     644
 i =        1, E =     -3938.4845608344
  K         0.0225355996       13.2208463856       11.1575520985
  K         5.4306606205        9.6991396673       26.5540371558
  K         5.4757423189       21.1591471091       19.6354553137
  K        10.8838628978        1.7608566654        4.2389563510
  O         1.7717705889       13.5897437621       13.6287005892
  O         2.7826071757        9.5997414710       11.9295399935
  O         1.5695592122        4.6793221749       18.5737294817
  O        10.6230950750        7.9653919882       13.1746958236
  O         0.9056600635        6.3682234555       14.3920354412
  O         6.4107515874       11.3185232416       10.4617893158
  O         5.8567636538       12.7389231698       12.8015582216
  O         8.1732413569       13.4744190858       11.4941289163
  O         2.7960707756        2.3095214209       19.6001517178
  O         2.5167273599       11.8859281206       11.5079613322
  O         2.8793569538        7.1635573798       10.6928023808
  O         8.4979168753       13.2924367942       16.3312078687
  O        10.4517536730       10.6744770805       12.0416297441
  O         9.8747540222       13.5336606944       13.8233504582
  O         4.3859565177        5.4063084322       22.0971020579
  O         5.9906107936        7.6814676115       24.5438226413
  O         4.4722798664        2.6942884047       21.7103378503
  O         1.3247835057        2.4736577031       17.1971265838
  O         5.9268605227       14.6659610832       14.1114900375
  O        10.4875209482        5.5165072671       17.7248259455
  O         4.5353561193        9.3767955238        9.7508493464
  O         7.5197569881        8.3952414718       22.9612533263
  O         2.0436474446        5.3982815958       22.1506725414
  O         1.4873386859        5.0011767313       12.1830820317
  O         9.1288864628       11.7425453257       20.5213949553
  O         6.8309139311        4.2525894556       22.5178639493
  O         8.0993314516       11.9859715941       22.5906091961
  O         9.0927638403       14.5609596425       18.1927771337
  O         1.0658572297        3.4989832669       14.5328470260
  O         6.0177385601       11.2915813366       24.4396739246
  O         0.0653211551       12.1597346483       16.2153656205
  O         9.0213091907        6.0567552650       23.4106512894
  O         0.5047852283       10.7708533060       21.7195090213
  O        10.4229288266        8.6976670184       23.1874373928
  O         3.4845618538        8.6693886577       24.6716936107
  O        10.3396494081        6.2006910073       20.8694657438
  O         0.2712527260       11.0679863285       18.8787299813
  O        10.0886096965        8.2999154293       17.7673791264
  O         4.4360395219       14.4491944832       16.5090894281
  O         9.0699061889       15.2458505609       20.9106760288
  O         3.6806375637        9.3304398502       29.0248818418
  O         2.6698903629       13.3201757958       27.3280827924
  O         3.8822732996       18.2404983381        3.1786839530
  O         5.7367577357       14.9549962562       28.5723123677
  O         4.5450836767       16.5516277401       29.7902089812
  O         9.9474544281       11.6019852579       25.8587782757
  O        10.5032906833       10.1810955631       28.1959698499
  O         8.1838391814        9.4454462796       26.8893555995
  O         2.6581870464       20.6101212874        4.2013550486
  O         2.9342385428       11.0338777947       26.9061882047
  O         2.5732516412       15.7570178056       26.0907096671
  O         7.8596477681        9.6275280333        0.9335985028
  O         5.9057743333       12.2457986313       27.4367181997
  O         6.4837528572        9.3863543143       29.2225555244
  O         1.0656407472       17.5139830974        6.7026323969
  O        10.3679307326       15.2386048662        9.1457580638
  O         0.9804650897       20.2250200879        6.3140158890
  O         4.1279797832       20.4464997800        1.7999959355
  O        10.4318982682        8.2542722843       29.5069368489
  O         5.8736014057       17.4032065540        2.3264270577
  O         0.9157084352       13.5432589310       25.1445799115
  O         8.8385531794       14.5245491769        7.5630044278
  O         3.4077136829       17.5215567762        6.7524100559
  O         3.9674837430       17.9187519378       27.5806170652
  O         7.2289514355       11.1777721380        5.1239307517
  O         9.5272490988       18.6672110980        7.1234751482
  O         8.2590661808       10.9339336389        7.1954867941
  O         7.2688698380        8.3585955899        2.7969960847
  O         4.3845944167       19.4211447123       29.9304931442
  O        10.3419451611       11.6285062270        9.0424561735
  O         5.3891859816       10.7603498707        0.8179812383
  O         7.3396551335       16.8634620110        8.0151122462
  O         4.9483845358       12.1493117381        6.3250761880
  O         5.9377020163       14.2227588007        7.7928413739
  O         1.9666150713       14.2507218043        9.2745666439
  O         6.0213147895       16.7193951141        5.4746769149
  O         5.1808159334       11.8521787211        3.4828202914
  O         6.2732285044       14.6198752212        2.3696050042
  O         1.0167201603        8.4709357592        1.1116483267
  O         7.2903447153        7.6742620222        5.5121855631
  O         7.2259190672       20.7900861470       17.1642731373
  O         8.2365055493        1.8600459648       18.8637606663
  O         7.0242259211        6.7804652240       12.2194136154
  O         5.1697469619        3.4947361557       17.6183915290
  O         6.3613337846        5.0917995445       16.4008291807
  O         0.9591859716        0.1415463302       20.3311240738
  O         0.4028603825       21.6412875512       17.9910286923
  O         2.7227355324       20.9055541706       19.2988791178
  O         8.2483570522        9.1502268260       11.1932466686
  O         7.9722175936       22.4940423622       19.2850526726
  O         8.3329692300        4.2967639724       20.1004067003
  O         3.0470153924       21.0876755152       14.4619035080
  O         5.0003823983        0.7856319321       18.7512379053
  O         4.4225249472       20.8464136831       16.9698303556
  O         9.8408600335        6.0538348266        8.6959176991
  O         0.5385771166        3.7784860089        6.2491510401
  O         9.9258616678        8.7653784259        9.0826412408
  O         6.7783321712        8.9864422314       13.5957744398
  O         0.4745225986       19.7144411801       16.6812944345
  O         5.0326560375        5.9433292266       13.0684949302
  O         9.9905371707        2.0831019626       21.0423439447
  O         2.0678591458        3.0646416493        7.8320616718
  O         7.4986275619        6.0615515235        8.6422271894
  O         6.9391931480        6.4589131977       18.6096570914
  O         3.6775651483       22.6376529932       10.2717002591
  O         1.3792769387        7.2072577589        8.2747496142
  O         2.6476024795       22.3939282374        8.2023266202
  O         3.6377256457       19.8188282470       12.6002020379
  O         6.5220125510        7.9610188804       16.2601558184
  O         0.5644621345        0.1684754162        6.3535186723
  O         5.5172714812       22.2204321897       14.5777662238
  O         3.5664753614        5.4030588404        7.3825126814
  O         5.9578158181        0.6892076326        9.0738337480
  O         4.9689447987        2.7625413923        7.6058684429
  O         8.9395595077        2.7906827976        6.1212387504
  O         4.8849825548        5.2592694557        9.9236405784
  O         5.7253033293        0.3920958484       11.9142746192
  O         4.6329772114        3.1599987461       13.0256893674
  O         9.8895985698       19.9308369829       14.2838282328
  O         3.6159275474       19.1344106874        9.8820356727
  O         9.1345483722        2.1293837609        1.7680940124
  O         8.1238134361       21.0596219324        3.4651989154
  O         9.3367436011       16.1392937113       27.6144842706
  O         0.2832269634       19.4252068769        2.2208418439
  O        10.0007244172       17.8284112093        1.0026574851
  O         4.4954083032       22.7780818817        4.9341548574
  O         5.0498557922        1.2790707125        2.5967210877
  O         2.7330013777        2.0145153737        3.9036241143
  O         8.1101698495       13.7696367873       26.5920359005
  O         8.3895753916        0.4260969447        3.8868296831
  O         8.0272036821       18.6233151566        4.7025224112
  O         2.4082718686        1.8325432270       29.8595308924
  O         0.4547896985       22.1343293237        3.3560900101
  O         1.0316448389        2.0737328103        1.5706410723
  O         6.5203080298       16.8661456950       24.0904082833
  O         4.9157033704       19.1413502588       21.6472315901
  O         6.4341861277       14.1546460043       24.4789600563
  O         9.5817098429       13.9335989248       28.9929331420
  O         4.9794925375        3.2060867205        1.2858993968
  O         0.4190452732       16.9766391871       28.4668723260
  O         6.3711973285       20.8366339011        5.6486271808
  O         3.3866284789       19.8553364112       23.2303220332
  O         8.8628103693       16.8582748743       24.0404986068
  O         9.4187760309       16.4613230523        3.2121074813
  O         1.7773777229        0.2824334253       25.6691621844
  O         4.0753644076       15.7126362111       23.6691282063
  O         2.8067711655        0.5259674487       23.5974422171
  O         1.8135319169        3.1011226872       27.9960414246
  O         9.8403341275       14.9588596019        0.8625130020
  O         4.8886284683       22.7515440138       21.7507486943
  O        10.8410012859        0.6998085159       29.9751755788
  O         1.8852939032       17.5163970953       22.7780192245
  O        10.4017889175       22.2307426454       24.4682608879
  O         0.4832384308       20.1574674935       23.0005378874
  O         7.4220643174       20.1293690674       21.5183418007
  O         0.5668525985       17.6605476914       25.3184112098
  O        10.6354385989       22.5278969161       27.3101869610
  O         0.8180654852       19.7600582763       28.4234059405
  O         6.4704428736        2.9890908774       29.6812632783
  O         1.8366152847        3.7860051711       25.2805599498
  H         7.1496876934       10.8807537431       10.9831061188
  H         2.1810033711        2.4237452100       18.8151473922
  H         3.5785715087        6.4753880406       10.8427181097
  H         4.6366170837        2.5515175186       22.6880721327
  H         1.4363021709        1.8873908823       16.3966263390
  H         3.6948973924        8.8426598978        9.6922107427
  H         1.9385238213        4.7598620214       11.3243866249
  H         7.3293183686        4.1484628995       21.6561855255
  H         1.0691440380        4.1031275590       13.7334951460
  H         6.5560184093       12.1090933158       24.5843258284
  H         0.1952670817       12.8285278091       15.4722642508
  H         9.0328804392        5.8273419898       22.4391761326
  H         0.7761629116       11.7189516002       21.5476600545
  H        10.0146116834        7.7810094239       23.1696343636
  H         9.9825708916        5.9212687076       19.9838708572
  H         1.1206020944       11.3998723270       18.4725190605
  H        10.9271045041        8.1620738356       18.2962751972
  H         7.2721577776       15.0955573516       19.9856398672
  H         4.0459862732       15.2487299459       16.9703447958
  H         9.3590887321       15.9221432563       20.2281592628
  H         1.0772574887        8.8722419232       11.1036000559
  H         4.1209883767       11.2570621172        9.4855082711
  H         0.8792765044        3.9627324985       20.3343826663
  H         3.5253966886       11.6264384730       13.2425810166
  H         5.3803167300       10.4097108123       11.9364250451
  H         1.3814280764        8.7932215242       14.0207087633
  H         8.1546763833       15.0379433908       12.6983739995
  H        10.6974273578        3.8167044669       18.6827455144
  H         8.2408204349       12.3801674366       13.9035318577
  H         2.0793156693       10.4059020144       10.2409315982
  H         4.8274270684       13.1503751877       11.0982209771
  H        10.2478168065        6.0027806739       13.1910392422
  H         2.7099864988        6.2393599453       20.4006613190
  H         3.7236331790        4.0404981846       19.7277676187
  H        10.2215735601        5.3582137830       15.1424751565
  H        10.3574485892       10.2855705155       13.9821015173
  H         0.8509513276       10.9828152592       13.4985827250
  H        10.5326670234        3.1740325051       16.4941075141
  H         7.2298472009       10.5256685476       21.5111103893
  H         8.3035836519        9.8682357537       24.1128989832
  H         2.5267790265        2.7354508192       22.0250641977
  H         2.0503205153        4.6020666998       15.8394922676
  H         2.8112405737        7.1774310100       12.7256586475
  H         8.2592527171       14.9805805862       15.2069428486
  H         0.4631402144        6.3899057897       11.1672882515
  H         6.8091331027        6.1543419204       21.8421041997
  H         9.9402737670       14.6403061987       16.4220160620
  H         5.8779499271       14.6223443642       12.1212371527
  H        10.3938238151       13.2340042021       20.0621529275
  H         7.9361557017        7.9293321276       24.8348884296
  H         2.9993711749       13.8845468838       14.0591417606
  H         3.5254459807       14.5012823728       13.0061353635
  H         0.5668990204       13.4150401857       17.6856770959
  H         5.1040706146        5.2003081711       23.9906601447
  H         1.1470233655        6.6189925789       17.0105258854
  H         7.5671825997        5.6220843911       24.6081181878
  H         3.2513420542        4.4258886658       23.4001334565
  H         9.7560347686       12.8476819167       22.0485015900
  H         4.9768796118        7.8550263064       22.7375203596
  H         5.1852795410       10.9865389311       22.5645718584
  H         6.1077213792       13.0099178826       15.2506703032
  H         0.8265508730        7.4364439516       21.2952223177
  H         0.7404263875        7.1220479032       19.6971729076
  H         7.7807379375       13.1056321694       18.7921990880
  H         9.4241709017        9.2312440737       21.5062526488
  H         9.4388493658       11.3682561251       18.0486127877
  H         7.6496495906       13.9149367705       21.0580032179
  H         6.2790778331       14.2306094545       17.3149930201
  H         6.1227117962       15.6295471494       16.4728569293
  H        10.4764381224       11.1117219313       23.4329938359
  H         9.7847328607        7.9436272299       15.8465191523
  H         3.0394434834        6.6854868704       24.4680468042
  H         9.2099076118       12.0392415513       26.3796183441
  H         3.2722141103       20.4962561005        3.4186563490
  H         1.8746433895       16.4446196220       26.2392145793
  H         0.8165820841       20.3684878549        7.2915467022
  H         4.0169063486       21.0326170298        1.0001437668
  H         1.7583212011       14.0773440555       25.0887089823
  H         3.5146611073       18.1601365541       26.7209042088
  H         9.0302664762       18.7715372015        6.2596847816
  H         4.3840535815       18.8168732132       29.1299908430
  H         9.8036068987       10.8109290766        9.1878168356
  H         5.2579346580       10.0914791569        0.0757742736
  H         7.3267239352       17.0926580835        7.0426411601
  H         4.6770397760       11.2010347977        6.1511584110
  H         6.3449863482       15.1389945624        7.7731335167
  H         6.3770284024       16.9987383734        4.5873503351
  H         4.3325944175       11.5201248350        3.0760256629
  H         5.4324793336       14.7579293154        2.8997876079
  H         9.0874384832        7.8244393694        4.5891391707
  H         1.4072145291        7.6712566449        1.5738298556
  H         7.0005147058        6.9978618725        4.8316519873
  H         4.3759354329       14.0477630015       26.5000999443
  H         1.3322107436       11.6629378941       24.8820105978
  H         4.5739250434       18.9572682827        4.9378862198
  H         1.9278087941       11.2935658252       28.6390884996
  H         0.0728841160       12.5102875493       27.3329254814
  H         4.0717853546       14.1267555540       29.4172272432
  H         8.2049499914        7.8820361986       28.0948538104
  H         5.6621709817       19.1032946023        3.2862426613
  H         8.1187691862       10.5398339277       29.3000446512
  H         3.3738859260       12.5140933927       25.6374317459
  H         0.6257760194        9.7696259767       26.4947169133
  H         6.1117802545       16.9172211319       28.5875365190
  H         2.7432128170       16.6806390081        5.0041599513
  H         1.7295645241       18.8795044088        4.3312691365
  H         6.1380279647       17.5617873775       30.5389741532
  H         6.0021296127       12.6344641456       29.3785649581
  H         4.6021961845       11.9372388538       28.8950556872
  H         5.8269341592       19.7459718817        1.0976060708
  H         9.1297518506       12.3943355508        6.1146100131
  H         8.0560150792       13.0517736399        8.7163940338
  H         2.9264196670       20.1845490667        6.6285647356
  H         3.4028828641       18.3179341757        0.4429911464
  H         2.6419594741       15.7425686826       28.1221539931
  H         8.1003473964        7.9394172953       30.6034446866
  H         4.9900566482       16.5300934042       26.5637885436
  H         9.5504653250       16.7656624124        6.4456092501
  H         6.4193301760        8.2796953574        1.0255200376
  H        10.4816537383        8.2976579074       27.5177384488
  H         5.9657769600        9.6859962240        4.6656529282
  H         8.4234470483       14.9906661037        9.4383914796
  H         2.4538053253        9.0354710751       29.4556318291
  H         1.9277635914        8.4187184526       28.4026343233
  H         4.8862992401        9.5049584528        2.2891785108
  H         0.3491280998       17.7196928974        8.5941635305
  H         4.3061796756       16.3010078524        1.6140317721
  H         8.7924184278       17.2979162111        9.2116200010
  H         2.2018564666       18.4941121204        8.0036393889
  H         6.6035630006       10.0723168237        6.6520030191
  H         0.4763227714       15.0649779246        7.3410190437
  H         0.2679154017       11.9334423511        7.1680686451
  H        10.2518746888        9.9100794273       30.6471694765
  H         4.6266470896       15.4835525777        5.8987275607
  H         4.7127703631       15.7979509711        4.3006727733
  H         8.5788606369        9.8143694036        3.3956952017
  H         6.9354307039       13.6887574421        6.1097534698
  H         6.9207510362       11.5517439177        2.6521131298
  H         8.7099456605        9.0050601187        5.6615014428
  H        10.0805217164        8.6893905185        1.9184899782
  H        10.2368868268        7.2904525012        1.0763552715
  H         5.8831596239       11.8082796706        8.0364920889
  H         6.5748581950       14.9763709030        0.4500180253
  H         2.4137511085       16.2345201595        9.0715635529
  H         1.6964905090        0.5792440931       19.8098926590
  H         7.6341785937        9.0362565144       11.9778481051
  H         9.0317557386        4.9846160031       19.9502847419
  H        10.0898142262        8.9084850518        8.1049220713
  H         6.8894965987        9.5726161661       14.3963822471
  H         9.1480819921        2.6173417607       21.1007956554
  H         7.3917331206        6.7001348050       19.4686053446
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  C         5.6439342278       17.2827469108       23.0360022633
  C        10.7435726562       17.8380534757       29.4829411191
  C         3.2268566901       17.6460698112       22.4623466236
  C         7.6758857646       16.1138190837       23.8165049941
  C         1.6063043162        0.4558230316       24.2818292039
  C         5.9404618617       18.6905955617       22.5952024058
  C         4.8192512428       22.4870118121       23.0597914364
  C         4.4710804904        2.5458297939        0.1274830746
  C        10.2085481945       18.1197030163       25.5667511843
  C         2.3317414482        2.2024995681       26.9873015661
  C         1.3558597023       21.0144149495       23.6906895168
  C         0.6951379015        0.5068402766       27.7512554247
  C         2.8358651193        3.0485663245       25.8837902046
  C         5.0661097737        3.1714427060       29.7296261271
  C         0.6712042089       22.3266092976       23.7494445267
  C         0.6234728467       19.0631623447       29.4789643661
  C         7.1907764050       18.9775744880       21.9007775624
