     585
 i =        1, E =    -11994.5893012239
  H         0.7822197717       11.0561546610        1.5431288599
  H         1.7266602931        9.3872512524        0.3025282436
  H         5.1630807806        9.9939141896        2.2063671267
  H         4.1664664965       11.6320484930        3.4597911950
  H         3.3862212458       10.2154666461       -1.4170328768
  H        39.2449772452       21.2536371435        1.5888454829
  H        38.3045934876       22.8937938998        0.3090974697
  H        34.8991791264       22.4182983003        2.3154318085
  H        35.9014563974       20.8203434054        3.6083673517
  H        36.6322841735       22.0604145422       -1.3688077926
  H         4.7906650991        7.3777512079        1.8399539341
  H        39.1999729436       21.1679611899        9.9592872528
  H        38.2649869785       22.7996999529       11.2513962428
  H        34.8422053658       22.3078804999        9.2801533706
  H        35.8416704535       20.7282531745        7.9666205952
  H        36.6143393882       22.0270207795       12.9776523814
  H        29.9514747555       15.7253748055        9.6759013357
  H        37.8704327991       12.6899321153        5.5248406166
  H         0.7700119844       11.0140884163        9.9996115289
  H         1.7226714754        9.3364388106       11.2235631059
  H         5.1505671449        9.9607665817        9.3147218962
  H         4.1498869552       11.6066943264        8.0751745682
  H         3.3841304325       10.2011040598       12.9228175699
  H        37.1193974830       12.7077862273        7.3626229230
  H        37.0190786332       12.9331034971        4.1934582807
  H        38.3121487800       17.0332569282        8.5074465833
  H         0.2705472600       12.8179931497        5.7541757659
  H        13.7862751694        2.0054716703        1.3986873588
  H        14.7804497741        3.6625290663        0.1666506966
  H        12.7853106087        6.3610456624        2.3037825846
  H        11.8723641999        4.6788269902        3.5533233077
  H        13.2406126748        4.7956791275       -1.4321553734
  H        25.8677114930       30.1551169540        1.6369962167
  H        24.9785691428       28.5135589422        0.3218762957
  H        27.1368723871       25.8305819206        2.2989120404
  H        27.9877860943       27.4952738983        3.6163512472
  H        26.5529443353       27.4830779813       -1.3767376223
  H        15.1942225721        7.3040409768        1.8272139962
  H        25.9761231207       30.2425929120       10.0487121209
  H        25.0322918618       28.5942445122       11.3270043479
  H        27.0679068353       25.8853383714        9.2428714277
  H        27.9476649047       27.5554823384        7.9513743229
  H        26.5551662006       27.5017749233       12.9696516697
  H        35.1951211875       24.8588992103        9.7031836637
  H        33.9636205631       33.3366302772        5.5270260151
  H        13.9123297367        2.0947815763       10.0175496834
  H        14.8465596268        3.7769029365       11.2650582158
  H        12.6675323420        6.4177915467        9.2593500670
  H        11.7660897842        4.7221720796        8.0140834689
  H        13.2349411770        4.8200886874       12.9141879982
  H        34.3083416203       32.6601402802        7.4206055539
  H        34.1797211820       32.4647321471        4.2230340085
  H        30.0060330831       31.6573291168        8.5984970007
  H        12.6740222612        0.7212706421        5.7518103845
  H        15.1981108681       17.9690646711        1.5461053591
  H        13.2824166876       17.9944394451        0.3033351612
  H        12.0797226810       14.7124018942        2.1949711551
  H        13.9960308021       14.7457679212        3.4480650317
  H        13.1633830075       16.1383170226       -1.4214616205
  H        24.7266023856       14.1973315329        1.5678828019
  H        26.5983745975       14.1820275088        0.2657718168
  H        27.9535703645       17.3273968614        2.2933220207
  H        26.0880900479       17.2640780328        3.6120244531
  H        26.7766422441       16.0263496984       -1.4239679957
  H         9.9975899416       16.3581505489        1.8274190030
  H        24.7039832696       14.2315974949        9.9660674506
  H        26.5939973482       14.1943165469       11.2420821339
  H        27.9515025900       17.3314798431        9.2049119862
  H        26.0712950556       17.2877682302        7.9093714044
  H        26.7752406353       16.0303856388       12.9253242584
  H        24.6673352383       24.9513419144        9.7032640161
  H        18.0467757170       19.6239191599        5.5247453214
  H        15.1671850006       18.0003984328        9.9882733187
  H        13.2362007585       18.0160202373       11.2126759797
  H        12.0715780705       14.7214907253        9.3213109948
  H        13.9985910385       14.7616003587        8.0823093892
  H        13.1548526221       16.1424669290       12.9174925357
  H        18.4354491825       20.2660945057        7.3620221315
  H        18.6740476106       20.2473728209        4.1953795069
  H        21.5817590729       17.0659525975        8.5102671472
  H        16.9786689721       17.5252560213        5.7526564011
  H         4.7658038047       17.9672784303        9.9748542423
  H         6.6814759314       17.9929170936       11.2174032299
  H         7.8882607562       14.7162663458        9.3189302431
  H         5.9723584280       14.7501638931        8.0656532752
  H         6.8022290591       16.1376003354       12.9397773390
  H        35.1731558277       14.1894845150        9.9353248862
  H        33.2954513586       14.1737495233       11.2279548402
  H        31.9595538229       17.3324601631        9.2080541055
  H        33.8295319483       17.2682168263        7.8973378149
  H        33.1278762840       16.0054031758       12.9255304899
  H         9.9689087557       16.3589496416        9.6905934271
  H        35.1787615805       14.1718883680        1.5522645757
  H        33.2955041622       14.1518892723        0.2652488030
  H        31.9543733364       17.3040156527        2.2898304296
  H        33.8269745713       17.2448475915        3.5966143939
  H        33.1281996362       15.9940960067       -1.4237308927
  H        35.2512612213       24.9738838922        1.8460542771
  H        41.8702469580       19.6237189895        5.9933124985
  H         4.7983623935       17.9997527318        1.5290085869
  H         6.7287831212       18.0151772842        0.3045148723
  H         7.8948160168       14.7226695536        2.1984192805
  H         5.9680166262       14.7630891595        3.4372141280
  H         6.8107717691       16.1419412830       -1.3995009187
  H        41.4815099302       20.2640901099        4.1549583730
  H        41.2448100611       20.2487005929        7.3230224313
  H        38.3270714436       17.0627212051        3.0053938106
  H         2.9856930575       17.5266840491        5.7662633739
  H        19.1704308186       11.0459976032        9.9762958057
  H        18.2116790931        9.3872962093       11.2194569828
  H        14.7729949304       10.0416580723        9.3352820630
  H        15.7842397432       11.6665670481        8.0770184272
  H        16.5719798958       10.2248155900       12.9548218330
  H        20.7033146366       21.2103920744        9.9491639676
  H        21.6451090751       22.8314742079       11.2473317134
  H        25.0357801333       22.4021489399        9.2085958438
  H        24.0302157165       20.8258407095        7.8946677490
  H        23.3255472670       22.0265152622       12.9253847957
  H        15.1159244646        7.4174676368        9.6920850859
  H        20.7205824962       21.1612761478        1.5553812123
  H        21.6633057298       22.7965511505        0.2698600186
  H        25.0646209062       22.3283619692        2.2861824225
  H        24.0569069213       20.7443778140        3.5916214412
  H        23.3324301454       22.0069120316       -1.4217099977
  H        29.9498837176       15.7042313422        1.8232928955
  H        22.0476856269       12.6940349985        5.9938338902
  H        19.1984182270       11.0076858007        1.5246822619
  H        18.2472166944        9.3255369665        0.3070678828
  H        14.8245580508        9.9379674673        2.2291577311
  H        15.8247283714       11.5900847170        3.4628374709
  H        16.5885603307       10.1966213061       -1.3856462319
  H        22.7979377200       12.7081125161        4.1564162928
  H        22.9011829496       12.9239577367        7.3239150232
  H        21.6006517288       17.0331867938        3.0081548426
  H        19.6951415969       12.8184082011        5.7662762627
  H         6.0504156602        2.0192422053       10.0412839673
  H         5.0842742706        3.6719352529       11.2903966674
  H         7.2220612577        6.3551537516        9.2837248230
  H         8.1345302723        4.6744857508        8.0268958929
  H         6.6385082824        4.7431118187       12.9593729443
  H        34.0684666040       30.1545052527        9.9087615447
  H        34.9637725711       28.5075094152       11.2188538743
  H        32.7400770065       25.8370734525        9.2956764913
  H        31.8726959624       27.5074949467        7.9912559122
  H        33.3859647321       27.5038477659       12.9237542258
  H         4.7869457008        7.3235306756        9.7022852128
  H        33.9950242924       30.2375357580        1.5902662710
  H        34.9310761546       28.6086807017        0.2931193700
  H        32.7911639615       25.8907796895        2.2413290077
  H        31.8867108855       27.5444427957        3.5382659377
  H        33.3974012554       27.5325894551       -1.4207005855
  H        24.7053542773       24.8666392264        1.8472577992
  H        25.9677715590       33.3297753116        5.9946212357
  H         6.0345736301        2.0645639505        1.5756262283
  H         5.0821095972        3.7151644876        0.2978088884
  H         7.2227879875        6.4164866765        2.2694124773
  H         8.1297892526        4.7512605702        3.5509677497
  H         6.6402914673        4.7578640555       -1.3852833023
  H        25.5903351857       32.6823674961        4.1562667818
  H        25.7394926487       32.4638779920        7.3141719134
  H        29.8856732947       31.5974730333        3.0280409041
  H         7.2868051491        0.7181254283        5.7980547105
  C         1.7229121864       12.6942434748        3.4704953865
  C         2.3138701356       11.6398887247        2.7060759346
  C         1.7986149438       10.8682109112        1.7156981709
  C         2.3643515551        9.9435536110        0.9311458683
  C         3.6175790818        9.4282715677        1.0263716845
  C         4.1473392643       10.1858241440        2.0188539259
  C         3.5786129757       11.1543764168        2.7336264407
  C         4.2070518499        8.4395776944        0.2426562752
  C         4.3035284489        8.4072617502       -1.1045464717
  C         3.7287597925        9.3402939371       -1.9003016872
  C        38.2852262948       19.6280968279        3.5144342975
  C        37.7309148638       20.7464027047        2.8069869407
  C        38.2391616632       21.4744806880        1.7824235831
  C        37.6691757894       22.3738992616        0.9720140763
  C        36.4287544660       22.9162798164        1.0778205740
  C        35.9091451886       22.2091367621        2.1124803749
  C        36.4806632771       21.2643838227        2.8550627894
  C        35.8285963769       23.8751512433        0.2663224116
  C        35.7234552254       23.8793032793       -1.0813311450
  C        36.2929847875       22.9312580523       -1.8645619320
  C         4.8275413357        7.3745298889       -1.8454096493
  C         4.8524935964        7.4067499219        0.7951384182
  C        38.2356934601       19.5513592604        8.0255391658
  C        37.6793584518       20.6649590470        8.7426277532
  C        38.1924990146       21.3861581844        9.7700761363
  C        37.6280614882       22.2821261391       10.5888016217
  C        36.3863595363       22.8267671632       10.4966088925
  C        35.8580990391       22.1141909369        9.4695317356
  C        36.4253018651       21.1751060914        8.7150622264
  C        35.7962909734       23.7993162017       11.3016814895
  C        35.7021143976       23.8383795024       12.6509818339
  C        36.2846286887       22.9135218377       13.4519096987
  C        29.9513527102       15.7881389964       13.3633928659
  C        29.9508442833       15.8220803979       10.7202082860
  C         1.7110194641       12.6556966286        8.0663213631
  C         2.3038418644       11.6047879154        8.8371550121
  C         1.7866145136       10.8304595679        9.8223392261
  C         2.3563367058        9.9016446074       10.5996196765
  C         3.6115432233        9.3892459379       10.5022096782
  C         4.1367017895       10.1502309852        9.5108767291
  C         3.5680643870       11.1222955559        8.8016472357
  C         4.2057990344        8.4041068741       11.2863563819
  C         4.3015547454        8.3874052604       12.6337585814
  C         3.7276415447        9.3322265580       13.4168986971
  C        12.0504303001        2.0147684212        3.4597972523
  C        12.6532277335        3.0558938261        2.6802160319
  C        13.5078608149        2.9915571946        1.6280551386
  C        14.0301988546        3.9497290876        0.8520543306
  C        13.9305375813        5.2962075511        1.0107350640
  C        13.0759119407        5.3798504015        2.0615149367
  C        12.5187821235        4.4015627543        2.7737027897
  C        14.4979070161        6.3024916624        0.2323054502
  C        14.4482803076        6.4279787855       -1.1134936533
  C        13.8736541611        5.4955901633       -1.9106223547
  C        27.7758158494       30.1655544120        3.5359641165
  C        27.0978191644       29.1071148440        2.8363082578
  C        26.2280329293       29.1831798566        1.7990384015
  C        25.7421020022       28.2357722566        0.9911056371
  C        25.9131295859       26.8906975347        1.0767718823
  C        26.7941278337       26.8044257581        2.1062030736
  C        27.3096955916       27.7720004760        2.8639392955
  C        25.3603383629       25.9029790038        0.2643786277
  C        25.4011911321       25.8109204654       -1.0845998102
  C        25.9447562308       26.7715483646       -1.8689896527
  C        15.1050192472        7.3821789379       -1.8543009132
  C        15.1113554260        7.3568274156        0.7848790106
  C        27.8332026465       30.2247028138        8.0918978422
  C        27.1585241799       29.1804006069        8.8144420107
  C        26.3095181138       29.2629067137        9.8686497353
  C        25.7823875120       28.3049380152       10.6438548583
  C        25.9025697722       26.9567187122       10.5140666330
  C        26.7583949324       26.8652856691        9.4646664752
  C        27.2941444744       27.8337749272        8.7245371221
  C        25.3450917425       25.9537590945       11.3023741769
  C        25.3892918069       25.8384679831       12.6488822789
  C        25.9384550656       26.7859099573       13.4468068805
  C        35.1835053913       24.8776653401       13.3904728714
  C        35.1415694871       24.8273506744       10.7492428017
  C        12.0074701106        2.0670715028        8.1075309249
  C        12.6551818606        3.1252624517        8.8207412981
  C        13.5276851625        3.0603822219        9.8572614643
  C        14.0603296135        4.0293266638       10.6107561626
  C        13.8973905055        5.3748024902       10.4923356593
  C        13.0009858157        5.4460777908        9.4779641583
  C        12.4507746428        4.4632651524        8.7668911726
  C        14.4651622933        6.3748257904       11.2764917213
  C        14.4281165096        6.4661810270       12.6248112375
  C        13.8639544136        5.5136431320       13.4051485990
  C        16.1429284717       16.3305620212        3.4702978496
  C        14.9336774218       16.3477830416        2.7035559988
  C        14.5249923849       17.1840988972        1.7159322944
  C        13.4414500393       17.1626470816        0.9304153849
  C        12.3659486011       16.3374367065        1.0206755433
  C        12.7554641017       15.4952430091        2.0098804526
  C        13.8778854170       15.4986540759        2.7264822628
  C        11.2155503466       16.3317401154        0.2348504547
  C        11.1398754747       16.2657822816       -1.1127832311
  C        12.2362328223       16.2842727633       -1.9070014402
  C        23.8403834057       15.8087767208        3.5318862464
  C        25.0802964983       15.7362741702        2.8090890089
  C        25.4329981644       14.9451886431        1.7643960351
  C        26.4885748528       14.9833051900        0.9432463171
  C        27.5956306225       15.7644387065        1.0463962307
  C        27.2595827590       16.5642156746        2.0909366011
  C        26.1629390140       16.5488333199        2.8480309638
  C        28.7290585486       15.7782349214        0.2350608379
  C        28.7996011124       15.8625545851       -1.1136813242
  C        27.7013105934       15.8539232805       -1.9078727207
  C         9.9862327573       16.3388437173       -1.8569910759
  C         9.9956113808       16.3031463169        0.7830442444
  C        23.8112639592       15.8641215120        8.0173146916
  C        25.0574333748       15.7728896418        8.7227373896
  C        25.4152392236       14.9736132514        9.7589638812
  C        26.4791093848       15.0006453241       10.5706788637
  C        27.5927232561       15.7725195951       10.4594843042
  C        27.2536231854       16.5741102197        9.4173642967
  C        26.1510012675       16.5704925297        8.6708381886
  C        28.7290780928       15.7900957010       11.2656775470
  C        28.7992679000       15.8668377703       12.6142829818
  C        27.7004326912       15.8557210091       13.4079783127
  C        24.7456735840       24.8742346932       13.3888096348
  C        24.7535470378       24.8893275105       10.7465400525
  C        16.1198717030       16.3578615628        8.0643713841
  C        14.9140656113       16.3692801030        8.8356756003
  C        14.5006872992       17.2097607947        9.8154337105
  C        13.4109330542       17.1834413393       10.5912910438
  C        12.3431699732       16.3493333105       10.4968919316
  C        12.7407355521       15.5079302005        9.5118966699
  C        13.8677934408       15.5115987074        8.8044786241
  C        11.1915561580       16.3349273630       11.2780484559
  C        11.1277670744       16.2691606975       12.6252044335
  C        12.2313741136       16.2857778252       13.4102174624
  C         3.8226386940       16.3306847930        8.0474256219
  C         5.0320560967       16.3485161312        8.8141570128
  C         5.4395288706       17.1834746701        9.8033097272
  C         6.5230954468       17.1617925303       10.5889431158
  C         7.5999428268       16.3385291892       10.4968873267
  C         7.2119150530       15.4978541282        9.5060619248
  C         6.0889726367       15.5006989442        8.7895001803
  C         8.7502763426       16.3320598751       11.2829399040
  C         8.8259091319       16.2658150663       12.6307284009
  C         7.7290579190       16.2843960300       13.4251092488
  C        36.0732059808       15.8066264829        7.9818585652
  C        34.8305582114       15.7352627571        8.6995059874
  C        34.4700316647       14.9406828863        9.7390089858
  C        33.4112649486       14.9797524329       10.5568519359
  C        32.3072738317       15.7652016504       10.4523502720
  C        32.6506468213       16.5666581794        9.4111856853
  C        33.7500479727       16.5504037951        8.6586446739
  C        31.1731454452       15.7830561883       11.2633381973
  C        31.1037029885       15.8604580156       12.6125892965
  C        32.2014127667       15.8375153449       13.4075480290
  C         9.9793239114       16.3392469934       13.3750196482
  C         9.9700729932       16.3035507774       10.7349578691
  C        36.0715091271       15.8110280531        3.4978041786
  C        34.8280383704       15.7198908232        2.7884466220
  C        34.4727654433       14.9206578546        1.7530326534
  C        33.4128304518       14.9566013369        0.9369292101
  C        32.3059918246       15.7386567713        1.0409574634
  C        32.6456923936       16.5395067111        2.0832554914
  C        33.7433069871       16.5276161203        2.8358393012
  C        31.1713830204       15.7670222450        0.2330076234
  C        31.1028834444       15.8494657798       -1.1151433511
  C        32.2011970214       15.8331350436       -1.9083880534
  C        35.1911559043       24.8961304469       -1.8395824021
  C        35.1796920394       24.9148980523        0.8022058068
  C         3.8462638075       16.3582357881        3.4539845352
  C         5.0520592806       16.3698301106        2.6826857009
  C         5.4647581404       17.2095641537        1.7025551535
  C         6.5544487962       17.1830058088        0.9263261876
  C         7.6229629786       16.3495006955        1.0212713876
  C         7.2258707344       15.5086277860        2.0071610657
  C         6.0991503830       15.5133206389        2.7154999734
  C         8.7740756866       16.3346886816        0.2399243578
  C         8.8379275394       16.2692098560       -1.1071890319
  C         7.7342567530       16.2856125935       -1.8920743553
  C        18.2388635525       12.6990124459        8.0524099154
  C        17.6409486153       11.6494027468        8.8203007004
  C        18.1510697293       10.8709310079        9.8078630099
  C        17.5779664756        9.9522904990       10.5946447932
  C        16.3176132498        9.4525135305       10.5047716104
  C        15.7919964333       10.2186717188        9.5168931773
  C        16.3694504055       11.1810016258        8.8001215154
  C        15.7218614757        8.4675644473       11.2893349396
  C        15.6282385212        8.4311004670       12.6374660223
  C        16.2212013135        9.3507407665       13.4347570560
  C        21.6438014948       19.6202239148        7.9848946984
  C        22.2061370193       20.7315476397        8.7046252178
  C        21.7060984028       21.4384105475        9.7493642982
  C        22.2783692311       22.3280429964       10.5698207043
  C        23.5137438885       22.8837183597       10.4640208340
  C        24.0273244848       22.1896336242        9.4160355742
  C        23.4548878483       21.2532474945        8.6606785105
  C        24.1088446998       23.8452931492       11.2811986148
  C        24.2206050851       23.8514231884       12.6301026033
  C        23.6526653372       22.9047692110       13.4165215140
  C        15.0970354093        7.4001518321       13.3772833097
  C        15.0641841219        7.4418513604       10.7370697410
  C        21.6773872269       19.5516585181        3.4974777173
  C        22.2312188288       20.6679716039        2.7889456812
  C        21.7248376629       21.3850251824        1.7557428645
  C        22.2935419563       22.2810447457        0.9410211302
  C        23.5317037428       22.8300204634        1.0487872758
  C        24.0522257607       22.1261989920        2.0850965408
  C        23.4817013647       21.1859197858        2.8334630370
  C        24.1273135430       23.7982502232        0.2469209855
  C        24.2310559985       23.8262596721       -1.1004769386
  C        23.6565690117       22.8937017202       -1.8992295304
  C        29.9506564544       15.7845467700       -1.8649804578
  C        29.9510066646       15.8058773381        0.7794336694
  C        18.2577110388       12.6517794409        3.4568793361
  C        17.6667355960       11.5961684836        2.6909988284
  C        18.1829104671       10.8214241821        1.7055254843
  C        17.6121555264        9.8911976511        0.9299504001
  C        16.3587598064        9.3760409828        1.0325069296
  C        15.8359640536       10.1339864218        2.0276133994
  C        16.4050019728       11.1080702550        2.7337897822
  C        15.7559198008        8.3975485076        0.2461088394
  C        15.6503379795        8.3928395449       -1.1003705537
  C        16.2306162211        9.3347781379       -1.8823913777
  C         7.9120235650        2.0109390867        8.0839671744
  C         7.2744356387        3.0547844740        8.8325750623
  C         6.3762825058        2.9975206101        9.8492028704
  C         5.8604927341        3.9513884055       10.6339988502
  C         6.0097666300        5.2965446927       10.5129754982
  C         6.9018947517        5.3763691118        9.4940031008
  C         7.4549419573        4.3982153580        8.7783209008
  C         5.4426680209        6.2980952706       11.2970665272
  C         5.4771430260        6.4064191392       12.6444812139
  C         6.0282657318        5.4597341129       13.4406182084
  C        32.1303282887       30.1705184755        8.0306403922
  C        32.7656554425       29.1187814877        8.7736466145
  C        33.6843664812       29.1878468487        9.7698534286
  C        34.1860184674       28.2354291758       10.5639857094
  C        33.9954852187       26.8926266376       10.4870281046
  C        33.0943947529       26.8090494392        9.4764243444
  C        32.5756397408       27.7778069985        8.7226286581
  C        34.5599448665       25.9037808703       11.2874891808
  C        34.5312540112       25.8237839848       12.6361048734
  C        33.9899485696       26.7883324315       13.4160424306
  C         4.8274474545        7.3649146939       13.3860364453
  C         4.8474861731        7.3628590689       10.7462168527
  C        32.0692374039       30.2125733541        3.4891227112
  C        32.7553848893       29.1738663870        2.7681110947
  C        33.6446761429       29.2604284298        1.7471854316
  C        34.1630156604       28.3170205106        0.9513181415
  C        34.0124757422       26.9690335243        1.0372194797
  C        33.1181249556       26.8712917815        2.0533854599
  C        32.5770986220       27.8313709532        2.8011541801
  C        34.5822858314       25.9738958842        0.2454241671
  C        34.5462560124       25.8613621907       -1.1008679595
  C        33.9960449542       26.8042826724       -1.9003939103
  C        24.7504158249       24.8626895373       -1.8408466869
  C        24.7768227453       24.8270712413        0.8021443079
  C         7.9458658453        2.0798173831        3.4645723971
  C         7.2735553032        3.1290512951        2.7553404044
  C         6.4000320548        3.0396230832        1.7222497410
  C         5.8617854124        3.9928541525        0.9509656080
  C         6.0070543222        5.3415692135        1.0520155864
  C         6.8972528035        5.4373416018        2.0708757118
  C         7.4517104936        4.4714713080        2.8004573922
  C         5.4445845720        6.3353142317        0.2556213265
  C         5.4777617194        6.4260832356       -1.0926626534
  C         6.0285282883        5.4679586581       -1.8756287457
  O         0.5496129348       13.1020071735        3.2232830332
  O         2.3728111303       13.2642957580        4.3920424496
  O        38.4049122225       15.5665745733        5.7482973057
  O        39.5205819281       19.3480163227        3.4143028619
  O        37.6174716660       19.0580836910        4.4272839923
  O         0.9424317843       15.6088882495        4.4930155910
  O        39.4735520197       19.2825363347        8.1090680558
  O        37.5776705492       18.9956519327        7.0954372520
  O        38.7965565891       16.7557063319        7.6481039212
  O         2.0729353853       17.0581705108        5.7422009314
  O        37.9681505910       12.7963295567        4.4800277712
  O        -1.9278604035       12.7863999037        6.9550234209
  O         0.5539144056       13.0897202652        8.3477062438
  O         2.3390855905       13.2125932076        7.1222232857
  O        12.2780234093        0.7943852668        3.2223890163
  O        11.2468518852        2.3026846223        4.3952894202
  O        31.2412391215       32.3627278862        5.7480248174
  O        27.3420527023       31.3519262590        3.4071330086
  O        28.5682184797       29.9148739543        4.4912198843
  O         9.9677604973       -0.0864150064        4.4794305482
  O        27.4659724666       31.4340447243        8.2085113960
  O        28.5879462070       29.9246013778        7.1198210745
  O        29.9815403609       32.1229420203        7.6980924885
  O         8.1273853708        0.1297286640        5.7565824420
  O        33.8102658533       33.3567673044        4.4898157490
  O        13.8050516084       -1.1865432838        7.0362650273
  O        12.3092873239        0.8663584906        8.3688835546
  O        11.2614311959        2.3053553707        7.1191075930
  O        17.0857697154       17.1400358419        3.2255725056
  O        16.3123721822       15.4812139714        4.3902124006
  O        20.2704686150       17.7235926232        5.7493034758
  O        22.9852921968       14.8720355954        3.4165465199
  O        23.6846179330       16.6448617295        4.4717725601
  O        19.0580502394       15.5489376558        4.4925513956
  O        22.9485522372       14.9380598490        8.1101133373
  O        23.6512929257       16.7233557120        7.1001675011
  O        21.1046485305       16.7916790916        7.6456556173
  O        19.7472733072       13.8430475464        5.7425415766
  O        18.0882170190       19.4873363852        4.4782380829
  O        18.0493108426       19.4455215873        6.9536802660
  O        17.0730404425       17.1440926970        8.3466021515
  O        16.2883262631       15.5345311818        7.1215123556
  O         2.8800215169       17.1405809706        8.2927794942
  O         3.6528420659       15.4815118120        7.1272998109
  O        39.6404114646       17.7252477607        5.7633043582
  O        36.9300297055       14.8726145655        8.1007806714
  O        36.2318975236       16.6450723482        7.0448468937
  O         0.9081185646       15.5495825600        7.0262424042
  O        36.9290833215       14.8801455285        3.4027731419
  O        36.2368687332       16.6666409299        4.4165379413
  O        38.8018789951       16.7823412805        3.8690274666
  O         0.2186553442       13.8426306959        5.7796638564
  O        41.8285441064       19.4872898987        7.0405089135
  O         1.9183208571       19.4454571355        4.5655228583
  O         2.8931297612       17.1443219201        3.1712084673
  O         3.6778510928       15.5350273276        4.3970244974
  O        19.4144918631       13.1039124735        8.2928165487
  O        17.5919265243       13.2659307739        7.1265461900
  O        21.5133026653       15.5700495332        5.7691978120
  O        20.4046421298       19.3498021843        8.1021096432
  O        22.2882169773       19.0660512652        7.0448558475
  O        19.0234458119       15.6068657773        7.0259212761
  O        20.4403559144       19.2808776208        3.4103975197
  O        22.3390165967       18.9932201176        4.4220134815
  O        21.1229926075       16.7589466827        3.8727566335
  O        17.8917661065       17.0577398116        5.7758245050
  O        21.9501393822       12.7987794663        7.0401137616
  O        21.8944561571       12.7856211335        4.5651751983
  O        19.4125627777       13.0897998693        3.1719629623
  O        17.6270989480       13.2131685056        4.3969724738
  O         7.6729715889        0.7876429290        8.3138942155
  O         8.6984098199        2.3052459312        7.1403135462
  O        28.6722074775       32.3679196474        5.8556724657
  O        32.5696767779       31.3521437639        8.1375065313
  O        31.3198507749       29.9045155137        7.0973880888
  O        10.0112412934       -0.0810147801        7.1166496470
  O        32.4520964716       31.4186622717        3.3943261701
  O        31.2703112876       29.9187015039        4.4217455121
  O        29.9250164205       32.1300831160        3.8912125905
  O        11.8373478451        0.1251296944        5.7827877444
  O        26.1145300237       33.3524005968        7.0438091339
  O         6.1591344831       -1.1869427594        4.5626687286
  O         7.6418984319        0.8664008432        3.2401330295
  O         8.6667836303        2.3645383491        4.4647660274
 Zr        -0.8054387603       14.6631604079        3.9994834141
 Zr        39.0337217348       14.5886873131        7.4309060469
 Zr        11.5985272483       -1.1472738455        3.9752742103
 Zr        31.7167138321       33.3768511411        7.5508474529
 Zr        19.1240022844       17.5276649401        3.9999140539
 Zr        19.1069846118       17.6673702619        7.4268797197
 Zr         0.8385749526       17.5283516096        7.5174408936
 Zr        40.8096217339       17.6675664910        4.0891408336
 Zr        20.7718421059       14.6746752777        7.5191970969
 Zr        20.8836585869       14.5894113495        4.0904264606
 Zr         8.3832308504       -1.1578044306        7.5946154093
 Zr        28.1935821191       33.3961432727        4.0143778914
 Zr         2.2397530139       14.8176237010        5.7599930341
 Zr        37.6818609030       17.4066980845        5.7438861480
 Zr         9.9764960664        1.4066066177        5.7735273614
 Zr        29.9460448444       30.8508830758        5.7748403877
 Zr        17.7262666286       14.8179616450        5.7582860981
 Zr        22.2239444545       17.4141401721        5.7605694011
  H        28.0389478253       32.4225965142       18.1829576428
  H        27.9364375411       33.4913697637       10.2742222902
  H        31.8453025412       32.5196965997       18.1705042327
  H        32.2287011791       32.5135397239       10.0023321374
  O        31.5498890945       33.1983410858        9.7276527001
  O        28.4280096315       33.2894046000       18.5043508219
  O        28.7616442819       33.3223619934        9.7333348362
  O        31.3687451121       33.3413661345       18.4858044076
  O        29.0734479700       33.1118216561       12.5954087341
  H        28.1910558494       33.6133361565       12.5948622559
  O        31.0297519536       33.9934436956       15.7267167833
  H        31.9686517512       33.6573210859       15.8496101210
  O        31.1837256096       32.9802519820       12.6576793200
  H        32.1434112967       33.2867406515       12.6667087957
  O        28.9069665998       33.8621095480       15.6398031339
  H        27.9798842971       33.4666910096       15.6393351573
 Ni        30.1841949698       33.2581141680       11.0571254231
 Ni        30.0524339586       33.5213054672       14.1632418449
 Ni        29.8839733734       33.6422424613       17.3097907534
  O        29.7909617988       31.5073231045       16.8801817021
  O        29.5312302915       35.6085130856       17.4634714297
  H        28.9949723249       35.6956229497       16.5985007869
  O        30.1444703165       31.3459263380       14.1960849033
  H        30.9028107282       31.5673872811       13.5315950750
  O        30.3649582423       35.4895011171       13.8358193415
  O        29.9872166254       30.9573898875       10.9413728688
  O        30.5672076840       35.2229694597       10.9559314504
  H        30.4234928186       30.7928758849       17.1779642329
  H        29.9293691684       31.3494146722       15.8991210090
  H        28.7868332970       35.7864712680       18.1447761560
  H        29.3988776403       31.2375371515       13.5180459695
  H        30.8238184201       35.6933791892       12.9640348835
  H        31.1085914801       35.5267109998       14.5316678108
  H        29.8391776325       35.6436722132       10.4011317424
  H        31.2637502575       35.3040040219       10.2196781636
  H        30.6153120512       30.2288701829       10.6735172664
  H        29.1253686758       30.5797547067       10.5976039303
  O        40.5589585874       17.1775271996        9.5917596047
  H        39.9911522896       14.2923824760        9.9949702423
  H        39.9079327609       15.8686474891        9.7736509669
  H        41.4172503662       17.1564798162       10.0959650816
  O        39.3574168516       14.9839801819        9.6467978679
  O        39.3344353409       15.0510852155       18.5430472198
  H        41.5477403337       16.9856675372       18.1397421672
  H        40.1404504722       16.2704820821       18.3586316930
  H        39.7680837615       14.3181080852       18.0276971341
  O        40.6312647362       17.1895997251       18.4860310839
  H        18.3694674646       16.9864710779        9.9948953667
  H        19.7769553979       16.2694995586        9.7741062466
  H        20.1402863878       14.3211043574       10.0994340856
  O        19.2855367141       17.1892521062        9.6468863805
  O        20.5834266516       15.0528854421        9.5918884150
  H        19.9257544642       14.2921101093       18.1380434839
  H        20.0078799470       15.8689322503       18.3590024154
  H        18.5016826327       17.1579806055       18.0339955642
  O        19.3569536839       17.1767002184       18.5411905869
  O        20.5591992988       14.9845912115       18.4860579184
     585
 i =        2, E =    -12083.7988713318
  H         0.9387123289       11.0054209456        1.5598957376
  H         1.8100072449        9.4342001197        0.3935111085
  H         5.0321720966       10.0197872987        2.1694953493
  H         4.0903615524       11.5485650446        3.3521996459
  H         3.4574981116       10.0645574315       -1.4780791712
  H        39.0920622784       21.3098698408        1.6081747034
  H        38.2246156417       22.8551132568        0.4054726498
  H        35.0268820480       22.3865337205        2.2764975595
  H        35.9773262575       20.8999291565        3.4964642263
  H        36.5587248920       22.2092153622       -1.4333063368
  H         4.7756429587        7.3689271642        1.6634509748
  H        39.0458549497       21.2234469569        9.9414507166
  H        38.1838493283       22.7615848665       11.1548180776
  H        34.9703416313       22.2752943834        9.3182336808
  H        35.9185764460       20.8067343039        8.0788400509
  H        36.5397597648       22.1772557676       13.0397363174
  H        29.9520855904       15.7026697567        9.8491817513
  H        37.8703109538       12.7215252326        5.5316652764
  H         0.9254655203       10.9636109714        9.9833329716
  H         1.8066591440        9.3843199491       11.1335681703
  H         5.0186410066        9.9858645317        9.3510382627
  H         4.0745478923       11.5226192565        8.1823899012
  H         3.4541710329       10.0511090269       12.9854697723
  H        37.1387775345       12.7181292821        7.3493957020
  H        37.0363558618       12.9272727596        4.2155568543
  H        38.3404647354       17.0155870501        8.4159110798
  H         0.2813384055       12.9143879711        5.7544770694
  H        13.7658466775        2.1651187418        1.4252677827
  H        14.7097237102        3.7117090140        0.2649563589
  H        12.8172713151        6.2327053694        2.2596234500
  H        11.9755837575        4.6534490204        3.4379908772
  H        13.3381059807        4.9274913832       -1.4956005409
  H        25.8944014142       29.9985842522        1.6565553597
  H        25.0563754202       28.4628697430        0.4173439793
  H        27.0956951759       25.9610138561        2.2612207844
  H        27.8802065948       27.5194254417        3.5062600175
  H        26.4553902106       27.3488097553       -1.4407559007
  H        15.2082787590        7.2998105876        1.6488752582
  H        26.0016977590       30.0874040762       10.0239074267
  H        25.1017783716       28.5447317006       11.2263332968
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  C        22.2019264132       20.6490210511        8.7027598937
  C        21.8445035647       21.4372845987        9.7253976070
  C        22.3843569390       22.3069241014       10.5191678101
  C        23.5619838328       22.9368980115       10.5366453356
  C        23.9196981819       22.1981409199        9.4825930534
  C        23.3703902446       21.2947986131        8.7538482102
  C        24.1315512739       23.8363267592       11.3308114640
  C        24.2346189876       23.9187129063       12.6253647038
  C        23.7238128270       23.0529375340       13.4456598768
  C        15.0697044952        7.4163658646       13.3956327800
  C        15.0821455916        7.4298194083       10.8882890815
  C        21.6798804110       19.5372337890        3.5221935833
  C        22.2276391027       20.5801346129        2.7899169224
  C        21.8646749879       21.3820409315        1.7802208870
  C        22.3992977869       22.2586856293        0.9918854428
  C        23.5792444097       22.8846236990        0.9777879812
  C        23.9444742811       22.1364304867        2.0203398326
  C        23.3970277592       21.2285367450        2.7415307618
  C        24.1482779651       23.7906480273        0.1972909863
  C        24.2442740126       23.8939660570       -1.0942677949
  C        23.7278197579       23.0424435443       -1.9258997705
  C        29.9508400854       15.8178438958       -1.8822706110
  C        29.9509777413       15.7899056405        0.6328161580
  C        18.2454966799       12.6724328239        3.4733894915
  C        17.6870972946       11.6437396491        2.7283004060
  C        18.0445317327       10.8262869422        1.7302792308
  C        17.5039169756        9.9244731025        0.9717181658
  C        16.3084472550        9.3265196673        0.9564271972
  C        15.9430155732       10.1249294874        1.9603923781
  C        16.4909182728       11.0573165203        2.6487584172
  C        15.7318052933        8.4082817680        0.1938940770
  C        15.6317667691        8.3279598330       -1.0979142094
  C        16.1564226205        9.1897893944       -1.9116484966
  C         7.9371637318        1.9933911706        8.0739216787
  C         7.3239636791        3.0041953230        8.8076725302
  C         6.4488288492        3.1161156151        9.8219391180
  C         5.9380304374        4.0298536686       10.5864081037
  C         5.9872845414        5.3648125152       10.5841978811
  C         6.8418901654        5.2856024086        9.5609580690
  C         7.3727723400        4.3435131507        8.8672579513
  C         5.4605147091        6.3116934557       11.3479679267
  C         5.4267846396        6.4506943764       12.6402120993
  C         5.9332220117        5.5925093923       13.4678244504
  C        32.0956027618       30.1777858202        8.0373395230
  C        32.6897671794       29.1689021698        8.7817638600
  C        33.6003306143       29.0772533882        9.7587854619
  C        34.1046023918       28.1593541747       10.5209786706
  C        34.0232460719       26.8253835524       10.5568583113
  C        33.1636429311       26.8988677830        9.5378191451
  C        32.6523471077       27.8303534171        8.8165662929
  C        34.5455649298       25.8917589955       11.3382059056
  C        34.5842388577       25.7809034242       12.6316360948
  C        34.0837862669       26.6546995361       13.4445820701
  C         4.8555838889        7.3809417639       13.4036961229
  C         4.8333707615        7.3552704531       10.8975805969
  C        32.0524397490       30.2235432960        3.4994711297
  C        32.6814243872       29.2231421696        2.7657494915
  C        33.5702326950       29.1447837048        1.7674617442
  C        34.0843051753       28.2369971456        0.9987970441
  C        34.0390121113       26.9004051789        0.9677031006
  C        33.1829657051       26.9621641354        1.9921029467
  C        32.6576176850       27.8862559269        2.7118312862
  C        34.5640754235       25.9583425558        0.1953548135
  C        34.5964611989       25.8167889918       -1.0957193752
  C        34.0891323962       26.6686383954       -1.9276498629
  C        24.7779834517       24.8469443586       -1.8585163288
  C        24.7585168522       24.8388231749        0.6550701957
  C         7.9606792605        2.0595487187        3.4717064765
  C         7.3449645763        3.0786534088        2.7584086579
  C         6.4809774744        3.1498785275        1.7400226471
  C         5.9490241308        4.0683214537        0.9919222807
  C         5.9843913582        5.4081744135        0.9791395105
  C         6.8370094059        5.3447301408        2.0048559101
  C         7.3732531541        4.4162986573        2.7100443307
  C         5.4613830891        6.3481215846        0.2045940767
  C         5.4267994937        6.4703507372       -1.0889059601
  C         5.9336518868        5.6004283414       -1.9040847716
  O         0.5690306080       13.1859589948        3.2962329864
  O         2.2757720885       13.3687707865        4.4163431303
  O        38.5733278297       15.7470606608        5.7505562940
  O        39.4969425052       19.2565639498        3.4776562220
  O        37.7109315361       18.9545181821        4.4466745039
  O         0.8879768724       15.6196105518        4.7340481496
  O        39.4462740832       19.1843773934        8.0450580906
  O        37.6747540068       18.8896561054        7.0728461250
  O        38.8433686669       16.7481231127        7.5187261985
  O         1.9745894609       16.9602827669        5.7439940847
  O        38.0224754202       12.8683036471        4.5011290499
  O        -1.8954805847       12.8507629950        6.9321493628
  O         0.5747882604       13.1611575115        8.2567897446
  O         2.2502692483       13.3248217598        7.1010704326
  O        12.1635615508        0.7566143305        3.2873855757
  O        11.1978804879        2.1667451849        4.4144673215
  O        30.9912391215       32.4353248381        5.7390425466
  O        27.4391963968       31.3731358537        3.4472114007
  O        28.6155645187       30.0358408445        4.4923901439
  O         9.9986526938       -0.1254416164        4.7114385189
  O        27.5846327845       31.4688366990        8.1626400979
  O        28.6414996274       30.0502278004        7.1199144971
  O        29.9671935162       32.2061901037        7.5917486724
  O         8.2694786587        0.0900475939        5.7640233188
  O        33.7090826876       33.3673833663        4.5036618670
  O        13.7131344524       -1.1953110981        7.0242031484
  O        12.2510558284        0.8446864056        8.2959299618
  O        11.2001072318        2.1680620366        7.1118677886
  O        17.1508786873       17.0805618699        3.3013322366
  O        16.4514178383       15.5131297539        4.4141787388
  O        20.3472773853       17.4851247811        5.7476966627
  O        22.9180867993       14.9376861115        3.4789669942
  O        23.5386688068       16.6201420570        4.4826760777
  O        19.0968051341       15.5921426396        4.7343214185
  O        22.8785262429       15.0093863184        8.0451158539
  O        23.5105887301       16.6904203332        7.0750431786
  O        21.0794952202       16.7580700432        7.5114013252
  O        19.7109055377       13.9782254708        5.7435535096
  O        18.1230084676       19.4042561030        4.4986873335
  O        18.0883595816       19.3858459213        6.9307087445
  O        17.1249286576       17.0903550597        8.2553580033
  O        16.4310469220       15.5550638795        7.0998663681
  O         2.8153686624       17.0812969689        8.2166568195
  O         3.5133966192       15.5140220983        7.1024676938
  O        39.5655460494       17.4879465477        5.7637410403
  O        36.9974506154       14.9376949425        8.0376668703
  O        36.3760809553       16.6183363664        7.0330009318
  O         0.8705890174       15.5919930331        6.7866161760
  O        36.9936976409       14.9556410810        3.4603335616
  O        36.3792891088       16.6388182012        4.4370946680
  O        38.8239647544       16.7429362691        4.0020110888
  O         0.2533189694       13.9787789535        5.7802959770
  O        41.7941194149       19.4044930162        7.0205828866
  O         1.8806740055       19.3871231473        4.5886180763
  O         2.8415631163       17.0907277160        3.2621415079
  O         3.5342981574       15.5559867329        4.4190702189
  O        19.3946612792       13.1908960917        8.2168380585
  O        17.6888255788       13.3719568136        7.1024117113
  O        21.3446592031       15.7558972373        5.7713764093
  O        20.4285974296       19.2586751330        8.0389995569
  O        22.1935126954       18.9506893637        7.0328629148
  O        19.0795894707       15.6181393728        6.7847398660
  O        20.4674179866       19.1825359769        3.4754150650
  O        22.2421517148       18.8857427519        4.4464018467
  O        21.0783747413       16.7550630131        4.0069672838
  O        17.9928006186       16.9600584310        5.7746337292
  O        21.8958876460       12.8704551007        7.0195482138
  O        21.8622795636       12.8492772430        4.5881122618
  O        19.3919178492       13.1612316582        3.2641311811
  O        17.7173176249       13.3256670983        4.4196935426
  O         7.7862547494        0.7475850192        8.2533917868
  O         8.7471911613        2.1727672275        7.1256283048
  O        28.9173739005       32.4327334023        5.8655421682
  O        32.4596980670       31.3790950856        8.1107361637
  O        31.2705309780       30.0250848971        7.0975335358
  O         9.9860343760       -0.1172167281        6.8689020958
  O        32.3387411714       31.4511573664        3.4437920618
  O        31.2283636474       30.0442328494        4.4314005900
  O        29.9285131469       32.2106875105        3.9936633856
  O        11.6969856393        0.0829628164        5.7796685033
  O        26.2164843472       33.3595565458        7.0217450725
  O         6.2512343221       -1.1933559067        4.5774213145
  O         7.6958148007        0.8339258090        3.3083120481
  O         8.7317824252        2.2317887117        4.4575210627
 Zr        -0.7691839966       14.7244596473        4.0689879384
 Zr        39.0739062095       14.6588276744        7.3504703783
 Zr        11.4997568714       -1.1593669079        3.9820177073
 Zr        31.6148238473       33.3594570967        7.5401123514
 Zr        19.1638915491       17.4645966708        4.0686140131
 Zr        19.1489047842       17.5978574586        7.3432957035
 Zr         0.7982928743       17.4651412776        7.4491147464
 Zr        40.7696508205       17.5990714189        4.1713995447
 Zr        20.7373165294       14.7410857246        7.4505857215
 Zr        20.8446256038       14.6607322764        4.1740971061
 Zr         8.4867139601       -1.1743626567        7.5860572528
 Zr        28.2938667246       33.3901547679        4.0330765169
 Zr         2.2533831765       14.8099405146        5.7609029543
 Zr        37.6641939674       17.4147822472        5.7445949403
 Zr         9.9735121610        1.4394420947        5.7717046777
 Zr        29.9467590971       30.8043399853        5.7662216737
 Zr        17.7131451723       14.8110876469        5.7583653587
 Zr        22.2402578672       17.4236081923        5.7602200428
  H        28.0837603895       32.4548786301       18.1739117962
  H        28.0163757960       33.4777127492       10.2731162729
  H        31.7990798111       32.5496240425       18.1616675337
  H        32.1694673154       32.5583882456       10.0219515834
  O        31.3934626038       33.1916870673        9.7439121240
  O        28.5876955253       33.3021192311       18.5056002377
  O        28.8834981945       33.3027918791        9.7508575236
  O        31.2147284855       33.3429094891       18.4807494181
  O        29.2746338681       33.1588413161       12.6043761627
  H        28.2878819065       33.5606606030       12.5951102394
  O        30.8502768953       33.9254617533       15.7239646908
  H        31.8612704693       33.6912477454       15.8524612192
  O        30.9901967218       33.0567316892       12.6532592512
  H        32.0220214064       33.2528260007       12.6510870325
  O        29.1086679748       33.7995134035       15.6391333352
  H        28.0926175134       33.5144956457       15.6431469152
 Ni        30.1827982221       33.3095843164       11.0400646416
 Ni        30.0832273255       33.4684860065       14.1704800524
 Ni        29.8703599627       33.5938738519       17.3194224801
  O        29.7961100676       31.6447587587       16.9248232557
  O        29.5736979644       35.4015912914       17.4678504774
  H        28.9925597048       35.6993523796       16.5913216953
  O        30.1129188005       31.5693655960       14.2297327615
  H        30.9204838066       31.5698840490       13.4784749303
  O        30.3130539868       35.2961863981       13.8657323405
  O        29.9878186807       31.0395978597       10.9457642326
  O        30.5428729300       35.0455656595       10.9568573654
  H        30.4037994586       30.8404843826       17.1540911615
  H        29.9424770444       31.3795970281       15.9499975125
  H        28.7961785910       35.8241872528       18.1490092591
  H        29.4006860041       31.2499741724       13.4718541930
  H        30.8038860201       35.6775963650       13.0049616749
  H        31.1252178241       35.5337025397       14.5443161671
  H        29.8655088643       35.6010936190       10.3742782454
  H        31.2403223895       35.3291170950       10.1833855787
  H        30.5924318513       30.2766631611       10.6355069319
  H        29.1537985561       30.5789545753       10.5435198497
  O        40.5482252776       17.1580132664        9.5222682654
  H        39.9897720333       14.3202303492        9.9916588538
  H        39.9242416157       15.8665978583        9.7478860162
  H        41.3991469667       17.1505909067       10.0793686302
  O        39.3583600200       15.0056632958        9.5577686803
  O        39.3489342295       15.0683229569       18.6139734127
  H        41.5233930962       16.9728164347       18.1427514809
  H        40.1504068778       16.2573674889       18.3839172613
  H        39.7647406810       14.3355879953       18.0440580669
  O        40.6132980815       17.1777519167       18.5749811422
  H        18.3941995488       16.9738497014        9.9915765640
  H        19.7676314108       16.2554797387        9.7484275516
  H        20.1444916510       14.3403765356       10.0825617534
  O        19.3040566104       17.1766779797        9.5576182413
  O        20.5707142968       15.0720574873        9.5216387452
  H        19.9273066507       14.3200091048       18.1414724917
  H        19.9912806697       15.8678056283       18.3849419705
  H        18.5204058335       17.1522200057       18.0511015263
  O        19.3674319854       17.1560699317       18.6112911107
  O        20.5579856022       15.0068674598       18.5752408490
     585
 i =        3, E =    -12182.6108772226
  H         1.0887589054       10.9586436621        1.5774933726
  H         1.8915644834        9.4790859509        0.4807296914
  H         4.9064383599       10.0434591048        2.1334384757
  H         4.0154075869       11.4691563556        3.2492253629
  H         3.5249430335        9.9195609547       -1.5367929744
  H        38.9450701154       21.3620821589        1.6280871152
  H        38.1459566223       22.8180340859        0.4981128689
  H        35.1499627727       22.3573510691        2.2386022502
  H        36.0519937861       20.9755371178        3.3892514267
  H        36.4892320960       22.3523667260       -1.4952630917
  H         4.7614602476        7.3605996497        1.4961122911
  H        38.8977108339       21.2748999982        9.9228625215
  H        38.1040819639       22.7248549504       11.0618360586
  H        35.0940085711       22.2454087818        9.3553280424
  H        35.9941486694       20.8813365741        8.1863339595
  H        36.4693203817       22.3218593677       13.0993078313
  H        29.9526054882       15.6815353175       10.0134476590
  H        37.8720783324       12.7528943296        5.5394017089
  H         1.0746328526       10.9171566112        9.9661968711
  H         1.8889154180        9.4303340911       11.0470281597
  H         4.8918668425       10.0088164615        9.3866654332
  H         4.0006474546       11.4426896691        8.2848144743
  H         3.5204429703        9.9069955558       13.0457561289
  H        37.1604585320       12.7282536757        7.3342920143
  H        37.0546374734       12.9209035759        4.2385393379
  H        38.3672955264       16.9987638700        8.3330702283
  H         0.2928824778       12.9928708629        5.7551583093
  H        13.7445319929        2.3176536900        1.4524221459
  H        14.6411392819        3.7604795181        0.3592762890
  H        12.8492918338        6.1099300329        2.2165439323
  H        12.0752251715        4.6268649953        3.3271354704
  H        13.4325885090        5.0531333019       -1.5564929926
  H        25.9217549504       29.8493562255        1.6764717467
  H        25.1317120962       28.4129022979        0.5091917212
  H        27.0547176371       26.0859641275        2.2243717181
  H        27.7766288999       27.5442243745        3.4007951864
  H        26.3610671770       27.2207626896       -1.5021800309
  H        15.2214568977        7.2958414135        1.4796630313
  H        26.0283923850       29.9397767538        9.9987862627
  H        25.1692906937       28.4957475065       11.1296556040
  H        27.0006670776       26.1359913007        9.3256788652
  H        27.7427972810       27.6047282401        8.1724039937
  H        26.3725766380       27.2365185577       13.0922733190
  H        35.2250836736       24.8838720787       10.0417138998
  H        33.9180326011       33.3096812979        5.5334534125
  H        13.8658207142        2.3971472566        9.9627412537
  H        14.6853319977        3.8734582298       11.0834468392
  H        12.7490102831        6.1623959926        9.3361432276
  H        11.9798613659        4.6754139725        8.2273885304
  H        13.4373582568        5.0702309706       13.0380085661
  H        34.2649800246       32.6898109241        7.4032181490
  H        34.1689400306       32.5044297688        4.2591157989
  H        30.0047970470       31.7037329506        8.4092632555
  H        12.5089068719        0.6496249541        5.7534145650
  H        14.9599097746       17.7525663848        1.5797345526
  H        13.2786598360       17.8043315651        0.4801643707
  H        12.2516767160       14.9111085833        2.1229812714
  H        13.9315836390       14.9598313328        3.2373112439
  H        12.8371917929       16.1700447413       -1.5411620860
  H        24.9727019775       14.3995782859        1.6061660420
  H        26.6179792089       14.3537916490        0.4568104251
  H        27.7705922530       17.1442954324        2.2149088894
  H        26.1401598284       17.0565366793        3.3887862592
  H        27.1027504503       15.9993640869       -1.5494501232
  H         9.9970541400       16.3881234897        1.4800677409
  H        24.9530518999       14.4323670722        9.9243429029
  H        26.6134573613       14.3659798570       11.0495010162
  H        27.7665506719       17.1506759523        9.2843672676
  H        26.1228846506       17.0803738285        8.1324908462
  H        27.0999954254       16.0038293353       13.0503892912
  H        24.6343830391       24.9676006313       10.0425609848
  H        18.1000812692       19.5916859063        5.5378615056
  H        14.9314935480       17.7849912863        9.9564599876
  H        13.2355028589       17.8240745492       11.0388199289
  H        12.2422462396       14.9216953415        9.3918690935
  H        13.9298020408       14.9737179379        8.2902283988
  H        12.8313000944       16.1756276769       13.0397200475
  H        18.4329640725       20.2210870283        7.3342185957
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  C         7.2938217821        4.2897064686        8.9552188890
  C         5.4705530364        6.3219018634       11.3970268024
  C         5.3825328086        6.4953438907       12.6356882625
  C         5.8437966170        5.7225220298       13.4946597770
  C        32.0564766415       30.1830808168        8.0481984746
  C        32.6227176426       29.2153308234        8.7860603433
  C        33.5195826081       28.9703487167        9.7480951112
  C        34.0272971317       28.0841220722       10.4766692951
  C        34.0477570721       26.7604227254       10.6258077376
  C        33.2282279221       26.9867637139        9.6001136040
  C        32.7239903744       27.8819452852        8.9106548787
  C        34.5392212933       25.8831546178       11.3871338326
  C        34.6302965189       25.7371055902       12.6271419062
  C        34.1723789748       26.5241374852       13.4728138304
  C         4.8777106140        7.3933407545       13.4205472107
  C         4.8246820967        7.3509232820       11.0419464463
  C        32.0273934801       30.2327569047        3.5021934691
  C        32.6184795601       29.2688253134        2.7689219198
  C        33.4977412445       29.0332133773        1.7861670294
  C        34.0102976664       28.1579191494        1.0480794522
  C        34.0623000250       26.8339986177        0.8991010463
  C        33.2437259876       27.0510069291        1.9304369973
  C        32.7322047746       27.9402374702        2.6217708291
  C        34.5540471453       25.9464058957        0.1470238739
  C        34.6400234643       25.7715087858       -1.0903817856
  C        34.1771225693       26.5362866039       -1.9544898912
  C        24.7987923678       24.8350414788       -1.8752777644
  C        24.7457663234       24.8473461878        0.5148741003
  C         7.9799894007        2.0417106756        3.4778962560
  C         7.4086043335        3.0306510037        2.7646118556
  C         6.5578197721        3.2567322606        1.7578741556
  C         6.0306582449        4.1431156640        1.0347026871
  C         5.9653075103        5.4726831383        0.9070584232
  C         6.7807477689        5.2543660215        1.9387692032
  C         7.2996510685        4.3618296536        2.6194476782
  C         5.4701757907        6.3575081593        0.1553414838
  C         5.3821088608        6.5150364894       -1.0850046760
  C         5.8443896600        5.7300542094       -1.9321970697
  O         0.5906474778       13.2729864724        3.3729285409
  O         2.1705897580       13.4852530638        4.4433304439
  O        38.6949747163       15.8703745005        5.7508224126
  O        39.4722478773       19.1672655186        3.5450278679
  O        37.8134156102       18.8475097664        4.4728027975
  O         0.8606945351       15.6202680213        4.8705011309
  O        39.4183836323       19.0891524083        7.9746198350
  O        37.7763867324       18.7855438366        7.0435267297
  O        38.9074209686       16.7220032867        7.4190506705
  O         1.8882745465       16.8935536144        5.7456948565
  O        38.0778231217       12.9439624737        4.5231400519
  O        -1.8610076032       12.9218958612        6.9095461543
  O         0.5975539599       13.2372916081        8.1640832634
  O         2.1561668131       13.4444330335        7.0796302286
  O        12.0448877883        0.7179522674        3.3550057379
  O        11.1408672718        2.0129314280        4.4389428562
  O        30.8372848520       32.4900854569        5.7259190765
  O        27.5370064175       31.3925855915        3.4912851206
  O        28.6641848568       30.1665762494        4.4992656798
  O        10.0214235882       -0.1546300336        4.8533577719
  O        27.7042404742       31.5027781183        8.1126967736
  O        28.6961110360       30.1841516726        7.1144096868
  O        29.9577338791       32.3156061364        7.5173634617
  O         8.3791182960        0.0514152108        5.7660296345
  O        33.6034421260       33.3771470956        4.5181982250
  O        13.6108850407       -1.2061905688        7.0137062247
  O        12.1906976425        0.8226642438        8.2197955869
  O        11.1331898687        2.0152238153        7.0998075820
  O        17.2175564985       17.0183517295        3.3796781119
  O        16.6095027257       15.5463020938        4.4430323454
  O        20.3800595254       17.3870237647        5.7415603285
  O        22.8515137485       15.0055163759        3.5476276544
  O        23.3762495582       16.5900189184        4.5063252699
  O        19.1280344035       15.6171512630        4.8714303978
  O        22.8121068255       15.0804208603        7.9740888088
  O        23.3552503876       16.6521497891        7.0363405116
  O        21.0506923743       16.7242082174        7.4177785060
  O        19.7072620574       14.0979066980        5.7428209504
  O        18.1606714090       19.3173859336        4.5199066812
  O        18.1316880737       19.3215810859        6.9079299029
  O        17.1792369412       17.0330908683        8.1628823485
  O        16.5871275415       15.5760947555        7.0757134370
  O         2.7487160751       17.0183441187        8.1374197234
  O         3.3604277391       15.5473216722        7.0757222713
  O        39.5132491718       17.3260146383        5.7664413320
  O        37.0630318044       15.0030624444        7.9701657736
  O        36.5263736139       16.5850269261        7.0135583155
  O         0.8467454971       15.6201652091        6.6501395855
  O        37.0571941420       15.0302522603        3.5242901928
  O        36.5215592996       16.6052047619        4.4637474920
  O        38.8622752820       16.6992098379        4.1074988739
  O         0.2633819257       14.0904245539        5.7825471194
  O        41.7567547385       19.3184200348        6.9998063766
  O         1.8386415585       19.3241347484        4.6114162484
  O         2.7879457489       17.0333420359        3.3537913410
  O         3.3817895938       15.5775107661        4.4414174566
  O        19.3730683554       13.2806300723        8.1376622561
  O        17.7957698912       13.4938106863        7.0736330393
  O        21.2628284399       15.8320609831        5.7751099504
  O        20.4544788752       19.1684342997        7.9705556357
  O        22.0857736220       18.8242118145        7.0081428567
  O        19.1043733656       15.6250901987        6.6535565847
  O        20.4961749554       19.0873963295        3.5471372192
  O        22.1325750980       18.7676256802        4.4851520053
  O        21.0265121592       16.7391897396        4.1009973146
  O        18.0879366859       16.8923414991        5.7718093855
  O        21.8403145626       12.9458249620        6.9981277826
  O        21.8281521361       12.9193992587        4.6109559793
  O        19.3693561482       13.2367070831        3.3575131192
  O        17.8139382027       13.4487733612        4.4441435802
  O         7.9040222425        0.7062804391        8.1882925374
  O         8.8039323027        2.0232806147        7.1056722423
  O        29.0682863252       32.4837007357        5.8749201131
  O        32.3486980058       31.4048093358        8.0812712137
  O        31.2195103650       30.1551960079        7.0931647584
  O         9.9687209289       -0.1414414023        6.7124216470
  O        32.2250285655       31.4825585855        3.4989286863
  O        31.1858525739       30.1782974305        4.4471850591
  O        29.9254991282       32.3124906171        4.0642874408
  O        11.5889352296        0.0432321591        5.7768286367
  O        26.3224586179       33.3658100397        6.9984645399
  O         6.3533113166       -1.2018932428        4.5907606216
  O         7.7530591364        0.8020851442        3.3790173136
  O         8.8023978869        2.0851756488        4.4553966736
 Zr        -0.7266135742       14.7955350332        4.1501486945
 Zr        39.1176145561       14.7365474540        7.2604339013
 Zr        11.3853836059       -1.1739685758        3.9968988299
 Zr        31.5030530258       33.3371625746        7.5281710463
 Zr        19.2126749131       17.3890510622        4.1487178727
 Zr        19.1955690376       17.5212193546        7.2511863920
 Zr         0.7523384870       17.3937375714        7.3700474949
 Zr        40.7254423490       17.5220215086        4.2626893821
 Zr        20.6948424355       14.8224167257        7.3696191410
 Zr        20.8028911577       14.7370526668        4.2635653244
 Zr         8.6067980365       -1.1946540626        7.5688963905
 Zr        28.4026042172       33.3790693317        4.0504115877
 Zr         2.1969457107       14.8423991639        5.7646945494
 Zr        37.6878643616       17.3990524007        5.7442891579
 Zr         9.9703835484        1.3811371761        5.7721536795
 Zr        29.9470718667       30.8435383891        5.7599353309
 Zr        17.7897752630       14.8538969573        5.7563196373
 Zr        22.1322276143       17.3598139160        5.7600442657
  H        28.1359162196       32.4953630580       18.1590306151
  H        28.1095926472       33.4610733805       10.2699341402
  H        31.7462171928       32.5849599788       18.1494291391
  H        32.1007159994       32.6091617768       10.0447051536
  O        31.2182390392       33.1806216080        9.7627690678
  O        28.7725920551       33.3141654925       18.5032501336
  O        29.0247742810       33.2924626603        9.7722134376
  O        31.0396149046       33.3387271565       18.4789723689
  O        29.4947255213       33.2123249685       12.6163852251
  H        28.3968032019       33.5021198035       12.5967400034
  O        30.6547450611       33.8451947577       15.7190866297
  H        31.7436315933       33.7291200010       15.8537356770
  O        30.7770204867       33.1498726325       12.6581285648
  H        31.8876302140       33.2158082149       12.6363543921
  O        29.3263682477       33.7333900606       15.6406417525
  H        28.2181313358       33.5683418796       15.6452227511
 Ni        30.1833425021       33.3568935186       11.0194335826
 Ni        30.1135715364       33.4009544159       14.1831961869
 Ni        29.8568548830       33.5331645069       17.3284983261
  O        29.8110189555       31.8094028592       16.9754421320
  O        29.6170476964       35.1764374447       17.4688441268
  H        28.9927153302       35.6945820063       16.5815907811
  O        30.0784765667       31.8193655960       14.2602003292
  H        30.9425067550       31.5817326779       13.4250421588
  O        30.2570458812       35.0789970082       13.8913190546
  O        29.9909208413       31.1307670549       10.9471370547
  O        30.5120543792       34.8504022210       10.9536711826
  H        30.3766338825       30.8954634066       17.1276597270
  H        29.9538596464       31.4085971593       16.0067601393
  H        28.8084878238       35.8531901307       18.1494664495
  H        29.3993799328       31.2730148657       13.4261500582
  H        30.7822295276       35.6620936900       13.0464537303
  H        31.1381249645       35.5365764499       14.5545534688
  H        29.8868000674       35.5541783298       10.3539172279
  H        31.2191423527       35.3445248209       10.1539854893
  H        30.5654380404       30.3277563772       10.5987557183
  H        29.1868554276       30.5806638500       10.4914607366
  O        40.5383507598       17.1382816493        9.4470251998
  H        39.9879094312       14.3495312667        9.9878334504
  H        39.9394443744       15.8656472604        9.7226624244
  H        41.3784605804       17.1439725437       10.0621092802
  O        39.3599709781       15.0274372619        9.4654653199
  O        39.3633798399       15.0841485570       18.6906361179
  H        41.4976647076       16.9598477669       18.1456971174
  H        40.1585045813       16.2443830750       18.4096357738
  H        39.7609559863       14.3556726675       18.0608393642
  O        40.5952187850       17.1653344763       18.6653570279
  H        18.4205804634       16.9610768239        9.9876522519
  H        19.7602317632       16.2413938348        9.7231282996
  H        20.1497839316       14.3627976626       10.0645852274
  O        19.3223711404       17.1626642151        9.4640444925
  O        20.5572408730       15.0902186134        9.4434330213
  H        19.9296082896       14.3494304325       18.1448775684
  H        19.9759816760       15.8683868740       18.4115334765
  H        18.5420987370       17.1455665101       18.0689417601
  O        19.3768081603       17.1352815763       18.6882202733
  O        20.5551826546       15.0293522430       18.6697656534
     585
 i =        4, E =    -12232.6839261686
  H         1.0856967129       10.9625373823        1.5785409577
  H         1.8912148544        9.4770217817        0.4758028230
  H         4.9112037871       10.0401460590        2.1342241117
  H         4.0148279270       11.4714583101        3.2519726473
  H         3.5194064239        9.9263280722       -1.5343121982
  H        38.9481933813       21.3583582153        1.6286028078
  H        38.1461704147       22.8199589471        0.4931414837
  H        35.1454857690       22.3611753769        2.2399323860
  H        36.0521347380       20.9731437971        3.3925833525
  H        36.4948831164       22.3459799195       -1.4927310322
  H         4.7601505142        7.3599678266        1.5064760146
  H        38.9010175751       21.2712543936        9.9223248677
  H        38.1041775067       22.7267416146       11.0666209111
  H        35.0897051421       22.2492698815        9.3538752155
  H        35.9943670014       20.8791987689        8.1830732407
  H        36.4748596352       22.3154952194       13.0969239889
  H        29.9526626927       15.6804065359       10.0033725043
  H        37.8727632943       12.7520682470        5.5417595143
  H         1.0710075903       10.9209608429        9.9654344471
  H         1.8884876442        9.4282100726       11.0520436494
  H         4.8967644760       10.0057808154        9.3857941294
  H         4.0001855673       11.4451708801        8.2817824785
  H         3.5147996734        9.9138137015       13.0432060388
  H        37.1656354820       12.7278431814        7.3294615983
  H        37.0649372195       12.9217238515        4.2436906887
  H        38.3801729815       16.9921482925        8.3292454366
  H         0.2920548448       13.0043246155        5.7553690691
  H        13.7414145176        2.3139081127        1.4535966323
  H        14.6420660818        3.7615761398        0.3547867895
  H        12.8505846661        6.1152434976        2.2175903740
  H        12.0737218816        4.6248501204        3.3295887073
  H        13.4299072688        5.0451091192       -1.5541629967
  H        25.9237404126       29.8550212412        1.6762487291
  H        25.1297854557       28.4120462805        0.5045880818
  H        27.0537784098       26.0803277815        2.2257885618
  H        27.7785881439       27.5451356481        3.4045152641
  H        26.3641353507       27.2286713776       -1.4999727683
  H        15.2227293568        7.2948669682        1.4897446940
  H        26.0313197149       29.9456994225        9.9988471356
  H        25.1681339350       28.4946531353       11.1342284238
  H        26.9992230366       26.1307347138        9.3236722925
  H        27.7448582288       27.6063083876        8.1681437952
  H        26.3750484207       27.2446052979       13.0899677135
  H        35.2263927207       24.8844168530       10.0311849611
  H        33.9197502622       33.3106540359        5.5312913955
  H        13.8631017152        2.3916177828        9.9630832152
  H        14.6865796915        3.8744014270       11.0877806938
  H        12.7496814120        6.1677168148        9.3348333972
  H        11.9780953039        4.6734456111        8.2239291958
  H        13.4340462390        5.0619954516       13.0357583598
  H        34.2601874539       32.6951589737        7.3983513492
  H        34.1618571349       32.5147245682        4.2628218449
  H        30.0041909498       31.7232100899        8.4067969152
  H        12.5002261470        0.6515982869        5.7502897239
  H        14.9647488153       17.7530339503        1.5810309462
  H        13.2770843837       17.8056433545        0.4752613619
  H        12.2464166952       14.9087271628        2.1237141217
  H        13.9340168360       14.9594353780        3.2399182239
  H        12.8458863263       16.1712753608       -1.5387185555
  H        24.9678192155       14.3990995843        1.6072861369
  H        26.6195095252       14.3529459599        0.4521054832
  H        27.7759777485       17.1457726023        2.2161122292
  H        26.1378224315       17.0570020691        3.3916709191
  H        27.0944321642       15.9977429878       -1.5470532723
  H         9.9971018129       16.3896504774        1.4905487383
  H        24.9482791436       14.4318413347        9.9234517847
  H        26.6150219186       14.3654163327       11.0541334104
  H        27.7717944882       17.1519641447        9.2830699943
  H        26.1205746205       17.0806106321        8.1297073408
  H        27.0917002659       16.0021095286       13.0479172388
  H        24.6331957585       24.9683230104       10.0324732079
  H        18.0984915962       19.5897800260        5.5402876900
  H        14.9366860938       17.7861164113        9.9554897480
  H        13.2338529867       17.8255754566       11.0437437091
  H        12.2371890797       14.9189644576        9.3910423890
  H        13.9323582268       14.9730003778        8.2873186935
  H        12.8400687459       16.1769403669       13.0371886589
  H        18.4310525129       20.2152177622        7.3284835928
  H        18.6433800952       20.2104071570        4.2469224556
  H        21.5255600995       17.0367844336        8.3410092748
  H        17.1261862113       17.4143241418        5.7548075243
  H         4.9994613108       17.7518776517        9.9397817087
  H         6.6871454330       17.8047628002       11.0449509580
  H         7.7209447561       14.9117021527        9.3904918331
  H         6.0341113934       14.9632044953        8.2736834560
  H         7.1195683101       16.1701986261       13.0571798674
  H        34.9325521020       14.3921618875        9.8959705060
  H        33.2755828545       14.3450459757       11.0413018760
  H        32.1368492226       17.1496786159        9.2852483683
  H        33.7780221618       17.0613576290        8.1164130813
  H        32.8101518827       15.9795856795       13.0482710400
  H         9.9696496768       16.3905616894       10.0274967000
  H        34.9360774285       14.3722167962        1.5922928821
  H        33.2752116658       14.3241821060        0.4534462445
  H        32.1321727005       17.1234617516        2.2132712600
  H        33.7754208920       17.0391237129        3.3778661696
  H        32.8106757196       15.9687509083       -1.5466111342
  H        35.2804499799       24.9934710397        1.5168798181
  H        41.8171807744       19.5890661152        5.9786718341
  H         5.0287785664       17.7858713457        1.5617423116
  H         6.7312283167       17.8249021142        0.4738059297
  H         7.7287152714       14.9199319852        2.1286058106
  H         6.0339409381       14.9739379680        3.2319169270
  H         7.1254007763       16.1762687003       -1.5191923280
  H        41.4858429473       20.2143473831        4.1869452477
  H        41.2749789859       20.2111826176        7.2714129210
  H        38.3920058026       17.0267082569        3.1812978854
  H         2.8430704660       17.4169112220        5.7641111861
  H        18.8648960307       10.9566227590        9.9416442493
  H        18.0473385183        9.4789525756       11.0473681566
  H        15.0257459893       10.0841312482        9.4061489799
  H        15.9348778988       11.5040047833        8.2837488433
  H        16.4349383327        9.9366243499       13.0711807884
  H        20.9995654826       21.3160579938        9.9080421122
  H        21.8028331734       22.7631184723       11.0604578231
  H        24.7889178380       22.3425844854        9.2862167294
  H        23.8779102685       20.9740726837        8.1145396247
  H        23.4632406105       22.3123765019       13.0493860975
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  O         2.1400378536       13.4896494444        4.4173250549
  O        38.7376843827       16.0960840064        5.7294181812
  O        39.4613509232       19.1675323816        3.5618570115
  O        37.8403766690       18.8645175113        4.4659762845
  O         0.8883899018       15.6307314524        5.0044860661
  O        39.4052722725       19.0909530571        7.9514174993
  O        37.8110143203       18.8009125638        7.0524070081
  O        38.9863808654       16.7005426261        7.3608251845
  O         1.7553378761       16.8705771887        5.7293417937
  O        38.0712887763       12.9516801999        4.5222004153
  O        -1.8626765967       12.9306959879        6.9105515566
  O         0.6169492975       13.2493316814        8.1539907866
  O         2.1279528894       13.4440655299        7.1094486739
  O        12.0256750361        0.7323630579        3.3676925604
  O        11.1503946924        1.9974560755        4.4057707868
  O        30.7395460720       32.4267614323        5.6853667921
  O        27.5437381960       31.3870294108        3.5084315426
  O        28.6394495811       30.1881865013        4.4862479043
  O        10.0418919371       -0.0864836918        4.8399676733
  O        27.7120256376       31.4907518550        8.0948106997
  O        28.6755848577       30.2150865516        7.1227818414
  O        29.9599298700       32.4498773873        7.5112255147
  O         8.4258651569        0.0642276576        5.7695519894
  O        33.6015801783       33.3632000050        4.5175988515
  O        13.6049421332       -1.2167068991        7.0184766738
  O        12.1821792495        0.8217450523        8.2103380050
  O        11.1464146783        2.0010185782        7.1274339383
  O        17.2232502235       16.9972847884        3.3988536577
  O        16.6210030464       15.5714670672        4.4104693905
  O        20.3823572466       17.2043817488        5.7287046343
  O        22.8559307773       15.0124137329        3.5651866535
  O        23.3664531867       16.5457005042        4.5046202440
  O        19.1135759900       15.6075452930        4.9835317460
  O        22.8115780823       15.0929712213        7.9398235861
  O        23.3640525861       16.6079537576        7.0483657060
  O        20.9229236868       16.6502074583        7.3301892010
  O        19.7110179223       14.1553860091        5.7330869526
  O        18.1721433422       19.3196250602        4.5205528779
  O        18.1403969357       19.3184811178        6.9086754327
  O        17.1836390457       17.0091690933        8.1489744747
  O        16.5974147679       15.6014671006        7.1075563588
  O         2.7482874177       16.9987282095        8.1242332209
  O         3.3439265380       15.5714589220        7.1054241437
  O        39.3720502385       17.1549947743        5.7866995856
  O        37.0568521829       15.0117446045        7.9533726637
  O        36.5298263831       16.5493841899        7.0194424829
  O         0.8761423254       15.5816996988        6.5197703224
  O        37.0463208856       15.0398803698        3.5442939154
  O        36.5167032055       16.5682772672        4.4518795474
  O        38.9369322496       16.6381709188        4.1763881285
  O         0.2298070522       14.1973736478        5.7925851271
  O        41.7471667831       19.3212934093        7.0011491423
  O         1.8305523073       19.3215213933        4.6100252618
  O         2.7865412277       17.0108392000        3.3648251358
  O         3.3677414377       15.6010648801        4.4117607306
  O        19.3587748302       13.2958098171        8.1197010427
  O        17.8273280236       13.4921560445        7.1031002801
  O        21.1595146610       15.9455946309        5.8035742100
  O        20.4630606270       19.1663209021        7.9508925104
  O        22.0445149779       18.8416986955        7.0108579062
  O        19.1424254015       15.6521397899        6.5274129528
  O        20.5047939266       19.0816273638        3.5802704514
  O        22.0965941466       18.7956838253        4.4749728462
  O        20.9286427859       16.6948742281        4.1680541368
  O        18.1805476986       16.8785391548        5.7929611986
  O        21.8464198135       12.9547342535        6.9964488607
  O        21.8305681598       12.9278882362        4.6102464142
  O        19.3508597225       13.2531472529        3.3715690598
  O        17.8421494293       13.4448985403        4.4121934145
  O         7.9189326445        0.7217640071        8.1749550645
  O         8.7949238752        2.0029245710        7.1292791421
  O        29.1841119344       32.4274392084        5.9461809060
  O        32.3370762466       31.4043626922        8.0663823351
  O        31.2371972004       30.1828846186        7.1035520043
  O         9.9624519321       -0.0766056680        6.7363305956
  O        32.2121181031       31.4721858282        3.5215492620
  O        31.2082673992       30.2105348764        4.4350584800
  O        29.9406592052       32.4355713543        4.0461794606
  O        11.5245912382        0.0432533131        5.7584623278
  O        26.3229168177       33.3519898493        6.9993828262
  O         6.3587258986       -1.2128109192        4.5853956020
  O         7.7586557231        0.8029831743        3.3857768445
  O         8.7940815723        2.0621415920        4.4390349251
 Zr        -0.6743293706       14.9044827862        4.2561608097
 Zr        39.1801970699       14.8426171490        7.1440930499
 Zr        11.2449160159       -1.2065743583        4.0809874951
 Zr        31.3496163802       33.2850827775        7.4929016815
 Zr        19.2721356209       17.3036028448        4.2440075987
 Zr        19.2462803377       17.4407693824        7.1510142401
 Zr         0.6719347491       17.2844022463        7.2598030499
 Zr        40.6752870526       17.4315345191        4.3751341854
 Zr        20.6478755067       14.9096530184        7.2837197960
 Zr        20.7509175648       14.8327708711        4.3659463154
 Zr         8.7324501819       -1.2304571280        7.4858537257
 Zr        28.5380112249       33.3373862389        4.0927323661
 Zr         2.1216622834       14.8887709145        5.7552355047
 Zr        37.8634022776       17.2952033054        5.7526874589
 Zr         9.9734475251        1.2221986747        5.7666127748
 Zr        29.9453546574       30.8218976501        5.7554532431
 Zr        17.7526536921       14.8364283908        5.7589606129
 Zr        22.3718231112       17.4961442504        5.7620948292
  H        28.1825926377       32.5395688176       18.1508924169
  H        28.1426190307       33.4603674930       10.2598910578
  H        31.7032026146       32.6171549119       18.1438532690
  H        32.0462053090       32.6288785540       10.0430797559
  O        31.2797511701       33.1177217862        9.7971344079
  O        28.7645424530       33.2461952500       18.4811119559
  O        29.0420336018       33.3192645331        9.8471035228
  O        30.9961311287       33.3096430331       18.4468487309
  O        29.6540118444       33.3061468911       12.6286427458
  H        28.4661087492       33.4485908643       12.5951768471
  O        30.4047450611       33.7123788784       15.7392179013
  H        31.6629870157       33.7662860875       15.8303947413
  O        30.6693866487       33.1767705227       12.6314163889
  H        31.7992470840       33.1963505325       12.6432260178
  O        29.5328720525       33.7172929391       15.6966542988
  H        28.3057499604       33.5979549144       15.6327492244
 Ni        30.1140725584       33.1344638509       10.9991798928
 Ni        30.0901603541       33.4887486143       14.1403838822
 Ni        29.9187857152       33.4561463019       17.2422487208
  O        29.8705283139       31.8461066308       17.0185420224
  O        29.6041816383       35.2282115332       17.4924293218
  H        29.0164658121       35.6645158208       16.5852066842
  O        30.0911284701       31.6951281688       14.2490311736
  H        30.9029535429       31.6269121285       13.4622404161
  O        30.3040981289       35.1305028486       13.8539699277
  O        29.9960338840       31.1722211087       10.9150096105
  O        30.4983540230       35.0288626769       10.8904513388
  H        30.3510125675       30.9296990115       17.1280135756
  H        29.9438982083       31.4127191226       16.0214775298
  H        28.8208645646       35.8366766751       18.1441303319
  H        29.4234363415       31.3220033556       13.4737014825
  H        30.7611676828       35.6382717415       13.0562341037
  H        31.1112576182       35.5168166842       14.5510793213
  H        29.8937981420       35.5184528016       10.3936851560
  H        31.2064842708       35.3095335091       10.1997875919
  H        30.5569227515       30.3407249093       10.6018617709
  H        29.2026048463       30.5928685222       10.4985058580
  O        40.5418189697       17.1366561207        9.4432103701
  H        39.9824656982       14.3576505668        9.9828865429
  H        39.9381308208       15.8686776436        9.7208596679
  H        41.3725847819       17.1415761169       10.0598562564
  O        39.3684562948       15.0235613265        9.4643938083
  O        39.3680440067       15.0821887323       18.6969671605
  H        41.4875797433       16.9606477761       18.1521567510
  H        40.1562148747       16.2439649864       18.4087171095
  H        39.7594587416       14.3622291327       18.0644256369
  O        40.6044689394       17.1599613013       18.6677952692
  H        18.4298640868       16.9624364930        9.9827830405
  H        19.7635571250       16.2402657834        9.7209882158
  H        20.1511232266       14.3688958563       10.0623200413
  O        19.3174098424       17.1579195659        9.4616721814
  O        20.5522153730       15.0900330072        9.4329883808
  H        19.9354474041       14.3579550833       18.1520635015
  H        19.9761237083       15.8703366052       18.4099524471
  H        18.5489492879       17.1439978033       18.0721053247
  O        19.3744986938       17.1311037681       18.6983249406
  O        20.5481636294       15.0278695711       18.6721486349
