8660543202
    1088
 i =       40, E =     -3369.1971876053
  S         8.9835744126        3.3921571407        5.4987668825
  N        15.0040538648        6.1945338592        4.8317317687
  C         9.4023119213        4.8865903727        4.8407892971
  C         8.2980631775        5.7939354848        4.2369251425
  C        10.8210450033        5.2909750170        4.8332798131
  C        11.4104075103        6.1597291540        3.8621321889
  C        12.7789089955        6.4444040519        3.8413678432
  C        13.6608801238        5.9087006387        4.8353532582
  C        13.0787588178        5.0618704466        5.8373247596
  C        11.7181605327        4.7601970755        5.8127501328
  C         8.5169025524        7.2813827581        4.6158637413
  C         6.8944729639        5.4121839972        4.7602092905
  C         8.2670077542        5.5998430075        2.6931547864
  C        15.5613615712        7.0823026585        3.8133728747
  C        15.8960331252        5.5895084990        5.8184207997
  H        10.7988067465        6.5778723824        3.0530450862
  H        13.1774088587        7.0768007718        3.0380948208
  H        13.6974264230        4.6475691092        6.6428227306
  H        11.2997452694        4.0976711716        6.5848097410
  H         8.4858064231        7.4019638955        5.7188465378
  H         9.4761399926        7.6959758583        4.2575925285
  H         7.6969263185        7.8938292828        4.1903573296
  H         6.6250212005        4.3751180466        4.4850202576
  H         6.1559956607        6.1056187148        4.3070513660
  H         6.8390572902        5.5024777860        5.8641550596
  H         8.1044609466        4.5317008385        2.4427833891
  H         9.1958095939        5.9235718075        2.1843411106
  H         7.4181332134        6.1821127909        2.2765939614
  H        15.4548759648        6.6525513894        2.7947460005
  H        16.6411086309        7.2085951143        4.0008810417
  H        15.0752541837        8.0814561749        3.8238594580
  H        16.9343854012        5.8953741547        5.6025053030
  H        15.8527593678        4.4808630321        5.7875013231
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  H        40.0573077009       14.8776595793        9.0982417059
  H        40.5773040269       12.4486931113       12.7026340156
  H        38.1798904051       11.8989764938       12.6445012610
  H        35.3658061568       15.2029783417       11.7788491796
  H        36.3561672295       15.4969710611       10.3175871450
  H        34.5769647818       15.6948223356       10.2503826094
  H        33.5049948620       12.1761468805       10.5450339123
  H        33.0360345196       13.9065410730       10.3671112199
  H        33.7190363508       13.3034704905       11.9241343493
  H        34.9844629256       12.3327099459        8.5027659775
  H        36.0758374210       13.7245604336        8.2443327249
  H        34.2981804613       13.9830921447        8.3365922592
  H        42.3349301444       14.4535604802        8.8547042777
  H        43.5210192081       15.0096227599       10.0608066528
  H        41.9553154314       15.8824936401        9.8838553921
  H        43.8143189798       13.6962825578       11.6625584551
  H        42.7328074846       12.2818529481       11.8474967399
  H        42.5250514739       13.7075089543       12.9140639975
  S        44.7754344125       12.2053974494        8.5373583483
  N        38.7530836308        9.4159592172        7.8378178490
  C        44.3568987863       10.7136785290        7.8729174572
  C        45.4618630802        9.8076840256        7.2683074341
  C        42.9377537059       10.3107550653        7.8607857109
  C        42.3515921691        9.4437449398        6.8865131416
  C        40.9818541079        9.1610782683        6.8604028833
  C        40.0974426849        9.6974013299        7.8503230549
  C        40.6758807022       10.5411902149        8.8563361585
  C        42.0383954298       10.8416627543        8.8372587292
  C        45.2436153852        8.3200693322        7.6471234954
  C        46.8653401329       10.1902116447        7.7911085230
  C        45.4930155976       10.0024446755        5.7246872754
  C        38.1993405531        8.5191402528        6.8260314701
  C        37.8620127638       10.0107694282        8.8316555349
  H        42.9646439845        9.0264589861        6.0791803603
  H        40.5857926946        8.5306562685        6.0549936499
  H        40.0558356255       10.9562438130        9.6596846869
  H        42.4537286569       11.5034030623        9.6108148048
  H        45.2753111451        8.1992254276        8.7500873759
  H        44.2841137956        7.9055699590        7.2893109375
  H        46.0634838410        7.7077957879        7.2211421523
  H        47.1341854119       11.2274022863        7.5158066636
  H        47.6040946798        9.4974155230        7.3374491132
  H        46.9217012141       10.0998467827        8.8949443823
  H        45.6553952139       11.0706905988        5.4747419776
  H        44.5646155473        9.6788402160        5.2151212373
  H        46.3421656126        9.4207052154        5.3079941176
  H        38.3105765369        8.9393524148        5.8041998414
  H        37.1186138815        8.3970561980        7.0103461069
  H        38.6835914112        7.5191945273        6.8478320601
  H        36.8230212158        9.7097143223        8.6122774285
  H        37.9074627476       11.1194472117        8.8132160041
  H        38.1128291538        9.6820377892        9.8638330467
  S        49.3037609267       16.1103385433       11.5586770672
  N        55.3242805985       13.3075716127       10.8918744684
  C        49.7224136442       14.6158633522       10.9006498237
  C        48.6181090945       13.7085882774       10.2968453429
  C        51.1412306082       14.2114705578       10.8932998845
  C        51.7300248528       13.3428067823        9.9222813818
  C        53.0994147362       13.0578300046        9.9016112232
  C        53.9805980969       13.5935802069       10.8955539208
  C        53.3993494353       14.4400841755       11.8974307088
  C        52.0376166792       14.7421980366       11.8726910635
  C        48.8369184208       12.2211928704       10.6758741246
  C        47.2145957394       14.0904572834       10.8201813635
  C        48.5870492750       13.9027056460        8.7531267390
  C        55.8812780242       12.4199352589        9.8733937653
  C        56.2159969967       13.9127310282       11.8785568076
  H        51.1189423219       12.9245859239        9.1133686167
  H        53.4972511401       12.4255083285        9.0985916907
  H        54.0172768548       14.8543096780       12.7028526809
  H        51.6199078301       15.4045247465       12.6446584211
  H        48.8057264913       12.1006213866       11.7788635286
  H        49.7961932133       11.8065827518       10.3176826193
  H        48.0170016482       11.6087238895       10.2503612575
  H        46.9450921162       15.1274919986       10.5449956712
  H        46.4760377074       13.3971190132       10.3671149161
  H        47.1591046949       14.0001888305       11.9241032184
  H        48.4246023444       14.9708207515        8.5026971240
  H        49.5158284457       13.5788567671        8.2442647367
  H        47.7381420162       13.3205145882        8.3365660538
  H        55.7750664214       12.8498723423        8.8548382464
  H        56.9610329762       12.2934811391       10.0610560206
  H        55.3951550897       11.4208603544        9.8837367745
  H        57.2543354434       13.6065231773       11.6627769665
  H        56.1730574022       15.0213460567       11.8473244905
  H        55.9648420154       13.5959927747       12.9141481995
  S        31.3354590022        7.2969978043        8.5373707712
  N        25.3130167185       10.0865738725        7.8378128252
  C        30.9168864271        8.7887347369        7.8730148738
  C        32.0218446803        9.6947468560        7.2683413408
  C        29.4977938681        9.1917765907        7.8607700251
  C        28.9112141993       10.0586814661        6.8867178958
  C        27.5421940165       10.3414903226        6.8600634251
  C        26.6573080149        9.8049449734        7.8504626349
  C        27.2362871418        8.9610359732        8.8564406359
  C        28.5978952689        8.6609294997        8.8372555902
  C        31.8036293926       11.1823981229        7.6471502008
  C        33.4253573898        9.3122236018        7.7910680807
  C        32.0529864036        9.5000811008        5.7246737076
  C        24.7593818378       10.9833404942        6.8260773363
  C        24.4220022150        9.4917783100        8.8317295478
  H        29.5247816176       10.4762867756        6.0789778047
  H        27.1456635273       10.9717732271        6.0548562462
  H        26.6157133347        8.5460165809        9.6598563436
  H        29.0138435406        7.9988715447        9.6110949211
  H        31.8354423499       11.3032150626        8.7501103983
  H        30.8440961965       11.5968899404        7.2894667419
  H        32.6234641344       11.7947057518        7.2210755634
  H        33.6941005678        8.2750074860        7.5157542945
  H        34.1641113312       10.0050494833        7.3374081340
  H        33.4816478253        9.4025515535        8.8949300715
  H        32.2152847045        8.4318233199        5.4747043920
  H        31.1246299965        9.8237619908        5.2151312796
  H        32.9022009176       10.0817748899        5.3079958552
  H        24.8707140571       10.5631639044        5.8042395602
  H        23.6785081700       11.1053434697        7.0103336671
  H        25.2435588205       11.9832983938        6.8479078797
  H        23.3828978624        9.7929567102        8.6122962694
  H        24.4674000750        8.3831168247        8.8133171636
  H        24.6728334054        9.8205274167        9.8638685533
    1088
 i =       41, E =     -3369.1974524541
  S         8.9836743487        3.3934278004        5.4996606518
  N        15.0046367015        6.1940091962        4.8322001669
  C         9.4023046467        4.8877811474        4.8415808449
  C         8.2986890291        5.7949961609        4.2366154748
  C        10.8209638629        5.2913848126        4.8342384880
  C        11.4109860794        6.1597096140        3.8622292046
  C        12.7796225132        6.4438642058        3.8418627900
  C        13.6613181168        5.9080343061        4.8363289994
  C        13.0790806949        5.0616983327        5.8384419083
  C        11.7184145075        4.7601789459        5.8144857782
  C         8.5178452408        7.2822946117        4.6155535171
  C         6.8954334635        5.4132328328        4.7598784409
  C         8.2674385329        5.5999928299        2.6930127186
  C        15.5619674798        7.0848195214        3.8161813110
  C        15.8965675283        5.5865021277        5.8175738235
  H        10.7994898486        6.5771617776        3.0535817567
  H        13.1788883679        7.0748385125        3.0370635116
  H        13.6987891562        4.6471605955        6.6446122119
  H        11.3001669526        4.0979024221        6.5860737857
  H         8.4828644270        7.4027251954        5.7183849338
  H         9.4788403151        7.6959482519        4.2609353074
  H         7.7000668718        7.8956338452        4.1871596255
  H         6.6257598825        4.3762953105        4.4850207221
  H         6.1568015215        6.1066864708        4.3075274277
  H         6.8399410245        5.5022581795        5.8637149711
  H         8.1042891018        4.5317002974        2.4438634836
  H         9.1961339316        5.9231044834        2.1837023421
  H         7.4187450369        6.1823502636        2.2761965198
  H        15.4559648375        6.6569774954        2.7965840585
  H        16.6415663262        7.2118544418        4.0051413107
  H        15.0743145448        8.0833921864        3.8286261985
  H        16.9355477600        5.8892545888        5.6003417850
  H        15.8496874327        4.4779963203        5.7865146635
  H        15.6482381861        5.9034263890        6.8539464877
  S        17.8953921294        4.4028866211        2.4790983177
  N        11.8726119720        1.6153436183        1.7770967675
  C        17.4768238948        2.9115596356        1.8140249169
  C        18.5811762462        2.0056733321        1.2081913045
  C        16.0578432299        2.5093572877        1.8014844377
  C        15.4706463589        1.6427347125        0.8261716831
  C        14.1019112739        1.3604235514        0.7999422504
  C        13.2166981891        1.8967986963        1.7905083792
  C        13.7958951592        2.7404777208        2.7969533796
  C        15.1570544655        3.0406271002        2.7786678284
  C        18.3626643929        0.5181162784        1.5869122958
  C        19.9844073491        2.3881618052        1.7308455373
  C        18.6125805146        2.2012879042       -0.3353331281
  C        11.3188480263        0.7154479652        0.7675901599
  C        10.9811843250        2.2124334728        2.7694680160
  H        16.0843860142        1.2264378575        0.0187876161
  H        13.7045146984        0.7312925309       -0.0071092226
  H        13.1738122644        3.1555756846        3.6010496004
  H        15.5728254823        3.7028217039        3.5518015392
  H        18.3982957067        0.3973796470        2.6897062025
  H        17.4013883190        0.1045825632        1.2328098969
  H        19.1803308164       -0.0950427034        1.1579156856
  H        20.2532729239        3.4252978137        1.4558594996
  H        20.7232827611        1.6953170081        1.2778415603
  H        20.0408197827        2.2990609646        2.8346059610
  H        18.7755203520        3.2697404710       -0.5839640812
  H        17.6843622082        1.8783188130       -0.8454384438
  H        19.4616288702        1.6195021161       -0.7522475476
  H        11.4302308914        1.1333187111       -0.2553510520
  H        10.2381242553        0.5929184963        0.9529006238
  H        11.8044927590       -0.2840016816        0.7918557240
  H         9.9415407874        1.9149038827        2.5483587363
  H        11.0306105746        3.3210077205        2.7516057347
  H        11.2290043452        1.8831600948        3.8022988861
  S        22.4238187748        8.3081426389        5.4995909517
  N        28.4445112466        5.5072477158        4.8322948855
  C        22.8423460834        6.8137647461        4.8415430542
  C        21.7387365134        5.9065680290        4.2365789225
  C        24.2610605053        6.4100399354        4.8342796353
  C        24.8510230793        5.5416497566        3.8623350136
  C        26.2196072459        5.2574133327        3.8420371074
  C        27.1014466629        5.7931832641        4.8364937972
  C        26.5190576287        6.6394389686        5.8385577220
  C        25.1584407195        6.9411214005        5.8145305133
  C        21.9578511550        4.4192796483        4.6155636858
  C        20.3355216778        6.2884109030        4.7598415054
  C        21.7074979496        6.1015276432        2.6929805977
  C        29.0020249003        4.6164404709        3.8162251549
  C        29.3366648180        6.1147302198        5.8176510539
  H        24.2395054499        5.1241332582        3.0537282471
  H        26.6188303464        4.6262837590        3.0372628180
  H        27.1387280000        7.0539519132        6.6449001082
  H        24.7401719006        7.6034512929        6.5861214366
  H        21.9227915927        4.2989013754        5.7183954446
  H        22.9188651458        4.0056118085        4.2610501359
  H        21.1400970594        3.8059405913        4.1871165092
  H        20.0659170846        7.3253740071        4.4849712193
  H        19.5968508364        5.5949952249        4.3075022342
  H        20.2800415154        6.1994056393        5.8636783448
  H        21.5444128469        7.1698339929        2.4438062257
  H        22.6361427767        5.7783486499        2.1836497901
  H        20.8587466648        5.5192391162        2.2761878697
  H        28.8961976243        5.0443763966        2.7966318510
  H        30.0814700676        4.4891667354        4.0052799615
  H        28.5141986063        3.6179247797        3.8285236442
  H        30.3755086948        5.8117145409        5.6006678238
  H        29.2900588058        7.2232446029        5.7863830785
  H        29.0881111846        5.7980778745        6.8540697809
  S         4.4553694163       -0.5024182109        2.4790541976
  N        -1.5672874635        2.2851461487        1.7771656062
  C         4.0368905628        0.9889102743        1.8139996544
  C         5.1411902234        1.8948185358        1.2081617175
  C         2.6178284272        1.3910870146        1.8015308869
  C         2.0306106661        2.2576371776        0.8262538394
  C         0.6618746639        2.5398557160        0.8000140472
  C        -0.2234751262        2.0036185343        1.7905719253
  C         0.3559235308        1.1600201706        2.7969000619
  C         1.7170812567        0.8598524212        2.7786183652
  C         4.9226462793        3.3823559488        1.5869527423
  C         6.5443758640        1.5122511600        1.7308335436
  C         5.1725453302        1.6992158408       -0.3353589956
  C        -2.1211501001        3.1850573366        0.7675966674
  C        -2.4588528134        1.6881077261        2.7695766156
  H         2.6443781065        2.6740242788        0.0189982237
  H         0.2645478485        3.1689355865       -0.0070759910
  H        -0.2661274112        0.7448162183        3.6010141538
  H         2.1328611743        0.1977013935        3.5517901766
  H         4.9584081847        3.5030482485        2.6897565368
  H         3.9613064407        3.7958422040        1.2329614376
  H         5.7402594006        3.9955267684        1.1578801113
  H         6.8132244105        0.4751096620        1.4558123164
  H         7.2832679011        2.2050585164        1.2778562519
  H         6.6007984671        1.6013288323        2.8345895460
  H         5.3354233245        0.6307498615       -0.5840219362
  H         4.2443498054        2.0222726917       -0.8454542039
  H         6.0216486169        2.2809472401       -0.7522289394
  H        -2.0096556058        2.7672032243       -0.2553441848
  H        -3.2018175109        3.3075272092        0.9527944725
  H        -1.6355991796        4.1845747516        0.7919218423
  H        -3.4984297003        1.9856363964        2.5485033112
  H        -2.4094731983        0.5795382745        2.7516768796
  H        -2.2110334287        2.0173802387        3.8024201969
  S        35.8637246798        3.3934985110        5.4996242976
  N        41.8845377023        6.1939720466        4.8321874486
  C        36.2822254002        4.8878127373        4.8415147758
  C        35.1786672193        5.7950530700        4.2365725241
  C        37.7009814940        5.2913774068        4.8342302613
  C        38.2910173427        6.1595896335        3.8623460535
  C        39.6596546459        6.4437136366        3.8419980401
  C        40.5415561469        5.9080429794        4.8363525550
  C        39.9590645185        5.0618083656        5.8383236409
  C        38.5983818162        4.7602782391        5.8143252056
  C        35.3978762190        7.2823211438        4.6155531985
  C        33.7754771150        5.4132248726        4.7598968553
  C        35.1474640786        5.5999881872        2.6929922380
  C        42.4419982640        7.0848403230        3.8161255931
  C        42.7766095625        5.5864741041        5.8176193104
  H        37.6795477046        6.5770425491        3.0537630534
  H        40.0588126352        7.0746936677        3.0372260519
  H        40.5787417207        4.6472659009        6.6444866312
  H        38.1802189098        4.0980348133        6.5859679680
  H        35.3628642406        7.4027313129        5.7183923833
  H        36.3588827189        7.6959485089        4.2609261145
  H        34.5800964144        7.8956338097        4.1871816457
  H        33.5057429650        4.3763092160        4.4850285398
  H        33.0368432042        6.1066245389        4.3075754056
  H        33.7199329524        5.5022514066        5.8637144106
  H        34.9842892191        4.5317028534        2.4438556870
  H        36.0761788828        5.9230995279        2.1836907198
  H        34.2987777583        6.1823393488        2.2761895883
  H        42.3360126610        6.6569802749        2.7965246330
  H        43.5215111925        7.2118821262        4.0050785684
  H        41.9543649991        8.0834384572        3.8286236998
  H        43.8155089074        5.8891767636        5.6003824447
  H        42.7297250566        4.4779716600        5.7865070926
  H        42.5282898288        5.9034545843        6.8539925111
  S        44.7753491766        4.4027932848        2.4790494212
  N        38.7527001999        1.6153523973        1.7771101389
  C        44.3569253929        2.9115186158        1.8139292127
  C        45.4612275475        2.0056047303        1.2081304407
  C        42.9378806885        2.5093768919        1.8014625731
  C        42.3506260034        1.6428620271        0.8262939089
  C        40.9819315990        1.3605877508        0.8000944355
  C        40.0965066878        1.8967793693        1.7905457587
  C        40.6759723108        2.7403600843        2.7968490561
  C        42.0370916011        3.0405223546        2.7785031744
  C        45.2426503766        0.5180865174        1.5869171438
  C        46.8643982890        2.3881791858        1.7308695102
  C        45.4925899708        2.2013072745       -0.3353706562
  C        38.1988814579        0.7154264244        0.7675461899
  C        37.8612067267        2.2124466214        2.7695111982
  H        42.9643504345        1.2265837496        0.0190017790
  H        40.5846214728        0.7314569235       -0.0068596485
  H        40.0538729614        3.1553832790        3.6008906750
  H        42.4527622350        3.7026745507        3.5516763740
  H        45.2783156008        0.3973703405        2.6897311131
  H        44.2813468022        0.1045861263        1.2327895373
  H        46.0603143207       -0.0950543829        1.1579637870
  H        47.1333557418        3.4252820744        1.4558726862
  H        47.6032824329        1.6953945722        1.2779013767
  H        46.9208870363        2.2990604856        2.8346074383
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  N        15.0046078827       13.9950043880       10.8921976199
  C         9.4023049283       12.6887756677       10.9015879403
  C         8.2986943688       13.5959906555       10.2966213816
  C        10.8209729023       13.0923888717       10.8942437279
  C        11.4109799342       13.9607088511        9.9222338952
  C        12.7796120818       14.2448681865        9.9018585441
  C        13.6613217860       13.7090360641       10.8963271983
  C        13.0790700564       12.8626941048       11.8984407965
  C        11.7184169114       12.5611878685       11.8744820587
  C         8.5178413712       15.0832879952       10.6755486578
  C         6.8954369316       13.2142366888       10.8198750101
  C         8.2674363409       13.4009966525        8.7530215443
  C        15.5619786672       14.8858206970        9.8761822120
  C        15.8965782614       13.3875043810       11.8775712404
  H        10.7994934380       14.3781682385        9.1135684770
  H        13.1788979639       14.8758512598        9.0970454388
  H        13.6987951719       12.4481439439       12.7046296490
  H        11.3001622271       11.8988930309       12.6460806917
  H         8.4828655646       15.2037201182       11.7783771629
  H         9.4788334486       15.4969462109       10.3209382664
  H         7.7000682452       15.6966341809       10.2471587830
  H         6.6257651441       12.1772975951       10.5450232284
  H         6.1568034727       13.9076901924       10.3675246259
  H         6.8399465638       13.3032569542       11.9237119128
  H         8.1042891412       12.3327068424        8.5038667583
  H         9.1961268186       13.7241024409        8.2437040273
  H         7.4187473496       13.9833484226        8.3361951310
  H        15.4559642676       14.4579810778        8.8565813735
  H        16.6415627453       15.0128551988       10.0651392613
  H        15.0743134612       15.8843932370        9.8886232461
  H        16.9355445968       13.6902507629       11.6603437137
  H        15.8496868493       12.2789945234       11.8465185620
  H        15.6482375921       13.7044260460       12.9139495248
  S        17.8953913216       12.2038852005        8.5390984919
  N        11.8725952625        9.4163414939        7.8370998499
  C        17.4768259721       10.7125604130        7.8740244328
  C        18.5811786136        9.8066708591        7.2681881456
  C        16.0578490771       10.3103555868        7.8614765364
  C        15.4706389608        9.4437365362        6.8861735123
  C        14.1019122724        9.1614274430        6.8599434137
  C        13.2167011621        9.6978004926        7.8505089796
  C        13.7958845789       10.5414764208        8.8569551728
  C        15.1570563729       10.8416358237        8.8386749536
  C        18.3626633268        8.3191140243        7.6469140912
  C        19.9844088569       10.1891635100        7.7908471608
  C        18.6125787384       10.0022904702        5.7246631755
  C        11.3188497713        8.5164469060        6.8275885669
  C        10.9811892292       10.0134343300        8.8294691725
  H        16.0843928263        9.0274392261        6.0787903954
  H        13.7045178821        8.5322982429        6.0528954764
  H        13.1738180718       10.9565701269        9.6610415736
  H        15.5728215639       11.5038139827        9.6117953961
  H        18.3982954807        8.1983765230        8.7497088520
  H        17.4013844538        7.9055814465        7.2928075494
  H        19.1803302390        7.7059588300        7.2179147102
  H        20.2532739939       11.2262983705        7.5158573894
  H        20.7232826588        9.4963184094        7.3378422522
  H        20.0408213694       10.1000606001        8.8946057780
  H        18.7755201533       11.0707437058        5.4760339654
  H        17.6843585520        9.6793188572        5.2145604854
  H        19.4616281083        9.4205017620        5.3077534557
  H        11.4302309609        8.9343199664        5.8046487349
  H        10.2381213766        8.3939173381        7.0128991911
  H        11.8044911440        7.5169955544        6.8518573572
  H         9.9415359464        9.7159041439        8.6083589316
  H        11.0306095452       11.1220076504        8.8116062547
  H        11.2289998073        9.6841580476        9.8623000255
  S        22.4238188007       16.1091410339       11.5595908587
  N        28.4444995725       13.3082490637       10.8922935842
  C        22.8423434408       14.6147641249       10.9015414331
  C        21.7387378244       13.7075698899       10.2965796164
  C        24.2610666400       14.2110404692       10.8942832463
  C        24.8510194065       13.3426502120        9.9223335040
  C        26.2196065716       13.0584126632        9.9020383253
  C        27.1014520750       13.5941809929       10.8964936057
  C        26.5190475801       14.4404396898       11.8985557549
  C        25.1584414997       14.7421164177       11.8745252383
  C        21.9578495103       12.2202808872       10.6755613137
  C        20.3355230348       14.0894096825       10.8198405482
  C        21.7074964721       13.9025262849        8.7529823305
  C        29.0020274202       12.4174415898        9.8762267208
  C        29.3366686318       13.9157300783       11.8776499477
  H        24.2395097534       12.9251336933        9.1137261856
  H        26.6188322747       12.4272815697        9.0972603386
  H        27.1387328273       14.8549536819       12.7049034665
  H        24.7401702898       15.4044557734       12.6461259383
  H        21.9227916884       12.0999025230       11.7783945675
  H        22.9188644129       11.8066127607       10.3210495076
  H        21.1400975534       11.6069412655       10.2471161151
  H        20.0659168498       15.1263736475       10.5449713559
  H        19.5968522848       13.3959954848       10.3675029540
  H        20.2800423121       14.0004060783       11.9236779574
  H        21.5444122411       14.9708340333        8.5038069687
  H        22.6361414063       13.5793490671        8.2436506999
  H        20.8587468631       13.3202402232        8.3361877612
  H        28.8961979848       12.8453756397        8.8566324762
  H        30.0814673383       12.2901674462       10.0652809986
  H        28.5141975833       11.4189257050        9.8885229773
  H        30.3755050712       13.6127153723       11.6606671525
  H        29.2900581143       15.0242444769       11.8463826430
  H        29.0881093419       13.5990796467       12.9140695119
  S         4.4553718014        7.2985767415        8.5390550941
  N        -1.5672855758       10.0861456806        7.8371652416
  C         4.0368883135        8.7899075329        7.8740041934
  C         5.1411877519        9.6958175639        7.2681641253
  C         2.6178281232        9.1920876047        7.8615330313
  C         2.0306132102       10.0586392631        6.8862526624
  C         0.6618746839       10.3408588923        6.8600096110
  C        -0.2234715225        9.8046186783        7.8505695940
  C         0.3559224173        8.9610183215        8.8569014655
  C         1.7170799769        8.6608533143        8.8386196256
  C         4.9226472229       11.1833541555        7.6469515057
  C         6.5443757048        9.3132516704        7.7908320238
  C         5.1725458531        9.5002169269        5.7246429580
  C        -2.1211503468       10.9860578440        6.8275961351
  C        -2.4588536762        9.4891080997        8.8295768021
  H         2.6443766846       10.4750248959        6.0789949954
  H         0.2645465797       10.9699396564        6.0529186305
  H        -0.2661264366        8.5458100011        9.6610200982
  H         2.1328649529        7.9986988939        9.6117886384
  H         4.9584079266       11.3040455724        8.7497533786
  H         3.9613091238       11.5968411307        7.2929632012
  H         5.7402589028       11.7965280017        7.2178802314
  H         6.8132221356        8.2761104040        7.5158126285
  H         7.2832690259       10.0060612479        7.3378536815
  H         6.6007953587        9.4023270630        8.8945890297
  H         5.3354234409        8.4317528724        5.4759793934
  H         4.2443519197        9.8232714349        5.2145451553
  H         6.0216488655       10.0819472809        5.3077699010
  H        -2.0096555800       10.5682044559        5.8046553893
  H        -3.2018191780       11.1085278039        7.0127941105
  H        -1.6356000264       11.9855757096        6.8519213773
  H        -3.4984314549        9.7866350460        8.6085033717
  H        -2.4094719651        8.3805379832        8.8116783562
  H        -2.2110342979        9.8183810009        9.8624207914
  S        35.8637230253       11.1944997020       11.5596256984
  N        41.8845361641       13.9949711914       10.8921871522
  C        36.2822246081       12.6888124720       10.9015156033
  C        35.1786673686       13.5960523906       10.2965728185
  C        37.7009813329       13.0923776830       10.8942293218
  C        38.2910166638       13.9605880268        9.9223470269
  C        39.6596528906       14.2447123744        9.9019980413
  C        40.5415558129       13.7090430280       10.8963512349
  C        39.9590632576       12.8628071922       11.8983237561
  C        38.5983817585       12.5612790577       11.8743243924
  C        35.3978761497       15.0833202687       10.6755523712
  C        33.7754780244       13.2142255433       10.8198968179
  C        35.1474646371       13.4009881387        8.7529931634
  C        42.4419995182       14.8858414150        9.8761243714
  C        42.7766109868       13.3874741800       11.8776195621
  H        37.6795468673       14.3780429801        9.1137617139
  H        40.0588126332       14.8756943855        9.0972218574
  H        40.5787416757       12.4482636431       12.7044878336
  H        38.1802179922       11.8990357514       12.6459683160
  H        35.3628643854       15.2037317992       11.7783910283
  H        36.3588822970       15.4969484066       10.3209261020
  H        34.5800969970       15.6966332863       10.2471801122
  H        33.5057438267       12.1773100731       10.5450287543
  H        33.0368438918       13.9076247831       10.3675749639
  H        33.7199333838       13.3032518595       11.9237127789
  H        34.9842894901       12.3327031133        8.5038557998
  H        36.0761782102       13.7240983024        8.2436913599
  H        34.2987791733       13.9833387067        8.3361893753
  H        42.3360130359       14.4579807165        8.8565227409
  H        43.5215119923       15.0128832604       10.0650766120
  H        41.9543651768       15.8844398328        9.8886235077
  H        43.8155098115       13.6901746390       11.6603832756
  H        42.7297255066       12.2789701646       11.8465081583
  H        42.5282909914       13.7044553290       12.9139938288
  S        44.7753496450       12.2037959010        8.5390493037
  N        38.7527009390        9.4163526660        7.8371100712
  C        44.3569237948       10.7125198994        7.8739306695
  C        45.4612262027        9.8066055709        7.2681310647
  C        42.9378790301       10.3103763329        7.8614627212
  C        42.3506260266        9.4438619826        6.8862939744
  C        40.9819311235        9.1615870827        6.8600930723
  C        40.0965075140        9.6977796255        7.8505455864
  C        40.6759704265       10.5413601775        8.8568490785
  C        42.0370912218       10.8415227818        8.8385042633
  C        45.2426507735        8.3190869355        7.6469163546
  C        46.8643984725       10.1891791605        7.7908692482
  C        45.4925901478       10.0023073026        5.7246295060
  C        38.1988807843        8.5164264171        6.8275465045
  C        37.8612065268       10.0134465256        8.8295107583
  H        42.9643498536        9.0275832926        6.0789996583
  H        40.5846198287        8.5324563009        6.0531396476
  H        40.0538728588       10.9563841514        9.6608923027
  H        42.4527626383       11.5036756567        9.6116767464
  H        45.2783147099        8.1983714185        8.7497299694
  H        44.2813465509        7.9055868515        7.2927890620
  H        46.0603140060        7.7059451443        7.2179636195
  H        47.1333550062       11.2262827883        7.5158727695
  H        47.6032833794        9.4963939018        7.3379007211
  H        46.9208853608       10.1000617312        8.8946078638
  H        45.6555386737       11.0707471838        5.4760130329
  H        44.5643358452        9.6793070803        5.2145279461
  H        46.3416414261        9.4205280519        5.3077344135
  H        38.3102407278        8.9343420572        5.8046058908
  H        37.1182197251        8.3939152752        7.0128707860
  H        38.6844955871        7.5169557743        6.8518562876
  H        36.8216357922        9.7159338005        8.6083844963
  H        37.9106314347       11.1220340311        8.8115720367
  H        38.1090246512        9.6841404454        9.8623415770
  S        49.3038659860       16.1090779558       11.5595477236
  N        55.3246300539       13.3082110758       10.8923132251
  C        49.7223440525       14.6147280745       10.9014655435
  C        48.6187270996       13.7075284504       10.2965382783
  C        51.1409979535       14.2110756722       10.8942455494
  C        51.7310344691       13.3427341403        9.9223949846
  C        53.0996259056       13.0584742406        9.9020869143
  C        53.9814519793       13.5941912382       10.8965073052
  C        53.3990531904       14.4404174706       11.8985572939
  C        52.0384313720       14.7420820952       11.8744385610
  C        48.8378833575       12.2202633816       10.6755647879
  C        47.2155377852       14.0894191618       10.8198562249
  C        48.5874912231       13.9025512156        8.7529477036
  C        55.8819519970       12.4174245385        9.8762128914
  C        56.2166071463       13.9157410563       11.8776851939
  H        51.1195553823       12.9252277878        9.1138437354
  H        53.4988104932       12.4274043806        9.0974638057
  H        54.0187412870       14.8547626121       12.7047889408
  H        51.6202668901       15.4043660163       12.6460416424
  H        48.8027903583       12.0998811626       11.7784114817
  H        49.7989242085       11.8066178610       10.3210315613
  H        48.0201492536       11.6069083325       10.2471630319
  H        46.9458534133       15.1263422334       10.5449888762
  H        46.4768454176       13.3960459820       10.3675707454
  H        47.1600061641       14.0004097427       11.9236795582
  H        48.4244103622       14.9708313811        8.5037838801
  H        49.5161758207       13.5793401091        8.2436193442
  H        47.7387501235       13.3202572220        8.3361572132
  H        55.7761835917       12.8454288708        8.8566364218
  H        56.9614905731       12.2901975047       10.0653405390
  H        55.3941625824       11.4189228927        9.8885388076
  H        57.2555057790       13.6126478858       11.6606340307
  H        56.1700148857       15.0242724486       11.8463386372
  H        55.9680451374       13.5990697336       12.9140739401
  S        31.3353735857        7.2986024172        8.5390515180
  N        25.3125866761       10.0861609895        7.8371738821
  C        30.9168453867        8.7899268135        7.8739973881
  C        32.0211880715        9.6958195038        7.2681684613
  C        29.4978742631        9.1920863665        7.8615223507
  C        28.9106253222       10.0586243243        6.8862820895
  C        27.5418820169       10.3408688063        6.8599949711
  C        26.6566613536        9.8045871452        7.8505605855
  C        27.2358990956        8.9609682655        8.8569490747
  C        28.5970934165        8.6608541743        8.8386118409
  C        31.8026646498       11.1833514603        7.6469501444
  C        33.4243907174        9.3132543438        7.7908228368
  C        32.0525664611        9.5002088378        5.7246440062
  C        24.7589136289       10.9860566425        6.8276104038
  C        24.4211795016        9.4891017660        8.8295681816
  H        29.5243538095       10.4750457072        6.0789865370
  H        27.1444999259       10.9699165377        6.0529766378
  H        26.6138325570        8.5458718325        9.6609993757
  H        29.0127992843        7.9987012192        9.6117841396
  H        31.8384392526       11.3040659550        8.7497470045
  H        30.8413291360       11.5968524991        7.2929634595
  H        32.6202594468       11.7965517637        7.2179103718
  H        33.6932613963        8.2761354820        7.5158244522
  H        34.1633023446       10.0060433625        7.3378626291
  H        33.4808445031        9.4023302656        8.8945707194
  H        32.2154445185        8.4317791827        5.4759745295
  H        31.1243582062        9.8232656951        5.2145431226
  H        32.9016459688       10.0819502280        5.3077422001
  H        24.8703877608       10.5681654411        5.8046784749
  H        23.6781342416       11.1084710620        7.0128620630
  H        25.2444521777       11.9855373711        6.8519460425
  H        23.3815338791        9.7866919006        8.6084162559
  H        24.4705780967        8.3805142341        8.8116630004
  H        24.6690022041        9.8183847849        9.8623890219
    1088
 i =       42, E =     -3369.1975452544
  S         8.9839992677        3.3936952122        5.4998128051
  N        15.0046866689        6.1936026161        4.8320584333
  C         9.4021997661        4.8880570569        4.8418000385
  C         8.2988941121        5.7952577599        4.2365754214
  C        10.8209188358        5.2913929824        4.8340968763
  C        11.4112177056        6.1592909170        3.8621045162
  C        12.7796894959        6.4437013325        3.8421021808
  C        13.6615933590        5.9079321987        4.8367127796
  C        13.0792558455        5.0618204675        5.8389743481
  C        11.7183324814        4.7602973310        5.8146855371
  C         8.5181822659        7.2824767091        4.6154984433
  C         6.8956994035        5.4136326888        4.7596294061
  C         8.2676944093        5.5999639800        2.6930719375
  C        15.5622254379        7.0854496723        3.8166676863
  C        15.8966331501        5.5857298980        5.8172518721
  H        10.7998113074        6.5771522736        3.0536840473
  H        13.1786016553        7.0744995934        3.0369941719
  H        13.6990627566        4.6468673130        6.6451144508
  H        11.3004610232        4.0982204307        6.5861320131
  H         8.4821470257        7.4032586584        5.7181717459
  H         9.4795077794        7.6959827946        4.2617206767
  H         7.7008483639        7.8958270450        4.1864193173
  H         6.6258103771        4.3766923305        4.4852712169
  H         6.1568780821        6.1070192779        4.3077260093
  H         6.8401122402        5.5021172767        5.8633464804
  H         8.1043831910        4.5316869008        2.4441070635
  H         9.1962744825        5.9230363714        2.1836101141
  H         7.4190851367        6.1825016384        2.2764299983
  H        15.4561476776        6.6577584835        2.7969925033
  H        16.6417935672        7.2128426720        4.0064548406
  H        15.0740811682        8.0838625834        3.8300490684
  H        16.9356921643        5.8877920785        5.6000367600
  H        15.8489393066        4.4772793838        5.7864361572
  H        15.6494386193        5.9026207003        6.8538764414
  S        17.8950756046        4.4025435161        2.4794506994
  N        11.8725918208        1.6155658030        1.7768221705
  C        17.4769083629        2.9112898483        1.8142968377
  C        18.5809487545        2.0054225437        1.2081843417
  C        16.0578764256        2.5093583880        1.8012645198
  C        15.4704527923        1.6432134762        0.8259359766
  C        14.1018921993        1.3606501802        0.7999429430
  C        13.2164151211        1.8968590276        1.7906473261
  C        13.7956607049        2.7403913401        2.7972715621
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  H        34.9843865229       12.3326878807        8.5041048243
  H        36.0763189883       13.7240297969        8.2436018080
  H        34.2991094556       13.9834994740        8.3364115873
  H        42.3361848449       14.4587642914        8.8569376453
  H        43.5217941719       15.0138670860       10.0664104594
  H        41.9541229917       15.8848959946        9.8900430796
  H        43.8157059335       13.6887384155       11.6600574345
  H        42.7289646723       12.2782546354       11.8464362861
  H        42.5294843677       13.7036412130       12.9139122636
  S        44.7750637472       12.2035137112        8.5394182184
  N        38.7525474393        9.4165424417        7.8368265155
  C        44.3569697820       10.7122559105        7.8742400186
  C        45.4610003767        9.8063836198        7.2681447549
  C        42.9379953847       10.3103757434        7.8612366054
  C        42.3503745961        9.4442913291        6.8860246740
  C        40.9819550530        9.1617670724        6.8600317384
  C        40.0963846719        9.6978639576        7.8506748663
  C        40.6757733299       10.5413243201        8.8572102216
  C        42.0369572078       10.8414431555        8.8386501432
  C        45.2423014967        8.3189157901        7.6468856818
  C        46.8641447874       10.1887717034        7.7906360894
  C        45.4923362991       10.0023201747        5.7247146600
  C        38.1987068297        8.5157692971        6.8277464881
  C        37.8610930026       10.0141261014        8.8288686293
  H        42.9641776173        9.0275305680        6.0789532173
  H        40.5849742060        8.5326740553        6.0527658493
  H        40.0534277100       10.9566404009        9.6612729328
  H        42.4523506449       11.5033652575        9.6117536567
  H        45.2790276573        8.1978232314        8.7495287428
  H        44.2806652127        7.9055530104        7.2936226476
  H        46.0595130216        7.7057427013        7.2172180252
  H        47.1332686628       11.2259061863        7.5161475108
  H        47.6032164581        9.4960395357        7.3380740475
  H        46.9207101508       10.1001986150        8.8942779016
  H        45.6554304616       11.0707791270        5.4763017057
  H        44.5642245387        9.6793839020        5.2144518032
  H        46.3413392191        9.4203868949        5.3079960328
  H        38.3103063462        8.9334302273        5.8046757710
  H        37.1179859106        8.3929541543        7.0137446753
  H        38.6847345462        7.5164406073        6.8530929127
  H        36.8213765149        9.7174005509        8.6076277412
  H        37.9113948010       11.1226786820        8.8113405550
  H        38.1076143335        9.6847242628        9.8619279452
  S        49.3041731914       16.1088512684       11.5597054268
  N        55.3247185743       13.3086295481       10.8921669951
  C        49.7222551097       14.6144588089       10.9017091327
  C        48.6189335924       13.7072851664       10.2965093601
  C        51.1408973695       14.2110584950       10.8940890078
  C        51.7313119003       13.3431059043        9.9222454942
  C        53.0996500375       13.0586342988        9.9023214139
  C        53.9816482817       13.5942942272       10.8968543222
  C        53.3991972989       14.4403402223       11.8991192206
  C        52.0384196401       14.7419924172       11.8747136304
  C        48.8382254152       12.2200869415       10.6755103927
  C        47.2157922240       14.0890184212       10.8196047191
  C        48.5877574013       13.9025587219        8.7530020279
  C        55.8822183843       12.4168081677        9.8767125373
  C        56.2166748239       13.9165153630       11.8773476451
  H        51.1198509042       12.9252039351        9.1138852114
  H        53.4985608182       12.4276863597        9.0973051011
  H        54.0190390985       14.8550971991       12.7053610436
  H        51.6205473671       15.4040735930       12.6461425432
  H        48.8020805010       12.0993564039       11.7781917366
  H        49.7995918508       11.8065851529       10.3218229931
  H        48.0209242915       11.6067049880       10.2464148022
  H        46.9459199627       15.1259587497       10.5452353236
  H        46.4769105869       13.3956881669       10.3677484000
  H        47.1601938169       14.0005513363       11.9233225804
  H        48.4245015795       14.9708540900        8.5040301874
  H        49.5163137263       13.5794157672        8.2435333436
  H        47.7390849772       13.3200952509        8.3363827083
  H        55.7763663826       12.8446402188        8.8570496378
  H        56.9617385542       12.2892014870       10.0666598159
  H        55.3939129860       11.4184542909        9.8899639406
  H        57.2556769542       13.6141076041       11.6603326194
  H        56.1692687597       15.0249905663       11.8462628105
  H        55.9692376468       13.5998852544       12.9140076700
  S        31.3350676994        7.2989203395        8.5394068907
  N        25.3126341742       10.0859210343        7.8368942478
  C        30.9169363594        8.7901896163        7.8742804029
  C        32.0209571820        9.6960569508        7.2681685055
  C        29.4979375709        9.1920805371        7.8613001706
  C        28.9104139773       10.0581866263        6.8860081050
  C        27.5419035511       10.3406366693        6.8599997731
  C        26.6563567237        9.8045427942        7.8506793598
  C        27.2357130392        8.9610228385        8.8572810778
  C        28.5970048028        8.6609350740        8.8387324357
  C        31.8023196586       11.1835184281        7.6469237739
  C        33.4241189879        9.3136598475        7.7905974483
  C        32.0523138815        9.5001862880        5.7247384626
  C        24.7586765990       10.9867185737        6.8278051641
  C        24.4210093892        9.4884223648        8.8289235963
  H        29.5241455596       10.4750443634        6.0790123344
  H        27.1448720628       10.9696589794        6.0526453312
  H        26.6134046563        8.5456357469        9.6613390288
  H        29.0123712268        7.9990429328        9.6118102404
  H        31.8391536474       11.3046158716        8.7495502009
  H        30.8406439198       11.5968808334        7.2937985322
  H        32.6194438705       11.7967401484        7.2171725127
  H        33.6931835091        8.2765184434        7.5161004024
  H        34.1632229321       10.0063771223        7.3380451577
  H        33.4806825895        9.4021931362        8.8942305901
  H        32.2153426778        8.4317468209        5.4762601803
  H        31.1242423304        9.8231844735        5.2144661507
  H        32.9013311276       10.0820870492        5.3080139798
  H        24.8704471940       10.5690745351        5.8047473405
  H        23.6779493939       11.1094321904        7.0137209322
  H        25.2446910999       11.9860662710        6.8531913272
  H        23.3813238335        9.7851928938        8.6076796019
  H        24.4713321633        8.3798619130        8.8114273603
  H        24.6675834098        9.8177985001        9.8619868913
    1088
 i =       43, E =     -3369.1976874814
  S         8.9846554555        3.3941732025        5.5001295524
  N        15.0053577078        6.1927119885        4.8318194428
  C         9.4024874296        4.8885268761        4.8421170982
  C         8.2995088129        5.7957919054        4.2366311040
  C        10.8211767734        5.2911847451        4.8341647644
  C        11.4117790238        6.1583888901        3.8618925320
  C        12.7799815039        6.4430178716        3.8429667665
  C        13.6617871191        5.9078800895        4.8374375618
  C        13.0793915600        5.0622619274        5.8399454337
  C        11.7188944480        4.7609633435        5.8147373777
  C         8.5189753397        7.2829676924        4.6152669900
  C         6.8961447709        5.4144362050        4.7592098460
  C         8.2684459198        5.6000415973        2.6932749008
  C        15.5625587062        7.0865805105        3.8179940402
  C        15.8965983763        5.5838852798        5.8165726951
  H        10.8006210619        6.5770720244        3.0539467160
  H        13.1774585546        7.0737574877        3.0372726438
  H        13.6992446397        4.6462965875        6.6458558300
  H        11.3010540559        4.0988548788        6.5862822208
  H         8.4806376981        7.4047801670        5.7176913020
  H         9.4810565509        7.6961549919        4.2632594892
  H         7.7025658562        7.8962695871        4.1846417024
  H         6.6260478404        4.3773902481        4.4857507238
  H         6.1567974672        6.1078448368        4.3081583318
  H         6.8407218861        5.5018991565        5.8628106915
  H         8.1047438565        4.5317332502        2.4445516198
  H         9.1967932666        5.9229706975        2.1834406362
  H         7.4200033897        6.1829738452        2.2770494525
  H        15.4567199505        6.6595173427        2.7978683333
  H        16.6419318040        7.2151526927        4.0093073268
  H        15.0736118530        8.0846787548        3.8332244233
  H        16.9359901145        5.8844092093        5.5994458108
  H        15.8471660386        4.4756220785        5.7863596205
  H        15.6520412416        5.9009218822        6.8536681772
  S        17.8944328283        4.4019072923        2.4802215878
  N        11.8719748410        1.6159438507        1.7762915522
  C        17.4765852688        2.9108158466        1.8147279826
  C        18.5802925467        2.0049203320        1.2083203341
  C        16.0575673469        2.5096576728        1.8011801427
  C        15.4700436301        1.6442297267        0.8254061644
  C        14.1016506873        1.3614756571        0.8002460000
  C        13.2162639637        1.8968808509        1.7908415532
  C        13.7952638910        2.7400018275        2.7977038930
  C        15.1563443943        3.0399109848        2.7784693926
  C        18.3614790085        0.5174857177        1.5867171611
  C        19.9836528758        2.3869512900        1.7302550169
  C        18.6116014353        2.2012731670       -0.3349558646
  C        11.3185009933        0.7135319890        0.7684278211
  C        10.9809013578        2.2147610198        2.7674977412
  H        16.0836334471        1.2264135791        0.0191008705
  H        13.7063491472        0.7321766503       -0.0075418716
  H        13.1729169425        3.1561028902        3.6015789923
  H        15.5714737064        3.7015916075        3.5519078637
  H        18.4005192119        0.3952556895        2.6890770934
  H        17.3991071297        0.1043951708        1.2352857159
  H        19.1777066963       -0.0956409326        1.1554122306
  H        20.2529361424        3.4242088799        1.4566961215
  H        20.7232427462        1.6942000537        1.2784672620
  H        20.0400930153        2.2993961758        2.8337681712
  H        18.7750264272        3.2697460419       -0.5831583804
  H        17.6837871945        1.8784716938       -0.8456701905
  H        19.4604536647        1.6189575397       -0.7512482962
  H        11.4302961895        1.1303881402       -0.2551318437
  H        10.2378918899        0.5897038567        0.9555839192
  H        11.8052062179       -0.2854587347        0.7958414504
  H         9.9408557355        1.9197974747        2.5459815541
  H        11.0331283407        3.3231307646        2.7509054578
  H        11.2244380601        1.8849228237        3.8009656112
  S        22.4248057868        8.3073914744        5.5000470812
  N        28.4451926935        5.5086002477        4.8318872764
  C        22.8425705089        6.8130158029        4.8420664372
  C        21.7395795447        5.9057924521        4.2365956896
  C        24.2613124984        6.4102208584        4.8341912728
  C        24.8517635156        5.5429479599        3.8620025411
  C        26.2199772449        5.2582040307        3.8430637801
  C        27.1020483111        5.7933416549        4.8375873159
  C        26.5193721091        6.6389865341        5.8401473126
  C        25.1589005358        6.9403411108        5.8148178758
  C        21.9589780950        4.4186185980        4.6152814027
  C        20.3362244464        6.2872163427        4.7591720053
  C        21.7085024928        6.1014916650        2.6932343602
  C        29.0026199379        4.6146793517        3.8180642630
  C        29.3366995394        6.1173517150        5.8166380661
  H        24.2406195239        5.1241991400        3.0540536661
  H        26.6174040409        4.6274336643        3.0375196039
  H        27.1391852636        7.0547821741        6.6460920143
  H        24.7410695906        7.6025126003        6.5863898923
  H        21.9205629978        4.2968427137        5.7177090899
  H        22.9210883165        4.0054080650        4.2633767022
  H        21.1426090551        3.8052973934        4.1846107424
  H        20.0662096878        7.3242740893        4.4857042934
  H        19.5968329117        5.5938420630        4.3081267416
  H        20.2808179349        6.1997669292        5.8627694846
  H        21.5448566309        7.1698020171        2.4444916595
  H        22.6368234446        5.7784924755        2.1833887372
  H        20.8600171358        5.5186012165        2.2770366464
  H        28.8969505968        5.0418348400        2.7979374525
  H        30.0818574876        4.4858892547        4.0094954463
  H        28.5134434919        3.6166656160        3.8331498652
  H        30.3759635228        5.8165338224        5.5997422719
  H        29.2875217748        7.2256438708        5.7862173522
  H        29.0918738692        5.8006003572        6.8537726121
  S         4.4544512205       -0.5015085090        2.4801900041
  N        -1.5678522062        2.2845225909        1.7763487161
  C         4.0366104164        0.9895954750        1.8147472472
  C         5.1402723762        1.8955197006        1.2083256618
  C         2.6175184936        1.3907952276        1.8012279790
  C         2.0300320794        2.2562017276        0.8254432075
  C         0.6616959601        2.5389110977        0.8001639183
  C        -0.2239710694        2.0035380481        1.7909039646
  C         0.3553627069        1.1603304051        2.7977737398
  C         1.7162998710        0.8605315437        2.7785128317
  C         4.9214717872        3.3829641118        1.5867550696
  C         6.5436560999        1.5134621833        1.7302361757
  C         5.1715771854        1.6992336773       -0.3349814761
  C        -2.1215351718        3.1869639204        0.7684730396
  C        -2.4591657935        1.6857822947        2.7675796941
  H         2.6436618773        2.6740981725        0.0191325413
  H         0.2663033537        3.1681027422       -0.0076047275
  H        -0.2670884453        0.7442440743        3.6016520563
  H         2.1315224809        0.1987969710        3.5520149507
  H         4.9606187606        3.5051623774        2.6891173062
  H         3.9590266662        3.7960197839        1.2354528885
  H         5.7376280511        3.9961493905        1.1553760543
  H         6.8128638692        0.4761870338        1.4566496318
  H         7.2832718803        2.2062151507        1.2784491973
  H         6.6000591934        1.6009867997        2.8337603284
  H         5.3349357469        0.6307530528       -0.5832017763
  H         4.2437689562        2.0221025586       -0.8456829043
  H         6.0204773534        2.2815141369       -0.7512549694
  H        -2.0095545272        2.7701228889       -0.2550957780
  H        -3.2021063624        3.3107109024        0.9555157526
  H        -1.6348377727        4.1859923448        0.7959298209
  H        -3.4991539272        1.9807538105        2.5460975785
  H        -2.4069152096        0.5773909614        2.7509808726
  H        -2.2155739603        2.0155789520        3.8010722216
  S        35.8646439783        3.3941435741        5.5001157768
  N        41.8851242533        6.1926721872        4.8318000356
  C        36.2824362285        4.8884834052        4.8421438676
  C        35.1795309175        5.7957761741        4.2366400862
  C        37.7012293923        5.2912123627        4.8341674576
  C        38.2918626348        6.1583893733        3.8619051554
  C        39.6598183362        6.4430468047        3.8428309230
  C        40.5421416982        5.9079077168        4.8374754443
  C        39.9591839005        5.0621724360        5.8399858143
  C        38.5990529051        4.7610142624        5.8147530095
  C        35.3989876232        7.2829728835        4.6152537136
  C        33.7761333100        5.4144360362        4.7592167431
  C        35.1484593970        5.6000581171        2.6932563885
  C        42.4426634437        7.0865799308        3.8179937171
  C        42.7766987626        5.5838961387        5.8165665778
  H        37.6805933818        6.5771045663        3.0538589076
  H        40.0574911330        7.0737626250        3.0372303809
  H        40.5792995555        4.6462911641        6.6459409156
  H        38.1810499779        4.0988154397        6.5863846943
  H        35.3606578233        7.4047761395        5.7176767400
  H        36.3610858914        7.6961594388        4.2632606104
  H        34.5825835001        7.8963092997        4.1846448392
  H        33.5060767524        4.3773752458        4.4857515096
  H        33.0367774334        6.1078719558        4.3081534434
  H        33.7207614603        5.5018908960        5.8628320264
  H        34.9847574807        4.5317457952        2.4445600464
  H        36.0768299092        5.9229640986        2.1834393806
  H        34.3000132749        6.1829912325        2.2770051528
  H        42.3367237480        6.6595250257        2.7978296883
  H        43.5219551982        7.2151748087        4.0092631797
  H        41.9536164503        8.0846877208        3.8332144438
  H        43.8160330846        5.8843703108        5.5994673288
  H        42.7271562347        4.4755997562        5.7863742005
  H        42.5320611968        5.9009233355        6.8536872384
  S        44.7744742938        4.4019540352        2.4802019021
  N        38.7522351562        1.6159706107        1.7762797281
  C        44.3566804174        2.9108727021        1.8147686348
  C        45.4603107311        2.0049357668        1.2083281521
  C        42.9376278083        2.5096529584        1.8011820727
  C        42.3498553643        1.6442002535        0.8254138081
  C        40.9819990931        1.3614669541        0.8001203628
  C        40.0959644323        1.8968448494        1.7908901575
  C        40.6756592856        2.7400942713        2.7977360458
  C        42.0360475300        3.0398376875        2.7785010878
  C        45.2414871814        0.5174716650        1.5867060612
  C        46.8637123421        2.3869502674        1.7302600522
  C        45.4916224104        2.2012529276       -0.3349946366
  C        38.1984569280        0.7135343761        0.7684365049
  C        37.8608624980        2.2147421662        2.7674974688
  H        42.9637110005        1.2263797862        0.0189928044
  H        40.5863058453        0.7321020938       -0.0076210549
  H        40.0528336504        3.1560921016        3.6017441897
  H        42.4515057703        3.7016513876        3.5520311950
  H        45.2805085146        0.3952717658        2.6890636344
  H        44.2790920593        0.1043979647        1.2352852685
  H        46.0577122574       -0.0956969967        1.1554297293
  H        47.1329551098        3.4242305708        1.4566999203
  H        47.6033073951        1.6941663942        1.2784555135
  H        46.9200918227        2.2994005308        2.8337960154
  H        45.6550288123        3.2697354737       -0.5831584701
  H        44.5637876980        1.8784667647       -0.8456848503
  H        46.3404947224        1.6189528037       -0.7513085791
  H        38.3103459363        1.1303985574       -0.2551536032
  H        37.1179003426        0.5896851494        0.9555526686
  H        38.6852464650       -0.2854709006        0.7958256539
  H        36.8208478824        1.9198037396        2.5460109588
  H        37.9131814603        3.3231456878        2.7508968749
  H        38.1044792969        1.8849345331        3.8009981652
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  C        15.5625658884       14.8875799326        9.8779958841
  C        15.8966029274       13.3848873839       11.8765700299
  H        10.8006209460       14.3780706519        9.1139458502
  H        13.1774491130       14.8747433469        9.0972881353
  H        13.6992377389       12.4472960632       12.7058443237
  H        11.3010496238       11.8998509353       12.6462834081
  H         8.4806364373       15.2057792856       11.7776902823
  H         9.4810525509       15.4971536110       10.3232590350
  H         7.7025690358       15.6972646021       10.2446419485
  H         6.6260497895       12.1783936386       10.5457515926
  H         6.1568023239       13.9088436440       10.3681589545
  H         6.8407231585       13.3029001372       11.9228091347
  H         8.1047420352       12.3327335984        8.5045530391
  H         9.1967899810       13.7239709647        8.2434427144
  H         7.4200064799       13.9839722012        8.3370543188
  H        15.4567202808       14.4605186233        8.8578655881
  H        16.6419245116       15.0161518280       10.0693064049
  H        15.0736110202       15.8856810167        9.8932236455
  H        16.9359807169       13.6854057770       11.6594464231
  H        15.8471649327       12.2766217328       11.8463617489
  H        15.6520409341       13.7019225080       12.9136674899
  S        17.8944346841       12.2029111219        8.5402231167
  N        11.8719530719        9.4169399301        7.8362935813
  C        17.4765837229       10.7118203467        7.8747338003
  C        18.5802919445        9.8059195212        7.2683203961
  C        16.0575757997       10.3106509014        7.8611669752
  C        15.4700329523        9.4452353476        6.8854156129
  C        14.1016588373        9.1624788615        6.8602455123
  C        13.2162843318        9.6978862229        7.8508422877
  C        13.7952395906       10.5409948644        8.8577004197
  C        15.1563603361       10.8409282490        8.8384846370
  C        18.3614787366        8.3184834069        7.6467164024
  C        19.9836540787       10.1879512693        7.7902541989
  C        18.6116012906       10.0022728932        5.7250422717
  C        11.3185032802        8.5145300797        6.8284261132
  C        10.9809028998       10.0157614218        8.8274995195
  H        16.0836399286        9.0274099918        6.0790952837
  H        13.7063437540        8.5331712587        6.0524490828
  H        13.1729150321       10.9571039512        9.6615836911
  H        15.5714689588       11.5025854808        9.6119028748
  H        18.4005180731        8.1962545243        8.7490766475
  H        17.3991050757        7.9053951599        7.2952851061
  H        19.1777073728        7.7053578682        7.2154108390
  H        20.2529367465       11.2252099021        7.5166950327
  H        20.7232446231        9.4951994473        7.3384664035
  H        20.0400934651       10.1003969721        8.8937679349
  H        18.7750253364       11.0707469033        5.4768406147
  H        17.6837848679        9.6794730535        5.2143290209
  H        19.4604539155        9.4199571163        5.3087496153
  H        11.4302967222        8.9313877525        5.8048693114
  H        10.2378870470        8.3907031377        7.0155830399
  H        11.8052046136        7.5155409938        6.8558422699
  H         9.9408499628        9.7207977593        8.6059809525
  H        11.0331276037       11.1241301914        8.8109068690
  H        11.2244345669        9.6859215926        9.8609664566
  S        22.4248057488       16.1083895676       11.5600465412
  N        28.4451738517       13.3096033754       10.8918861957
  C        22.8425679867       14.6140152782       10.9020643320
  C        21.7395802210       13.7067930924       10.2965959763
  C        24.2613151710       14.2112255778       10.8941983039
  C        24.8517692850       13.3439435777        9.9219981203
  C        26.2199678396       13.0592045874        9.9030621739
  C        27.1020704712       13.5943367275       10.8975876279
  C        26.5193404430       14.4399937358       11.9001481838
  C        25.1589256756       14.7413260077       11.8748071991
  C        21.9589778765       12.2196191993       10.6752806470
  C        20.3362251463       14.0882163094       10.8191720610
  C        21.7085022916       13.9024921473        8.7532347311
  C        29.0026223528       12.4156804830        9.8780661523
  C        29.3367018675       13.9183516545       11.8766371955
  H        24.2406220123       12.9252014318        9.1140537079
  H        26.6174035735       12.4284347095        9.0975215769
  H        27.1391877573       14.8557827518       12.7060926019
  H        24.7410649362       15.4035183505       12.6463957405
  H        21.9205629025       12.0978434465       11.7777080053
  H        22.9210876313       11.8064089943       10.3233757024
  H        21.1426091697       11.6062982772       10.2446101658
  H        20.0662094191       15.1252738520       10.5457042781
  H        19.5968336456       13.3948416811       10.3681270379
  H        20.2808187500       14.0007673595       11.9227695980
  H        21.5448559463       14.9708021597        8.5044921192
  H        22.6368223985       13.5794927431        8.2433892992
  H        20.8600167043       13.3196018050        8.3370369260
  H        28.8969511390       12.8428353788        8.8579364095
  H        30.0818547623       12.2868894105       10.0694962661
  H        28.5134425039       11.4176651093        9.8931497202
  H        30.3759610451       13.6175341503       11.6597419143
  H        29.2875208683       15.0266457941       11.8462161328
  H        29.0918723069       13.6016011918       12.9137733031
  S         4.4544491429        7.2994958333        8.5401884775
  N        -1.5678533321       10.0855229216        7.8363483799
  C         4.0366100869        8.7905989420        7.8747434723
  C         5.1402738833        9.6965188036        7.2683241840
  C         2.6175152235        9.1917943661        7.8612294623
  C         2.0300416467       10.0572007854        6.8854406319
  C         0.6616847176       10.3399108811        6.8601679803
  C        -0.2239708795        9.8045395412        7.8509031793
  C         0.3553559867        8.9613318438        8.8577748389
  C         1.7163085765        8.6615310282        8.8385094522
  C         4.9214711738       11.1839611539        7.6467555620
  C         6.5436554066        9.3144615301        7.7902363648
  C         5.1715766242        9.5002327052        5.7250192277
  C        -2.1215354344       10.9879650875        6.8284721617
  C        -2.4591647312        9.4867829037        8.8275787550
  H         2.6436601590       10.4750960229        6.0791350391
  H         0.2663080433       10.9690977505        6.0524008414
  H        -0.2670831429        8.5452447832        9.6616456866
  H         2.1315236696        7.9997961368        9.6120130089
  H         4.9606195414       11.3061622136        8.7491178995
  H         3.9590276576       11.5970199857        7.2954531867
  H         5.7376259346       11.7971476610        7.2153769120
  H         6.8128626673        8.2771878385        7.5166485793
  H         7.2832695571       10.0072145565        7.3384496167
  H         6.6000583925        9.4019867743        8.8937600918
  H         5.3349369364        8.4317526939        5.4767987765
  H         4.2437693359        9.8231028881        5.2143163818
  H         6.0204757690       10.0825137427        5.3087472362
  H        -2.0095547619       10.5711237409        5.8049044036
  H        -3.2021057013       11.1117103443        7.0155157469
  H        -1.6348385818       11.9869926368        6.8559302121
  H        -3.4991514314        9.7817517035        8.6060974268
  H        -2.4069144199        8.3783922018        8.8109823824
  H        -2.2155751484        9.8165796301        9.8610709365
  S        35.8646428194       11.1951447290       11.5601175445
  N        41.8851228370       13.9936714970       10.8917999488
  C        36.2824357969       12.6894832082       10.9021439225
  C        35.1795318043       13.5967764407       10.2966397881
  C        37.7012303677       13.0922134044       10.8941661006
  C        38.2918633895       13.9593882728        9.9219057436
  C        39.6598174913       14.2440457379        9.9028303054
  C        40.5421455630       13.7089079570       10.8974746782
  C        39.9591841022       12.8631722598       11.8999848986
  C        38.5990515351       12.5620140887       11.8747535787
  C        35.3989877768       15.0839728644       10.6752530373
  C        33.7761343165       13.2154366441       10.8192162320
  C        35.1484599218       13.4010576248        8.7532569986
  C        42.4426643117       14.8875803185        9.8779931367
  C        42.7767000368       13.3848959248       11.8765666291
  H        37.6805917632       14.3781046817        9.1138575541
  H        40.0574892917       14.8747603944        9.0972302123
  H        40.5792977826       12.4472907443       12.7059390983
  H        38.1810490260       11.8998163194       12.6463848422
  H        35.3606576288       15.2057766201       11.7776758885
  H        36.3610859101       15.4971590099       10.3232601231
  H        34.5825838574       15.6973087524       10.2446433453
  H        33.5060768111       12.1783760583       10.5457516654
  H        33.0367778287       13.9088719081       10.3681529115
  H        33.7207614382       13.3028914046       11.9228313733
  H        34.9847574821       12.3327453968        8.5045601637
  H        36.0768302940       13.7239631546        8.2434398974
  H        34.3000140993       13.9839907785        8.3370050901
  H        42.3367237915       14.4605258861        8.8578288712
  H        43.5219549413       15.0161751787       10.0692618644
  H        41.9536166508       15.8856881342        9.8932141286
  H        43.8160331042       13.6853688447       11.6594672600
  H        42.7271558811       12.2765994034       11.8463752698
  H        42.5320618513       13.7019238650       12.9136871203
  S        44.7744729376       12.2029528615        8.5402007754
  N        38.7522352371        9.4169706380        7.8362792954
  C        44.3566796299       10.7118721721        7.8747672523
  C        45.4603108129        9.8059363546        7.2683273466
  C        42.9376255527       10.3106528434        7.8611813691
  C        42.3498603175        9.4452021707        6.8854142651
  C        40.9819934003        9.1624663899        6.8601209133
  C        40.0959656350        9.6978453528        7.8508904478
  C        40.6756523485       10.5410926599        8.8577365932
  C        42.0360539971       10.8408397402        8.8385013983
  C        45.2414866091        8.3184729702        7.6467058238
  C        46.8637118686       10.1879508781        7.7902602962
  C        45.4916220042       10.0022537764        5.7250053394
  C        38.1984564031        8.5145340267        6.8284363085
  C        37.8608627297       10.0157418874        8.8274969211
  H        42.9637090785        9.0273810109        6.0789938616
  H        40.5863062146        8.5331041609        6.0523812614
  H        40.0528348930       10.9570911733        9.6617423093
  H        42.4515043472       11.5026503275        9.6120293588
  H        45.2805078759        8.1962719468        8.7490632674
  H        44.2790921337        7.9053984633        7.2952845470
  H        46.0577110665        7.7053035980        7.2154298420
  H        47.1329545783       11.2252308454        7.5166996444
  H        47.6033067242        9.4951670365        7.3384561410
  H        46.9200909532       10.1004011652        8.8937961128
  H        45.6550291174       11.0707362150        5.4768415167
  H        44.5637874807        9.6794675012        5.2143147213
  H        46.3404938218        9.4199534348        5.3086914908
  H        38.3103458101        8.9313982241        5.8048464015
  H        37.1179003044        8.3906856306        7.0155527254
  H        38.6852458420        7.5155289094        6.8558259425
  H        36.8208485150        9.7208047452        8.6060105588
  H        37.9131819273       11.1241453551        8.8108973731
  H        38.1044785071        9.6859339885        9.8609976639
  S        49.3047987994       16.1084291462       11.5600202519
  N        55.3252367782       13.3095725024       10.8918914653
  C        49.7225182892       14.6140444047       10.9020852459
  C        48.6195651438       13.7067850974       10.2965933451
  C        51.1411880226       14.2112645807       10.8941936965
  C        51.7319655732       13.3439079241        9.9219800504
  C        53.0997434442       13.0592374132        9.9030378805
  C        53.9819996919       13.5943552548       10.8976026289
  C        53.3991049730       14.4400278282       11.9001335119
  C        52.0391964389       14.7412974456       11.8748329611
  C        48.8390044958       12.2196033964       10.6752742514
  C        47.2162060457       14.0882068906       10.8191762878
  C        48.5885010523       13.9024767468        8.7532029720
  C        55.8826004747       12.4156892295        9.8780769288
  C        56.2166768099       13.9183520158       11.8766461772
  H        51.1206064164       12.9252054443        9.1140028566
  H        53.4974847991       12.4283404507        9.0974264891
  H        54.0192947072       14.8557691797       12.7062597430
  H        51.6210774358       15.4035444066       12.6464465767
  H        48.8005921324       12.0978517815       11.7776940462
  H        49.8011289380       11.8064187276       10.3233787474
  H        48.0226430144       11.6062500856       10.2446252491
  H        46.9461941617       15.1252798564       10.5457089581
  H        46.4768080399       13.3948142104       10.3681404810
  H        47.1608392612       14.0007726961       11.9227954879
  H        48.4248639978       14.9707933710        8.5044844661
  H        49.5168313331       13.5794935410        8.2433753031
  H        47.7400039858       13.3196011039        8.3369865855
  H        55.7769388986       12.8428598860        8.8579455118
  H        56.9619022765       12.2868733981       10.0695111510
  H        55.3934214856       11.4176641110        9.8931415895
  H        57.2560110906       13.6175000094       11.6597620232
  H        56.1675021597       15.0266462820       11.8461962583
  H        55.9718328646       13.6016141380       12.9137921875
  S        31.3344473265        7.2995134295        8.5401795909
  N        25.3120065176       10.0855311570        7.8363502778
  C        30.9166349332        8.7906198706        7.8747454233
  C        32.0202958280        9.6965380461        7.2683204971
  C        29.4976119024        9.1917758641        7.8612304980
  C        28.9099435567       10.0572207927        6.8854532516
  C        27.5417637594       10.3398581562        6.8602318510
  C        26.6562202172        9.8045047890        7.8508876615
  C        27.2354033446        8.9613453206        8.8577430143
  C        28.5962204048        8.6615382796        8.8385118842
  C        31.8014839232       11.1839622695        7.6467579488
  C        33.4236595056        9.3144715552        7.7902265495
  C        32.0515852956        9.5002418504        5.7250276162
  C        24.7585296004       10.9879376281        6.8284847354
  C        24.4208859233        9.4867689831        8.8275637727
  H        29.5236400581       10.4750922743        6.0791610218
  H        27.1462741135       10.9691228896        6.0523833595
  H        26.6128903457        8.5452483796        9.6616846015
  H        29.0114954891        7.9998139522        9.6119868332
  H        31.8406393763       11.3061689993        8.7491081326
  H        30.8390538049       11.5970256121        7.2954599506
  H        32.6176321270       11.7971543421        7.2153911812
  H        33.6928884946        8.2771986559        7.5166510263
  H        34.1632805004       10.0072094091        7.3384440358
  H        33.4800915914        9.4019933149        8.8937530524
  H        32.2149586816        8.4317688612        5.4767960699
  H        31.1237844674        9.8230930627        5.2143265154
  H        32.9004706725       10.0825185587        5.3087338528
  H        24.8704624337       10.5711068063        5.8049250425
  H        23.6778837215       11.1116930509        7.0155351235
  H        25.2451760469       11.9869740310        6.8559409603
  H        23.3808306773        9.7817565570        8.6060636210
  H        24.4730903825        8.3783941157        8.8109746175
  H        24.6644192382        9.8165789008        9.8610557473
    1088
 i =       44, E =     -3369.1978067249
  S         8.9850758432        3.3949199375        5.5007267353
  N        15.0057285901        6.1917026792        4.8321325530
  C         9.4032534412        4.8890361276        4.8426077948
  C         8.3005059570        5.7965785688        4.2367105302
  C        10.8219471069        5.2913237700        4.8346671233
  C        11.4122681092        6.1576371422        3.8622739985
  C        12.7804252185        6.4422209010        3.8436974663
  C        13.6627187970        5.9077440319        4.8384234017
  C        13.0803466133        5.0627978456        5.8409406712
  C        11.7192064619        4.7611261591        5.8158505268
  C         8.5200648615        7.2839234842        4.6148604184
  C         6.8967407873        5.4153722688        4.7590449899
  C         8.2694641248        5.6003414150        2.6934384746
  C        15.5629171636        7.0882053987        3.8204857104
  C        15.8969884271        5.5809906697        5.8158919928
  H        10.8016442279        6.5766088270        3.0542905517
  H        13.1767394865        7.0724511209        3.0376110001
  H        13.6993152057        4.6458977716        6.6466321078
  H        11.3018065646        4.0995761288        6.5867021525
  H         8.4783406836        7.4067332404        5.7170822812
  H         9.4835352096        7.6964155290        4.2655790790
  H         7.7052172797        7.8974781114        4.1815764075
  H         6.6267525610        4.3781726510        4.4859320524
  H         6.1568714110        6.1089925369        4.3087031080
  H         6.8419118167        5.5018227974        5.8627105920
  H         8.1051908512        4.5319719082        2.4452619869
  H         9.1977034831        5.9228603305        2.1830974562
  H         7.4211929217        6.1836639983        2.2774407549
  H        15.4579531589        6.6629971656        2.7994049746
  H        16.6416903953        7.2184786452        4.0131824255
  H        15.0728266191        8.0857749664        3.8377042533
  H        16.9367673099        5.8788405120        5.5980749041
  H        15.8442636504        4.4728642071        5.7859851644
  H        15.6551647542        5.8984727315        6.8534892066
  S        17.8940156555        4.4008856685        2.4815283868
  N        11.8717200502        1.6164820445        1.7758805988
  C        17.4757941064        2.9103016564        1.8153863408
  C        18.5792554760        2.0041565959        1.2085236746
  C        16.0567566265        2.5096346533        1.8013638665
  C        15.4695799873        1.6451451420        0.8253945855
  C        14.1015108650        1.3623765939        0.8002220930
  C        13.2151923505        1.8968937411        1.7910189771
  C        13.7941896100        2.7394618219        2.7979378000
  C        15.1555697385        3.0397700490        2.7791519823
  C        18.3603221349        0.5165527447        1.5864096243
  C        19.9830220224        2.3860212582        1.7301710019
  C        18.6105994171        2.2010109988       -0.3346638237
  C        11.3184040113        0.7116972926        0.7698416179
  C        10.9802406341        2.2173008317        2.7657465156
  H        16.0830456849        1.2268472074        0.0192697111
  H        13.7075081127        0.7332533652       -0.0078716236
  H        13.1723569948        3.1561253215        3.6016668170
  H        15.5702323899        3.7007245302        3.5521691195
  H        18.4028181282        0.3932337535        2.6885503567
  H        17.3965412100        0.1041636548        1.2377610677
  H        19.1749385646       -0.0968205974        1.1523543488
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  C        40.0954908828        9.6979237867        7.8509889008
  C        40.6740633516       10.5405167472        8.8580698201
  C        42.0356529871       10.8408184657        8.8392490314
  C        45.2403439860        8.3175539874        7.6463820075
  C        46.8631135931       10.1869922880        7.7901646786
  C        45.4906421152       10.0019926650        5.7253233808
  C        38.1984316773        8.5126914524        6.8298335350
  C        37.8602609914       10.0182973140        8.8257472222
  H        42.9631226372        9.0277563698        6.0790627667
  H        40.5874511205        8.5341067487        6.0519292850
  H        40.0523286982       10.9571584016        9.6618840564
  H        42.4502667380       11.5018364398        9.6123601407
  H        45.2827917324        8.1942611866        8.7485201793
  H        44.2765597075        7.9051754318        7.2977741298
  H        46.0549373413        7.7041176377        7.2123622209
  H        47.1321643019       11.2244577665        7.5169924146
  H        47.6031904649        9.4940310025        7.3389770658
  H        46.9189322788       10.1004485126        8.8937487951
  H        45.6545394276       11.0705169576        5.4776919768
  H        44.5629895588        9.6795918317        5.2140176570
  H        46.3393835026        9.4193508768        5.3092383812
  H        38.3099982546        8.9274870541        5.8053470213
  H        37.1182140089        8.3874379127        7.0178255826
  H        38.6860572717        7.5142322555        6.8595784720
  H        36.8197787346        9.7263978801        8.6029906206
  H        37.9161091537       11.1265270643        8.8098910089
  H        38.1005620252        9.6876064985        9.8596733413
  S        49.3051913673       16.1077406357       11.5606184298
  N        55.3257443419       13.3106373032       10.8922135064
  C        49.7233632443       14.6135545695       10.9026185366
  C        48.6205530214       13.7060065008       10.2966736042
  C        51.1420201057       14.2111045954       10.8947252148
  C        51.7322138141       13.3446350226        9.9223001535
  C        53.1004711577       13.0599843798        9.9037791520
  C        53.9826184129       13.5945315313       10.8984949717
  C        53.4005002870       14.4394844623       11.9012150092
  C        52.0391485703       14.7412813078       11.8760504920
  C        48.8400880933       12.2186564757       10.6748589717
  C        47.2167783232       14.0872568010       10.8190035557
  C        48.5895059622       13.9021823091        8.7533770055
  C        55.8829329148       12.4140543364        9.8805653710
  C        56.2170588365       13.9212595033       11.8759559991
  H        51.1216264735       12.9256257877        9.1142947769
  H        53.4967809965       12.4296213143        9.0976664347
  H        54.0193089167       14.8562073654       12.7070532774
  H        51.6218418852       15.4028106123       12.6469014636
  H        48.7983122780       12.0959148306       11.7770814055
  H        49.8035957908       11.8061704563       10.3257152289
  H        48.0253057802       11.6050378032       10.2415544197
  H        46.9469323905       15.1245037759       10.5458874142
  H        46.4768813729       13.3936492550       10.3686620955
  H        47.1620548633       14.0008536479       11.9226807703
  H        48.4253057112       14.9705380215        8.5051999472
  H        49.5177446264       13.5796205570        8.2430418549
  H        47.7412096235       13.3188921929        8.3373684993
  H        55.7781914373       12.8393460206        8.8595150723
  H        56.9616804603       12.2835383380       10.0734092875
  H        55.3926238321       11.4166248049        9.8976392639
  H        57.2568042550       13.6230768405       11.6584047183
  H        56.1646216856       15.0294016739       11.8458312122
  H        55.9749464334       13.6040996196       12.9135756534
  S        31.3340553502        7.3004909821        8.5414878586
  N        25.3118708561       10.0849422768        7.8359574991
  C        30.9157925915        8.7911064582        7.8754302962
  C        32.0192685932        9.6972924430        7.2685321893
  C        29.4967818645        9.1917840960        7.8614411457
  C        28.9096156524       10.0563427726        6.8853516304
  C        27.5415181584       10.3389896112        6.8602029118
  C        26.6551147818        9.8045148620        7.8510399799
  C        27.2341913855        8.9618669190        8.8580253723
  C        28.5955847919        8.6615702515        8.8392809712
  C        31.8003276668       11.1848904948        7.6464508508
  C        33.4230547003        9.3154058627        7.7901423387
  C        32.0505945213        9.5004927251        5.7253202239
  C        24.7584024017       10.9897814021        6.8299116279
  C        24.4201931919        9.4842253194        8.8258089700
  H        29.5230415795       10.4746339672        6.0792899017
  H        27.1474219672       10.9680536865        6.0519924386
  H        26.6123523678        8.5451865395        9.6618112598
  H        29.0102525106        8.0006382378        9.6122496919
  H        31.8429237938       11.3081752037        8.7485872822
  H        30.8364890795       11.5972392973        7.2979508263
  H        32.6148517532       11.7983283876        7.2123281580
  H        33.6921049189        8.2779653025        7.5169386495
  H        34.1631521486       10.0083263169        7.3389639351
  H        33.4789520915        9.4019473957        8.8937177039
  H        32.2144879163        8.4319712250        5.4776521583
  H        31.1229596204        9.8229523274        5.2140283895
  H        32.8993503394       10.0831290384        5.3092965333
  H        24.8701097908       10.5750001420        5.8053958705
  H        23.6782683869       11.1149413842        7.0177865321
  H        25.2459900983       11.9883012840        6.8597145694
  H        23.3798256949        9.7760977444        8.6030737305
  H        24.4760111755        8.3759516770        8.8099542704
  H        24.6604894936        9.8148915717        9.8597751225
    1088
 i =       45, E =     -3369.1978965050
  S         8.9851182763        3.3949469034        5.5008279285
  N        15.0059827579        6.1914774986        4.8324299838
  C         9.4036726090        4.8889351884        4.8426587317
  C         8.3008545961        5.7966904989        4.2368544127
  C        10.8223639213        5.2912273931        4.8349700903
  C        11.4125477735        6.1575041671        3.8626622153
  C        12.7803874769        6.4419639193        3.8438999174
  C        13.6629538321        5.9078605159        4.8384646259
  C        13.0804079989        5.0628677424        5.8410895029
  C        11.7196680649        4.7614007097        5.8158290464
  C         8.5203665279        7.2842544473        4.6147467177
  C         6.8968219873        5.4155392467        4.7591948499
  C         8.2698721827        5.6005143282        2.6935287203
  C        15.5627652849        7.0883747860        3.8211422978
  C        15.8970923680        5.5802140650        5.8158975147
  H        10.8018911395        6.5764678887        3.0542545558
  H        13.1763340894        7.0723666019        3.0379545126
  H        13.6990348120        4.6459135689        6.6465599613
  H        11.3019107730        4.0996085954        6.5869085343
  H         8.4779338116        7.4074985857        5.7168833541
  H         9.4841157022        7.6965437642        4.2658853505
  H         7.7058035264        7.8977591695        4.1806950029
  H         6.6270191288        4.3782127524        4.4858449065
  H         6.1568249312        6.1092283607        4.3088657477
  H         6.8423735322        5.5019514482        5.8629888531
  H         8.1054690092        4.5321759454        2.4453360988
  H         9.1981500128        5.9229235959        2.1830928484
  H         7.4216198734        6.1839597060        2.2776110750
  H        15.4584535622        6.6638857952        2.7998170534
  H        16.6414039759        7.2192832188        4.0139839789
  H        15.0726143694        8.0857508808        3.8386936507
  H        16.9370225644        5.8774150534        5.5977365847
  H        15.8435123451        4.4721254075        5.7859875278
  H        15.6556865131        5.8980513900        6.8534573182
  S        17.8939667657        4.4008018391        2.4818027369
  N        11.8714529632        1.6165740999        1.7760119680
  C        17.4753694004        2.9104000490        1.8154681478
  C        18.5788992426        2.0040554192        1.2086950361
  C        16.0563045790        2.5097915838        1.8015801985
  C        15.4694245984        1.6453266389        0.8256645909
  C        14.1014987942        1.3626249734        0.8002356409
  C        13.2150037889        1.8967809675        1.7908428447
  C        13.7939844192        2.7393762639        2.7978968604
  C        15.1551092129        3.0395166729        2.7790153236
  C        18.3599944423        0.5162321670        1.5863216516
  C        19.9829358074        2.3858514029        1.7303453469
  C        18.6101971555        2.2008562621       -0.3345375992
  C        11.3186376284        0.7114493066        0.7702724678
  C        10.9800636106        2.2179547886        2.7655336957
  H        16.0829265453        1.2268853040        0.0192912167
  H        13.7080690999        0.7332616772       -0.0076612724
  H        13.1725312869        3.1559860392        3.6014084410
  H        15.5700195241        3.7005461976        3.5524137275
  H        18.4032115238        0.3924638169        2.6883763851
  H        17.3959171140        0.1040553953        1.2381096674
  H        19.1743069654       -0.0970801231        1.1514686475
  H        20.2519047633        3.4234001245        1.4569379137
  H        20.7231378888        1.6928607292        1.2791677371
  H        20.0385116135        2.2992902292        2.8340381563
  H        18.7742595933        3.2693620325       -0.5822171073
  H        17.6825466070        1.8785309560       -0.8459782431
  H        19.4589436927        1.6181003172       -0.7504636425
  H        11.4297127655        1.1255619742       -0.2544576982
  H        10.2386051686        0.5856476396        0.9582336205
  H        11.8062734635       -0.2868854560        0.8003851784
  H         9.9395156511        1.9268310896        2.5422114360
  H        11.0367962782        3.3261767570        2.7496935845
  H        11.2197306225        1.8868236136        3.7994641904
  S        22.4252857460        8.3066230127        5.5007285521
  N        28.4461983084        5.5098348212        4.8324868691
  C        22.8438063318        6.8125929792        4.8426135034
  C        21.7409210562        5.9048848859        4.2368107189
  C        24.2623522055        6.4101957329        4.8349960480
  C        24.8525924721        5.5437931418        3.8627576392
  C        26.2204222733        5.2593030756        3.8440540953
  C        27.1027964875        5.7934663851        4.8385637355
  C        26.5204562938        6.6383938664        5.8412718904
  C        25.1597359138        6.9399413961        5.8159737631
  C        21.9603790598        4.4173314647        4.6147707228
  C        20.3369102089        6.2861162094        4.7591445034
  C        21.7099352452        6.1010263432        2.6934790228
  C        29.0026988550        4.6128997539        3.8212100113
  C        29.3370891552        6.1210836929        5.8159756764
  H        24.2418953435        5.1247943765        3.0543694410
  H        26.6163239157        4.6288372357        3.0381540674
  H        27.1390113582        7.0551881777        6.6468055100
  H        24.7419451216        7.6017153975        6.5870298786
  H        21.9178580744        4.2941260633        5.7169084618
  H        22.9241552377        4.0050226482        4.2660061245
  H        21.1458546520        3.8038059082        4.1806742299
  H        20.0671813450        7.3234599733        4.4857981284
  H        19.5968598940        5.5924726820        4.3088295538
  H        20.2824631433        6.1997176745        5.8629469412
  H        21.5455678185        7.1693646806        2.4452699341
  H        22.6382016008        5.7785584885        2.1830427246
  H        20.8616502467        5.5175971820        2.2775937254
  H        28.8986979023        5.0374486986        2.7999195638
  H        30.0814037280        4.4817734589        4.0142438399
  H        28.5124124812        3.6156485260        3.8386597500
  H        30.3770622796        5.8234900858        5.5979906597
  H        29.2838688842        7.2291496905        5.7858379986
  H        29.0954835600        5.8034930626        6.8535181056
  S         4.4540004337       -0.5004374920        2.4817679411
  N        -1.5686852961        2.2839222752        1.7760904672
  C         4.0353130764        0.9899982124        1.8155077048
  C         5.1388812817        1.8963740856        1.2087044583
  C         2.6163372716        1.3906310844        1.8016301449
  C         2.0294167482        2.2551221946        0.8256657625
  C         0.6614576079        2.5377558463        0.8002082823
  C        -0.2247868950        2.0035735864        1.7908592701
  C         0.3539158090        1.1609489754        2.7979946487
  C         1.7150926471        0.8608353468        2.7791408925
  C         4.9199825074        3.3841890739        1.5863657256
  C         6.5429378625        1.5145691945        1.7303096978
  C         5.1701775525        1.6996456698       -0.3345413918
  C        -2.1212962807        3.1890219386        0.7703352106
  C        -2.4599154162        1.6825442203        2.7656116338
  H         2.6429420017        2.6736045165        0.0192474306
  H         0.2679749225        3.1670332371       -0.0077878881
  H        -0.2674775217        0.7443387356        3.6015175316
  H         2.1300403954        0.1997952458        3.5525150507
  H         4.9633016436        3.5079475428        2.6884084590
  H         3.9558504592        3.7963390878        1.2382960184
  H         5.7342017963        3.9975860424        1.1514419835
  H         6.8118237610        0.4770023247        1.4568964875
  H         7.2831730864        2.2075497822        1.2791430731
  H         6.5984866282        1.6010841825        2.8340138502
  H         5.3341829823        0.6311469260       -0.5822541322
  H         4.2425410988        2.0220140793       -0.8459793536
  H         6.0189439695        2.2823796851       -0.7504758125
  H        -2.0101241770        2.7749498573       -0.2543579360
  H        -3.2014527939        3.3147299522        0.9582157895
  H        -1.6337628471        4.1873571431        0.8004982410
  H        -3.5005357069        1.9737282730        2.5422876497
  H        -2.4032224351        0.5743536048        2.7497656016
  H        -2.2202786099        2.0136306751        3.7995294204
  S        35.8650762732        3.3948698642        5.5008273347
  N        41.8862054304        6.1915124978        4.8324320558
  C        36.2837668455        4.8888920453        4.8427212320
  C        35.1808606344        5.7966685777        4.2368685430
  C        37.7023255821        5.2912295724        4.8349920431
  C        38.2925448969        6.1575806753        3.8625618273
  C        39.6604404720        6.4420210733        3.8438208449
  C        40.5426535520        5.9078058473        4.8384298048
  C        39.9605149470        5.0628244648        5.8411604184
  C        38.5997040020        4.7613375869        5.8159798397
  C        35.4003741798        7.2842455559        4.6147310248
  C        33.7767982357        5.4155606696        4.7591824271
  C        35.1498751137        5.6005338824        2.6935304136
  C        42.4427457678        7.0883655328        3.8211387280
  C        42.7770780300        5.5802070987        5.8158839674
  H        37.6818691985        6.5765431271        3.0540903829
  H        40.0564052806        7.0724479128        3.0377928606
  H        40.5790702953        4.6458668547        6.6467016789
  H        38.1819154295        4.0995423440        6.5870457667
  H        35.3579658401        7.4074906655        5.7168523666
  H        36.3641131085        7.6965381164        4.2658971313
  H        34.5858341295        7.8977992427        4.1806918184
  H        33.5070686763        4.3782100552        4.4858502553
  H        33.0367998918        6.1092717016        4.3088551168
  H        33.7224300069        5.5019411693        5.8629862661
  H        34.9854897345        4.5322028407        2.4453446223
  H        36.0781568564        5.9229114494        2.1831081883
  H        34.3016440885        6.1839798439        2.2775613920
  H        42.3384463912        6.6639121310        2.7998518530
  H        43.5215012384        7.2192830927        4.0139774463
  H        41.9526275976        8.0856865330        3.8386784175
  H        43.8171237128        5.8774185193        5.5977202430
  H        42.7234870456        4.4721629203        5.7860156583
  H        42.5357102863        5.8980263628        6.8534037202
  S        44.7740583913        4.4009137029        2.4818022657
  N        38.7513478653        1.6165380095        1.7760121872
  C        44.3553243039        2.9104638629        1.8155518239
  C        45.4589366426        2.0040848508        1.2087137467
  C        42.9363430398        2.5097898484        1.8016147466
  C        42.3494917878        1.6452494296        0.8255582079
  C        40.9814912399        1.3625304105        0.8001324451
  C        40.0953140538        1.8968123527        1.7908124905
  C        40.6739030902        2.7394126911        2.7979960310
  C        42.0351300595        3.0395903755        2.7791782066
  C        45.2400178679        0.5162481070        1.5862998902
  C        46.8630109035        2.3858191853        1.7303272817
  C        45.4902347102        2.2008253068       -0.3345346054
  C        38.1986784414        0.7114597999        0.7702796379
  C        37.8601073495        2.2179508862        2.7655244673
  H        42.9629965109        1.2268023847        0.0190983704
  H        40.5880197943        0.7331221137       -0.0078581400
  H        40.0525204881        3.1560200940        3.6016159262
  H        42.4500515071        3.7006377899        3.5525774499
  H        45.2831834245        0.3924905487        2.6883350867
  H        44.2759558430        0.1040732497        1.2381282955
  H        46.0542989411       -0.0971364151        1.1514759561
  H        47.1318893615        3.4233989805        1.4569478865
  H        47.6032070838        1.6928052129        1.2791450578
  H        46.9184836363        2.2992995677        2.8340269028
  H        45.6542551775        3.2693257701       -0.5822136870
  H        44.5625980751        1.8785346111       -0.8459684645
  H        46.3389667577        1.6180968093       -0.7505304286
  H        38.3097700783        1.1255462228       -0.2544137624
  H        37.1185666193        0.5856394232        0.9582187678
  H        38.6863022532       -0.2868312317        0.8003585833
  H        36.8194702415        1.9268167669        2.5422286530
  H        37.9168515256        3.3261297275        2.7497056349
  H        38.0997611127        1.8868662992        3.7994314992
  S        49.3052372502        8.3067025443        5.5007106735
  N        55.3260822244        5.5098402551        4.8324904978
  C        49.7238093623        6.8126442214        4.8426603548
  C        48.6209035000        5.9048956246        4.2368190948
  C        51.1424095747        6.4101915330        4.8350142321
  C        51.7325420890        5.5437684400        3.8626979667
  C        53.1004137960        5.2592603175        3.8439965252
  C        53.9828047652        5.7934483953        4.8385563715
  C        53.4004916780        6.6383990504        5.8413105483
  C        52.0396991316        6.9399973413        5.8160498704
  C        48.8403901016        4.4173346390        4.6147543124
  C        47.2168732767        6.2860906031        4.7591484864
  C        48.5899234058        6.1010002236        2.6934755745
  C        55.8827651896        4.6129076521        3.8212378937
  C        56.2171307708        6.1210522153        5.8159591553
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  H         7.4216187053       13.9849610301        8.3376184374
  H        15.4584541246       14.4648861380        8.8598177954
  H        16.6414056869       15.0202808208       10.0739880990
  H        15.0726149635       15.8867494974        9.8986947375
  H        16.9370221999       13.6784173046       11.6577312489
  H        15.8435097736       12.2731273012       11.8459876658
  H        15.6556852782       13.6990531892       12.9134529254
  S        17.8939692021       12.2018053432        8.5418038314
  N        11.8714699786        9.4175752619        7.8360096630
  C        17.4753718027       10.7114016040        7.8754691809
  C        18.5788978778        9.8050576211        7.2686973382
  C        16.0562941062       10.3107988021        7.8615905013
  C        15.4694388149        9.4463258094        6.8856577457
  C        14.1014912911        9.1636197207        6.8602281693
  C        13.2149924202        9.6977787991        7.8508416352
  C        13.7939947031       10.5403811151        8.8578982323
  C        15.1551041327       10.8405084609        8.8390049772
  C        18.3599946065        8.3172335514        7.6463190341
  C        19.9829361674       10.1868499848        7.7903429494
  C        18.6101970134       10.0018548483        5.7254645456
  C        11.3186299962        8.5124492238        6.8302753788
  C        10.9800543237       10.0189521214        8.8255328767
  H        16.0829226982        9.0278848336        6.0792925963
  H        13.7080666587        8.5342595452        6.0523337537
  H        13.1725247401       10.9569879582        9.6614159430
  H        15.5700213257       11.5015524781        9.6124225514
  H        18.4032099774        8.1934632806        8.7483727491
  H        17.3959184563        7.9050562227        7.2981106330
  H        19.1743063551        7.7039176693        7.2114678098
  H        20.2519048729       11.2243995127        7.5169378016
  H        20.7231399834        9.4938599748        7.3391665889
  H        20.0385119309       10.1002917627        8.8940365985
  H        18.7742580736       11.0703597739        5.4777826870
  H        17.6825471860        9.6795333067        5.2140218383
  H        19.4589425333        9.4191010287        5.3095330223
  H        11.4297132126        8.9265604650        5.8055425883
  H        10.2386049737        8.3866466112        7.0182305572
  H        11.8062721801        7.5141138250        6.8603852325
  H         9.9395143880        9.7278336303        8.6022126167
  H        11.0367955154       11.1271762853        8.8096957966
  H        11.2197275859        9.6878228068        9.8594656750
  S        22.4252852272       16.1076232000       11.5607287650
  N        28.4462124818       13.3108334217       10.8924883591
  C        22.8438097307       14.6135932224       10.9026147029
  C        21.7409201343       13.7058840954       10.2968094914
  C        24.2623447811       14.2111926686       10.8949901748
  C        24.8526005557       13.3447929263        9.9227600582
  C        26.2204202156       13.0603052034        9.9040559359
  C        27.1027840885       13.5944691528       10.8985642499
  C        26.5204668492       14.4393901831       11.9012715248
  C        25.1597328712       14.7409474971       11.8759818113
  C        21.9603801193       12.2183310130       10.6747710061
  C        20.3369096856       14.0871171320       10.8191452569
  C        21.7099353711       13.9020278398        8.7534776771
  C        29.0026929064       12.4138999353        9.8812087112
  C        29.3370826030       13.9220859812       11.8759761989
  H        24.2418934425       12.9257956457        9.1143669423
  H        26.6163230337       12.4298378782        9.0981555749
  H        27.1390067853       14.8561873373       12.7068020058
  H        24.7419459193       15.4027108984       12.6470240395
  H        21.9178579414       12.0951263820       11.7769083767
  H        22.9241557481       11.8060231252       10.3260044978
  H        21.1458536891       11.6048065193       10.2406730678
  H        20.0671811471       15.1244604428       10.5457978341
  H        19.5968602955       13.3934716726       10.3688296346
  H        20.2824641098       14.0007180366       11.9229480516
  H        21.5455670856       14.9703658065        8.5052701110
  H        22.6382019371       13.5795583750        8.2430423176
  H        20.8616489954       13.3185970791        8.3375942072
  H        28.8986985370       12.8384495166        8.8599200331
  H        30.0814042837       12.2827740245       10.0742464753
  H        28.5124121467       11.4166493526        9.8986600022
  H        30.3770623060       13.6244890009       11.6579891923
  H        29.2838681514       15.0301505454       11.8458364905
  H        29.0954826982       13.6044939677       12.9135173002
  S         4.4539972296        7.3005688504        8.5417659492
  N        -1.5686864110       10.0849227841        7.8360904016
  C         4.0353138640        8.7910016943        7.8755023859
  C         5.1388815672        9.6973749309        7.2687025007
  C         2.6163391108        9.1916317795        7.8616265773
  C         2.0294130042       10.0561198281        6.8856677733
  C         0.6614600284       10.3387523305        6.8602136556
  C        -0.2247894884        9.8045741512        7.8508617275
  C         0.3539185439        8.9619506720        8.8579925761
  C         1.7150953092        8.6618348464        8.8391384740
  C         4.9199813263       11.1851893458        7.6463675771
  C         6.5429363886        9.3155680627        7.7903105299
  C         5.1701767371        9.5006439882        5.7254566317
  C        -2.1212963336       10.9900223373        6.8303350236
  C        -2.4599142267        9.4835439751        8.8256116600
  H         2.6429424256       10.4746028000        6.0792494631
  H         0.2679778590       10.9680281291        6.0522177789
  H        -0.2674756620        8.5453400269        9.6615110727
  H         2.1300397602        8.0007958168        9.6125125202
  H         4.9633027651       11.3089478539        8.7484112411
  H         3.9558490713       11.5973394374        7.2982953191
  H         5.7342008095       11.7985834888        7.2114424992
  H         6.8118239326        8.2780015481        7.5168946157
  H         7.2831703366       10.0085481039        7.3391447132
  H         6.5984869504        9.4020850105        8.8940140943
  H         5.3341844805        8.4321440674        5.4777456498
  H         4.2425400509        9.8230148246        5.2140202475
  H         6.0189430847       10.0833798964        5.3095271031
  H        -2.0101242978       10.5759503658        5.8056415525
  H        -3.2014525478       11.1157293295        7.0182158986
  H        -1.6337631756       11.9883579996        6.8604990269
  H        -3.5005343774        9.7747268600        8.6022864409
  H        -2.4032209807        8.3753541962        8.8097665139
  H        -2.2202789310        9.8146322092        9.8595283625
  S        35.8650756999       11.1958710019       11.5608292339
  N        41.8862079498       13.9925129395       10.8924311739
  C        36.2837677914       12.6898925359       10.9027211747
  C        35.1808608516       13.5976688559       10.2968682099
  C        37.7023243533       13.0922286601       10.8949925525
  C        38.2925452853       13.9585814045        9.9225596038
  C        39.6604411904       14.2430201369        9.9038201919
  C        40.5426536508       13.7088045316       10.8984300415
  C        39.9605146716       12.8638250028       11.9011585686
  C        38.5997044877       12.5623379791       11.8759797011
  C        35.4003746802       15.0852463264       10.6747304816
  C        33.7767979679       13.2165609070       10.8191821030
  C        35.1498755589       13.4015330548        8.7535295551
  C        42.4427448481       14.8893650686        9.8811388152
  C        42.7770770292       13.3812065308       11.8758838712
  H        37.6818691979       14.3775419541        9.1140910377
  H        40.0564035196       14.8734453024        9.0977934487
  H        40.5790689947       12.4468668540       12.7066995637
  H        38.1819145446       11.9005432055       12.6470459444
  H        35.3579653774       15.2084911703       11.7768520890
  H        36.3641141129       15.4975378531       10.3258960807
  H        34.5858341228       15.6987988366       10.2406902553
  H        33.5070683836       12.1792101697       10.5458500398
  H        33.0368001521       13.9102720587       10.3688542469
  H        33.7224299356       13.3029419394       11.9229867958
  H        34.9854896223       12.3332017299        8.5053449405
  H        36.0781585373       13.7239107743        8.2431082116
  H        34.3016442976       13.9849797443        8.3375614738
  H        42.3384461335       14.4649131683        8.8598520849
  H        43.5215014486       15.0202830266       10.0739768887
  H        41.9526279795       15.8866858953        9.8986781309
  H        43.8171244939       13.6784179259       11.6577192108
  H        42.7234861238       12.2731635711       11.8460166240
  H        42.5357107906       13.6990267199       12.9134024852
  S        44.7740565294       12.2019119638        8.5418010489
  N        38.7513468905        9.4175379445        7.8360119439
  C        44.3553244275       10.7114628928        7.8755495507
  C        45.4589367250        9.8050848653        7.2687127509
  C        42.9363438829       10.3107908521        7.8616141731
  C        42.3494904382        9.4462499739        6.8855579044
  C        40.9814911017        9.1635317809        6.8601342606
  C        40.0953130013        9.6978121493        7.8508129233
  C        40.6739046582       10.5404124165        8.8579960674
  C        42.0351292933       10.8405899023        8.8391769053
  C        45.2400167785        8.3172487243        7.6462999235
  C        46.8630096912       10.1868202248        7.7903275355
  C        45.4902341359       10.0018265625        5.7254646346
  C        38.1986785744        8.5124595490        6.8302792283
  C        37.8601076287       10.0189510831        8.8255245985
  H        42.9629953693        9.0278039033        6.0790998348
  H        40.5880199544        8.5341238445        6.0521435313
  H        40.0525200577       10.9570194253        9.6616147597
  H        42.4500505465       11.5016374483        9.6125766876
  H        45.2831828335        8.1934905421        8.7483353174
  H        44.2759555251        7.9050737601        7.2981273069
  H        46.0542979304        7.7038645809        7.2114759367
  H        47.1318891586       11.2243993595        7.5169474500
  H        47.6032058341        9.4938063868        7.3391462948
  H        46.9184831268       10.1002999126        8.8940268798
  H        45.6542554272       11.0703272167        5.4777861263
  H        44.5625976656        9.6795353894        5.2140313002
  H        46.3389659083        9.4190972037        5.3094700255
  H        38.3097698305        8.9265462396        5.8055858190
  H        37.1185661462        8.3866399120        7.0182189334
  H        38.6863017400        7.5141680912        6.8603591944
  H        36.8194704710        9.7278175985        8.6022278322
  H        37.9168520265       11.1271298706        8.8097058293
  H        38.0997604725        9.6878652269        9.8594313650
  S        49.3052334524       16.1077069504       11.5607126449
  N        55.3260752163       13.3108419619       10.8924909110
  C        49.7238071468       14.6136469591       10.9026652657
  C        48.6209034063       13.7058965306       10.2968201851
  C        51.1424130744       14.2111908084       10.8950150059
  C        51.7325385553       13.3447697313        9.9227000484
  C        53.1004134901       13.0602568644        9.9039920532
  C        53.9828028087       13.5944469395       10.8985538640
  C        53.4004934363       14.4394008167       11.9013139733
  C        52.0396993238       14.7409970858       11.8760498526
  C        48.8403884748       12.2183352991       10.6747518386
  C        47.2168720534       14.0870892562       10.8191466571
  C        48.5899223652       13.9019987524        8.7534774089
  C        55.8827670672       12.4139069865        9.8812376773
  C        56.2171338485       13.9220518548       11.8759587308
  H        51.1218670421       12.9257660345        9.1142544922
  H        53.4963677482       12.4297264855        9.0980128389
  H        54.0190278406       14.8562080010       12.7069764468
  H        51.6219355819       15.4027761455       12.6471158048
  H        48.7979080441       12.0951499975       11.7768767701
  H        49.8041643190       11.8060459572       10.3260248339
  H        48.0258947607       11.6047600517       10.2406717353
  H        46.9472019709       15.1244495235       10.5458026270
  H        46.4768387250       13.3934188505       10.3688274050
  H        47.1625146737       14.0007252419       11.9229434687
  H        48.4255809381       14.9703369905        8.5052701808
  H        49.5181752018       13.5795655828        8.2430485867
  H        47.7416503745       13.3185974470        8.3375428058
  H        55.7786976794       12.8384486898        8.8599376733
  H        56.9613815985       12.2827372327       10.0742149410
  H        55.3924121958       11.4166565633        9.8986337518
  H        57.2570540403       13.6245056572       11.6580661590
  H        56.1638790095       15.0301312503       11.8458383967
  H        55.9754726630       13.6045280034       12.9135323166
  S        31.3340098461        7.3005723137        8.5417600997
  N        25.3114842086       10.0848791556        7.8360788623
  C        30.9153550130        8.7910070110        7.8755114648
  C        32.0189098639        9.6973888384        7.2687051285
  C        29.4963084453        9.1916404440        7.8616440701
  C        28.9094537736       10.0561251862        6.8856639400
  C        27.5414738747       10.3387463194        6.8602251016
  C        26.6550439306        9.8045994102        7.8508745695
  C        27.2339621135        8.9619673792        8.8579732701
  C        28.5951252466        8.6618322275        8.8391258999
  C        31.8000016248       11.1852048214        7.6463694847
  C        33.4229626531        9.3155757415        7.7903152979
  C        32.0501882009        9.5006569034        5.7254536129
  C        24.7586561661       10.9900068014        6.8303481422
  C        24.4200447190        9.4835510705        8.8255941435
  H        29.5229377775       10.4745944647        6.0792824954
  H        27.1479949098       10.9680353841        6.0522129492
  H        26.6125426674        8.5453282857        9.6615421012
  H        29.0100480410        8.0007965047        9.6125035474
  H        31.8433138377       11.3089432147        8.7484122488
  H        30.8358681593       11.5973430391        7.2983017447
  H        32.6142178072       11.7985835735        7.2114405689
  H        33.6918303521        8.2780082089        7.5168886043
  H        34.1631693848       10.0085581658        7.3391256562
  H        33.4785027678        9.4020960099        8.8940061468
  H        32.2142062550        8.4321543455        5.4777511503
  H        31.1225482854        9.8230079602        5.2140367917
  H        32.8989399244       10.0833914038        5.3095252756
  H        24.8698813240       10.5759400635        5.8056314363
  H        23.6786147359       11.1157389094        7.0181854346
  H        25.2462393602       11.9883683785        6.8605013166
  H        23.3795075629        9.7746757816        8.6023053996
  H        24.4767569902        8.3753395823        8.8097661709
  H        24.6596934061        9.8146315072        9.8595417808
    1088
 i =       46, E =     -3369.1978964027
  S         8.9851182763        3.3949469034        5.5008279285
  N        15.0059827579        6.1914774986        4.8324299838
  C         9.4036726090        4.8889351884        4.8426587317
  C         8.3008545961        5.7966904989        4.2368544127
  C        10.8223639213        5.2912273931        4.8349700903
  C        11.4125477735        6.1575041671        3.8626622153
  C        12.7803874769        6.4419639193        3.8438999174
  C        13.6629538321        5.9078605159        4.8384646259
  C        13.0804079989        5.0628677424        5.8410895029
  C        11.7196680649        4.7614007097        5.8158290464
  C         8.5203665279        7.2842544473        4.6147467177
  C         6.8968219873        5.4155392467        4.7591948499
  C         8.2698721827        5.6005143282        2.6935287203
  C        15.5627652849        7.0883747860        3.8211422978
  C        15.8970923680        5.5802140650        5.8158975147
  H        10.8018911395        6.5764678887        3.0542545558
  H        13.1763340894        7.0723666019        3.0379545126
  H        13.6990348120        4.6459135689        6.6465599613
  H        11.3019107730        4.0996085954        6.5869085343
  H         8.4779338116        7.4074985857        5.7168833541
  H         9.4841157022        7.6965437642        4.2658853505
  H         7.7058035264        7.8977591695        4.1806950029
  H         6.6270191288        4.3782127524        4.4858449065
  H         6.1568249312        6.1092283607        4.3088657477
  H         6.8423735322        5.5019514482        5.8629888531
  H         8.1054690092        4.5321759454        2.4453360988
  H         9.1981500128        5.9229235959        2.1830928484
  H         7.4216198734        6.1839597060        2.2776110750
  H        15.4584535622        6.6638857952        2.7998170534
  H        16.6414039759        7.2192832188        4.0139839789
  H        15.0726143694        8.0857508808        3.8386936507
  H        16.9370225644        5.8774150534        5.5977365847
  H        15.8435123451        4.4721254075        5.7859875278
  H        15.6556865131        5.8980513900        6.8534573182
  S        17.8939667657        4.4008018391        2.4818027369
  N        11.8714529632        1.6165740999        1.7760119680
  C        17.4753694004        2.9104000490        1.8154681478
  C        18.5788992426        2.0040554192        1.2086950361
  C        16.0563045790        2.5097915838        1.8015801985
  C        15.4694245984        1.6453266389        0.8256645909
  C        14.1014987942        1.3626249734        0.8002356409
  C        13.2150037889        1.8967809675        1.7908428447
  C        13.7939844192        2.7393762639        2.7978968604
  C        15.1551092129        3.0395166729        2.7790153236
  C        18.3599944423        0.5162321670        1.5863216516
  C        19.9829358074        2.3858514029        1.7303453469
  C        18.6101971555        2.2008562621       -0.3345375992
  C        11.3186376284        0.7114493066        0.7702724678
  C        10.9800636106        2.2179547886        2.7655336957
  H        16.0829265453        1.2268853040        0.0192912167
  H        13.7080690999        0.7332616772       -0.0076612724
  H        13.1725312869        3.1559860392        3.6014084410
  H        15.5700195241        3.7005461976        3.5524137275
  H        18.4032115238        0.3924638169        2.6883763851
  H        17.3959171140        0.1040553953        1.2381096674
  H        19.1743069654       -0.0970801231        1.1514686475
  H        20.2519047633        3.4234001245        1.4569379137
  H        20.7231378888        1.6928607292        1.2791677371
  H        20.0385116135        2.2992902292        2.8340381563
  H        18.7742595933        3.2693620325       -0.5822171073
  H        17.6825466070        1.8785309560       -0.8459782431
  H        19.4589436927        1.6181003172       -0.7504636425
  H        11.4297127655        1.1255619742       -0.2544576982
  H        10.2386051686        0.5856476396        0.9582336205
  H        11.8062734635       -0.2868854560        0.8003851784
  H         9.9395156511        1.9268310896        2.5422114360
  H        11.0367962782        3.3261767570        2.7496935845
  H        11.2197306225        1.8868236136        3.7994641904
  S        22.4252857460        8.3066230127        5.5007285521
  N        28.4461983084        5.5098348212        4.8324868691
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  C        45.4902341359       10.0018265625        5.7254646346
  C        38.1986785744        8.5124595490        6.8302792283
  C        37.8601076287       10.0189510831        8.8255245985
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  H        46.0542979304        7.7038645809        7.2114759367
  H        47.1318891586       11.2243993595        7.5169474500
  H        47.6032058341        9.4938063868        7.3391462948
  H        46.9184831268       10.1002999126        8.8940268798
  H        45.6542554272       11.0703272167        5.4777861263
  H        44.5625976656        9.6795353894        5.2140313002
  H        46.3389659083        9.4190972037        5.3094700255
  H        38.3097698305        8.9265462396        5.8055858190
  H        37.1185661462        8.3866399120        7.0182189334
  H        38.6863017400        7.5141680912        6.8603591944
  H        36.8194704710        9.7278175985        8.6022278322
  H        37.9168520265       11.1271298706        8.8097058293
  H        38.0997604725        9.6878652269        9.8594313650
  S        49.3052334524       16.1077069504       11.5607126449
  N        55.3260752163       13.3108419619       10.8924909110
  C        49.7238071468       14.6136469591       10.9026652657
  C        48.6209034063       13.7058965306       10.2968201851
  C        51.1424130744       14.2111908084       10.8950150059
  C        51.7325385553       13.3447697313        9.9227000484
  C        53.1004134901       13.0602568644        9.9039920532
  C        53.9828028087       13.5944469395       10.8985538640
  C        53.4004934363       14.4394008167       11.9013139733
  C        52.0396993238       14.7409970858       11.8760498526
  C        48.8403884748       12.2183352991       10.6747518386
  C        47.2168720534       14.0870892562       10.8191466571
  C        48.5899223652       13.9019987524        8.7534774089
  C        55.8827670672       12.4139069865        9.8812376773
  C        56.2171338485       13.9220518548       11.8759587308
  H        51.1218670421       12.9257660345        9.1142544922
  H        53.4963677482       12.4297264855        9.0980128389
  H        54.0190278406       14.8562080010       12.7069764468
  H        51.6219355819       15.4027761455       12.6471158048
  H        48.7979080441       12.0951499975       11.7768767701
  H        49.8041643190       11.8060459572       10.3260248339
  H        48.0258947607       11.6047600517       10.2406717353
  H        46.9472019709       15.1244495235       10.5458026270
  H        46.4768387250       13.3934188505       10.3688274050
  H        47.1625146737       14.0007252419       11.9229434687
  H        48.4255809381       14.9703369905        8.5052701808
  H        49.5181752018       13.5795655828        8.2430485867
  H        47.7416503745       13.3185974470        8.3375428058
  H        55.7786976794       12.8384486898        8.8599376733
  H        56.9613815985       12.2827372327       10.0742149410
  H        55.3924121958       11.4166565633        9.8986337518
  H        57.2570540403       13.6245056572       11.6580661590
  H        56.1638790095       15.0301312503       11.8458383967
  H        55.9754726630       13.6045280034       12.9135323166
  S        31.3340098461        7.3005723137        8.5417600997
  N        25.3114842086       10.0848791556        7.8360788623
  C        30.9153550130        8.7910070110        7.8755114648
  C        32.0189098639        9.6973888384        7.2687051285
  C        29.4963084453        9.1916404440        7.8616440701
  C        28.9094537736       10.0561251862        6.8856639400
  C        27.5414738747       10.3387463194        6.8602251016
  C        26.6550439306        9.8045994102        7.8508745695
  C        27.2339621135        8.9619673792        8.8579732701
  C        28.5951252466        8.6618322275        8.8391258999
  C        31.8000016248       11.1852048214        7.6463694847
  C        33.4229626531        9.3155757415        7.7903152979
  C        32.0501882009        9.5006569034        5.7254536129
  C        24.7586561661       10.9900068014        6.8303481422
  C        24.4200447190        9.4835510705        8.8255941435
  H        29.5229377775       10.4745944647        6.0792824954
  H        27.1479949098       10.9680353841        6.0522129492
  H        26.6125426674        8.5453282857        9.6615421012
  H        29.0100480410        8.0007965047        9.6125035474
  H        31.8433138377       11.3089432147        8.7484122488
  H        30.8358681593       11.5973430391        7.2983017447
  H        32.6142178072       11.7985835735        7.2114405689
  H        33.6918303521        8.2780082089        7.5168886043
  H        34.1631693848       10.0085581658        7.3391256562
  H        33.4785027678        9.4020960099        8.8940061468
  H        32.2142062550        8.4321543455        5.4777511503
  H        31.1225482854        9.8230079602        5.2140367917
  H        32.8989399244       10.0833914038        5.3095252756
  H        24.8698813240       10.5759400635        5.8056314363
  H        23.6786147359       11.1157389094        7.0181854346
  H        25.2462393602       11.9883683785        6.8605013166
  H        23.3795075629        9.7746757816        8.6023053996
  H        24.4767569902        8.3753395823        8.8097661709
  H        24.6596934061        9.8146315072        9.8595417808
