      26
 i =        1, E =       153.7140673299
  C         0.4822773021        0.5565566254       -0.1056950876
  C        -0.5668058935        1.3989365262       -0.1140306173
  C        -1.8790716048        0.8225520124       -0.0227273273
  C        -2.0391215345       -0.5711749960        0.0308399502
  C         0.3163633342       -0.8998932037       -0.0598068613
  H        -2.9257286696        2.6795182783       -0.0676880208
  H         1.5176000902        0.9499477269       -0.1539382565
  H        -0.4826248210        2.4972340895       -0.1239621552
  C        -3.0439349423        1.5938076739       -0.0104774114
  C        -3.2715664472       -1.2329582545        0.0864235362
  C        -4.3826258179       -0.4150009438        0.1014609941
  C        -4.2858587329        0.9864972967        0.0684134928
  H        -3.3270888338       -2.3348661336        0.1350742954
  H        -5.3879755938       -0.8744797548        0.1377215886
  H        -5.2197107629        1.5516328914        0.1366889175
  O         1.2191740854       -1.7443785825       -0.1884597598
  O        -0.9863494046       -1.4452241326       -0.0127176967
  C         5.0237345445       -0.2933092276        0.1691377903
  H         5.0135073539       -0.7075498695        1.2010071173
  H         5.4304256306       -0.9795263657       -0.6354317467
  C         5.8091021994        0.9930787783        0.1841176763
  H         5.7253867753        1.5482453020       -0.7921782482
  H         5.3982204123        1.7201416447        0.9332504585
  H         6.8591247175        0.7638975062        0.4457482111
  O         3.7201695388        0.2257720761        0.0164100000
  H         3.2632263723       -0.6350205475       -0.2291927947
      26
 i =        2, E =       169.3257700900
  C         0.4550690926        0.5103997869       -0.1057907419
  C        -0.5614593664        1.3916261653       -0.1400909975
  C        -1.8640462163        0.8143003695       -0.0213210657
  C        -2.0613914075       -0.5710773516        0.0456820067
  C         0.2822637727       -0.9569896989       -0.0571503694
  H        -2.8696209479        2.6547799400       -0.0990028092
  H         1.4852814925        0.9330001262       -0.1552139154
  H        -0.4823726191        2.4912183527       -0.1283444448
  C        -3.0247037170        1.5798934931       -0.0281034202
  C        -3.2674952449       -1.2675677996        0.0953258807
  C        -4.3534286419       -0.4266796251        0.1086086087
  C        -4.2602442238        0.9789742321        0.0895785443
  H        -3.3218602949       -2.3740049110        0.1606832218
  H        -5.3689338297       -0.8760262437        0.1286764529
  H        -5.2155576004        1.5006936748        0.2123790809
  O         1.2205264282       -1.7721525919       -0.2941850837
  O        -1.0516226628       -1.4835778052       -0.0290028142
  C         5.0586334634       -0.3016410034        0.2025029915
  H         5.0314688587       -0.6346940738        1.2571025746
  H         5.4371986452       -0.9568000131       -0.6570450087
  C         5.8301154038        0.9850340145        0.1937701255
  H         5.6741860590        1.6014723618       -0.7510368805
  H         5.4605241844        1.7305835253        0.9618280524
  H         6.8795870761        0.7445413638        0.4277706950
  O         3.7834150031        0.4104023709        0.2664100000
  H         3.3615043149       -0.4779739885       -0.2054893180
      26
 i =        3, E =       156.3229064328
  C         0.3829412245        0.4003325626       -0.1458409024
  C        -0.5791370553        1.3497186530       -0.1509984824
  C        -1.8480893920        0.7142114456       -0.0529063484
  C        -1.9583721012       -0.6889095189        0.1144942746
  C         0.3950818501       -1.1173875679       -0.0796186579
  H        -2.8653932447        2.5671395807       -0.1881897731
  H         1.3991824062        0.8767403263       -0.1750883316
  H        -0.4868125116        2.4642379055       -0.1395346269
  C        -2.9951438781        1.4921915789       -0.0227695723
  C        -3.2537029848       -1.2616316224        0.1039045532
  C        -4.3873697963       -0.4544293037        0.0972673445
  C        -4.2604990089        0.9542716511        0.1207123964
  H        -3.2917739241       -2.3695317809        0.1474425287
  H        -5.4442134936       -0.8826497427        0.1087494062
  H        -5.0997989173        1.6271121384        0.1212363229
  O         1.3580985430       -1.9375320353       -0.4258398084
  O        -0.9554463353       -1.6888108557       -0.2296224400
  C         5.0222629972       -0.3211708369        0.2279793104
  H         5.0589479694       -0.7047897737        1.2692877989
  H         5.3783732908       -0.9543523202       -0.6986950641
  C         5.8262943157        0.9607470714        0.2199355233
  H         5.6673997313        1.5844718313       -0.7067121531
  H         5.4685845674        1.7830514639        0.9697985286
  H         6.8701045351        0.6340495320        0.4077944807
  O         3.7107153084        0.6483962089        0.5164100000
  H         3.4057321695       -0.2958376716       -0.0510283425
      26
 i =        4, E =       126.8784220240
  C         0.3828067299        0.4002791818       -0.1457855017
  C        -0.5791366793        1.3499019640       -0.1510352702
  C        -1.8483459888        0.7141747744       -0.0528672338
  C        -1.9585372748       -0.6890498811        0.1145261788
  C         0.3951252929       -1.1175137583       -0.0795893603
  H        -2.8653132295        2.5671029760       -0.1881488993
  H         1.3992266306        0.8769807577       -0.1748071676
  H        -0.4866283682        2.4641246344       -0.1395199355
  C        -2.9954635336        1.4921083055       -0.0225562948
  C        -3.2538735087       -1.2615751604        0.1038919251
  C        -4.3876998092       -0.4521125838        0.0986348178
  C        -4.1071354181        0.9348887892        0.3701611448
  H        -3.2917521625       -2.3695388323        0.1475053966
  H        -5.4437449241       -0.8821017250        0.1085744863
  H        -5.0994453548        1.6267532440        0.1216709438
  O         1.3569180148       -1.9369821545       -0.4256928555
  O        -0.9571087823       -1.6890758021       -0.2279337274
  C         5.0222649352       -0.3227778268        0.2265814233
  H         5.0587501724       -0.7044363804        1.2692691036
  H         5.3782927938       -0.9541275227       -0.6983798196
  C         5.6733000083        0.9794550618       -0.0300644767
  H         5.6673470313        1.5847999288       -0.7065266004
  H         5.4690097706        1.7826627662        0.9695892379
  H         6.8700655784        0.6341623988        0.4077805019
  O         3.7127508420        0.6490772617        0.5165689416
  H         3.4057147896       -0.2957981581       -0.0510960989
      26
 i =        5, E =       118.3376330893
  C         0.4541838848        0.5114766005       -0.1061704982
  C        -0.5624708044        1.3915858284       -0.1400986648
  C        -1.8649106543        0.8137099236       -0.0204520321
  C        -2.0627434491       -0.5711822370        0.0464553936
  C         0.2800532638       -0.9550113465       -0.0574212295
  H        -2.8700409883        2.6544621712       -0.0997579960
  H         1.4851045857        0.9326493239       -0.1549491660
  H        -0.4831204122        2.4907044799       -0.1278293638
  C        -3.0243475293        1.5797207500       -0.0229285378
  C        -3.2687064786       -1.2677729598        0.0947400689
  C        -4.3549805784       -0.4248629348        0.1090811139
  C        -4.1045110223        0.9588474786        0.3394903970
  H        -3.3210721299       -2.3742353848        0.1601299459
  H        -5.3715527026       -0.8741926156        0.1286066054
  H        -5.2146019499        1.4998231143        0.2033979077
  O         1.2160355419       -1.7692233527       -0.3024605551
  O        -1.0544070728       -1.4827849492       -0.0223892478
  C         5.0570275475       -0.3026961178        0.2017311648
  H         5.0324696546       -0.6368320264        1.2569052941
  H         5.4339907237       -0.9570924372       -0.6572689566
  C         5.6751330842        1.0038728841       -0.0596731892
  H         5.6784031702        1.6027985074       -0.7510978758
  H         5.4549903349        1.7317893650        0.9564826321
  H         6.8781380266        0.7449250557        0.4331045108
  O         3.7837071739        0.4173435055        0.2665689416
  H         3.3633718817       -0.4739312369       -0.2037734169
      26
 i =        6, E =       149.1347255018
  C         0.4380093409        0.4782787809       -0.1002922828
  C        -0.5790630942        1.3560989047       -0.1541983066
  C        -1.8754330501        0.7814914066        0.0048740939
  C        -1.9923406818       -0.6202828085        0.0305196152
  C         0.3178528458       -1.0097088450       -0.0767379221
  H        -2.9055841111        2.6698417572       -0.0717858140
  H         1.4660626689        0.9279784959       -0.1526822032
  H        -0.4710089352        2.4587930693       -0.1365547799
  C        -3.0181934479        1.5858462718       -0.0045417059
  C        -3.2209733906       -1.2659881652        0.0962800756
  C        -4.3179080882       -0.4252940288        0.1578764865
  C        -4.0945512669        0.9573860191        0.3431917860
  H        -3.2990357366       -2.3701488012        0.1485964240
  H        -5.3468011170       -0.8706543308        0.1113755854
  H        -5.2650825711        1.4141078624        0.2157723983
  O         1.2421432572       -1.8441494695       -0.3575008107
  O        -0.9958308501       -1.5986672486        0.0221245645
  C         5.0925337581       -0.3112251955        0.1644857003
  H         5.0086693461       -0.5930211445        1.2594213993
  H         5.5239631378       -0.9719014320       -0.6276890100
  C         5.6796738781        1.0078811541       -0.0533428543
  H         5.7005550285        1.5751571885       -0.7559398058
  H         5.4098508204        1.7474862288        0.9322429500
  H         6.8712631047        0.7685161271        0.4760535367
  O         3.9244830086        0.5628296497        0.0165689416
  H         3.4991801177       -0.3396390798       -0.2583002919
      26
 i =        7, E =       142.7918978252
  C         0.3886584049        0.4464566884       -0.1629913760
  C        -0.6198723454        1.3060999257       -0.1345241765
  C        -1.8842280196        0.7123621459       -0.0309846959
  C        -1.8958537008       -0.6978726206        0.0796463832
  C         0.4461002582       -1.0598938809       -0.1110040613
  H        -2.9508709608        2.6319531847       -0.1071926325
  H         1.4196174111        0.8806908994       -0.1692014042
  H        -0.4792200004        2.4129604374       -0.1434951638
  C        -3.0037796290        1.5369654253       -0.0167611656
  C        -3.1605388169       -1.2923573976        0.0863161421
  C        -4.2858420662       -0.4676780471        0.1852452858
  C        -4.0901189711        0.9308933340        0.3748316178
  H        -3.2459730556       -2.3925536934        0.1212567312
  H        -5.3534745837       -0.8995061173        0.1361697202
  H        -5.1808960562        1.5068614108        0.1143598421
  O         1.3489894896       -1.9192532253       -0.4217982088
  O        -0.8494906571       -1.6680802174        0.0583192215
  C         5.1246115100       -0.3556507917        0.1711794907
  H         5.0658868996       -0.6889170932        1.2611593104
  H         5.5547086940       -0.9936759007       -0.6468505263
  C         5.6864718441        0.9845576840       -0.0245850878
  H         5.7063017549        1.4868954859       -0.7423938527
  H         5.4063969071        1.7963260796        0.9362678313
  H         6.8651359180        0.7001912766        0.4473969720
  O         4.0646152230        0.8128296497       -0.0155879277
  H         3.6403856454       -0.1172531957       -0.2182088770
      26
 i =        8, E =       144.6403341822
  C         0.3741731950        0.4659268715       -0.2341591378
  C        -0.6571978766        1.2690793177       -0.0932923657
  C        -1.9050466269        0.6691097848       -0.0927215484
  C        -1.8185188462       -0.7479739266        0.1349536817
  C         0.5495042907       -1.0410764672       -0.1329004410
  H        -2.9890480142        2.6096552500       -0.1324512379
  H         1.4164927044        0.8799469745       -0.1511841833
  H        -0.4553355768        2.3707047431       -0.1472501077
  C        -3.0039937216        1.5074673115       -0.0194186905
  C        -3.0960645942       -1.3157284865        0.0931367257
  C        -4.2399587324       -0.5033702516        0.2559676219
  C        -4.0873248218        0.8981132515        0.3932151949
  H        -3.2046888346       -2.4093035508        0.0993740979
  H        -5.3126950160       -0.9545437598        0.1577193738
  H        -5.1382787241        1.5334135180       -0.0018722081
  O         1.4313211350       -1.9138719932       -0.5262775515
  O        -0.7033977579       -1.6799766549        0.3083192215
  C         5.1740921514       -0.4146673777        0.1548779977
  H         5.0513838178       -0.7367139329        1.2642278854
  H         5.6520067592       -1.0057067484       -0.6418618018
  C         5.6903581709        0.9573788821       -0.0064191671
  H         5.7075194162        1.4004743099       -0.7349212765
  H         5.3951229676        1.8279674893        0.9161743331
  H         6.8573322857        0.6561554811        0.4272152190
  O         4.2168565083        0.9167087296       -0.0933558623
  H         3.6995162910        0.0096608108       -0.2112259521
      26
 i =        9, E =       131.6123103639
  C         0.3475871146        0.4723558454       -0.2128734401
  C        -0.6477908525        1.2395416387       -0.1241673119
  C        -1.8819247188        0.6669301726       -0.0638972649
  C        -1.7994391526       -0.7497959759        0.1281545709
  C         0.5659925190       -1.0546347069       -0.1303739039
  H        -2.9729452598        2.6232165916       -0.1389299836
  H         1.3926720282        0.8500341359       -0.1718127369
  H        -0.4716302830        2.3733404886       -0.1513281194
  C        -2.9702290679        1.5195051711       -0.0471089126
  C        -3.0609479758       -1.3369045681        0.0921287760
  C        -4.0774223938       -0.7494979676        0.0672822925
  C        -4.0351616154        0.9475637540        0.5770579448
  H        -3.1978533248       -2.4050152165        0.1036071827
  H        -5.3647592944       -1.0179147030        0.1360286968
  H        -5.1208736284        1.5872534275        0.0038162364
  O         1.6813211350       -1.8991265945       -0.4676439484
  O        -0.5527030755       -1.6786904771        0.1317832701
  C         5.0119874659       -0.2152129057        0.3754568987
  H         5.0800078972       -0.7302414998        1.2734943444
  H         5.6950841740       -1.0101019904       -0.7013027039
  C         5.6447834397        0.9658648319       -0.1448698768
  H         5.6948870764        1.4281025050       -0.7413664807
  H         5.4090634274        1.8308538560        0.9626771373
  H         6.8648557832        0.6634737961        0.4161849761
  O         4.3853114640        1.1355281177       -0.2537030914
  H         3.7409058372        0.0226450214       -0.1678575632
      26
 i =       10, E =       109.1154724384
  C         0.3445807633        0.4611556056       -0.1584516991
  C        -0.6230656443        1.2551530375       -0.1590860273
  C        -1.8640864124        0.6905602108       -0.0132049362
  C        -1.8386937701       -0.7254657716        0.0867455323
  C         0.4915492789       -1.0724056484       -0.1166870357
  H        -2.9490256397        2.6424514081       -0.1205317245
  H         1.3845245732        0.8428214236       -0.1780314447
  H        -0.4863665559        2.4030684957       -0.1481139867
  C        -2.9615674604        1.5430604394       -0.0470232027
  C        -3.0931369872       -1.3237990226        0.0970419107
  C        -4.0554068484       -0.8081714234       -0.0510422463
  C        -4.0234609504        0.9883475595        0.6235463206
  H        -3.2245712581       -2.3878951465        0.1192509205
  H        -5.4128976761       -1.0005047987        0.1131753892
  H        -5.1589699468        1.5747327233        0.0864228476
  O         1.7398371795       -1.8597536088       -0.3033276183
  O        -0.6022661876       -1.7013380664       -0.1182167299
  C         4.9190253101       -0.1040703102        0.4677194372
  H         5.1014787201       -0.6982032278        1.2747825097
  H         5.6356568597       -1.0084349247       -0.7212209914
  C         5.6201468360        0.9895923537       -0.2083601848
  H         5.6964018085        1.4938930017       -0.7545385098
  H         5.4075683540        1.8180582923        0.9786730153
  H         6.8663115525        0.6969839746        0.4343745023
  O         4.3234530829        1.1528939104       -0.2066956621
  H         3.7235619364       -0.0587603673       -0.1702236885
      26
 i =       11, E =       106.9032061421
  C         0.2968679165        0.4794540804       -0.1517583629
  C        -0.6111669508        1.2063344538       -0.1573252186
  C        -1.8182191386        0.6711401560       -0.0050562606
  C        -1.8078907783       -0.7048813971        0.0840199138
  C         0.4666635924       -1.0832002871       -0.1248450250
  H        -2.9304539327        2.6481669416       -0.1267647092
  H         1.3746628859        0.8234927904       -0.2087084350
  H        -0.5082446229        2.4000443717       -0.1534494168
  C        -2.9145005770        1.5638790303       -0.0762344977
  C        -3.0898143387       -1.3347964500        0.0847585385
  C        -4.0169701541       -0.8504175471       -0.0684442395
  C        -3.9791613279        0.9887925933        0.6735484112
  H        -3.2129829660       -2.3865152088        0.1211892021
  H        -5.4438587827       -0.9928293356        0.1256269022
  H        -5.1198523586        1.5584042096        0.1206325549
  O         1.7786644269       -1.8898299318       -0.5533276183
  O        -0.6547807843       -1.6588289272       -0.2287982117
  C         4.8552259763       -0.1276630652        0.5027279838
  H         5.1371957764       -0.6945320688        1.2709162239
  H         5.6671319585       -0.9836018425       -0.7209515806
  C         5.6717327255        0.9819084901       -0.2096847994
  H         5.6964374264        1.5465208946       -0.7442484529
  H         5.4124717928        1.8218607650        1.0072078004
  H         6.8563127837        0.6912900556        0.4304960294
  O         4.1547635017        1.2909573957       -0.0772180103
  H         3.7280320134       -0.0770000111       -0.1452960345
      26
 i =       12, E =       103.4872717879
  C         0.2795105269        0.4870584603       -0.1732397013
  C        -0.6175060592        1.1790027737       -0.1385822686
  C        -1.8076809789        0.6562766216       -0.0241688631
  C        -1.7849973836       -0.7009952177        0.1017436134
  C         0.4894777172       -1.0814902200       -0.1365663240
  H        -2.9347180017        2.6441939789       -0.1363065079
  H         1.3736614238        0.8131871624       -0.2224334793
  H        -0.5137897166        2.3807659341       -0.1580840448
  C        -2.9006161106        1.5619860387       -0.0936542905
  C        -3.0782093467       -1.3443048228        0.0727743943
  C        -4.0282202766       -0.8165844459       -0.0031302126
  C        -3.9692356567        0.9661440905        0.6593834650
  H        -3.1920121832       -2.3952209015        0.1131435472
  H        -5.4314621630       -0.9897814627        0.1453007047
  H        -5.0771890618        1.5637819734        0.1025053610
  O         1.7492835628       -1.9194760049       -0.8033276183
  O        -0.6732881907       -1.6192461595       -0.1200645546
  C         4.8876253267       -0.2065454565        0.4479659646
  H         5.1433119267       -0.7126834051        1.2630850433
  H         5.7057226176       -0.9728175415       -0.7080550886
  C         5.7129306996        0.9663395015       -0.1642562366
  H         5.6924644962        1.5371114169       -0.7281462126
  H         5.4247159725        1.8208663269        1.0221079775
  H         6.8560417879        0.6730468638        0.4127666643
  O         4.1034311997        1.3131966095       -0.0665193963
  H         3.7339267921       -0.0511495617       -0.1319106498
      26
 i =       13, E =       103.6292416437
  C         0.2513174321        0.4701637262       -0.2093292217
  C        -0.6433266642        1.1675485052       -0.0886042054
  C        -1.8405873291        0.6496592291       -0.0273861375
  C        -1.7643193351       -0.7283902614        0.0862785885
  C         0.4695823627       -1.0974594392       -0.1648519275
  H        -3.0152247183        2.6652984474       -0.0898465844
  H         1.3473221946        0.7839476505       -0.1528097214
  H        -0.4824122405        2.3618833867       -0.1494131188
  C        -2.9223466839        1.5670600986       -0.0839215025
  C        -3.0483084706       -1.3443923989        0.1278323741
  C        -3.9690573741       -0.9059880282       -0.0856594098
  C        -3.9816219856        0.9854278320        0.7054557212
  H        -3.1709850152       -2.3897886436        0.0914488449
  H        -5.4275108978       -1.0339577715        0.1884622734
  H        -5.1532329766        1.5237175041        0.1098964401
  O         1.9992835628       -1.7244708400       -0.6308162668
  O        -0.6171861977       -1.7380813188       -0.1566891079
  C         4.8482180032       -0.1328003874        0.5422166990
  H         5.1889760465       -0.7593547526        1.2636243426
  H         5.6992271406       -1.0393749884       -0.6954261079
  C         5.6564427591        0.9750284769       -0.2276226704
  H         5.7190052940        1.4858339146       -0.7677160979
  H         5.3756342503        1.8625815114        0.9780508069
  H         6.8380757881        0.6885512381        0.4237468204
  O         4.1928109622        1.3492936186       -0.0388897665
  H         3.8040636582       -0.0944081848       -0.2720027494
      26
 i =       14, E =        89.5245015706
  C         0.1957224479        0.4507927079       -0.2451401276
  C        -0.6564450477        1.1367645105       -0.0318404252
  C        -1.8472898764        0.6571632116       -0.0182567202
  C        -1.7608438999       -0.7058479625        0.0651543477
  C         0.4525138649       -1.1290965795       -0.1917541227
  H        -3.0691361885        2.6963954273       -0.0416012572
  H         1.3141370936        0.7242244103       -0.1101368858
  H        -0.4705842844        2.3432924270       -0.1421691096
  C        -2.9250443357        1.5925177190       -0.1007045019
  C        -3.0234273520       -1.3645927984        0.1585566682
  C        -3.9138058349       -0.9689016623       -0.1314637421
  C        -3.9745114160        0.9885263611        0.7342378838
  H        -3.1463716552       -2.4022897788        0.0782692860
  H        -5.4104531526       -1.0719586800        0.2730412973
  H        -5.2181832456        1.4381715505        0.1422992240
  O         2.2492835628       -1.5575830611       -0.7954977466
  O        -0.6494813973       -1.7489556242       -0.1819480618
  C         4.8244890246       -0.1342773902        0.5922690055
  H         5.2620750785       -0.7958868024        1.2631681080
  H         5.7106588811       -1.0966593621       -0.6739121658
  C         5.6505162169        0.9721994115       -0.2589968884
  H         5.7317513724        1.4736593909       -0.7948061415
  H         5.3490557748        1.8995468216        0.9480725747
  H         6.8202862020        0.7091310395        0.4219909095
  O         4.1845461847        1.3150671118       -0.0401393104
  H         3.8423583504       -0.2139347383       -0.4251222447
      26
 i =       15, E =        95.8890105783
  C         0.1286265758        0.3990938431       -0.2325239010
  C        -0.6754080632        1.0967267762       -0.0239181284
  C        -1.8369614367        0.6280445109        0.0253919733
  C        -1.7344988249       -0.7301441970        0.0311655420
  C         0.3213640360       -1.1955935066       -0.2503728027
  H        -3.1597907525        2.6879751264       -0.0410977801
  H         1.2596100175        0.6545349297       -0.0816451675
  H        -0.4672465704        2.3206243924       -0.1297499970
  C        -2.9046233020        1.5827374414       -0.1163152636
  C        -2.9835252607       -1.3863082330        0.1813664628
  C        -3.8261235062       -1.0743098146       -0.2303034284
  C        -3.9517715107        0.9956362247        0.7857346627
  H        -3.1295088323       -2.4071650520        0.0657994628
  H        -5.3871692221       -1.1253267261        0.3883427356
  H        -5.2289907059        1.4170140674        0.1408616027
  O         2.4992835628       -1.3325436181       -0.8396635163
  O        -0.7209449076       -1.9605243362       -0.2629589806
  C         4.7952733336       -0.1009600371        0.6936561664
  H         5.3884193056       -0.8692030232        1.2650024401
  H         5.7006611389       -1.1717114646       -0.6709964774
  C         5.6412744352        0.9682126721       -0.3113383833
  H         5.7286945027        1.5148303595       -0.7923558554
  H         5.3366538636        1.9281014072        0.9289916759
  H         6.8155564463        0.7013906430        0.4267646687
  O         4.2338583585        1.2518709950       -0.0480993536
  H         3.8434198158       -0.3300752755       -0.5751565178
      26
 i =       16, E =        99.4209412433
  C         0.0639408881        0.3620825779       -0.2172860243
  C        -0.6991942578        1.0709794003       -0.0219171516
  C        -1.8295440225        0.5952816148        0.0684634239
  C        -1.6931058389       -0.7670859113        0.0003262549
  C         0.1972149541       -1.2432569079       -0.3008756454
  H        -3.2331712212        2.6750755692       -0.0385286749
  H         1.2062850474        0.5923718493       -0.0902424910
  H        -0.4645194523        2.3111123453       -0.1216830777
  C        -2.8892179780        1.5671661135       -0.1293781909
  C        -2.9369376305       -1.4049564097        0.1952446426
  C        -3.7362365830       -1.1856414744       -0.3377899363
  C        -3.9358344208        0.9998536911        0.8341570133
  H        -3.1282387480       -2.4048724753        0.0719021274
  H        -5.3615147668       -1.1846613655        0.4980871444
  H        -5.2713889389        1.3578557044        0.1324700307
  O         2.7492835628       -1.0859371005       -0.8631770429
  O        -0.7598673406       -2.1907820508       -0.3308049160
  C         4.7696191295       -0.0664633641        0.7965702846
  H         5.5172031374       -0.9443108966        1.2662713596
  H         5.6891238455       -1.2488534271       -0.6769623324
  C         5.6226957847        0.9612258231       -0.3697949463
  H         5.7295231277        1.5362173312       -0.7984010039
  H         5.3148233305        1.9656155851        0.8909003356
  H         6.8067947024        0.6894380044        0.4304769072
  O         4.3010185861        1.1929209677       -0.0505771420
  H         3.8544627486       -0.4412716382       -0.7154934116
      26
 i =       17, E =        82.1934409832
  C         0.0369758726        0.3994863945       -0.2048568909
  C        -0.7158323736        1.0540430521       -0.0190459983
  C        -1.8104377739        0.5771452676        0.1079781214
  C        -1.6732956688       -0.7676218304       -0.0332275000
  C         0.0995333159       -1.1955823537       -0.3532336432
  H        -3.2776804212        2.6611983096       -0.0429416772
  H         1.2066684083        0.5723750897       -0.0907093752
  H        -0.4595827499        2.3048648427       -0.1170644783
  C        -2.8684942126        1.5609755347       -0.1585184265
  C        -2.9063051712       -1.4258726368        0.2051173860
  C        -3.6878844986       -1.2252538091       -0.3500678842
  C        -3.9133463826        0.9865450966        0.8510668846
  H        -3.1316219423       -2.4125684230        0.0751272411
  H        -5.3265093935       -1.2182774235        0.5737508433
  H        -5.2705705334        1.3093485979        0.1667409558
  O         2.8229718571       -0.8797123509       -1.1131770429
  O        -0.8120350684       -2.2480448118       -0.4190237796
  C         4.7791282341       -0.1036353518        0.8125526618
  H         5.5682004630       -0.9803114379        1.2611035825
  H         5.7151479980       -1.2941957203       -0.6577096044
  C         5.6489274206        0.9452895973       -0.3725480817
  H         5.7086553547        1.5766375309       -0.7827453060
  H         5.3451038716        1.9787779664        0.8945414756
  H         6.8094382375        0.6787096486        0.4202231051
  O         4.3037256981        1.1085046025       -0.1047837229
  H         3.8165080419       -0.5250736416       -0.8484785326
      26
 i =       18, E =        66.1531026352
  C         0.0741831892        0.4194190991       -0.1592922455
  C        -0.7088686353        1.0403562616       -0.0356064886
  C        -1.7927777552        0.5646137718        0.1940159244
  C        -1.6627897407       -0.7767196517       -0.1079550339
  C         0.0906115393       -1.1994035240       -0.5132630647
  H        -3.3377063761        2.5793882248       -0.0860048030
  H         1.2716346068        0.5738604560       -0.0553846465
  H        -0.3950698302        2.3066520278       -0.1185500986
  C        -2.8739879983        1.5029451451       -0.1621527833
  C        -2.8999842264       -1.4224073648        0.2611973514
  C        -3.6900246182       -1.3118749232       -0.4461032521
  C        -3.9194338351        0.9467361863        0.8663298391
  H        -3.2303471504       -2.3811630698        0.1427584074
  H        -5.3726687722       -1.2541197684        0.6088528714
  H        -5.3000304008        1.2147661624        0.2061756883
  O         2.9574109679       -0.7915400887       -1.1758944654
  O        -0.7847168476       -2.2970518589       -0.4045154075
  C         4.7291436566       -0.1210099327        0.8220688216
  H         5.5549613537       -1.1081669684        1.1967251036
  H         5.6348859895       -1.4293669182       -0.6454740503
  C         5.6319310494        0.8943692156       -0.4031871353
  H         5.6152776474        1.6912622184       -0.7215123139
  H         5.3834185197        1.9621142104        0.9017856180
  H         6.7941521485        0.6014802514        0.3942701588
  O         4.2905796257        1.1424232408       -0.1306003168
  H         3.7064951401       -0.4809266533       -1.0984785326
      26
 i =       19, E =        60.4591683487
  C         0.1265740996        0.4337230065       -0.1617239791
  C        -0.6778338168        1.0283139995        0.0579867708
  C        -1.7778570243        0.5659611610        0.1232047507
  C        -1.6668367063       -0.7740028849       -0.1475574617
  C         0.0689800846       -1.2001747419       -0.6065698164
  H        -3.3715820380        2.5641261990       -0.2037923423
  H         1.3574331354        0.5924410705       -0.0603844869
  H        -0.3202648605        2.3085064039       -0.1362984037
  C        -2.8634665642        1.4947951427       -0.1328769389
  C        -2.9145441088       -1.4121259703        0.2912250940
  C        -3.7071534406       -1.3600966559       -0.5213215570
  C        -3.9095511761        0.9336034760        0.8790588519
  H        -3.3456732068       -2.3461567934        0.2522394712
  H        -5.4252173546       -1.2484570436        0.6989034648
  H        -5.3131978327        1.1853175491        0.1998737080
  O         3.0438593562       -0.7235639732       -1.2627387992
  O        -0.7806673214       -2.3364040499       -0.4080522728
  C         4.6812363016       -0.1181630015        0.8238999754
  H         5.5316404409       -1.1058285491        1.2038361372
  H         5.5452978319       -1.5386263901       -0.6293870612
  C         5.6366222957        0.8688945241       -0.4188244334
  H         5.5736527941        1.8691963480       -0.6394929470
  H         5.4390944906        1.9400318333        0.9337569252
  H         6.8037013018        0.5679828681        0.3858367737
  O         4.2552377680        1.1739439612       -0.1832069420
  H         3.6424478406       -0.4584427487       -1.3484785326
      26
 i =       20, E =        68.1292984970
  C         0.1168222352        0.4262097728       -0.1798650098
  C        -0.6861469355        1.0431660454        0.2082143071
  C        -1.8106650902        0.5678445347        0.0332461482
  C        -1.7046659413       -0.7887095533       -0.1654790421
  C         0.0166429935       -1.2275849518       -0.7165579487
  H        -3.3204579344        2.5455328972       -0.3434551049
  H         1.3263852240        0.6799052271       -0.0791719354
  H        -0.3311734919        2.3370255090       -0.1204967672
  C        -2.8855021983        1.4852736667       -0.0846121990
  C        -2.9564083033       -1.4177609631        0.3815825573
  C        -3.7458061518       -1.4199557078       -0.6018552343
  C        -3.9333414490        0.9349508438        0.9251130056
  H        -3.4154864409       -2.3591821049        0.2356206321
  H        -5.5105697473       -1.2503512032        0.7718862606
  H        -5.3701283231        1.1466609915        0.1864666417
  O         3.1444881428       -0.6403775378       -1.2504918785
  O        -0.7977018214       -2.4389407817       -0.4464928152
  C         4.6024660238       -0.0937479094        0.8446930167
  H         5.4861187477       -1.1492542387        1.2136300206
  H         5.4438149827       -1.6510201109       -0.6184373668
  C         5.5979718603        0.8558662791       -0.4212640097
  H         5.5404893046        1.9641971389       -0.5665497097
  H         5.5147802838        1.9743447488        0.9764551695
  H         6.7855404628        0.5320084072        0.3877246948
  O         4.2409798309        1.2540748608       -0.2533606956
  H         3.4759744800       -0.3332140529       -1.5984785326
      26
 i =       21, E =        69.3506244094
  C         0.1078371038        0.4295445015       -0.1358661461
  C        -0.7118634924        1.0344203475        0.2162349406
  C        -1.8300616213        0.5780414579        0.0638311091
  C        -1.7279866874       -0.7844248793       -0.2260604897
  C         0.0118897028       -1.2425158587       -0.7962013475
  H        -3.2790367499        2.5934390946       -0.5934551049
  H         1.2726365674        0.7995531807       -0.1072794087
  H        -0.3717994444        2.3416533596       -0.0927605701
  C        -2.8903432213        1.5128091660       -0.0396634182
  C        -2.9711845839       -1.4096338579        0.4473722574
  C        -3.7628182251       -1.4370368633       -0.6163574005
  C        -3.9460306148        0.9609674010        0.9749036598
  H        -3.4394004756       -2.3712705662        0.1798638520
  H        -5.5376509163       -1.2526435692        0.8232621504
  H        -5.4340652889        1.1406977241        0.1720805666
  O         3.2267965956       -0.6002281444       -1.2757328349
  O        -0.7735308774       -2.4700083963       -0.4181743575
  C         4.5680754645       -0.0817958162        0.8787673722
  H         5.4280044040       -1.2293879426        1.2378135784
  H         5.4000721269       -1.7272189513       -0.5768258392
  C         5.5784949615        0.8754585007       -0.3934651274
  H         5.5260637644        2.0779730220       -0.4870777247
  H         5.5540352359        2.0511871914        1.0032025790
  H         6.7800026758        0.5626951126        0.4514621281
  O         4.2289275650        1.2856723619       -0.2652455715
  H         3.3771431877       -0.2747524058       -1.8220760281
      26
 i =       22, E =        76.3220567180
  C         0.0947649746        0.4502747946       -0.0483103905
  C        -0.7483460560        1.0229005527        0.2630626994
  C        -1.8447528202        0.5967697456        0.0885531299
  C        -1.7385836555       -0.7580169675       -0.2884190496
  C         0.0383063259       -1.2368546461       -0.9535784915
  H        -3.2537037023        2.6465017748       -0.8434551049
  H         1.2254095564        0.8514273932       -0.1452604845
  H        -0.4995456751        2.3478552360       -0.1201429636
  C        -2.8663541647        1.5516948038        0.0225904137
  C        -2.9637609974       -1.4028081035        0.5567949518
  C        -3.7593466394       -1.4351213330       -0.6389921052
  C        -3.9205726792        0.9808696021        1.0079805730
  H        -3.4710666351       -2.3865689341        0.0406360982
  H        -5.5332145528       -1.2391147382        0.9332500838
  H        -5.4929301407        1.0384242863        0.1310834698
  O         3.2892696476       -0.5818978503       -1.3240068865
  O        -0.7158626349       -2.4405927491       -0.3551723794
  C         4.5761508741       -0.0904522614        0.8621034511
  H         5.4308356889       -1.2517298624        1.2532883704
  H         5.4082956598       -1.8327811961       -0.5300135836
  C         5.6029839735        0.8911101260       -0.3569127181
  H         5.5653361712        2.2294016122       -0.3911642294
  H         5.6111054665        2.0096809109        1.1046952850
  H         6.7917184738        0.6046393865        0.5359354337
  O         4.2100512437        1.2795494359       -0.2569928688
  H         3.2831049486       -0.2377945577       -2.0237618524
      26
 i =       23, E =        85.9267505097
  C         0.0802443580        0.4584675214        0.0368550665
  C        -0.7760396213        1.0074764026        0.2773238173
  C        -1.8472994309        0.6247518903        0.0985087981
  C        -1.7454973768       -0.7204045380       -0.3005441234
  C         0.0550628641       -1.2383812706       -1.0782088394
  H        -3.1963367482        2.7124214800       -1.0934551049
  H         1.1815306549        0.8745685346       -0.1242554693
  H        -0.5844205976        2.3404937023       -0.1365746355
  C        -2.8280217980        1.5935816785        0.0814234489
  C        -2.9440210915       -1.3910517450        0.6646846146
  C        -3.7491910202       -1.4478770747       -0.6567053347
  C        -3.8737629005        0.9874199879        1.0323727949
  H        -3.4979334760       -2.3854052797       -0.0690008519
  H        -5.5296926655       -1.2378294139        1.0541985099
  H        -5.5393184511        0.8941810456        0.0576566921
  O         3.3474839105       -0.5628702573       -1.3140520019
  O        -0.6658187475       -2.4277547304       -0.3198469027
  C         4.5902256907       -0.1028787291        0.8509396905
  H         5.4448552842       -1.3210397285        1.2593105274
  H         5.4260937039       -1.9505896353       -0.4780744608
  C         5.6447815805        0.8942009391       -0.3337716137
  H         5.6369272437        2.3612324223       -0.3050618048
  H         5.7104918841        2.0272734564        1.1516024685
  H         6.8271708789        0.6539070989        0.6146839644
  O         4.2094430782        1.2844378803       -0.2518324753
  H         3.1815563499       -0.1722934335       -2.2217930384
      26
 i =       24, E =        77.6565474726
  C         0.0757123136        0.4684522219        0.1322554620
  C        -0.7988604682        0.9944686892        0.2894092460
  C        -1.8525682621        0.6660582780        0.1127786535
  C        -1.7644780003       -0.6693583485       -0.3229845938
  C         0.0586230809       -1.2395223168       -1.2027117923
  H        -3.1527919315        2.7807447321       -1.3434551049
  H         1.1480018788        0.9060634613       -0.1098839228
  H        -0.6621527815        2.3371033778       -0.1527530678
  C        -2.7990085710        1.6383815438        0.1405636033
  C        -2.9273732913       -1.3746265196        0.7794707871
  C        -3.7383258061       -1.4627730734       -0.6776610346
  C        -3.8334384029        0.9945016635        1.0532048162
  H        -3.5297230863       -2.3771671187       -0.1792253704
  H        -5.5258612488       -1.2368447737        1.1648151514
  H        -5.5934098573        0.7516419029       -0.0489421554
  O         3.4037605372       -0.5373051277       -1.2940078866
  O        -0.6365512303       -2.4090214385       -0.3231332259
  C         4.6015094529       -0.1110802784        0.8413473381
  H         5.4511866039       -1.3976869787        1.2579420817
  H         5.4445867069       -2.0747490256       -0.4194034455
  C         5.6777681032        0.8980081112       -0.3192176990
  H         5.7012218129        2.4920407736       -0.2242966693
  H         5.7836632302        2.0286499888        1.1926984843
  H         6.8562350440        0.7078524772        0.6959143969
  O         4.2165773422        1.2927683167       -0.2481029470
  H         3.0946744425       -0.1100391571       -2.4042954487
      26
 i =       25, E =        93.9674298138
  C        -0.0081037261        0.5263916690        0.1576039526
  C        -0.7730024331        0.9405788742        0.2323199126
  C        -1.7656612199        0.5754053041        0.1175002746
  C        -1.7555798588       -0.6218207557       -0.2906889867
  C         0.0170794095       -1.2535576509       -1.1737694960
  H        -3.2045727765        2.7888145219       -1.3008347525
  H         1.0929462161        0.8581836208       -0.0979546825
  H        -0.6499300967        2.3003119653       -0.1488162247
  C        -2.7366400620        1.6733727971        0.1054614995
  C        -2.9174205917       -1.3630982860        0.7176517696
  C        -3.7105312616       -1.4920560052       -0.6709862510
  C        -3.7890025289        0.9336543510        1.0722624764
  H        -3.5403286195       -2.3921047612       -0.1494763691
  H        -5.5070808235       -1.2988364896        1.2162553569
  H        -5.6729214374        0.6074775084       -0.0140640897
  O         3.6537605372       -0.2940181276       -1.4001380737
  O        -0.5601843071       -2.5202829242       -0.2396573821
  C         4.5632048561       -0.1465174594        0.9115158406
  H         5.4453885658       -1.4084097738        1.2582817802
  H         5.4670945599       -2.0818505845       -0.4505625902
  C         5.7250397754        0.8895368633       -0.3567702409
  H         5.7124938452        2.4977880072       -0.1651480549
  H         5.7191966808        2.1594395183        1.3089264798
  H         6.8660321016        0.6780979975        0.7021219396
  O         4.3852712538        1.0655538770       -0.1592972744
  H         3.1324752428       -0.1358186223       -2.3807091580
      26
 i =       26, E =        89.3346256194
  C        -0.0186862357        0.5339077822        0.0909597557
  C        -0.7418227090        0.9320477537        0.2067750315
  C        -1.7376197024        0.5129783121        0.0851997990
  C        -1.7364500162       -0.6541650769       -0.2583847266
  C         0.0042441940       -1.2574298646       -1.0639167515
  H        -3.2840291381        2.7319895373       -1.0508347525
  H         1.1122983414        0.8270409756       -0.1189747828
  H        -0.5831615933        2.2884758696       -0.1279933279
  C        -2.7464070635        1.6425347038        0.0582128515
  C        -2.9309460690       -1.3706269150        0.5829920714
  C        -3.7157700725       -1.4911539969       -0.6372855452
  C        -3.8123655121        0.9060758981        1.0731121385
  H        -3.5138613375       -2.3979411152       -0.0412445254
  H        -5.5079724353       -1.3241019214        1.1395223326
  H        -5.6542259049        0.6807358239        0.1024127522
  O         3.6775021190       -0.2490378405       -1.4427890221
  O        -0.5635024661       -2.5664617200       -0.2113707672
  C         4.5409746185       -0.1542810830        0.9499420887
  H         5.4246891764       -1.3674853466        1.2627338959
  H         5.4542582023       -1.9762341303       -0.5026795626
  C         5.7084267091        0.8790501229       -0.3651717264
  H         5.6635904991        2.3768346471       -0.2042103692
  H         5.6454461274        2.2020655544        1.3219190642
  H         6.8478770919        0.6199501035        0.6422121692
  O         4.4295457793        0.9952350845       -0.1378735302
  H         3.2250508655       -0.1948790753       -2.1975521209
      26
 i =       27, E =        84.0092417556
  C        -0.1087580113        0.5779858917        0.1235157963
  C        -0.7400014581        0.8301423266        0.1612712458
  C        -1.5990262411        0.4477090474        0.0843676162
  C        -1.7734429087       -0.5496542236       -0.2105618278
  C        -0.0283372943       -1.2856118571       -0.9917596567
  H        -3.2206106851        2.6588422191       -0.9998507888
  H         1.1262141422        0.8004896771       -0.0611424721
  H        -0.5481622350        2.2532095167       -0.1332979001
  C        -2.6942193595        1.6456184801        0.0560313318
  C        -2.8908265845       -1.3689996934        0.5590933592
  C        -3.7058133719       -1.5071409139       -0.6581598139
  C        -3.7720441576        0.8911571432        1.0911092848
  H        -3.5205260699       -2.4048469351       -0.0463201148
  H        -5.4298960022       -1.2491327815        1.1875057836
  H        -5.7246814433        0.5413025230        0.1952579554
  O         3.8012739796        0.0009621595       -1.6913997630
  O        -0.5779669057       -2.6370856001       -0.2735196373
  C         4.5417123238       -0.1652888312        1.0028336547
  H         5.4328233190       -1.3536432528        1.2524819339
  H         5.4109454041       -1.9952377592       -0.4729776121
  C         5.7569741144        0.8788990876       -0.3958652144
  H         5.6615048985        2.3816811668       -0.1746894975
  H         5.7116502685        2.1772051234        1.2245502592
  H         6.8345478988        0.6390432542        0.6737177456
  O         4.3416231797        1.0213425026       -0.1590781334
  H         3.1370632729       -0.1290253648       -2.2013557372
      26
 i =       28, E =        89.1902948124
  C        -0.1305757084        0.5823534821        0.0417292673
  C        -0.7143457388        0.8301144124        0.1395978946
  C        -1.5788219598        0.3814390715        0.0528386391
  C        -1.7542293936       -0.5920483021       -0.1751410844
  C        -0.0450261449       -1.2897518753       -0.8820586886
  H        -3.3108655985        2.5992617331       -0.7498507888
  H         1.1384792888        0.7506766240       -0.0718205650
  H        -0.4682065421        2.2449789174       -0.1113549682
  C        -2.7135850870        1.6099645206        0.0050448251
  C        -2.9071872554       -1.3840162784        0.4201826972
  C        -3.7140096562       -1.5093152920       -0.6250288904
  C        -3.8047370452        0.8614103945        1.0939178899
  H        -3.4979631369       -2.4191804279        0.0750750536
  H        -5.4339420226       -1.2824781293        1.0912835511
  H        -5.7041602252        0.6220126222        0.3149087598
  O         3.8124948226        0.0394206113       -1.7237169158
  O        -0.5843329233       -2.6895664082       -0.2472275913
  C         4.5166000348       -0.1768890115        1.0379166090
  H         5.4065316671       -1.3101127050        1.2570940899
  H         5.4030966768       -1.8732486760       -0.5434110593
  C         5.7310729222        0.8658783319       -0.4019340794
  H         5.5946284677        2.2584382451       -0.2120632333
  H         5.6234507932        2.2201912814        1.2389225293
  H         6.8097760107        0.5710373253        0.6025841784
  O         4.3833435104        0.9536299136       -0.1388685775
  H         3.2529257027       -0.2038781446       -2.0028663739
      26
 i =       29, E =        76.8454989048
  C        -0.1598408166        0.5940529024       -0.0416779123
  C        -0.7057843633        0.8246415672        0.1281250832
  C        -1.5557235855        0.3364401795        0.1048985402
  C        -1.7614956902       -0.6107817779       -0.1413712036
  C        -0.0526076941       -1.2853302556       -0.7475456176
  H        -3.3754661104        2.5739454591       -0.4998507888
  H         1.1640069173        0.6705113254       -0.0921654883
  H        -0.3591273265        2.2380865950       -0.1174466962
  C        -2.7315605807        1.6027695121       -0.0049241538
  C        -2.9249675227       -1.4186803635        0.2987268430
  C        -3.7169447366       -1.5003650540       -0.6072815791
  C        -3.8272814996        0.8510384860        1.1047012287
  H        -3.5111471653       -2.4621823982        0.1431548758
  H        -5.4125005289       -1.2881748350        1.0404230403
  H        -5.6873967819        0.6821294965        0.3889162088
  O         3.7980378231        0.0749367787       -1.7899203962
  O        -0.6082813984       -2.7100939259       -0.2582248739
  C         4.5118125646       -0.1896751460        1.0515007786
  H         5.4143207043       -1.2528935279        1.2703566665
  H         5.4034295361       -1.7461353941       -0.6247372819
  C         5.7165480047        0.8652357266       -0.3909213585
  H         5.5286531348        2.2257718251       -0.2039729831
  H         5.5237886970        2.2246769353        1.2268285306
  H         6.7782589828        0.5399720771        0.5749790271
  O         4.3745413562        0.9206198588       -0.1302411966
  H         3.2394625383       -0.2094638698       -1.8885999040
      26
 i =       30, E =        84.1065286345
  C        -0.1265105846        0.6545010287       -0.1437881828
  C        -0.6913303688        0.8292888767        0.1446740825
  C        -1.5464089554        0.3006711028        0.1720298722
  C        -1.7890385268       -0.6162597610       -0.0982159300
  C        -0.0433292361       -1.2602660991       -0.7507057826
  H        -3.4881995282        2.6177093146       -0.3181768259
  H         1.2428491292        0.6508153460       -0.3421654883
  H        -0.3844320145        2.2559040716       -0.2218929629
  C        -2.7317685778        1.6380054955       -0.0124457275
  C        -2.9444883966       -1.4669084784        0.2205094498
  C        -3.7127433056       -1.4890739236       -0.5183740613
  C        -3.8174487414        0.8199223148        1.1263497924
  H        -3.5168229857       -2.5127993849        0.2382327681
  H        -5.3784139399       -1.3335536216        1.0670506610
  H        -5.6252882817        0.6907988500        0.4270662789
  O         3.8221649360        0.1166520551       -1.8789616614
  O        -0.6355031518       -2.6793421184       -0.2183064441
  C         4.5286104291       -0.2564078718        1.0556062985
  H         5.3965425731       -1.2738824076        1.2873664180
  H         5.4998739012       -1.6019193656       -0.7085814320
  C         5.7423101218        0.8560369768       -0.3422605457
  H         5.4929794130        2.2389993084       -0.1481714208
  H         5.4602239748        2.3380319062        1.2260734082
  H         6.7732678668        0.5401950734        0.5703405501
  O         4.3920055715        0.8331030985       -0.1109685607
  H         3.2012049276       -0.1993658091       -1.8469731543
      26
 i =       31, E =        75.4141799070
  C        -0.0827797468        0.6972164677       -0.2130720264
  C        -0.7141979921        0.8211322584        0.1283307762
  C        -1.5471661538        0.2910167864        0.1645109127
  C        -1.8308357961       -0.6015167979        0.0320188751
  C        -0.0334152137       -1.2373305364       -0.7064887495
  H        -3.5845146696        2.6420658803       -0.3332394436
  H         1.3886884491        0.5366431243       -0.5921654883
  H        -0.3904473522        2.2794228142       -0.4652949324
  C        -2.7492752467        1.6550665045       -0.1149709882
  C        -2.9490831426       -1.5257593343        0.2158258621
  C        -3.7314905237       -1.4890509602       -0.4172259033
  C        -3.8308865641        0.8102790090        1.1219231759
  H        -3.4338641261       -2.5834531339        0.1469567725
  H        -5.3805187150       -1.3080070962        1.2302197759
  H        -5.6786693466        0.6336429715        0.4846571371
  O         3.8058288616        0.1573049086       -1.9219136439
  O        -0.6633237897       -2.6591889474       -0.1935026605
  C         4.5350662865       -0.3007820187        1.0640253733
  H         5.3764288896       -1.2775747683        1.3340738493
  H         5.5016098238       -1.5853609755       -0.6876643110
  C         5.7445214652        0.8618151345       -0.3226386972
  H         5.3219785500        2.3323072701       -0.1166714487
  H         5.3895244349        2.4517504915        1.1299647190
  H         6.7824222190        0.5478083801        0.5087062705
  O         4.3570387142        0.8531284224       -0.1395332748
  H         3.0673106281       -0.1103491831       -1.7274515769
      26
 i =       32, E =        66.9729649018
  C        -0.0665662024        0.7208481251       -0.2781801377
  C        -0.7264998971        0.8176908291        0.1426457034
  C        -1.5252482558        0.2865840979        0.1793069426
  C        -1.8577738734       -0.5850399864        0.1245522842
  C        -0.0239814508       -1.2289831957       -0.6674734306
  H        -3.6757881421        2.6288038970       -0.3340623461
  H         1.4781386465        0.4241014729       -0.8421654883
  H        -0.4099354778        2.3116828900       -0.5139466797
  C        -2.7449431665        1.6409809676       -0.2008919869
  C        -2.9518415746       -1.5718497282        0.2134457359
  C        -3.7532745436       -1.4894107685       -0.3213352564
  C        -3.8331111182        0.7871389533        1.1206637235
  H        -3.4156239272       -2.6491897554        0.0757694700
  H        -5.3904888518       -1.2979783518        1.3437150886
  H        -5.7073771814        0.5985956206        0.5101510580
  O         3.7978757346        0.1799605659       -1.9418816837
  O        -0.6804822730       -2.6417178718       -0.1534939915
  C         4.5364639492       -0.3431629145        1.0615179720
  H         5.3383290344       -1.2612381441        1.3719618691
  H         5.4920561252       -1.5711762450       -0.6658125081
  C         5.7558187712        0.8525813537       -0.2992316529
  H         5.2015895030        2.3904517200       -0.0688752999
  H         5.3576798743        2.5559183610        1.0588330942
  H         6.7971865313        0.5337584722        0.4639293419
  O         4.3338614979        0.8643707942       -0.1552081314
  H         3.0124947070       -0.0592211907       -1.6668823932
      26
 i =       33, E =        60.5407461136
  C        -0.0468458348        0.7480947534       -0.3496400629
  C        -0.7461113264        0.8067802869        0.1244501480
  C        -1.5041880118        0.2748100384        0.2030039566
  C        -1.8916722733       -0.5780914987        0.2476093717
  C        -0.0148796877       -1.2200925917       -0.6272962281
  H        -3.7947249904        2.6115218099       -0.3218045041
  H         1.5716200388        0.3190185234       -1.0921654883
  H        -0.4357596121        2.3362966247       -0.5700696404
  C        -2.7438315858        1.6236138997       -0.2922828816
  C        -2.9634937687       -1.6249363024        0.2044021700
  C        -3.7803905446       -1.4889459449       -0.2277589372
  C        -3.8389200322        0.7632319243        1.1165522924
  H        -3.4067219967       -2.7248653342        0.0057014046
  H        -5.4052550906       -1.2854278827        1.4594628019
  H        -5.7358715903        0.5700130208        0.5304403938
  O         3.7902622502        0.2031876246       -1.9635396731
  O        -0.6999042755       -2.6269069123       -0.1136184260
  C         4.5332491597       -0.3840046574        1.0570246175
  H         5.3006568124       -1.2212960057        1.4179823086
  H         5.4739066165       -1.5503430023       -0.6530505744
  C         5.7641291087        0.8426851089       -0.2787820798
  H         5.0797448408        2.4314739639       -0.0313193157
  H         5.3375541261        2.6680856443        0.9856780151
  H         6.8071515969        0.5152154161        0.4115578674
  O         4.3048164675        0.8784959802       -0.1700204730
  H         2.9651510559       -0.0173024696       -1.6056453458
      26
 i =       34, E =        65.6738100320
  C        -0.0697619267        0.7792804632       -0.4526699274
  C        -0.7766229564        0.8446690712        0.1304014633
  C        -1.4866096484        0.2835684315        0.2562562318
  C        -1.9155701297       -0.5577427470        0.4318004206
  C        -0.0142716382       -1.2215468314       -0.6280104709
  H        -3.7799397998        2.6037095032       -0.2338153388
  H         1.5219158044        0.3936021738       -1.1753231499
  H        -0.4851837468        2.4208553632       -0.7190758242
  C        -2.7264994594        1.6238551163       -0.3868102534
  C        -2.9533540176       -1.6168326581        0.2164607028
  C        -3.7841460457       -1.4845799265       -0.1757835747
  C        -3.8388931962        0.7685496037        1.1384531106
  H        -3.6567219967       -2.6668443415       -0.0947950294
  H        -5.4078118896       -1.2651948108        1.5324572549
  H        -5.7785313414        0.5997117620        0.5621137426
  O         3.7718547247        0.2041010055       -1.9759961222
  O        -0.7232784026       -2.6167439789       -0.1008237748
  C         4.5370151060       -0.3976098344        1.0581787347
  H         5.2705195721       -1.2373996928        1.4008784757
  H         5.4522332628       -1.5578265129       -0.6230324104
  C         5.7721342432        0.8572706614       -0.2464729786
  H         4.9694251911        2.5324000760        0.0482599620
  H         5.3295682851        2.7593052043        0.9605843277
  H         6.8123464828        0.5399449150        0.4001946294
  O         4.2895255643        0.8782827787       -0.1792913896
  H         3.0066038262       -0.0026620662       -1.5413539558
      26
 i =       35, E =        75.6256690454
  C        -0.0156290482        0.8529561529       -0.3226959671
  C        -0.9678304610        0.7276597556       -0.0333496213
  C        -1.4345093434        0.2760343516        0.1709275124
  C        -1.8554268563       -0.4945038506        0.5633393341
  C        -0.0360629442       -1.2044911671       -0.6164081750
  H        -3.7171791982        2.6398344210       -0.1739720951
  H         1.5582803250        0.3560353151       -1.2346853650
  H        -0.5327103995        2.3968896778       -0.6992755700
  C        -2.6530938199        1.6078090971       -0.4168317072
  C        -3.0232072841       -1.5803544057        0.2630225769
  C        -3.7866924038       -1.4987531496       -0.1938932707
  C        -3.8002399693        0.7561824791        1.1894323309
  H        -3.5838168143       -2.7206419704       -0.1242907384
  H        -5.4372774823       -1.2722921494        1.5772887681
  H        -5.5918386432        0.6636635852        0.6774982159
  O         3.8797458846        0.1329770867       -2.1023473974
  O        -0.6797354690       -2.5099661129        0.0010353962
  C         4.4996693496       -0.4142999126        1.0605020628
  H         5.2692615111       -1.2954585352        1.4390753451
  H         5.4596329214       -1.5549504712       -0.6604481861
  C         5.8225264719        0.8795226821       -0.2731981035
  H         4.8839208152        2.6064588418        0.1647004220
  H         5.3887809381        2.7044165818        1.0285900860
  H         6.8462169040        0.5292967003        0.4192574123
  O         4.3642323516        1.1282827787       -0.0640348863
  H         2.8911146625       -0.0023046163       -1.4225013830
      26
 i =       36, E =        60.5636739717
  C        -0.0376125386        0.8748186451       -0.4508004126
  C        -0.9783403703        0.7697199107       -0.0067101149
  C        -1.4120680337        0.2825211986        0.2483358826
  C        -1.8830570828       -0.4792025897        0.7256815089
  C        -0.0367482228       -1.2103561320       -0.6187594904
  H        -3.7131892139        2.6227089631       -0.0996105125
  H         1.5099479533        0.4305109054       -1.3111740583
  H        -0.5713943388        2.4783024504       -0.8574927896
  C        -2.6365813065        1.6046840964       -0.5130139599
  C        -3.0097259560       -1.5732485172        0.2590837413
  C        -3.7910416580       -1.4926464689       -0.1390364901
  C        -3.8010235994        0.7622453537        1.2077781584
  H        -3.8338168143       -2.6575389695       -0.2261074700
  H        -5.4395337405       -1.2492913466        1.6457560133
  H        -5.6439344740        0.6879083808        0.7024540547
  O         3.8572890222        0.1384714747       -2.1067987748
  O        -0.7061372377       -2.5083291309        0.0103792050
  C         4.5044984394       -0.4246062412        1.0639116733
  H         5.2364156727       -1.3038386186        1.4213363203
  H         5.4349688095       -1.5565250696       -0.6306245226
  C         5.8292720730        0.8933372736       -0.2410431729
  H         4.7854599600        2.6911491097        0.2295858067
  H         5.3840323731        2.8035194612        0.9999896176
  H         6.8495952133        0.5499350607        0.4043209717
  O         4.3458456488        1.1180301938       -0.0786744882
  H         2.9394818074        0.0148707373       -1.3559456635
      26
 i =       37, E =        62.3032040384
  C        -0.0914328628        0.9283810923       -0.6125004583
  C        -1.0263250418        0.8345912208        0.0184679537
  C        -1.3905355653        0.2294846936        0.3395524628
  C        -1.9028192019       -0.4766224412        0.9186524089
  C        -0.0400848707       -1.2155183278       -0.6546750988
  H        -3.7070404084        2.5632412572       -0.0562372942
  H         1.4464540011        0.4863517842       -1.4004926648
  H        -0.5820047394        2.5779290038       -1.0486316524
  C        -2.5908206048        1.5685463203       -0.6086240832
  C        -2.9783600926       -1.5500610062        0.3302758062
  C        -3.7952935018       -1.4878556674       -0.0735738944
  C        -3.7859979443        0.7669836295        1.2433741645
  H        -4.0838168143       -2.5606522324       -0.3739180471
  H        -5.4269796482       -1.2179368795        1.7322934748
  H        -5.6922422849        0.7049713371        0.7175851721
  O         3.8314672893        0.1365417299       -2.1054148795
  O        -0.7382898667       -2.5043855036        0.0239472383
  C         4.5127935670       -0.4311361682        1.0701884040
  H         5.1262528218       -1.2619269287        1.4203336779
  H         5.3996081115       -1.5443973370       -0.6079219079
  C         5.8530117682        0.9050771893       -0.1912268253
  H         4.7329818730        2.7671333121        0.3102838226
  H         5.3979856236        2.9346227799        0.9456981187
  H         6.8441221784        0.5476844088        0.4277234167
  O         4.3152592158        1.1407626309       -0.1006541924
  H         2.9698308785        0.0647064233       -1.2444534805
      26
 i =       38, E =        50.3248214138
  C        -0.1339347546        1.0140675746       -0.8206787955
  C        -1.0744691495        0.9364805123        0.0418517760
  C        -1.3525273847        0.1543636789        0.4961333545
  C        -1.9245557473       -0.4748181330        1.1686524089
  C        -0.0460340996       -1.2129431475       -0.7501914188
  H        -3.6763974940        2.4983759831       -0.0543534111
  H         1.4362821690        0.4751093258       -1.4742717346
  H        -0.6152559287        2.7310332607       -1.2256410480
  C        -2.5229660894        1.5273271700       -0.6862230962
  C        -2.9351388417       -1.5009576181        0.5019230868
  C        -3.8010461875       -1.4783885560       -0.0127295463
  C        -3.7587238521        0.7891869213        1.3031671625
  H        -4.2869439462       -2.4234013282       -0.6024844967
  H        -5.4138535978       -1.1669854149        1.8332737796
  H        -5.7545649338        0.7076115006        0.7098294524
  O         3.8082404398        0.1331170115       -2.0948683075
  O        -0.7626805227       -2.5059222156        0.0425628217
  C         4.5180581704       -0.4173562571        1.0832255372
  H         4.9597188321       -1.2079527324        1.4176553238
  H         5.3589444452       -1.5533584276       -0.5623061861
  C         5.8865223088        0.9314214750       -0.1239319194
  H         4.7083768200        2.8958647545        0.4341799387
  H         5.4603165431        3.1168104572        0.8874278165
  H         6.8297132801        0.5493170555        0.4916722659
  O         4.2797745480        1.1894501133       -0.1255681119
  H         3.0023163689        0.1307094826       -1.1216290802
      26
 i =       39, E =        51.2352118243
  C        -0.1493862402        1.0774984968       -0.9224230668
  C        -1.0955219022        1.0016693513        0.0426133831
  C        -1.3280528283        0.0851709619        0.6021380633
  C        -1.9452544009       -0.4934278454        1.2881880508
  C        -0.0505373475       -1.2104247820       -0.7755509464
  H        -3.6493236530        2.4442244203       -0.1157977260
  H         1.4535679842        0.4252835511       -1.5471347437
  H        -0.5828442784        2.8052177347       -1.3349108076
  C        -2.4610706543        1.4931008604       -0.7095104352
  C        -2.9086484090       -1.4559498701        0.7140880213
  C        -3.8071107248       -1.4718437147        0.0210211799
  C        -3.7244206369        0.8093153447        1.3493968657
  H        -4.3853118344       -2.3165259008       -0.8524844967
  H        -5.4054722673       -1.1270607158        1.9021107983
  H        -5.7729397663        0.6839623454        0.6844526471
  O         3.8013687900        0.1270789379       -2.0810916662
  O        -0.7724300138       -2.5081040003        0.0596347587
  C         4.5163000475       -0.3938409103        1.1025988971
  H         4.8177174029       -1.1953289191        1.4291272205
  H         5.3347525985       -1.5609011187       -0.5255943914
  C         5.9221074117        0.9500748507       -0.0796979521
  H         4.7383453261        2.9926644540        0.5255632427
  H         5.5530764923        3.2291498178        0.8523955244
  H         6.8124490653        0.5491754184        0.5529456342
  O         4.2518139344        1.2483311286       -0.1412191240
  H         3.0203198983        0.1584429972       -1.0729585303
      26
 i =       40, E =        51.6655760881
  C        -0.1023717898        1.1013695587       -0.9497458219
  C        -1.0788721889        0.9647937151        0.0022112165
  C        -1.3164822962        0.0061139819        0.6631679591
  C        -1.9306687089       -0.5196026676        1.2572245429
  C        -0.0467205964       -1.2104950901       -0.8190796481
  H        -3.5607350008        2.3899623857       -0.1820291196
  H         1.5149196610        0.4041966524       -1.5668778062
  H        -0.4738833104        2.7268696160       -1.2544404410
  C        -2.4195257699        1.4504947209       -0.6573870113
  C        -2.8887324913       -1.4204980901        0.8789896034
  C        -3.8185888870       -1.4917475805        0.0358462681
  C        -3.6946547598        0.7928221895        1.3808259258
  H        -4.1353118344       -2.2519292271       -1.0165960474
  H        -5.4091577278       -1.1427877610        1.9166907411
  H        -5.7200590723        0.6250629008        0.6075839251
  O         3.8100165620        0.1060838072       -2.0731552156
  O        -0.7534364373       -2.5154481950        0.0883668028
  C         4.5004939117       -0.3947261419        1.1325999757
  H         4.6934991801       -1.1157563093        1.5040722999
  H         5.3324705559       -1.5681583266       -0.5160957666
  C         5.9518574311        0.9305615631       -0.0556643135
  H         4.8247272795        2.9884666211        0.5662104753
  H         5.6008806227        3.1986638767        0.8872580710
  H         6.7896331928        0.5005746731        0.6012023497
  O         4.2384048863        1.2999072281       -0.1313275774
  H         3.0256583941        0.1415424740       -1.0813496870
      26
 i =       41, E =        47.5404096040
  C        -0.0582808955        1.1101031250       -0.9700017588
  C        -1.0605760797        0.9168406509       -0.0506363394
  C        -1.3093547511       -0.0471266510        0.7170618722
  C        -1.9189162451       -0.5387694507        1.1717920739
  C        -0.0474008653       -1.2160304904       -0.8683918560
  H        -3.4677895019        2.3557756895       -0.2329610290
  H         1.5739381266        0.3683833580       -1.5783515602
  H        -0.3615326069        2.6362400312       -1.1944491468
  C        -2.3832158982        1.4202834646       -0.5805631041
  C        -2.8731145458       -1.3952698512        1.0775953294
  C        -3.8283347152       -1.5084086214        0.0484194997
  C        -3.6650940476        0.7795540151        1.4184095917
  H        -3.8853118344       -2.2255726718       -1.0930262082
  H        -5.4190042614       -1.1546524959        1.9299266182
  H        -5.6648436892        0.5763212212        0.5370876497
  O         3.8230932268        0.0869017874       -2.0595675740
  O        -0.7340400475       -2.5268518631        0.1145083297
  C         4.4849626824       -0.3887274902        1.1643066505
  H         4.5836577971       -1.0584557800        1.5738651650
  H         5.3314490345       -1.5822124570       -0.4929744282
  C         5.9790414161        0.9134965615       -0.0274004576
  H         4.9348434075        2.9578140143        0.5981983697
  H         5.6500128970        3.1619355639        0.9445895165
  H         6.7788137961        0.4504218342        0.6588181031
  O         4.2345118654        1.3406216599       -0.1181153719
  H         3.0245198135        0.1111948849       -1.0782052037
      26
 i =       42, E =        59.9297754388
  C        -0.0822728308        1.1870264231       -1.1136894015
  C        -1.0463635925        0.9905920705       -0.0717824280
  C        -1.2231862342       -0.1237192344        0.8219738708
  C        -1.9223677144       -0.5763504994        1.1899703631
  C        -0.0370093519       -1.2163273009       -0.8497909535
  H        -3.4563449618        2.2463297248       -0.0949273720
  H         1.5777920952        0.4310118633       -1.5725564015
  H        -0.3624129145        2.6889023679       -1.4036602439
  C        -2.3080544393        1.3283609004       -0.6009396409
  C        -2.8611580472       -1.3741821995        1.3275953294
  C        -3.8545698900       -1.5290135974        0.2043525563
  C        -3.6157959641        0.7288249237        1.4829116556
  H        -3.6859287942       -2.1444253617       -1.2016252326
  H        -5.4532120338       -1.1567585688        1.9203715911
  H        -5.6143811675        0.5334775647        0.4592884280
  O         3.8031219873        0.0608448075       -2.0557399052
  O        -0.7270164651       -2.5503226211        0.1742513100
  C         4.4589755988       -0.3967195352        1.2833219285
  H         4.4518930204       -0.9779958053        1.7454859643
  H         5.2881706007       -1.5124638877       -0.3998854418
  C         6.0379658107        0.8712489843        0.0448465789
  H         4.9329417240        3.0119501496        0.7534720639
  H         5.6624441345        3.2131416859        0.9337197071
  H         6.7862170026        0.3405221851        0.6622105262
  O         4.2192304986        1.3651738274       -0.1247563056
  H         3.0877687845        0.0638047875       -1.0217144843
      26
 i =       43, E =        32.8585567938
  C        -0.1172729388        1.2979194691       -1.2799010643
  C        -1.0781776785        1.0672841444       -0.0537050894
  C        -1.1797197382       -0.1691746002        0.9715940588
  C        -1.9389350924       -0.5994679498        1.1274335023
  C        -0.0218190816       -1.2055367540       -0.8659254892
  H        -3.4381115130        2.2002613196        0.0618526088
  H         1.6076929168        0.4899547596       -1.5461586093
  H        -0.4519791129        2.7618805844       -1.5964692972
  C        -2.2645350813        1.2769195661       -0.6782843534
  C        -2.8430087308       -1.3288101052        1.5775953294
  C        -3.8743392528       -1.5696345801        0.3619754335
  C        -3.5777726593        0.6634313248        1.5401717355
  H        -3.6842232194       -2.0059101934       -1.3774356799
  H        -5.4585927170       -1.2094865841        1.9851956993
  H        -5.6067019326        0.4911612232        0.3861850716
  O         3.7762233834        0.0458930290       -2.0515380927
  O        -0.7280619944       -2.5835346718        0.2250288192
  C         4.4376660982       -0.4366531738        1.4128068869
  H         4.3798098841       -0.8922955329        1.9747562921
  H         5.2284792794       -1.4763800725       -0.3040793895
  C         6.0876475211        0.8174165951        0.1095151958
  H         4.8332068173        3.0732322438        0.9037273488
  H         5.7225273563        3.2969792990        0.9004095764
  H         6.7943860975        0.2933398311        0.6560725081
  O         4.1945422616        1.3663015339       -0.1257068262
  H         3.1309278755        0.0436703839       -0.8623751340
      26
 i =       44, E =        48.5222234272
  C        -0.0684789273        1.3678598483       -1.4138081824
  C        -1.0739041906        1.0478052236       -0.0495684909
  C        -1.1659667896       -0.2619066493        1.0170762689
  C        -2.0155369657       -0.6810236984        1.0868508438
  C        -0.0260554991       -1.1988424044       -1.0066444747
  H        -3.3651942513        2.1490662609        0.0795067948
  H         1.7169806379        0.4516679244       -1.4524621988
  H        -0.4885907602        2.6538710969       -1.4960978596
  C        -2.2119275170        1.2231060868       -0.7883984803
  C        -2.9170734480       -1.3779325839        1.7981562992
  C        -3.8758556265       -1.5932402615        0.4644761963
  C        -3.5163868130        0.6272758764        1.5421474801
  H        -3.6900223087       -2.0353192023       -1.4210290484
  H        -5.4540367017       -1.1941543330        1.9330949235
  H        -5.5674704649        0.4207479421        0.3350595183
  O         3.7610461628        0.0442143931       -2.0586726185
  O        -0.7259935831       -2.6105666847        0.2101417038
  C         4.4314553378       -0.4160151841        1.5614578549
  H         4.4198855505       -0.8547323141        2.2247562921
  H         5.2138572763       -1.4551356277       -0.1633242607
  C         6.1520529549        0.7845147064        0.0975206108
  H         4.8467800289        3.0709190025        0.8978821467
  H         5.6783153539        3.2295738465        0.8433105003
  H         6.8133550294        0.2846806278        0.6850749849
  O         4.1864145672        1.4081106849       -0.1462399328
  H         3.0578668394        0.0450818648       -0.7394319800
      26
 i =       45, E =         5.3531216101
  C        -0.0191480848        1.4280714965       -1.5877736271
  C        -1.0716766018        1.0174457852       -0.0636400583
  C        -1.1618353737       -0.3519617777        1.0551961570
  C        -2.0891840353       -0.7562292046        1.0449034128
  C        -0.0331156846       -1.1955082589       -1.1345908781
  H        -3.3036982938        2.0980603879        0.0929840428
  H         1.8349371470        0.4070827208       -1.3580760440
  H        -0.5477986856        2.5330000491       -1.3946649451
  C        -2.1605599562        1.1756953856       -0.8779686449
  C        -2.9848450358       -1.4429600303        2.0117396344
  C        -3.8719735257       -1.6268928512        0.5663068477
  C        -3.4484787473        0.5848994141        1.5422984423
  H        -3.6938424283       -2.0835606002       -1.4718569726
  H        -5.4442794658       -1.1905006705        1.8520726456
  H        -5.5209326937        0.3423028860        0.2868443636
  O         3.7456451471        0.0426836742       -2.0654788039
  O        -0.7252681696       -2.6402000161        0.1928063302
  C         4.4286357938       -0.4018861085        1.7107295742
  H         4.4470846835       -0.8250878529        2.4747562921
  H         5.1989826443       -1.4561270627       -0.0087663363
  C         6.2224158883        0.7440173076        0.0827505938
  H         4.8766287619        3.0752945297        0.8950502163
  H         5.6386029577        3.1424932365        0.7782434899
  H         6.8348852183        0.2719660009        0.7120205919
  O         4.1791978994        1.4545122545       -0.1683075249
  H         2.9809639501        0.0495491246       -0.6046775378
      26
 i =       46, E =        16.3307991594
  C        -0.0289406610        1.4868674659       -1.6960558670
  C        -1.0784915032        1.1039794303       -0.1559838272
  C        -1.1894266048       -0.3855743063        1.0967009171
  C        -2.1806665883       -0.8206120391        1.0100543267
  C        -0.0528182391       -1.2025681126       -1.3012852422
  H        -3.2424884656        2.0470227902        0.1359544888
  H         1.8842745693        0.3331042912       -1.2667157244
  H        -0.5121290358        2.6051569163       -1.3421222563
  C        -2.1313716781        1.1623690809       -0.9802738599
  C        -3.0249887734       -1.5611634771        2.0682130440
  C        -3.8735853957       -1.6919272309        0.7390707573
  C        -3.3715195148        0.5136290764        1.5609986388
  H        -3.7677883442       -2.1786251239       -1.5539674732
  H        -5.4838764157       -1.1536355962        1.8932802854
  H        -5.4598983218        0.2995573027        0.2220090190
  O         3.7349214046        0.0442165089       -2.0856407229
  O        -0.7313567458       -2.6486340835        0.1761447279
  C         4.4126079344       -0.4098529296        1.9069519428
  H         4.3846761951       -0.7832330101        2.7247562921
  H         5.1823539093       -1.4634195744        0.1850349060
  C         6.3045497454        0.6792098470        0.0902910889
  H         4.8712075288        3.0223040675        0.9077643813
  H         5.6110809683        3.0403834870        0.7182102599
  H         6.8770293244        0.3226460570        0.7844031380
  O         4.1570707826        1.4948788750       -0.1762035639
  H         2.9376694795        0.0678498235       -0.5181824102
      26
 i =       47, E =         2.1635538805
  C        -0.0421470392        1.5457896210       -1.8110252013
  C        -1.0903529397        1.1919092640       -0.2360659472
  C        -1.2202151897       -0.4224145756        1.1433583147
  C        -2.2666241671       -0.8844835956        0.9736310807
  C        -0.0731176955       -1.2088462490       -1.4608864954
  H        -3.1869360981        2.0037925253        0.1811045205
  H         1.9241807481        0.2667663165       -1.1783615551
  H        -0.4601732261        2.6757202565       -1.2810555713
  C        -2.1030346319        1.1472000970       -1.0795593050
  C        -3.0634998651       -1.6719904377        2.1014726499
  C        -3.8754229672       -1.7530158303        0.9060659927
  C        -3.2958172088        0.4446816067        1.5777358351
  H        -3.8179678616       -2.2761977764       -1.6255366815
  H        -5.5222754385       -1.1135889019        1.9331565416
  H        -5.3874131325        0.2522686111        0.1561011254
  O         3.7247572499        0.0443313065       -2.1054501703
  O        -0.7346075175       -2.6552572121        0.1603541531
  C         4.3972589238       -0.4135218713        2.1010198488
  H         4.3305459825       -0.7462359172        2.9747562921
  H         5.1579249902       -1.4813722113        0.3861733841
  C         6.3851027635        0.6160910203        0.0956312770
  H         4.8597995436        2.9749350395        0.9222282526
  H         5.5971914467        2.9369032502        0.6562833954
  H         6.9175380540        0.3719288162        0.8656313139
  O         4.1365365250        1.5365713021       -0.1851232499
  H         2.9001741368        0.0778592604       -0.4251010904
      26
 i =       48, E =        26.6042663049
  C        -0.0686478287        1.5990767506       -1.8950733699
  C        -1.1125504619        1.2720828708       -0.3067932149
  C        -1.2643579680       -0.4483352985        1.1839546609
  C        -2.3621266317       -0.9403661430        0.9361841786
  C        -0.0903098764       -1.2174854953       -1.6683703858
  H        -3.1417252424        1.9688373657        0.1698837290
  H         1.9486014933        0.1773849536       -1.1134798072
  H        -0.3631204732        2.7188684799       -1.2229973038
  C        -2.0862795621        1.1434188455       -1.1557578612
  C        -3.1093652834       -1.7888599395        2.1608923302
  C        -3.8748698659       -1.8228456663        1.0565196152
  C        -3.2173031853        0.3681163741        1.5927247763
  H        -3.7998754775       -2.3913637429       -1.6854803329
  H        -5.5566091392       -1.0863396208        1.9492615377
  H        -5.3099416721        0.1909639168        0.0823807263
  O         3.7225849296        0.0436890975       -2.1225045274
  O        -0.7308371419       -2.6558452911        0.1438650290
  C         4.3843297976       -0.4241208567        2.2943899849
  H         4.3046253941       -0.7188030741        3.2247562921
  H         5.1225727117       -1.5150229393        0.5834719094
  C         6.4665569535        0.5436965059        0.0960621361
  H         4.8624785038        2.9203969139        0.9321629940
  H         5.6025191160        2.8144832902        0.5995541441
  H         6.9545885445        0.4479992488        0.9738442857
  O         4.1186672036        1.5806918282       -0.1868135071
  H         2.8541114023        0.1041364839       -0.3568565320
      26
 i =       49, E =        23.6653223953
  C        -0.1196536282        1.6380103752       -1.9257078708
  C        -1.1914089781        1.3249864508       -0.3802603528
  C        -1.3904844596       -0.4487116210        1.2198812503
  C        -2.4448826053       -0.9715189186        0.9138668944
  C        -0.1023576452       -1.2531940837       -1.8498265302
  H        -3.0822202469        1.9458067600        0.1818241718
  H         1.9707198605       -0.0662827140       -1.1033859560
  H        -0.3374739798        2.7053427885       -1.2436077881
  C        -2.1064546521        1.1460467154       -1.2428640781
  C        -3.1476692278       -1.8584004170        2.0743969433
  C        -3.8791448387       -1.8775603761        1.2275412760
  C        -3.1639962811        0.3098453261        1.6278818533
  H        -3.7955056187       -2.4079713785       -1.7029044556
  H        -5.6139715426       -1.0513214091        1.8836708492
  H        -5.2593026266        0.1788012218       -0.0227480388
  O         3.7336962392        0.0516187027       -2.1253229201
  O        -0.7316677076       -2.6710603422        0.1325010545
  C         4.3522993830       -0.4193495950        2.4849779045
  H         4.2094898831       -0.6916664073        3.4747562921
  H         5.0955645226       -1.5382493695        0.8056806377
  C         6.5220431681        0.4915407482        0.1166913946
  H         4.8633413455        2.8393134540        0.9440600033
  H         5.6241611103        2.7597444100        0.5990684842
  H         6.9537936507        0.5233302195        1.1151684352
  O         4.1029584977        1.6113634562       -0.1655687590
  H         2.7861064246        0.1547738465       -0.3913966761
      26
 i =       50, E =        34.5543821138
  C        -0.1481089097        1.6788897573       -1.9634940199
  C        -1.2607070772        1.3677581051       -0.5100127856
  C        -1.5126577339       -0.4449639958        1.1941960830
  C        -2.5115507164       -0.9894721779        0.8381911201
  C        -0.1089630827       -1.2842958264       -2.0491953073
  H        -3.0229163042        1.9313005323        0.1551076108
  H         2.0206815449       -0.2993774808       -1.0923051902
  H        -0.2648387372        2.7046476625       -1.2493571852
  C        -2.1135583584        1.1463770085       -1.2516365830
  C        -3.1861943005       -1.9048176523        2.0061319054
  C        -3.8946446684       -1.9313326471        1.3547322963
  C        -3.1058716945        0.2456747198        1.6720126356
  H        -3.7724311822       -2.4179314544       -1.8009354766
  H        -5.6872217962       -1.0124467735        1.7656720846
  H        -5.1922632841        0.1434963354       -0.1109540866
  O         3.7591290760        0.0621890866       -2.1321382545
  O        -0.7264692881       -2.6776244433        0.1213899972
  C         4.3111129177       -0.4129157053        2.6447388996
  H         4.1801442830       -0.6530010897        3.7247562921
  H         5.0753427944       -1.5477981861        0.9659372721
  C         6.5794205016        0.4285419942        0.1443261515
  H         4.9179704694        2.7278758418        0.9523576116
  H         5.6517894475        2.7106906349        0.5978128520
  H         6.9823347455        0.5430524527        1.2676576449
  O         4.0929575232        1.6384590586       -0.1403105925
  H         2.7350094146        0.2159534664       -0.4729785839
      26
 i =       51, E =        11.0596576503
  C        -0.1515296453        1.7320273172       -1.9840243444
  C        -1.3262924019        1.3869984188       -0.5889786455
  C        -1.6395764359       -0.4323208219        1.1742358072
  C        -2.5673180155       -0.9960220006        0.8046346998
  C        -0.1212335932       -1.3155235055       -2.2520639626
  H        -2.9189420825        1.9155339735        0.0696814177
  H         2.1276574704       -0.5399424104       -1.0582592393
  H        -0.1728432387        2.6896881249       -1.2660785148
  C        -2.1197684755        1.1461657024       -1.2470885384
  C        -3.2034441532       -1.9537473720        1.9273933232
  C        -3.8970597042       -1.9861172054        1.4844651796
  C        -3.0450499220        0.1762556042        1.7263697520
  H        -3.7355080560       -2.4455622585       -1.9078982985
  H        -5.7368235096       -0.9882394778        1.6152513363
  H        -5.1280950072        0.0971311627       -0.1932862220
  O         3.7832871684        0.0728209994       -2.1383485976
  O        -0.7227828142       -2.6873536401        0.1071191085
  C         4.2807136143       -0.4163280179        2.8138271277
  H         4.1725975295       -0.6369646841        3.9747562921
  H         5.0856386363       -1.5322387261        1.1111892588
  C         6.6394273715        0.3605965415        0.1830730624
  H         4.9739166787        2.5710822939        0.9683017471
  H         5.6805840468        2.6303674348        0.6091608503
  H         7.0057215567        0.5690056727        1.4447013484
  O         4.0848433093        1.6708006728       -0.1189005494
  H         2.6642543656        0.2587956100       -0.5763671833
      26
 i =       52, E =        19.3293550309
  C        -0.1537671465        1.7851554762       -2.0061226184
  C        -1.3902492911        1.4062628288       -0.6649048906
  C        -1.7628633204       -0.4210985759        1.1515431796
  C        -2.6226468646       -1.0031249428        0.7705281909
  C        -0.1324675956       -1.3458947871       -2.4543165904
  H        -2.8154979284        1.8910791508       -0.0086725902
  H         2.2335212239       -0.7778893510       -1.0247602305
  H        -0.0824238256        2.6751360538       -1.2842691777
  C        -2.1252477620        1.1430144328       -1.2435400214
  C        -3.2180950585       -2.0057706874        1.8517349587
  C        -3.8975833471       -2.0415275694        1.6148887898
  C        -2.9845667808        0.1082162201        1.7823412756
  H        -3.7016320297       -2.4732150500       -2.0143830493
  H        -5.7837771993       -0.9644501329        1.4605889287
  H        -5.0656828721        0.0520130315       -0.2788289579
  O         3.8066653739        0.0830270732       -2.1439096714
  O        -0.7192798879       -2.6970203216        0.0931642465
  C         4.2519593360       -0.4206408509        2.9815674635
  H         4.1649137206       -0.6245137835        4.2247562921
  H         5.1025736534       -1.5160488683        1.2531268121
  C         6.6991156073        0.2941776746        0.2236928093
  H         5.0237557426        2.4186818303        0.9852930933
  H         5.7125276735        2.5564549028        0.6183623990
  H         7.0328944347        0.5998078902        1.6304127897
  O         4.0755766049        1.7027396623       -0.0974914465
  H         2.5938060651        0.2998111757       -0.6773852465
      26
 i =       53, E =        24.9465904375
  C        -0.1960468067        1.8975992396       -2.1472909886
  C        -1.4845932069        1.5327779805       -0.7810069534
  C        -1.8901578425       -0.3240265220        1.1300393935
  C        -2.6714814477       -0.9090517775        0.8239807544
  C        -0.1381728408       -1.3795191634       -2.5312478608
  H        -2.8865117427        1.8263403957       -0.0808217010
  H         2.2779784532       -0.8544026038       -1.0652220469
  H         0.1675761744        2.7914589259       -1.2892342180
  C        -2.1498279597        1.1892822765       -1.4295298584
  C        -3.1808764040       -1.9967905890        1.8191986873
  C        -3.8650130190       -2.0648478624        1.6960946978
  C        -2.9486774596        0.0953717320        1.8657496582
  H        -3.7662822056       -2.3983488692       -2.0951675379
  H        -5.7851860843       -0.9364398342        1.2730695982
  H        -5.0749829525        0.0395172538       -0.2928467565
  O         3.8295484955        0.0907334413       -2.1520979409
  O        -0.7246046575       -2.6880164662        0.0939193901
  C         4.2377961094       -0.3988372948        3.1308073667
  H         4.2128676161       -0.5602778079        4.4521769571
  H         5.2384901728       -1.4890345582        1.4039668856
  C         6.7357030659        0.2878279926        0.2864345982
  H         5.0410874349        2.2661586899        1.0619176276
  H         5.7115251999        2.5445779872        0.7071359511
  H         7.1386108366        0.7431085632        1.6198353916
  O         4.0618886694        1.6921495385       -0.0715754783
  H         2.4815651121        0.3880890369       -0.6772350599
      26
 i =       54, E =        -3.9925065103
  C        -0.2064071593        2.0135971958       -2.1354670696
  C        -1.5711074343        1.6175528010       -0.8593883587
  C        -2.0027378464       -0.2870070409        1.1085162157
  C        -2.7300454055       -0.8734239331        0.8151548214
  C        -0.1397977486       -1.3995762331       -2.6600249482
  H        -2.8488395406        1.7130663078       -0.1383635463
  H         2.3201653777       -0.9208538871       -1.1000332732
  H         0.4175761744        2.8836802484       -1.3359579674
  C        -2.1697790871        1.2017841152       -1.5375509754
  C        -3.1374379141       -2.0425449557        1.7554422681
  C        -3.8487526767       -2.0875464447        1.7661460099
  C        -2.9508335875        0.1041227859        1.9293693692
  H        -3.8278047238       -2.3973702360       -2.1447070636
  H        -5.7539002570       -0.9566754965        1.1443620350
  H        -5.1076265127        0.0768396627       -0.3272445620
  O         3.8471410675        0.0924950193       -2.1460272698
  O        -0.7196793259       -2.6670651007        0.1062060627
  C         4.2282341145       -0.4195232608        3.2343599239
  H         4.3728175245       -0.5011819273        4.6824780941
  H         5.3529320056       -1.6021358781        1.6098493670
  C         6.7336137103        0.3000679014        0.3407727785
  H         5.0888010735        2.2034597113        1.1629402868
  H         5.7344710165        2.6249876401        0.7474786505
  H         7.1599118268        0.7846501278        1.5576349165
  O         4.0471037780        1.6853734353       -0.0501824797
  H         2.4162005512        0.4725729371       -0.6655528096
      26
 i =       55, E =        16.3003187832
  C        -0.1814253808        2.1066379671       -2.1615878826
  C        -1.6389356494        1.6438527725       -0.9240024242
  C        -2.1106044360       -0.2649991154        1.0573705014
  C        -2.8244419455       -0.8576454419        0.8134687266
  C        -0.1422597170       -1.4196795716       -2.7611981279
  H        -2.8956763549        1.6557754537       -0.1375367671
  H         2.3383229124       -0.9183743328       -1.1294974548
  H         0.6675761744        2.9535366130       -1.3664110346
  C        -2.1895482153        1.1966264868       -1.6788511759
  C        -3.0997481365       -2.1543906856        1.7327552854
  C        -3.8062529673       -2.0969275564        1.8270315080
  C        -2.9706898907        0.1213349353        1.9797960565
  H        -3.8953463653       -2.4208437597       -2.1659893446
  H        -5.6945446862       -0.9577050517        1.0338275401
  H        -5.2041418054        0.1004654404       -0.3248478783
  O         3.8540329662        0.0937291686       -2.1355392645
  O        -0.7113845199       -2.6456939629        0.1194956919
  C         4.2398545067       -0.4262855616        3.3250418507
  H         4.5136389251       -0.4919290578        4.8402063069
  H         5.5064249368       -1.6190282845        1.7166515945
  C         6.7149640457        0.3225103863        0.3832749141
  H         5.0723939415        2.1826530358        1.2653840275
  H         5.8072302167        2.7341867239        0.7310061705
  H         7.1434336506        0.7696818950        1.4665911935
  O         4.0303322743        1.6729360190       -0.0405721709
  H         2.3731545830        0.5904478726       -0.6084059701
      26
 i =       56, E =        19.4002006705
  C        -0.1253473315        2.1928488759       -2.2173269529
  C        -1.7076805852        1.6369369250       -1.0569017239
  C        -2.2438100599       -0.2394221354        0.9404829630
  C        -2.9405981064       -0.8341652996        0.7760054233
  C        -0.1438773337       -1.4405398449       -2.8716685442
  H        -2.9468456300        1.5668003535       -0.1966743897
  H         2.3873755661       -0.9785297912       -1.1255605446
  H         0.9175761744        3.0043513089       -1.3626956051
  C        -2.2329012797        1.1866020582       -1.8227532800
  C        -3.0644043739       -2.2602927800        1.6968515824
  C        -3.7791720283       -2.0872373091        1.9341341224
  C        -3.0202749450        0.1602883447        2.0680809122
  H        -3.9661285362       -2.4013333809       -2.1452126927
  H        -5.6309554309       -0.9648312402        0.9462146940
  H        -5.2963828220        0.1232431598       -0.3056844009
  O         3.8653376942        0.0959130274       -2.1261464331
  O        -0.6969883923       -2.6176907971        0.1278555356
  C         4.2354542591       -0.4159089644        3.4832940975
  H         4.7078553207       -0.4747237421        5.0629959216
  H         5.6194442579       -1.5460340882        1.8657232967
  C         6.6663186994        0.3682713361        0.4595269503
  H         5.0591352811        2.0916761913        1.3721948809
  H         5.8405545998        2.8313061080        0.7307939991
  H         7.0989751407        0.7753401777        1.4079938682
  O         4.0159442596        1.6723361089       -0.0310417488
  H         2.3130291215        0.7454275723       -0.5613813734
      26
 i =       57, E =        19.3899199967
  C        -0.0734364412        2.2621070152       -2.2630368476
  C        -1.7901956407        1.6120820401       -1.1665303810
  C        -2.3793862417       -0.1912408888        0.8211699572
  C        -3.0630299281       -0.7862431957        0.7302317676
  C        -0.1549372249       -1.4718201432       -3.0514345340
  H        -2.9912758046        1.4637506524       -0.2453148502
  H         2.4306993067       -1.0518099110       -1.1085034059
  H         1.1675761744        3.0172781790       -1.3740006585
  C        -2.2890252602        1.1729426922       -1.9370799455
  C        -3.0280453838       -2.3422040567        1.6498370677
  C        -3.7623949264       -2.0770673100        2.0420451221
  C        -3.0807623381        0.2025503746        2.1561137523
  H        -4.0384025181       -2.3642910318       -2.1696508026
  H        -5.5819085244       -0.9741830518        0.8855150675
  H        -5.3917527152        0.1482973451       -0.2779257789
  O         3.8796316196        0.0957686140       -2.1124605041
  O        -0.6772058075       -2.5860703998        0.1391809267
  C         4.2266724531       -0.4046197112        3.6405852185
  H         4.8678490646       -0.4430168775        5.2934288571
  H         5.7543124778       -1.4591640847        1.9935986022
  C         6.6055463486        0.4160924769        0.5355785164
  H         5.0586473365        2.0133600449        1.4959726632
  H         5.8674826049        2.9711743434        0.6815254573
  H         7.0441768255        0.7762898532        1.3520647831
  O         4.0093283763        1.6772734715       -0.0272504079
  H         2.2569988820        0.8875882213       -0.4916326918
      26
 i =       58, E =       -11.7470302887
  C        -0.0530205468        2.3825205129       -2.3478904469
  C        -1.9104994761        1.6165840944       -1.2496840568
  C        -2.4789343405       -0.1695742022        0.7063321711
  C        -3.2103522447       -0.7787388635        0.6690825941
  C        -0.1601400317       -1.4814896207       -3.2773790952
  H        -2.9873315522        1.4274896753       -0.2910419625
  H         2.4480928815       -1.1517886596       -1.1357355336
  H         1.4175761744        3.0386598881       -1.3861045348
  C        -2.3224166869        1.1787983525       -2.0192057177
  C        -3.0181154912       -2.4547563964        1.5662347261
  C        -3.7530008997       -2.0748810832        2.1618636029
  C        -3.1109616634        0.2379421376        2.2311264852
  H        -4.1374969165       -2.3069427801       -2.2283540666
  H        -5.5499921553       -0.9627780047        0.8217463022
  H        -5.4759930300        0.1519560351       -0.2502808921
  O         3.8948098776        0.0984262387       -2.0882504761
  O        -0.6648348300       -2.5652820077        0.1534834405
  C         4.2148092351       -0.3896491376        3.7950781373
  H         4.9485330877       -0.4386989523        5.4921002941
  H         5.8437909921       -1.4052697977        2.1425325714
  C         6.5746816443        0.4574090554        0.6014770252
  H         5.0972758876        1.9343247369        1.6123108685
  H         5.9027281587        3.0448683047        0.6526699510
  H         7.0492163885        0.7624904389        1.2549679271
  O         4.0112479365        1.6847433263       -0.0295714953
  H         2.2054922365        1.0079546421       -0.4354011251
      26
 i =       59, E =         9.2962942709
  C         0.0123385057        2.4804889150       -2.4017422220
  C        -2.0050993501        1.6162907160       -1.3676903894
  C        -2.5368537873       -0.1639364735        0.5516731410
  C        -3.3723089606       -0.7832158152        0.5519274739
  C        -0.1870785648       -1.4901394615       -3.4905419377
  H        -2.8735433978        1.3678134646       -0.3702390792
  H         2.5245872764       -1.3295351243       -1.1230826652
  H         1.6675761744        3.0566835787       -1.4318886439
  C        -2.3633046438        1.1417430255       -2.1425890636
  C        -3.0252050842       -2.5867861872        1.4303779122
  C        -3.7392049746       -2.0978337889        2.2328407571
  C        -3.1602339529        0.2580883305        2.3014443196
  H        -4.1405213392       -2.3154713877       -2.3091525582
  H        -5.4815133706       -1.0037810116        0.7299167630
  H        -5.5407551361        0.1548284476       -0.2447915245
  O         3.9211142510        0.1082049844       -2.0529774309
  O        -0.6522151015       -2.5609405656        0.1578377135
  C         4.2090638024       -0.3925834256        3.9277933341
  H         5.0059581494       -0.4934232705        5.6806879292
  H         5.9147575926       -1.3339409775        2.2078046017
  C         6.5197793961        0.4795498721        0.6521038839
  H         5.2101464121        1.7889188474        1.6959128379
  H         5.9261737255        3.0108719898        0.6537103332
  H         7.0792165338        0.7449313586        1.1515096154
  O         4.0129151383        1.7157756542       -0.0259493514
  H         2.1771141762        1.1337390740       -0.4598508925
      26
 i =       60, E =       -15.1526579417
  C         0.0784946412        2.5799335774       -2.4591080799
  C        -2.1036187903        1.6135598861       -1.4855007393
  C        -2.5962328408       -0.1607901326        0.3929839892
  C        -3.5337457372       -0.7906314544        0.4319508977
  C        -0.2092488805       -1.4975145310       -3.7014417830
  H        -2.7575028760        1.3053846343       -0.4535267786
  H         2.6020428559       -1.5057975212       -1.1098213509
  H         1.9175761744        3.0718161202       -1.4758358513
  C        -2.4050190733        1.1051908926       -2.2625477752
  C        -3.0306087424       -2.7207785947        1.2911896756
  C        -3.7235147343       -2.1209345850        2.3043514947
  C        -3.2100648631        0.2780808923        2.3724806819
  H        -4.1424843431       -2.3283482380       -2.3909215675
  H        -5.4103677413       -1.0426006486        0.6402979887
  H        -5.6057894153        0.1566619575       -0.2387033324
  O         3.9473012640        0.1180484150       -2.0184336239
  O        -0.6389579529       -2.5559530388        0.1619549098
  C         4.2058342742       -0.3949149641        4.0608455179
  H         5.0665598163       -0.5493542443        5.8663286146
  H         5.9880343928       -1.2589454393        2.2744008515
  C         6.4643825852        0.5016751740        0.7036892888
  H         5.3200454635        1.6453694093        1.7822224840
  H         5.9496761500        2.9788107492        0.6545440738
  H         7.1097827780        0.7259139007        1.0481904719
  O         4.0145743450        1.7463495243       -0.0234332744
  H         2.1519914522        1.2580279324       -0.4846088263
      26
 i =       61, E =        -1.1817293696
  C         0.1477583746        2.6814478797       -2.5267145010
  C        -2.2124231374        1.6038629302       -1.6057932150
  C        -2.6666467019       -0.1677318843        0.2389811993
  C        -3.7017705991       -0.8039949606        0.3107087692
  C        -0.2336703080       -1.5061261526       -3.9066764203
  H        -2.6278734234        1.2267713397       -0.5230709763
  H         2.6830496378       -1.7041822763       -1.0972698194
  H         2.1675761744        3.0750050587       -1.5227288003
  C        -2.4469799677        1.0598521330       -2.4025630686
  C        -3.0354819027       -2.8504395935        1.1573305165
  C        -3.7072112581       -2.1435188416        2.3903050141
  C        -3.2623063255        0.2968700441        2.4411855967
  H        -4.1314654570       -2.3382976656       -2.4633228403
  H        -5.3382421027       -1.0762533491        0.5446700662
  H        -5.6752372237        0.1614598044       -0.2385063529
  O         3.9740372557        0.1292630702       -1.9832777558
  O        -0.6250506220       -2.5526764176        0.1646798078
  C         4.2022936819       -0.3953755864        4.2149102321
  H         5.1274991559       -0.6101858728        6.0775213096
  H         6.0688020293       -1.1741734673        2.3482626078
  C         6.4070545965        0.5238064325        0.7502440832
  H         5.4225701926        1.4940107592        1.8664161437
  H         5.9708350892        2.9371126180        0.6519724351
  H         7.1434196627        0.6995070560        0.9254149018
  O         4.0144420084        1.7816271860       -0.0201648687
  H         2.1359753822        1.3931194517       -0.5166572021
      26
 i =       62, E =        11.4135712461
  C         0.2685270372        2.7936270334       -2.6446469420
  C        -2.3662720550        1.4523629365       -1.6780768411
  C        -2.7493896331       -0.2782729099        0.0476258954
  C        -3.9498515211       -0.8893248921        0.0625099543
  C        -0.2460518597       -1.5282042526       -3.9525920897
  H        -2.5183751488        1.1736188210       -0.6327056432
  H         2.7840382687       -1.9541822763       -1.0182816418
  H         2.3124432641        3.0424236067       -1.6177413128
  C        -2.4574450127        1.0124884946       -2.5979293563
  C        -3.0635746109       -3.0526953222        1.0834412339
  C        -3.7288935043       -2.2342112323        2.4598315101
  C        -3.3495192375        0.2913676196        2.4937844036
  H        -4.1242096656       -2.4137742778       -2.4585591165
  H        -5.3685323058       -1.0896731003        0.3351675064
  H        -5.7025040437        0.1183389772       -0.2256241300
  O         4.0006661948        0.1472994573       -1.9343229381
  O        -0.6212733469       -2.5753664602        0.1582517220
  C         4.1774327385       -0.4317645138        4.3435196156
  H         5.0749664024       -0.6295589028        6.2698847119
  H         6.1316548005       -1.2139126719        2.3891317629
  C         6.3144753633        0.5241740038        0.7741322983
  H         5.4903141828        1.3081894985        1.9477006576
  H         5.9472237725        2.8900883789        0.6226299844
  H         7.1118810697        0.8017580268        0.8360911792
  O         4.0082657551        1.8263107451       -0.0081201075
  H         2.0900717383        1.5497515679       -0.5117626957
      26
 i =       63, E =       -16.9888843836
  C         0.4233783223        2.9455402753       -2.7704277448
  C        -2.5423282763        1.3180692853       -1.7243612318
  C        -2.8696492544       -0.3163769879       -0.0548135776
  C        -4.1564496162       -0.9063965726       -0.1170928338
  C        -0.2408190339       -1.5178699619       -4.0607015988
  H        -2.4545194091        1.1144623243       -0.7995610646
  H         2.8635004597       -2.1664687049       -0.9089829160
  H         2.4896966927        3.0585788711       -1.6407324890
  C        -2.4802287436        1.0014476826       -2.8097918120
  C        -3.0656942735       -3.2411602140        1.0097293041
  C        -3.7737775296       -2.3336165326        2.5519162030
  C        -3.4538408208        0.3013246964        2.5229001445
  H        -4.0613113343       -2.4001551390       -2.4008040136
  H        -5.4132332947       -1.0874329881        0.1670057424
  H        -5.7904630259        0.0316742034       -0.1516593527
  O         4.0299765224        0.1723684098       -1.8802434920
  O        -0.6208429472       -2.6006243861        0.1474164305
  C         4.1345842845       -0.4738183448        4.4818788134
  H         5.0749458362       -0.7542444652        6.5198847119
  H         6.1442053332       -1.1951133451        2.3501644504
  C         6.2036089084        0.5389743402        0.7715440211
  H         5.6511334238        1.1674695457        2.0230133462
  H         5.9396185750        2.7790503312        0.6371443538
  H         7.0597398295        0.9342213906        0.7475818530
  O         4.0219281773        1.8690625534       -0.0015665284
  H         2.0157120592        1.6647366704       -0.4837174852
      26
 i =       64, E =       -14.3408792844
  C         0.5793843199        3.1011050755       -2.9102047539
  C        -2.7336319337        1.1822052354       -1.7842995677
  C        -2.9999881332       -0.3611547404       -0.1825149865
  C        -4.3791966236       -0.9277544317       -0.3211767254
  C        -0.2387628242       -1.5095792581       -4.1838443044
  H        -2.3835509913        1.0550473156       -0.9571941824
  H         2.9482254827       -2.3797199755       -0.8009356510
  H         2.6820144204        3.0821430672       -1.6609591331
  C        -2.5034014004        0.9909534580       -3.0407848697
  C        -3.0669752126       -3.4332396893        0.9238191683
  C        -3.8163569932       -2.4321967276        2.6511941012
  C        -3.5591432168        0.3149573937        2.5548579775
  H        -4.0037983752       -2.3841456761       -2.3502215051
  H        -5.4570229931       -1.0825600278       -0.0233324032
  H        -5.8873608420       -0.0592364298       -0.0816542760
  O         4.0596368756        0.1984024662       -1.8238009647
  O        -0.6213459926       -2.6271297165        0.1377754165
  C         4.0937138284       -0.5154821686        4.6288750989
  H         5.0851796437       -0.8879549913        6.7698847119
  H         6.1559985207       -1.1655700854        2.3060714058
  C         6.0917820520        0.5582213858        0.7716721321
  H         5.8235081231        1.0351155468        2.1046880281
  H         5.9352750598        2.6770678049        0.6554194828
  H         7.0041563871        1.0800186831        0.6523661395
  O         4.0361470456        1.9100158825        0.0060414600
  H         1.9316201275        1.7784434061       -0.4493188190
      26
 i =       65, E =       -21.9867795771
  C         0.7103229327        3.2532858881       -3.0845815255
  C        -2.9409261751        1.0528345606       -1.7601119163
  C        -3.1310187949       -0.4105314003       -0.2317784715
  C        -4.6291966236       -0.9816482832       -0.4525929797
  C        -0.2405336710       -1.5452168545       -4.1389740365
  H        -2.3044307937        0.9691412531       -1.0886200219
  H         2.9725578352       -2.4184025216       -0.6630307835
  H         2.6637097894        3.1307226424       -1.6206340062
  C        -2.5434532086        1.0053806779       -3.1363637401
  C        -3.0614753845       -3.5880563152        0.8567215091
  C        -3.8594446814       -2.5268371477        2.6718098637
  C        -3.6247110495        0.3065730548        2.4983896564
  H        -3.9369396418       -2.3859518296       -2.2981869854
  H        -5.5122595113       -1.0308731788       -0.1188683768
  H        -6.0070077735       -0.1785842665        0.0375362425
  O         4.0636820377        0.2087663531       -1.7630549469
  O        -0.6251546739       -2.6504893950        0.1128162751
  C         4.0758854717       -0.5682477950        4.6838732493
  H         5.1232945173       -1.1297143077        6.9228373503
  H         6.0961333379       -1.0570267144        2.1405382584
  C         6.0180312071        0.5412082114        0.6996339864
  H         6.0520056548        1.0023955513        2.1483844935
  H         5.8970621653        2.5137077063        0.7091882503
  H         6.9308428376        1.1869426304        0.5881288116
  O         4.0497194768        1.9328609648       -0.0022545318
  H         1.9347043291        1.8620435919       -0.3481100674
      26
 i =       66, E =       -21.7203561456
  C         0.8059259211        3.3580234025       -3.2483148946
  C        -3.0591100053        0.9340103270       -1.8039412643
  C        -3.2344607846       -0.4303268110       -0.4100160745
  C        -4.7542818489       -0.9780719807       -0.6656230449
  C        -0.2764443779       -1.5934085519       -4.1649256543
  H        -2.2187300406        0.9643249698       -1.0519479063
  H         3.0006274595       -2.4515026194       -0.5382686525
  H         2.6021107367        3.1134946729       -1.5222326212
  C        -2.5812646835        1.1006767789       -3.2244790887
  C        -3.0225217035       -3.6688553261        0.7372418722
  C        -3.8936553108       -2.5563400789        2.6752250170
  C        -3.6690148071        0.3463148625        2.3864723008
  H        -3.7881937071       -2.4066153766       -2.2080110495
  H        -5.5204364364       -0.9262588108       -0.2272921113
  H        -6.0933839023       -0.2725172906        0.0840002458
  O         4.0613399888        0.2220925956       -1.7367015103
  O        -0.6258182966       -2.6711546660        0.0871543626
  C         4.0832526342       -0.5756198442        4.7201499714
  H         5.1594995466       -1.3797143077        6.9736208094
  H         5.9823023244       -0.8413355514        1.8978184567
  C         5.9718636723        0.5824131087        0.5766652964
  H         6.1439973491        1.0390509698        2.1093097789
  H         5.8658019381        2.3765549192        0.7332073537
  H         6.8801130803        1.3272329611        0.4358082131
  O         4.0651625374        1.9424541372       -0.0108920855
  H         1.9606632403        1.8545480950       -0.3256720314
      26
 i =       67, E =       -21.6063243161
  C         0.8464400735        3.4798369343       -3.2153276798
  C        -3.1884733655        0.8579368989       -1.7712651204
  C        -3.3223091840       -0.3985630563       -0.5758896032
  C        -4.9203892748       -0.8935999460       -0.8239572475
  C        -0.2530336514       -1.6276987217       -4.1523750082
  H        -2.1476750939        0.9534294226       -0.9958498668
  H         2.9812715163       -2.4267930223       -0.4350948152
  H         2.5655824819        3.2360985328       -1.4458294171
  C        -2.5918206486        1.2010301903       -3.3650357080
  C        -2.9940880692       -3.7678294125        0.5896625244
  C        -3.9256874307       -2.5854909337        2.6626385355
  C        -3.6525586698        0.4035787545        2.2311561063
  H        -3.6514214075       -2.4513083240       -2.1981064912
  H        -5.5299003682       -0.8455051888       -0.3321338890
  H        -6.0988716962       -0.3700376270        0.0806149426
  O         4.0633475015        0.2331678177       -1.7255309815
  O        -0.6308781558       -2.6865693150        0.0592023335
  C         4.1049866503       -0.5596640687        4.7493156899
  H         5.0484866966       -1.6297143077        7.0303855904
  H         5.8771030547       -0.6278378074        1.7229903586
  C         5.9885016447        0.6435384305        0.4059700187
  H         6.2561173747        1.1389424424        1.9571632441
  H         5.8826060239        2.2462654881        0.7524372494
  H         6.8430453512        1.4181913746        0.2711614023
  O         4.0652757420        1.9428229886       -0.0328379944
  H         2.0831426942        1.7607520894       -0.3589557348
      26
 i =       68, E =        14.1901782932
  C         0.7870852369        3.4700442001       -3.2185966026
  C        -3.2191578981        0.8169447991       -1.8192550863
  C        -3.3095245347       -0.2367030398       -0.7925041996
  C        -4.9612311283       -0.7249705768       -0.8705585696
  C        -0.2508707157       -1.7371792263       -4.1516962910
  H        -2.1902970606        1.0186041545       -0.9665160095
  H         2.8168012180       -2.4918718041       -0.5006455660
  H         2.4936251389        3.4284945123       -1.3369062299
  C        -2.7395235660        1.3647293579       -3.6150357080
  C        -2.8607861317       -3.6998887198        0.5828223442
  C        -3.8910604226       -2.6812879908        2.7127679055
  C        -3.6666264011        0.3993748055        2.0914045865
  H        -3.7138748700       -2.3140596137       -2.1847838702
  H        -5.4925369372       -0.7803256129       -0.5063826197
  H        -6.0637229398       -0.4465712693        0.0966091319
  O         4.0744314442        0.2468687500       -1.7199295551
  O        -0.6699184408       -2.6810549667        0.0420205656
  C         4.1725322332       -0.6309974822        4.8095452807
  H         4.9316253934       -1.8175636896        7.1790647521
  H         5.9425728334       -0.5590342261        1.6955506289
  C         5.9837579029        0.6595172034        0.2503312892
  H         6.2919365387        1.1798574713        1.7903119207
  H         5.9409108266        2.0950799511        0.7401407373
  H         6.7622086074        1.4265101113        0.0616298285
  O         4.0645605591        1.9293114130       -0.0537844144
  H         2.0803616990        1.6934443975       -0.3833324336
      26
 i =       69, E =       -24.9163602230
  C         0.7318038645        3.4520381411       -3.1672781586
  C        -3.2470917130        0.7595357621       -1.8304990312
  C        -3.2981975575       -0.0701591664       -0.9923301964
  C        -5.0015807571       -0.5666862979       -0.8947730044
  C        -0.2460616580       -1.8513037820       -4.1621658505
  H        -2.2380900438        1.0942623847       -0.9307766288
  H         2.6636951649       -2.5465572079       -0.5577683530
  H         2.4208721760        3.6144950030       -1.2168986229
  C        -2.8855302303        1.5373674921       -3.8650357080
  C        -2.7319872047       -3.6315160654        0.5841876489
  C        -3.8544930737       -2.7747999235        2.7739206617
  C        -3.6782752894        0.4076948821        1.9511145746
  H        -3.7988461339       -2.1867031578       -2.1703641770
  H        -5.4538423123       -0.7019532498       -0.6935340111
  H        -6.0226615923       -0.5321435629        0.1108572264
  O         4.0861684931        0.2599717413       -1.7168738224
  O        -0.7093765361       -2.6746059217        0.0224790090
  C         4.2397775101       -0.6896579720        4.8858501623
  H         4.7975161186       -2.0081878379        7.3292538763
  H         5.9931479837       -0.4763549976        1.6658517183
  C         5.9814493222        0.6878260837        0.0916434420
  H         6.3444517102        1.2232051895        1.6116221957
  H         6.0014633880        1.9511472311        0.7214699542
  H         6.6915857031        1.4404391620       -0.1613214618
  O         4.0623343050        1.9152241595       -0.0749478138
  H         2.0832401442        1.6333800589       -0.3991742876
      26
 i =       70, E =        42.8563893993
  C         0.5938757838        3.4516774218       -3.2094947850
  C        -3.2985055281        0.5772955664       -1.9106124182
  C        -3.3343973096        0.0542607654       -1.2423301964
  C        -5.0098524032       -0.5079123683       -0.9379373098
  C        -0.2075807882       -1.9591365549       -4.1835627183
  H        -2.2303109868        1.0718754006       -0.9973908080
  H         2.4649913337       -2.6095940082       -0.6235204921
  H         2.2380631704        3.7719712237       -1.0152209514
  C        -3.0856594862        1.6969882892       -4.1079055144
  C        -2.6090057726       -3.4965819797        0.5336176960
  C        -3.8091417333       -2.8168335565        2.7870471870
  C        -3.7101220168        0.4394100550        1.7995496018
  H        -3.7636326799       -2.0024996662       -2.0161253752
  H        -5.4343453107       -0.6239379533       -0.7991381391
  H        -5.9914599767       -0.6615260746        0.1177528672
  O         4.0840229426        0.2792012710       -1.7277443208
  O        -0.7515263780       -2.6589093172       -0.0015263568
  C         4.3205186044       -0.7468940545        4.8875667480
  H         4.6563214348       -2.2565956649        7.4064758385
  H         6.0461869438       -0.3768623498        1.5820431967
  C         5.9624870449        0.7424071769       -0.0669194935
  H         6.3942076003        1.4204707383        1.4341715285
  H         6.0154805097        1.7536589599        0.6433916106
  H         6.6099986832        1.4622607335       -0.3757718906
  O         4.0616865189        1.8925387874       -0.1140343065
  H         2.0988441402        1.5121480226       -0.4285335830
      26
 i =       71, E =        32.1375248267
  C         0.5839482281        3.4479462733       -3.2250136169
  C        -3.2557782788        0.5424872972       -1.9888750674
  C        -3.2905293365        0.2242908568       -1.3659301130
  C        -4.8983721760       -0.4841517581       -0.9612809566
  C        -0.1167336955       -2.0498930164       -4.2354076174
  H        -2.2789860907        1.0776893756       -1.0349240366
  H         2.3519468339       -2.5875161700       -0.6430902764
  H         2.1442548662        3.9078453535       -0.8449942156
  C        -3.2138913708        1.8059895306       -4.2770362585
  C        -2.5009075415       -3.3681382256        0.4983494662
  C        -3.7541348350       -2.8406734559        2.7573687182
  C        -3.7144674342        0.4636653633        1.7097551966
  H        -3.7437230605       -1.9083170380       -2.0044924575
  H        -5.4119629933       -0.6004337364       -0.8386007731
  H        -5.9649847536       -0.7780853272        0.1262576051
  O         4.0866935821        0.2936282883       -1.7596499820
  O        -0.7794556145       -2.6475447094       -0.0163695133
  C         4.3828775121       -0.7832256738        4.8801359032
  H         4.5464050380       -2.3431058355        7.4437075089
  H         6.0378017701       -0.3093227255        1.5235357989
  C         5.9693216403        0.7841097612       -0.1664581334
  H         6.4750480766        1.6704707383        1.3383596702
  H         6.0419245037        1.7021406048        0.6123443186
  H         6.5433669631        1.4901859355       -0.4656371108
  O         4.0522216302        1.8547966703       -0.1324601973
  H         2.0532287048        1.4196951421       -0.3509841201
      26
 i =       72, E =        26.4191022580
  C         0.5879878942        3.4445872021       -3.2273469492
  C        -3.1978848079        0.4913917711       -2.0723646064
  C        -3.2524997838        0.4031319875       -1.5039533208
  C        -4.7834663078       -0.4609706243       -1.0034224088
  C        -0.0203626369       -2.1397332307       -4.3010407409
  H        -2.3319085884        1.0861442647       -1.0800706396
  H         2.2393010544       -2.5720978700       -0.6526717765
  H         2.0413099916        4.0372248596       -0.6729891687
  C        -3.3487015154        1.9171435890       -4.4560917979
  C        -2.3919434406       -3.2458954229        0.4483347313
  C        -3.6980755368       -2.8674551096        2.7142687901
  C        -3.7146628587        0.4829777573        1.6161321649
  H        -3.7030693892       -1.8215043772       -1.9966994806
  H        -5.3822003551       -0.5685741103       -0.8909101543
  H        -5.9323324649       -0.9012633719        0.1314729441
  O         4.0897713146        0.3068855972       -1.7928143597
  O        -0.8056304616       -2.6354811914       -0.0335833037
  C         4.4492279642       -0.8175912471        4.8675059979
  H         4.4303537354       -2.4199239241        7.4845362209
  H         6.0211111074       -0.2443024521        1.4586819631
  C         5.9798079977        0.8203499985       -0.2707843435
  H         6.5642064299        1.9204707383        1.2529601461
  H         6.0730486639        1.6547431022        0.5655750495
  H         6.4819912620        1.5240633813       -0.5598574615
  O         4.0428263261        1.8182758817       -0.1508363407
  H         2.0044077931        1.3214085890       -0.2720596845
      26
 i =       73, E =        38.4224892480
  C         0.6809244677        3.4386282444       -3.1366039452
  C        -3.0876149343        0.4046783277       -2.0805485817
  C        -3.2190595720        0.4637518103       -1.5632636218
  C        -4.6167194847       -0.4835373149       -1.0043318233
  C         0.0400254258       -2.1781675421       -4.3270794537
  H        -2.4629905764        1.1707184447       -1.0368428024
  H         2.1859186744       -2.5216065381       -0.7104816105
  H         1.9829845759        4.0570386404       -0.5547436108
  C        -3.5039599333        1.9690316191       -4.7060917979
  C        -2.1923892037       -3.1805117092        0.4501187112
  C        -3.6837399823       -2.9204078927        2.6724103765
  C        -3.7151653636        0.4786688721        1.4687242369
  H        -3.7138239797       -1.8338483254       -2.0034754226
  H        -5.4787028230       -0.6354374493       -1.0015023573
  H        -5.9765555658       -1.0018838399        0.1389263864
  O         4.0838168551        0.3216598163       -1.8318559356
  O        -0.8280623874       -2.6345599253       -0.0492539061
  C         4.4780245135       -0.8702651380        4.8521246242
  H         4.3902653949       -2.3998069450        7.5007765745
  H         6.0273022357       -0.1545820032        1.4226074556
  C         5.9904313988        0.8330804109       -0.4296334640
  H         6.5858826118        2.1471216432        1.1595005245
  H         6.1115753186        1.5430835060        0.4668822216
  H         6.4939030867        1.5551637774       -0.6531062534
  O         4.0332227868        1.7659578743       -0.1396124698
  H         1.9081955464        1.2671507291       -0.2149023210
      26
 i =       74, E =        54.5413209678
  C         0.6941569493        3.4489974339       -3.1392842459
  C        -2.9562759584        0.3566858860       -2.2526861026
  C        -3.2052849266        0.5081518753       -1.5468089455
  C        -4.4057631078       -0.4934764611       -0.9793781224
  C         0.1509608841       -2.1807334027       -4.3375524400
  H        -2.5514730453        1.2331630198       -1.0853082573
  H         2.1705513029       -2.4512633549       -0.7898710627
  H         1.9586757183        4.0993837769       -0.4356199225
  C        -3.7185930105        1.9221297235       -4.9560917979
  C        -2.0152797733       -3.1263195868        0.4765726980
  C        -3.7086935042       -3.0214726665        2.7268366266
  C        -3.7665145026        0.4646928192        1.2958800850
  H        -3.7882752086       -1.8734714792       -1.9864815876
  H        -5.6187845823       -0.6737305894       -1.0149046676
  H        -6.0522336269       -1.0877675425        0.1648149605
  O         4.0702768761        0.3344233907       -1.8712121146
  O        -0.8556234586       -2.6310016913       -0.0614932539
  C         4.4990727215       -0.9317400283        4.9047515143
  H         4.3636998018       -2.4233497099        7.5892903616
  H         6.0802755402       -0.0915578670        1.4185344048
  C         5.9546068552        0.8418564208       -0.6145098146
  H         6.6226084627        2.3521456896        1.0818144481
  H         6.1689127103        1.3417160979        0.4493025232
  H         6.4276847398        1.5775391887       -0.7070545186
  O         4.0194059231        1.7150683228       -0.1298069481
  H         1.8226941954        1.2351621328       -0.1882137091
      26
 i =       75, E =        32.9037284680
  C         0.6762887949        3.4024374018       -3.1759197424
  C        -2.7754930086        0.3240820357       -2.4260646498
  C        -3.1783184530        0.5564391306       -1.5081056699
  C        -4.2074862657       -0.5528674599       -0.8970338107
  C         0.3052163518       -2.1969504373       -4.3045674426
  H        -2.7337183262        1.2830926178       -1.1149322447
  H         2.1291072446       -2.3469766624       -0.9042687699
  H         1.8862282270        4.1561688026       -0.3049973790
  C        -3.9033306706        1.8209513616       -5.1918554286
  C        -1.8447400065       -3.0008181693        0.5063812416
  C        -3.7679280924       -3.1634139998        2.7563451159
  C        -3.8014383692        0.4285336435        1.1124503560
  H        -3.8232460744       -1.8453568513       -1.9571512374
  H        -5.7645591379       -0.7743178523       -1.0259340090
  H        -6.1624630313       -1.1692604493        0.2189976693
  O         4.0431809534        0.3447187190       -1.9059541273
  O        -0.8916211939       -2.6295029767       -0.0739014338
  C         4.5173397747       -1.0608995186        4.9191789881
  H         4.3536225961       -2.4280256146        7.6075059676
  H         6.1337384123       -0.0698845166        1.3753872146
  C         5.9378375883        0.8310970289       -0.7986806265
  H         6.6729508993        2.6021456896        1.0286443092
  H         6.2637970981        1.0979299639        0.3925695453
  H         6.3894709099        1.5359601732       -0.6974532247
  O         4.0084617492        1.6563659462       -0.1201106992
  H         1.7105380270        1.1790881587       -0.1724462783
      26
 i =       76, E =       -17.3727380546
  C         0.6696479713        3.3839521329       -3.2096455598
  C        -2.5941182291        0.3182815400       -2.5930002738
  C        -3.1385259736        0.6385684457       -1.4807864215
  C        -4.0095325135       -0.5815706574       -0.8169771384
  C         0.4537267322       -2.2018012442       -4.2520389858
  H        -2.9155714804        1.3313766351       -1.1434796920
  H         2.0795426326       -2.2541906204       -1.0145717686
  H         1.7981345029        4.2205056803       -0.1700464634
  C        -4.0852225711        1.7288741084       -5.4050935537
  C        -1.6551885903       -2.8676334161        0.5182327374
  C        -3.8234874511       -3.3041585240        2.7903348911
  C        -3.8412591885        0.3866870905        0.9396631245
  H        -3.8559280584       -1.8128644136       -1.9189980255
  H        -5.8978773474       -0.8739257369       -1.0447234898
  H        -6.2620773734       -1.2454075805        0.2772757989
  O         4.0181374173        0.3551050071       -1.9394649438
  O        -0.9284134244       -2.6276617916       -0.0887386572
  C         4.5340054624       -1.1899098148        4.9427700233
  H         4.3372453096       -2.4401923046        7.6248468658
  H         6.1939372617       -0.0523148445        1.3287516667
  C         5.9144781977        0.8124946441       -0.9735464132
  H         6.7263309282        2.8354424648        0.9629549469
  H         6.3443092616        0.8479299639        0.3449900475
  H         6.3476555926        1.4939582757       -0.6998650298
  O         3.9991262007        1.5983660914       -0.1118226806
  H         1.5986451901        1.1304060595       -0.1569736993
      26
 i =       77, E =        29.0666149103
  C         0.6482959551        3.3767553214       -3.3231049062
  C        -2.4222913951        0.3316213295       -2.8322867582
  C        -3.1082403883        0.7580143666       -1.5267427604
  C        -3.8662514383       -0.6179066771       -0.7519784039
  C         0.5591049184       -2.2390951543       -4.2443924075
  H        -3.0949606168        1.3772966624       -1.1757141631
  H         2.0278995617       -2.2046902604       -1.1224549041
  H         1.7521982788        4.3476201149       -0.0250915934
  C        -4.2542866857        1.6739414822       -5.6125360017
  C        -1.4430439533       -2.7557497384        0.4938796804
  C        -3.8286760034       -3.4187426635        2.8039055224
  C        -3.8693536553        0.3796008695        0.7594051157
  H        -3.8632547033       -1.7524620309       -1.8517610844
  H        -5.9666146119       -0.9935300325       -1.0839095835
  H        -6.3319333412       -1.3146616673        0.3548929904
  O         4.0050449647        0.3706946071       -1.9684764249
  O        -0.9652458385       -2.6226407676       -0.1030885139
  C         4.5908273828       -1.3002617222        4.9528874224
  H         4.3589326850       -2.4152597627        7.6916793368
  H         6.2680625852       -0.0704224242        1.2590220338
  C         5.9031532997        0.8304873092       -1.1604607224
  H         6.7730542871        3.0231602199        0.8891379034
  H         6.3437186604        0.5979299639        0.3454141841
  H         6.3156505447        1.4596576925       -0.7102895905
  O         3.9859572578        1.5440653557       -0.0982142072
  H         1.4423041542        1.1305956337       -0.1390654757
      26
 i =       78, E =        36.1052228107
  C         0.6578614485        3.4348087187       -3.3807045954
  C        -2.2314125224        0.3895952146       -3.0373909775
  C        -3.0630316287        0.8949751481       -1.5669115528
  C        -3.7443941208       -0.6120694529       -0.7051107153
  C         0.6972120722       -2.2214574759       -4.2046772579
  H        -3.2914832926        1.4173890002       -1.2591599074
  H         2.0560319271       -2.0634186722       -1.2073499019
  H         1.6787185923        4.4306174656        0.1290928705
  C        -4.4202654139        1.5879118871       -5.7852933263
  C        -1.1930439533       -2.6552445354        0.4132067538
  C        -3.8002951464       -3.5257750358        2.7889209645
  C        -3.8655704880        0.3717627638        0.6644689874
  H        -3.8686383956       -1.7185655638       -1.7526967083
  H        -6.0407141945       -1.0611049084       -1.1085951177
  H        -6.3692949996       -1.3759734866        0.4849855410
  O         3.9897158864        0.3778834307       -1.9996363149
  O        -0.9951655944       -2.6116430446       -0.1137408764
  C         4.6765927254       -1.3997890932        4.9179038504
  H         4.4161177560       -2.3562545586        7.7549111935
  H         6.3061814003       -0.1607386254        1.1634574422
  C         5.9226985542        0.8474156551       -1.2565758679
  H         6.8208964595        3.1236444380        0.8712535645
  H         6.3091441822        0.3940515801        0.3567663739
  H         6.2936937221        1.4083148105       -0.6739977572
  O         3.9808602518        1.4954188135       -0.0826902309
  H         1.3294115987        1.1430265094       -0.1230945348
      26
 i =       79, E =        31.9812339608
  C         0.7566756249        3.5313862169       -3.5232526803
  C        -1.9814125224        0.5053263306       -3.2645068546
  C        -3.0044724580        1.0733611373       -1.6425990279
  C        -3.6387358435       -0.5421228213       -0.7116200856
  C         0.8014838354       -2.1243423926       -4.0093177041
  H        -3.4960480220        1.4548012230       -1.3547122346
  H         2.0108581434       -1.9589340259       -1.2929737757
  H         1.5712226090        4.5984629545        0.2435669914
  C        -4.5374722170        1.4689852551       -5.8642419930
  C        -1.0495543052       -2.4811406923        0.4558889434
  C        -3.7414939903       -3.5808672611        2.7701947784
  C        -3.7448364989        0.4281607067        0.5599375426
  H        -3.9701545388       -1.6776659668       -1.5907617483
  H        -6.0049905754       -1.1560685393       -1.1001712366
  H        -6.2988261646       -1.3985733115        0.5805248010
  O         3.9939990066        0.3935975973       -2.0342380802
  O        -1.0201751660       -2.6075135872       -0.1262898700
  C         4.7547788092       -1.4267074388        4.8965450998
  H         4.5205250958       -2.1255122405        7.6849196986
  H         6.3424213179       -0.3242269632        1.0706999547
  C         6.0552950278        0.9245700872       -1.3732029119
  H         6.8068064533        3.2459574430        0.8341520384
  H         6.2276280284        0.3473863970        0.3990596369
  H         6.3642698495        1.2732033739       -0.5973336220
  O         3.9580555323        1.4485323578       -0.0694782238
  H         1.2412352065        1.1036891304       -0.0923258584
      26
 i =       80, E =        35.0131239159
  C         0.8416959706        3.5183526489       -3.5033669576
  C        -1.7679718040        0.6705464041       -3.4078750751
  C        -2.9556559400        1.2048985797       -1.6669214456
  C        -3.5840834839       -0.4971985404       -0.6825703402
  C         0.8659930940       -2.0623948165       -3.7944458345
  H        -3.6390297900        1.5066167457       -1.4676728389
  H         1.9789143106       -1.9025906146       -1.2958716462
  H         1.4071738977        4.7271780268        0.3789628603
  C        -4.5884563851        1.4014157511       -5.7847530924
  C        -0.9274965834       -2.4101230588        0.5020662135
  C        -3.6834341293       -3.6284597750        2.7504068302
  C        -3.5976857573        0.4728512650        0.5784695932
  H        -4.1074023796       -1.6428364369       -1.3407617483
  H        -5.9326591628       -1.2429501184       -1.0588741294
  H        -6.1625712835       -1.4077809679        0.6600111091
  O         4.0007453074        0.4095757179       -2.0718430112
  O        -1.0432570831       -2.6001368036       -0.1449563135
  C         4.8597828112       -1.4407977278        4.8761574337
  H         4.6572207900       -1.9355194003        7.6183262054
  H         6.3625883661       -0.5135117855        0.9614849644
  C         6.2061710052        0.9798722932       -1.3617656928
  H         6.7932155362        3.2414309378        0.8589678583
  H         6.1144947564        0.2785184395        0.4155235551
  H         6.4775536030        1.1399223820       -0.5360028200
  O         3.9338068902        1.4129126822       -0.0497082394
  H         1.2078678891        1.0618105565       -0.1089905715
      26
 i =       81, E =       -17.2547700291
  C         0.9305439226        3.5629390060       -3.6403143787
  C        -1.7534219966        0.7290960601       -3.4573132114
  C        -2.9698639193        1.3170156745       -1.6699321730
  C        -3.5379523051       -0.4835444410       -0.7114428335
  C         0.8367513301       -1.9786070955       -3.5444458345
  H        -3.6394808823        1.4413726805       -1.5448618169
  H         1.9769194295       -1.8438653749       -1.2442129938
  H         1.3951590133        4.8280387566        0.4551585503
  C        -4.6683143806        1.3349889452       -5.7338737465
  C        -0.9180152384       -2.3557517004        0.5160189939
  C        -3.6579942327       -3.6711798019        2.7971699973
  C        -3.5150488932        0.4647516276        0.7078411666
  H        -4.1671170461       -1.6415220151       -1.2536369346
  H        -5.9350783444       -1.2611685896       -1.0174872862
  H        -6.1364067082       -1.4483158049        0.7439852468
  O         4.0013939916        0.4204073846       -2.0701344545
  O        -1.0482348508       -2.5975441825       -0.1581101422
  C         4.8981463262       -1.4534343704        4.9224473013
  H         4.7147907382       -1.9154245306        7.6265180039
  H         6.3459746394       -0.6075409206        0.9000680133
  C         6.2916926457        0.9860646912       -1.2363801517
  H         6.7591678069        3.2268147563        0.8868906713
  H         6.0795687199        0.2467445195        0.4293506859
  H         6.4772925973        1.0791071568       -0.4768736835
  O         3.9251967112        1.4063743919       -0.0578473202
  H         1.2964580801        1.0415227440       -0.1637155106
      26
 i =       82, E =       -26.6820840131
  C         1.0123836862        3.5435493789       -3.7524166978
  C        -1.7329014437        0.7544337913       -3.4678482374
  C        -2.9803209272        1.3896402816       -1.6350278387
  C        -3.4861949062       -0.4847901859       -0.6827965471
  C         0.7894939146       -1.9403846974       -3.2944458345
  H        -3.6635002997        1.3937702338       -1.5952805871
  H         1.9486182229       -1.7950694857       -1.2256885667
  H         1.3629853517        4.9287533956        0.5249130530
  C        -4.7476834776        1.2454915288       -5.6289950095
  C        -0.8936285006       -2.2965202139        0.5645541272
  C        -3.6226654185       -3.7197169497        2.8548626657
  C        -3.4478079846        0.4314535479        0.8372197008
  H        -4.2293012834       -1.5935598187       -1.1802995006
  H        -5.9141515274       -1.2773561213       -0.9729632030
  H        -6.0996647419       -1.4759783242        0.8315436016
  O         4.0025938553        0.4282221557       -2.0683643921
  O        -1.0554883574       -2.5946792828       -0.1658515779
  C         4.9458164865       -1.4810628581        4.9611294717
  H         4.7974811020       -1.8744478026        7.6381476062
  H         6.3342160531       -0.7112238970        0.8511742723
  C         6.3604726542        0.9629102057       -1.1053075718
  H         6.7320939910        3.1907889391        0.9191063369
  H         6.0169784519        0.2272580263        0.4685786097
  H         6.4917836785        1.0037183966       -0.4134487755
  O         3.9223937528        1.3977748244       -0.0680733068
  H         1.3484414837        1.0000068954       -0.2067214766
      26
 i =       83, E =       -28.9851624013
  C         1.0337211286        3.5274857429       -3.8727842153
  C        -1.7720116629        0.7599269433       -3.4419656564
  C        -3.0057966257        1.4426324890       -1.5896946242
  C        -3.4413357090       -0.5138196003       -0.6654576710
  C         0.7426789349       -1.8730996493       -3.0444458345
  H        -3.6767850679        1.3472901780       -1.6043521772
  H         1.9312402030       -1.7343618565       -1.2190935439
  H         1.3162727233        4.9737525388        0.5869368040
  C        -4.8348596225        1.1756890478       -5.6075166518
  C        -0.8687302821       -2.2743035609        0.6106302389
  C        -3.5982894784       -3.7658787017        2.8972382048
  C        -3.3995707909        0.4011801980        0.9249652829
  H        -4.2802452333       -1.5352971357       -1.1666084663
  H        -5.8968784860       -1.2718437833       -0.9453983160
  H        -6.0583629702       -1.5063943773        0.9131693020
  O         4.0026921904        0.4350892422       -2.0683331173
  O        -1.0603529335       -2.5936403053       -0.1722670534
  C         4.9857529245       -1.5089989689        4.9912548906
  H         4.8635888308       -1.8249411016        7.6280257355
  H         6.3067008603       -0.7920884495        0.8091680940
  C         6.4099055511        0.9396779434       -1.0168357583
  H         6.7061257893        3.1899693106        0.9423692484
  H         5.9586132090        0.2442928920        0.4969181974
  H         6.4898006780        0.9365308693       -0.3371326049
  O         3.9233868247        1.3905445294       -0.0794827597
  H         1.4099411114        0.9610570687       -0.2105509626
      26
 i =       84, E =       -14.7002201441
  C         1.0973261520        3.4210570084       -4.0397675256
  C        -1.7735259667        0.7468966864       -3.3693861418
  C        -3.0243028198        1.5202180676       -1.5026309298
  C        -3.4177246720       -0.5666122582       -0.5722857207
  C         0.6698366845       -1.6230996493       -2.8122633873
  H        -3.7851462553        1.3310505931       -1.5684806682
  H         1.8534372648       -1.6715074784       -1.2375347304
  H         1.3020008988        5.0683958980        0.6650171039
  C        -4.8904927764        1.1911380880       -5.5095285293
  C        -0.7802947535       -2.1124565816        0.6653350933
  C        -3.5221188548       -3.8217122624        2.9278442629
  C        -3.3248771021        0.4005534914        1.0562185573
  H        -4.2654098152       -1.4204037957       -1.1083446526
  H        -5.8397269751       -1.2343689365       -0.9919252153
  H        -6.0482221308       -1.5940944680        1.0155589023
  O         4.0027750963        0.4487385888       -2.0576810562
  O        -1.0700312714       -2.6061912289       -0.1658476833
  C         5.0226326358       -1.5885472767        4.9915331184
  H         4.8962738364       -1.7670060998        7.6896675522
  H         6.2322631276       -0.8519404633        0.7185855884
  C         6.4869491751        0.9451327224       -0.8778663529
  H         6.7097639609        3.2074547142        1.0138458713
  H         5.8882150210        0.2767629950        0.5519631279
  H         6.4927559104        0.8830933198       -0.2985011298
  O         3.9415805019        1.3768382072       -0.0970820890
  H         1.4000466633        0.9068205832       -0.1904616717
      26
 i =       85, E =       -25.6884551043
  C         1.1208736675        3.2959361868       -4.1208303117
  C        -1.8038343285        0.7527357413       -3.3503933710
  C        -2.9672266698        1.4984500346       -1.5347135239
  C        -3.4355141508       -0.5658629754       -0.5962253113
  C         0.6524425375       -1.3730996493       -2.9379501650
  H        -3.7317069894        1.2683118267       -1.5592940521
  H         1.8097301486       -1.7042053027       -1.2598484824
  H         1.3580802145        5.1343310092        0.6303949691
  C        -4.7258652376        1.2283736930       -5.3218434703
  C        -0.8860287477       -2.0447306749        0.5657117506
  C        -3.4047950420       -3.7028413261        2.9521547011
  C        -3.2436767479        0.4156078863        1.0535547419
  H        -4.2366714877       -1.3306653512       -1.2214343221
  H        -5.8056020242       -1.1721147801       -1.0153956207
  H        -6.0524315647       -1.6129151889        1.0027284784
  O         4.0085326039        0.4518171500       -2.0363959334
  O        -1.0604492214       -2.6077840743       -0.1523845361
  C         5.0806667419       -1.5709852927        4.9895644518
  H         4.8881810744       -1.8774277279        7.6645618589
  H         6.2134820203       -0.8468656488        0.7331426583
  C         6.5550759818        0.9276643020       -0.8518136149
  H         6.7667992540        3.1226111110        1.0776911988
  H         5.8971344949        0.3293391739        0.5254642385
  H         6.4999927701        0.9147630374       -0.2807879883
  O         3.9788186198        1.3949319156       -0.1384131093
  H         1.4371374251        0.8340001203       -0.2333414949
      26
 i =       86, E =       -24.7403229896
  C         1.1508520215        3.2435786284       -4.0582833283
  C        -1.8334114079        0.8061633697       -3.2953656896
  C        -2.9829010786        1.4886603124       -1.5459021181
  C        -3.5366421575       -0.5243262069       -0.6541889027
  C         0.6200279721       -1.1230996493       -2.9248799088
  H        -3.6856888270        1.1957613191       -1.5659546772
  H         1.7830987491       -1.7123893277       -1.2089556171
  H         1.3521159891        5.1883744377        0.6392361799
  C        -4.5990656842        1.2534202778       -5.1226998496
  C        -1.0347666375       -2.0586832551        0.5033114936
  C        -3.2460985850       -3.6089969249        2.9434697030
  C        -3.2141880984        0.4220358357        1.0793213663
  H        -4.2454848292       -1.2780318286       -1.3763889376
  H        -5.7749078972       -1.1186065974       -1.0038432071
  H        -6.0313000088       -1.6136317569        0.9982980699
  O         4.0187253559        0.4511827778       -2.0185610007
  O        -1.0464727018       -2.6082975169       -0.1480427512
  C         5.1695732370       -1.5689557917        4.9988718401
  H         4.9660603105       -1.8921429767        7.6144796949
  H         6.1459347840       -0.8567188910        0.7499243462
  C         6.5730749929        0.9095158439       -0.8121450242
  H         6.8656756746        3.0895526904        1.1638929712
  H         5.9533131731        0.4752895575        0.4930693240
  H         6.5324298469        0.9311742436       -0.1996509357
  O         4.0084884640        1.4154722212       -0.1748540467
  H         1.5043805564        0.6809851114       -0.2291968173
      26
 i =       87, E =       -27.9776513001
  C         1.1300538661        3.0277642512       -4.0598604599
  C        -1.9362790538        0.9683249587       -3.3691491184
  C        -2.9443415694        1.5605344573       -1.6866644400
  C        -3.5714251019       -0.5276125406       -0.9041889027
  C         0.7511686834       -0.9638062541       -2.8406020592
  H        -3.6452875938        1.1153899654       -1.6619373359
  H         1.7901899993       -1.6675372026       -1.0999002297
  H         1.2393952318        5.1839474894        0.7140049512
  C        -4.4929982035        1.2622577371       -5.2406127416
  C        -1.0921462589       -2.0354103340        0.5012693723
  C        -3.1052734899       -3.4500535793        2.9469450582
  C        -3.1150560708        0.4123925376        0.9375888215
  H        -4.2792042631       -1.2625180604       -1.3626101508
  H        -5.7558906554       -1.0633824861       -0.9749588655
  H        -5.9310200750       -1.7292825306        1.0144498136
  O         4.0166110081        0.4603716588       -2.0197792905
  O        -1.0291719233       -2.6162788090       -0.1620366455
  C         5.1486719714       -1.4598316247        5.0200234141
  H         4.9739822515       -1.9078484318        7.4775364669
  H         6.0802099793       -0.9744557002        0.6350571225
  C         6.6750616519        0.8949697331       -0.9617988846
  H         6.8840346281        3.0899848959        1.2987198371
  H         6.0059366563        0.4222970871        0.3740689248
  H         6.5329299451        0.9949683794       -0.0522517199
  O         4.0300444796        1.4322590937       -0.1976772109
  H         1.6830203945        0.4938802689       -0.2810165016
      26
 i =       88, E =        16.0195009100
  C         0.9095749948        2.8171341771       -4.0625503171
  C        -1.9823215390        1.0713136393       -3.5289942587
  C        -2.8951517910        1.6415655006       -1.8494311408
  C        -3.5564240795       -0.4681416905       -1.0665362153
  C         0.8715966791       -0.8223597464       -3.0180724296
  H        -3.6749707257        1.1597848350       -1.5863044298
  H         1.7698456210       -1.6760902740       -1.0414739410
  H         1.1069588907        5.1261746019        0.7567043600
  C        -4.4199834436        1.1685089068       -5.3080036907
  C        -1.0210044806       -1.9182986156        0.4687772366
  C        -3.0260583848       -3.2000535793        2.9194832935
  C        -3.1503606632        0.3857080263        0.8124336459
  H        -4.3244897332       -1.2846851266       -1.3373026118
  H        -5.6458097347       -1.0392805741       -0.9139179792
  H        -5.7795292977       -1.7311261933        0.9512855543
  O         4.0358584734        0.4561926975       -2.0302100263
  O        -1.0028065894       -2.6241169334       -0.1512172625
  C         5.0118456535       -1.3145114648        5.0787852264
  H         4.9313045648       -1.8314292892        7.4132709028
  H         6.1390284447       -1.0192649779        0.6795672512
  C         6.6420736377        0.8615880232       -1.1092611376
  H         6.8414928112        3.1394867862        1.2006366481
  H         5.9566894439        0.3994798260        0.4174043730
  H         6.4997196518        1.0199316880       -0.0346752627
  O         4.0479026125        1.4457226157       -0.2047960040
  H         1.6955905875        0.4009650289       -0.2676142672
      26
 i =       89, E =         8.2164681596
  C         0.6785913939        2.5961049697       -3.9806896191
  C        -2.0955863071        1.1135365937       -3.6437899304
  C        -2.9012889187        1.5973956135       -2.0163505261
  C        -3.6822241950       -0.4206978722       -1.3111427778
  C         1.0210939911       -0.6150946269       -3.1093407253
  H        -3.7050674882        1.2363618333       -1.5218438552
  H         1.7156139070       -1.7003918956       -0.9198726836
  H         0.9012236710        5.0335893915        0.7374387881
  C        -4.3881303487        1.1689387351       -5.3776271889
  C        -1.0037683748       -1.7759751510        0.5280888105
  C        -3.0319502537       -2.9532533311        2.8555171822
  C        -3.1950605876        0.3134126691        0.6499249535
  H        -4.3688450458       -1.3462190877       -1.2130905464
  H        -5.5457664082       -1.0112655884       -0.8263337885
  H        -5.6074211922       -1.7436126048        0.8634735962
  O         4.0563458693        0.4485281827       -2.0332305674
  O        -0.9692227283       -2.6452103132       -0.1360425022
  C         4.7618456535       -1.1171653916        5.0871927723
  H         4.8756948504       -1.7532174776        7.2796292210
  H         6.1919564281       -1.0598960053        0.6907403111
  C         6.5968675949        0.7765300369       -1.2999262827
  H         6.7899676470        3.1778186325        1.1383345076
  H         5.9204770979        0.3744681502        0.4559155501
  H         6.4630350054        1.0655953896       -0.0291903944
  O         4.0631823095        1.4682056618       -0.2097548513
  H         1.7260150776        0.2771730507       -0.2432897144
      26
 i =       90, E =        17.0544067048
  C         0.6322057613        2.5206982269       -3.9594342292
  C        -2.1139326295        1.1391693641       -3.7065125302
  C        -2.8732813511        1.5711123687       -2.0987246185
  C        -3.7387398890       -0.4148781427       -1.4041470178
  C         1.0778369862       -0.6655526879       -3.3593407253
  H        -3.7081675402        1.2884327159       -1.5003459614
  H         1.7214342070       -1.7521372911       -0.8468893367
  H         0.8878949625        5.0154901176        0.7215793629
  C        -4.3187600546        1.1957174152       -5.4219616031
  C        -0.9996265846       -1.7536079353        0.5073780161
  C        -3.0256414069       -2.9067710698        2.8499788301
  C        -3.1792219251        0.2795174910        0.6194741590
  H        -4.3244647610       -1.3622256718       -1.2402260709
  H        -5.5008276498       -0.9750688555       -0.8165086664
  H        -5.5606330401       -1.7640294127        0.8260647333
  O         4.0632170692        0.4476258386       -2.0364415542
  O        -0.9633055902       -2.6519303408       -0.1246241416
  C         4.7128827610       -1.0353329739        5.0554345554
  H         4.8248303593       -1.7744584149        7.2935081831
  H         6.2150765469       -1.0376402740        0.7015749979
  C         6.6113683355        0.7358384359       -1.3330110812
  H         6.8237723489        3.1706990859        1.1143915011
  H         5.9058738010        0.3507737559        0.4481898838
  H         6.4616078148        1.0975547562       -0.0614168658
  O         4.0625652702        1.4809681164       -0.1994731447
  H         1.6961222738        0.2657785653       -0.2064173685
      26
 i =       91, E =       -29.6391358560
  C         0.5708295611        2.4212737819       -3.8099414339
  C        -2.1307092913        1.1499799581       -3.7822985687
  C        -2.9081687811        1.5069782901       -2.1896994600
  C        -3.9035024035       -0.3617334860       -1.5065340292
  C         1.1666408881       -0.8477847215       -3.6093407253
  H        -3.7619157975        1.3364767411       -1.4985205986
  H         1.7033884522       -1.8302237197       -0.7843518130
  H         0.9267516590        5.0785913270        0.7146513633
  C        -4.3677625589        1.2775465512       -5.4804410366
  C        -1.0449814210       -1.7300666738        0.4806160941
  C        -3.1073198378       -2.8259078186        2.8756666732
  C        -3.1999048691        0.1849131641        0.6458965944
  H        -4.3253865045       -1.3806235128       -1.1820868559
  H        -5.4789097730       -0.9499282968       -0.7681266368
  H        -5.5199903065       -1.7903554697        0.8001685653
  O         4.0683219108        0.4399574495       -2.0427094640
  O        -0.9621194322       -2.6466422806       -0.1151994248
  C         4.5963001400       -0.8915254195        5.0853890186
  H         4.8449445687       -1.8095237596        7.3548613163
  H         6.2206611737       -1.0145214086        0.6796975524
  C         6.5928091604        0.6467472782       -1.3188216999
  H         6.9254651539        3.1852312243        1.0736282599
  H         5.9242473362        0.2817718546        0.4688796068
  H         6.4805171766        1.1118792708       -0.0890615574
  O         4.0556921318        1.4950826716       -0.1807368511
  H         1.6182747412        0.2167417884       -0.1389422683
      26
 i =       92, E =       -41.8564637137
  C         0.5301098854        2.3112909173       -3.6222276318
  C        -2.1314609693        1.1417589845       -3.8544118095
  C        -2.9417382238        1.4355660476       -2.2705353383
  C        -4.0417805261       -0.3059255595       -1.6192127358
  C         1.2650832158       -1.0648276735       -3.8593407253
  H        -3.8063719831        1.3821523085       -1.5199040454
  H         1.6974493405       -1.9274918682       -0.6867928824
  H         0.9574009452        5.1327182089        0.7163008092
  C        -4.4348949607        1.3453998482       -5.5459696387
  C        -1.0961332684       -1.7318440962        0.4857473639
  C        -3.1746146727       -2.7641379946        2.9179885354
  C        -3.2366325013        0.0946325733        0.6695038627
  H        -4.3245650487       -1.4317044919       -1.1436339957
  H        -5.4634484299       -0.9414387348       -0.7178640882
  H        -5.4637081442       -1.8207825269        0.7555910856
  O         4.0750485485        0.4330403706       -2.0507004049
  O        -0.9611715117       -2.6426488544       -0.1091249929
  C         4.4663423670       -0.7762133248        5.1312645147
  H         4.8560062820       -1.8416725503        7.4272751200
  H         6.2262261582       -0.9908789174        0.6684267721
  C         6.5579609389        0.5603076383       -1.3102579649
  H         7.0319681298        3.1979757307        1.0367146079
  H         5.9456588248        0.2029146507        0.4679447333
  H         6.5068356336        1.1378380143       -0.1245473701
  O         4.0434141658        1.5083643718       -0.1606707448
  H         1.5512377921        0.1607029488       -0.0864240862
      26
 i =       93, E =       -25.0078430027
  C         0.4410381131        2.3135495961       -3.3878850376
  C        -2.1619897074        1.1427657892       -3.8268760144
  C        -3.0275992231        1.3686274125       -2.2632297441
  C        -4.1624843843       -0.2600885338       -1.6399486597
  C         1.2883206772       -1.3148276735       -3.9679259855
  H        -3.8150924341        1.3901595648       -1.4683589305
  H         1.7617960354       -2.0214847734       -0.6512637115
  H         1.0087635119        5.1053728900        0.7043752733
  C        -4.5087644567        1.4302007421       -5.6049149325
  C        -1.1307503939       -1.9216526692        0.4420848373
  C        -3.2670289988       -2.7310958204        2.9224511126
  C        -3.3484785242       -0.0157924249        0.7189880121
  H        -4.2612679895       -1.4808938134       -1.1659327072
  H        -5.4539961604       -0.9531048653       -0.7197781176
  H        -5.4260920629       -1.7739577105        0.6895959482
  O         4.0776239793        0.4170398252       -2.0594466367
  O        -0.9547155409       -2.6339004619       -0.1100591720
  C         4.3670678887       -0.7267488087        5.1777990729
  H         4.9179541691       -1.8214251600        7.5114070133
  H         6.2118479226       -0.9869391865        0.6877788793
  C         6.4474170920        0.4557415187       -1.2745337448
  H         7.0917556085        3.1607571595        0.9973359619
  H         5.9704938577        0.1947831161        0.5077074838
  H         6.5425909221        1.1529674874       -0.1176270374
  O         4.0290961788        1.5226320562       -0.1342053520
  H         1.4660390167        0.1783458431       -0.0478453400
      26
 i =       94, E =       -15.3040771727
  C         0.2920197377        2.4746433303       -3.2218874110
  C        -2.2108368137        1.1791019237       -3.8565678402
  C        -3.1415017459        1.3634802155       -2.2363514650
  C        -4.2851284223       -0.3186738735       -1.6262679249
  C         1.0751652896       -1.3845421546       -4.0081274263
  H        -3.7903342453        1.3581237742       -1.4832298852
  H         1.8392126036       -2.0298093392       -0.6457991845
  H         1.0546723592        5.0906596666        0.6962702055
  C        -4.6159147464        1.4610858127       -5.6996210011
  C        -1.2132492584       -2.1716526692        0.3743480030
  C        -3.3828483574       -2.8536519838        2.8707769187
  C        -3.4072033660       -0.1234480389        0.7386810264
  H        -4.2222607673       -1.5841057219       -1.1514443483
  H        -5.4954327393       -0.9995878228       -0.7183242770
  H        -5.4333458007       -1.7762682976        0.6239124496
  O         4.0651430525        0.4198494693       -2.0805753825
  O        -0.9542504593       -2.6308483504       -0.1154652080
  C         4.2618382979       -0.7011960088        5.0596590836
  H         4.9358910569       -1.7974047276        7.5125269147
  H         6.2017545971       -0.9909753897        0.7093416892
  C         6.3919267826        0.3556977583       -1.2609300033
  H         7.1275127728        3.1839405142        0.9911592068
  H         5.9952051651        0.1617445518        0.4441506899
  H         6.5405743743        1.1575814137       -0.0663044186
  O         4.0067096564        1.5233824084       -0.1090701140
  H         1.4512331389        0.2547965006       -0.0382009357
      26
 i =       95, E =        -2.2884792521
  C         0.2307365487        2.6080148472       -3.0582885056
  C        -2.2127985808        1.1502705943       -3.7589886505
  C        -3.1764029769        1.3447856145       -2.1085679247
  C        -4.2501454326       -0.4051202095       -1.4767039180
  C         0.8251652896       -1.4330363664       -3.9159715123
  H        -3.7416807096        1.3183692800       -1.5156049098
  H         1.8971601513       -1.9835937351       -0.7515334184
  H         1.1026545109        5.0617636684        0.6846558392
  C        -4.7197328686        1.5450342491       -5.7321152385
  C        -1.2835401584       -2.3141519868        0.4097962573
  C        -3.4628368950       -2.9451951242        2.8579932343
  C        -3.4473401788       -0.1486621258        0.7372453748
  H        -4.2304355622       -1.5951562400       -1.1151582669
  H        -5.5631265990       -1.0174507187       -0.7154728831
  H        -5.5025642964       -1.7785137944        0.5977113050
  O         4.0406471606        0.4238863925       -2.1003019844
  O        -0.9651296663       -2.6298521765       -0.1244720431
  C         4.2557175825       -0.6647772072        4.9749986662
  H         4.9111155266       -1.7775518797        7.4915282088
  H         6.1883185000       -0.9848776833        0.7489316978
  C         6.3603268405        0.3486451489       -1.2598192091
  H         7.0958303810        3.2056135509        0.9900982025
  H         6.0266176592        0.1506432226        0.3957895729
  H         6.5334716558        1.1662349042       -0.0411318654
  O         3.9939503855        1.5161616067       -0.0934172530
  H         1.4595527338        0.3159129246       -0.0575157210
      26
 i =       96, E =       -21.7549407787
  C         0.1728352526        2.4242961374       -2.8500606498
  C        -2.2375927926        1.1089298323       -3.5814785978
  C        -3.0427030242        1.2426535513       -2.0019169194
  C        -4.1785683764       -0.4978968372       -1.3231758612
  C         0.7000998378       -1.5193439270       -3.8202062886
  H        -3.6747552862        1.2018588433       -1.6067440869
  H         1.8582386153       -1.8679122066       -0.9128451393
  H         1.0512831066        5.0750348902        0.7115513512
  C        -4.7381745599        1.5328823903       -5.6789131362
  C        -1.3596272035       -2.4540974382        0.4671919183
  C        -3.5918795783       -2.8734331414        2.7706201044
  C        -3.3728014241       -0.1869653171        0.7151890580
  H        -4.3095950010       -1.3451562400       -0.9944876542
  H        -5.5644551250       -0.9329792943       -0.6793404410
  H        -5.4891611553       -1.8393411281        0.6217794314
  O         4.0132403105        0.4398771616       -2.1191243359
  O        -0.9765289512       -2.6299061931       -0.1248382797
  C         4.2104599188       -0.5872813676        4.8728773736
  H         4.7578655852       -1.9141549482        7.4144537620
  H         6.1523893266       -1.0292426562        0.7540934708
  C         6.4496377931        0.3373757168       -1.2642307719
  H         7.1067303757        3.1805934686        0.9740295163
  H         6.0678365097        0.0838122545        0.3927337225
  H         6.4993023179        1.1738502693       -0.0214538388
  O         4.0028089537        1.5103309320       -0.0946444537
  H         1.5958454062        0.2181554525       -0.0543412710
      26
 i =       97, E =        -5.8306305755
  C         0.1397352315        2.2212867947       -2.6413983158
  C        -2.2212497715        1.0646577649       -3.4441700367
  C        -2.9005062713        1.1244737339       -1.9117723373
  C        -4.0958718830       -0.5635107338       -1.1790646963
  C         0.6170232385       -1.6018523888       -3.7308663811
  H        -3.6262951849        1.1022676739       -1.7213087320
  H         1.8016372289       -1.7050541427       -1.0935843599
  H         0.9769195584        5.1275526391        0.7761088609
  C        -4.7881432483        1.5005332740       -5.6329334400
  C        -1.4221316457       -2.5760770210        0.5276257996
  C        -3.7140951730       -2.8240667853        2.6834751558
  C        -3.2756964059       -0.2301618984        0.6889567711
  H        -4.4206960766       -1.0951562400       -0.8576205752
  H        -5.5869791323       -0.8476796730       -0.6266152476
  H        -5.4892281818       -1.9113197701        0.6599344105
  O         3.9869460145        0.4584344664       -2.1442845445
  O        -0.9955113745       -2.6280272116       -0.1241104380
  C         4.1999471719       -0.5341781965        4.7581864165
  H         4.6452539336       -2.0762512211        7.3537228225
  H         6.1155916713       -1.0594131519        0.7464356012
  C         6.5636364365        0.3257317487       -1.2692359017
  H         7.1365622072        3.1890279274        0.9606846139
  H         6.1353581196        0.0038953122        0.3985388286
  H         6.4629616014        1.1555363573       -0.0135938305
  O         4.0134944139        1.4956722229       -0.0982578547
  H         1.7173145144        0.0710921772       -0.0530173699
      26
 i =       98, E =       -44.9608512995
  C         0.1665079905        2.0997871058       -2.6229984957
  C        -2.2829352807        0.9714756301       -3.2298514079
  C        -2.7699797208        1.0495665815       -1.8094860213
  C        -4.0440564739       -0.6606946069       -1.0899139804
  C         0.4148448617       -1.6824814777       -3.4808663811
  H        -3.4991150332        0.9510420354       -1.8222952213
  H         1.7926484830       -1.6314032921       -1.2383974216
  H         0.9676248331        5.1021808966        0.6773224746
  C        -4.8194377882        1.4523154529       -5.5898966119
  C        -1.6240237205       -2.7749183857        0.5917951918
  C        -3.9256094638       -2.7520728724        2.4980112421
  C        -3.2274322835       -0.2068919835        0.6464145240
  H        -4.4339853868       -0.8747896152       -0.7456751024
  H        -5.5767935327       -0.8195497829       -0.6207300291
  H        -5.4956300803       -1.9522852059        0.7099335527
  O         3.9636790984        0.4635094918       -2.1411737308
  O        -0.9911470656       -2.6302833632       -0.1326307970
  C         4.0731083421       -0.4966054367        4.6562387903
  H         4.4707472863       -2.1323260167        7.2759152306
  H         6.0294366628       -1.0921443075        0.7222762941
  C         6.6235361676        0.3740488559       -1.3072680754
  H         7.0755346096        3.1364956636        1.0081103982
  H         6.1540729303        0.0072914980        0.3925607866
  H         6.4306744703        1.1860724051        0.0103277359
  O         4.0239998232        1.5120220747       -0.1021032514
  H         1.8766665454        0.0511722154       -0.0437031500
      26
 i =       99, E =        -7.5124378418
  C         0.2061509249        1.9622972316       -2.6851270706
  C        -2.3395411794        0.8029315639       -3.0424646986
  C        -2.6652256296        1.0037211336       -1.6901625052
  C        -3.8811673954       -0.7683941039       -1.0270062156
  C         0.2940161934       -1.7575804748       -3.2975325332
  H        -3.3949831339        0.8256312017       -1.9044189671
  H         1.8115828825       -1.5963602731       -1.3696393734
  H         1.0053742815        5.1192850552        0.5654427495
  C        -4.8529977960        1.4402176755       -5.6257021836
  C        -1.8212367164       -2.9105530580        0.6443366578
  C        -4.1756094638       -2.6526675018        2.3834781314
  C        -3.1704137664       -0.1975755001        0.6661064358
  H        -4.4570871012       -0.6583112776       -0.6614110680
  H        -5.5858758058       -0.8274630922       -0.6401960621
  H        -5.4969658853       -1.9943391777        0.7277031458
  O         3.9494998633        0.4650674044       -2.1363096255
  O        -0.9908640203       -2.6424003126       -0.1376462198
  C         3.9550620115       -0.4425163375        4.6574172647
  H         4.2901452174       -2.1697560636        7.2544581855
  H         5.9493045795       -1.1154976809        0.7043085673
  C         6.6840173848        0.3960027245       -1.2826838952
  H         7.0182454366        3.1107637840        1.0309060820
  H         6.1651439596        0.0177224649        0.4154472271
  H         6.4010017814        1.2326551614        0.0263489066
  O         4.0300888408        1.5235332123       -0.1051767135
  H         1.9469991988        0.0481279328       -0.0406740766
      26
 i =      100, E =       -12.5344937273
  C         0.0195359255        1.7122972316       -2.5981977734
  C        -2.3905456146        0.7890795063       -3.0241271607
  C        -2.6246459276        0.9960140313       -1.7356668479
  C        -3.8507207718       -0.7396257702       -1.0444345361
  C         0.2587414601       -1.8149301923       -3.5472920002
  H        -3.3443674317        0.8551596560       -1.8032195795
  H         1.8403615895       -1.6671729496       -1.3989309627
  H         1.0365373588        5.1013480365        0.4911571859
  C        -4.7974966202        1.5895773984       -5.6353726589
  C        -1.8976996278       -2.8988030380        0.6221243303
  C        -4.1314119021       -2.4071221747        2.3926721917
  C        -3.2216853088       -0.2290585158        0.5952830292
  H        -4.3644184411       -0.6079706928       -0.7558962383
  H        -5.4975202187       -0.7901181158       -0.6497177691
  H        -5.4233571054       -1.9577580726        0.6367081055
  O         3.9540962622        0.4412503689       -2.1286781565
  O        -0.9706616675       -2.6413968706       -0.1298545496
  C         3.8913992362       -0.2149163470        4.6792403820
  H         4.2444616869       -2.0963226082        7.2932690452
  H         5.9521504049       -1.1132118328        0.7774860450
  C         6.6292521449        0.3516824083       -1.3600792990
  H         6.9720860338        3.0398780933        1.0034385697
  H         6.1206201349        0.0715977236        0.4631538225
  H         6.3982714106        1.3382494200        0.0217387260
  O         4.0592213427        1.5610550014       -0.1071342755
  H         1.8687358816        0.0257034055       -0.0733029825
      26
 i =      101, E =       -15.4752501493
  C         0.1295406739        1.8019084959       -2.8481977734
  C        -2.3485210683        0.8257234019       -3.2020105535
  C        -2.7050674871        1.1004437802       -1.8636070792
  C        -3.8887503324       -0.6382290559       -1.1982622227
  C         0.4384766220       -1.6651042344       -3.5614638413
  H        -3.4215387894        0.9291553262       -1.7636403401
  H         1.8277061199       -1.7430211331       -1.2522823479
  H         1.0342456393        5.1480268834        0.5055942935
  C        -4.7420454715        1.5867244246       -5.6348437393
  C        -1.8257616969       -2.6993295626        0.5607014553
  C        -3.9822467785       -2.4538873025        2.4536789833
  C        -3.2352178272       -0.1688773895        0.6189722538
  H        -4.3345609154       -0.7582162652       -0.8218241538
  H        -5.4766483628       -0.8447406931       -0.6754724100
  H        -5.4134300947       -1.9303256063        0.6505479375
  O         3.9754647839        0.4303014177       -2.1049348212
  O        -0.9671280244       -2.6383692608       -0.1342814553
  C         3.9792765764       -0.3087721359        4.7491313100
  H         4.3499048956       -2.0113835718        7.3271472030
  H         5.9753340781       -1.0999076756        0.7394506071
  C         6.6021424621        0.3855660265       -1.3407309108
  H         6.9736255967        3.0660940728        1.0365838106
  H         6.0781730769        0.1346499263        0.4645003960
  H         6.4248494233        1.2973637852        0.0084927564
  O         4.0578834818        1.5604696873       -0.1263475114
  H         1.7971663070        0.0434949518       -0.1089688976
      26
 i =      102, E =       -35.2269726336
  C         0.2312340793        1.8855047901       -3.0981977734
  C        -2.2839901370        0.8511631782       -3.3965185335
  C        -2.7575491695        1.1991206746       -1.9990074157
  C        -3.9126973200       -0.5210395494       -1.3600357428
  C         0.6675943484       -1.5084925283       -3.5797700854
  H        -3.5034399326        1.0075410297       -1.7450861059
  H         1.8255843583       -1.8083787959       -1.1159034753
  H         1.0251618771        5.2134902054        0.5268241895
  C        -4.7225928675        1.5696795976       -5.6610492294
  C        -1.7421179843       -2.4916976517        0.5088281469
  C        -3.8547621091       -2.4956139201        2.5194188251
  C        -3.2429661384       -0.0977610555        0.6268077627
  H        -4.3220820397       -0.8820419915       -0.8915118497
  H        -5.4679508200       -0.9102241534       -0.6937201203
  H        -5.3896141388       -1.9061787789        0.6739143403
  O         4.0006051416        0.4208927783       -2.0857609593
  O        -0.9656735287       -2.6362313636       -0.1379668242
  C         4.0640341679       -0.4307194329        4.8530957567
  H         4.4331084837       -1.9540193847        7.3892266953
  H         6.0025988043       -1.0858238891        0.6971092329
  C         6.5812751809        0.4295341865       -1.3369730204
  H         6.9830044666        3.0912433204        1.0519268350
  H         6.0431193188        0.1716715933        0.4747810159
  H         6.4431100967        1.2440554800       -0.0175846849
  O         4.0519989962        1.5548340467       -0.1451107244
  H         1.7310262513        0.0629863816       -0.1372174815
      26
 i =      103, E =       -10.0198272983
  C         0.1198940832        1.9834423367       -3.2453981786
  C        -2.3375123906        0.8480749121       -3.4753439975
  C        -2.7993353283        1.1927760952       -2.0204349118
  C        -3.9596574334       -0.6214089450       -1.3317017521
  C         0.8579915160       -1.4744747003       -3.4930117309
  H        -3.5735562105        1.0080844907       -1.6900354015
  H         1.7595211568       -1.7456701527       -1.0306468403
  H         0.8347807557        5.0715746824        0.5441904880
  C        -4.7189031232        1.4450734697       -5.7479304981
  C        -1.6568968085       -2.3931807174        0.4974750386
  C        -3.9832036407       -2.5602668220        2.4733020468
  C        -3.2166742392       -0.1152726840        0.6435082511
  H        -4.2904602200       -0.9333261901       -0.7877763564
  H        -5.4671676538       -0.9673063539       -0.6910731358
  H        -5.3704641783       -1.8814508721        0.6800563532
  O         4.0176018297        0.4269328520       -2.0981412970
  O        -0.9570660472       -2.6415349001       -0.1378352384
  C         3.8869621519       -0.4612767479        4.8072803906
  H         4.3790980163       -1.9624608696        7.2049126040
  H         6.1035217508       -1.0979758229        0.6861101591
  C         6.5831685503        0.3618936469       -1.3313225594
  H         6.9898806704        3.1874475738        0.9523811951
  H         6.0142134979        0.1307315401        0.4678241409
  H         6.4353875845        1.1721633217        0.0106472153
  O         4.0353165367        1.5382722213       -0.1414028192
  H         1.7505564275        0.1741173055       -0.0622201426
      26
 i =      104, E =       -26.4569195758
  C         0.0424521666        2.0099364581       -3.2073917936
  C        -2.4038841254        0.7843577589       -3.5288334743
  C        -2.8537188148        1.1083430152       -2.0609684026
  C        -4.0191304430       -0.6347801252       -1.3746739666
  C         0.8942394941       -1.7244747003       -3.5100665555
  H        -3.6131449784        1.0168059588       -1.6794032908
  H         1.7394045086       -1.7733338251       -0.9708710639
  H         0.7471346515        5.0451212845        0.4745691948
  C        -4.7282914170        1.5277598981       -5.8918403269
  C        -1.7879793441       -2.3847077696        0.4739608645
  C        -4.1920979338       -2.6527164750        2.4093733701
  C        -3.2817514799       -0.1578011857        0.6333515777
  H        -4.2571297154       -0.9377792073       -0.6843303243
  H        -5.4673663865       -0.9950712861       -0.7075053171
  H        -5.3894107478       -1.8581096415        0.6045429688
  O         4.0057195354        0.4227920658       -2.1005730402
  O        -0.9635432182       -2.6520945016       -0.1366446426
  C         3.7449372477       -0.5028038617        4.7244193211
  H         4.2352317634       -2.0491129640        7.0745735385
  H         6.1331114823       -1.0743831153        0.6691061561
  C         6.5126397663        0.3097324453       -1.3366158035
  H         7.0146202088        3.2584988867        0.9219242881
  H         6.0617636974        0.1033217638        0.4409381788
  H         6.4034104663        1.1396126141        0.0073009490
  O         4.0280521604        1.5333235709       -0.1396347991
  H         1.7433088715        0.1443406734       -0.0854928850
      26
 i =      105, E =       -34.1952563522
  C         0.0065765522        2.1464816253       -3.0680825000
  C        -2.4197180600        0.6878774739       -3.5014348279
  C        -2.9457549537        1.0659105823       -2.0256697179
  C        -4.1153984937       -0.6543129778       -1.2668244322
  C         0.8969245589       -1.9744747003       -3.3711323983
  H        -3.6483179274        0.9402405571       -1.7260119686
  H         1.6375599176       -1.8230080553       -0.9141464950
  H         0.7398371484        5.0931235364        0.4041074111
  C        -4.8060887879        1.6905611918       -5.8501496930
  C        -2.0048898072       -2.3186420432        0.4372763396
  C        -4.3712427151       -2.6612975454        2.4001057421
  C        -3.3324909895       -0.1928720742        0.7756662914
  H        -4.3018363119       -0.8950302834       -0.6585333074
  H        -5.4921628004       -1.0728489276       -0.7090890819
  H        -5.4564963542       -1.7704791025        0.6013887869
  O         3.9981970844        0.4061020253       -2.0845550713
  O        -0.9723815579       -2.6424620945       -0.1393065842
  C         3.6693213362       -0.5057965872        4.7535621883
  H         4.1798839222       -2.0823586791        6.9892184447
  H         6.1404425070       -1.0805478827        0.6538898602
  C         6.4475142748        0.2566044785       -1.1856067478
  H         7.0925684697        3.2406481577        0.9383239032
  H         6.0705535707        0.0841450854        0.4165365643
  H         6.4311905105        1.1217617968        0.0445187546
  O         4.0220341657        1.5331484187       -0.1365424903
  H         1.7045441099        0.1356493073       -0.1142426426
      26
 i =      106, E =       -48.2348705466
  C         0.0873325753        1.8964816253       -3.2061112271
  C        -2.4171351148        0.6047193230       -3.4392516346
  C        -2.9429726444        1.1193345700       -1.9968867673
  C        -4.0006704141       -0.6756224355       -1.1674868856
  C         1.0424876392       -1.9623660819       -3.2677170091
  H        -3.6413939265        0.9300982781       -1.6756993830
  H         1.4728268747       -1.9402642151       -0.8486223176
  H         0.8546020732        5.2961242603        0.3179312190
  C        -4.7349150455        1.7866377777       -5.6103153961
  C        -2.0298573769       -2.2550758728        0.3738496976
  C        -4.1525638440       -2.4863665485        2.2332267355
  C        -3.2760492350       -0.2279079988        0.8892231747
  H        -4.3596771450       -0.8977775637       -0.8998638003
  H        -5.4083109779       -1.0538112040       -0.7724149488
  H        -5.3640690151       -1.7295242032        0.6465435759
  O         4.0334092321        0.3984166483       -2.0540853409
  O        -0.9642706328       -2.6188271288       -0.1494451664
  C         3.8830085456       -0.5106610588        4.8113843841
  H         4.2057862311       -1.9717874473        7.2013881154
  H         6.1067068551       -1.0929856679        0.7396286191
  C         6.4996391221        0.2224548123       -1.0822670447
  H         7.0511288106        3.1989911126        0.9870011978
  H         6.0355339601        0.2223378937        0.4981277994
  H         6.4817740572        1.1808456658        0.0344203600
  O         4.0312207757        1.5369518426       -0.1664926175
  H         1.7213594001        0.0660812186       -0.1205711423
      26
 i =      107, E =         2.4193038312
  C         0.1080557179        1.7331698601       -3.2603686455
  C        -2.4491655633        0.6832564920       -3.5124603567
  C        -2.9179468774        1.2183221274       -2.0556713298
  C        -3.8543566102       -0.5916236793       -1.3414344590
  C         1.0087106223       -1.9927544192       -3.1561591477
  H        -3.6061374952        0.8717654193       -1.7571921658
  H         1.6036691848       -1.9175548821       -0.8122820300
  H         0.8815688145        5.4141214405        0.3992664765
  C        -4.8108515079        1.9037633959       -5.6549057202
  C        -2.1109246223       -2.2724635582        0.4107976462
  C        -3.9025638440       -2.3814060480        2.2094837089
  C        -3.2505578712       -0.2114928966        0.8942565199
  H        -4.5334364785       -0.9331107223       -1.0404682535
  H        -5.4189040307       -1.0238439556       -0.7105388179
  H        -5.2299609957       -1.7700538812        0.6427546975
  O         4.0549417041        0.4088451161       -2.0534313246
  O        -0.9587208663       -2.6259281562       -0.1614460116
  C         4.0809281365       -0.6303993188        4.9720290905
  H         4.2873954205       -2.0033544475        7.3122356004
  H         6.0415449164       -1.1811738411        0.7507842445
  C         6.5185540193        0.2137113066       -1.0731015106
  H         7.0210315058        3.1340037280        1.0517506518
  H         6.0797325262        0.2875713797        0.4830173658
  H         6.5049848168        1.1574443436        0.1296500125
  O         4.0188233688        1.5354407372       -0.1933871990
  H         1.9019118656       -0.0204645366       -0.1937488916
      26
 i =      108, E =       -24.2491592669
  C         0.2029171589        1.6964558934       -3.0103686455
  C        -2.3239306866        0.6570750126       -3.3945032671
  C        -2.8482885598        1.1570890143       -1.9317172081
  C        -3.8018649289       -0.6359157820       -1.1930650357
  C         0.8545213574       -1.9573862855       -3.1393901035
  H        -3.5902374097        0.8233358924       -1.7712898191
  H         1.5857171312       -1.8746128344       -0.8654117061
  H         0.9887108851        5.5491542433        0.4641717844
  C        -4.9656941727        1.9371765277       -5.5058124224
  C        -2.1252019988       -2.4873402544        0.4570479852
  C        -3.8498621283       -2.4168747427        2.2751005082
  C        -3.1737081699       -0.2693049474        0.9468831095
  H        -4.5212711524       -0.8384328686       -1.0635804556
  H        -5.4150516513       -0.9960812091       -0.7312418930
  H        -5.2238177927       -1.8128505316        0.6876652121
  O         4.0489720214        0.4281350971       -2.0723565481
  O        -0.9724952052       -2.6217143765       -0.1585686151
  C         4.1088731908       -0.5673560324        4.9522043474
  H         4.3675273931       -2.0271696122        7.3957478544
  H         5.9972767413       -1.2065319001        0.7587741341
  C         6.5988238912        0.1648765445       -1.0213675028
  H         7.0828673998        3.0835688794        1.0186787205
  H         6.0823293192        0.2456114356        0.5057243608
  H         6.5232639995        1.1716427818        0.1166582536
  O         4.0179221878        1.5237038734       -0.1781834081
  H         1.9206719477       -0.0381106132       -0.1489815751
      26
 i =      109, E =       -26.3213924058
  C         0.1381381712        1.6913268524       -2.7603686455
  C        -2.3107167106        0.6646795874       -3.3198775522
  C        -2.8243822116        1.0760459472       -1.8727191961
  C        -3.8611810104       -0.6883804183       -1.1269638254
  C         0.7433777915       -2.0360295846       -3.2335368896
  H        -3.5770414652        0.7887416964       -1.8225535222
  H         1.5918206989       -1.8198073959       -0.9217147293
  H         0.9977255114        5.5396238850        0.5080413029
  C        -5.0379890041        1.9167685722       -5.5044600805
  C        -2.1402300842       -2.6303201864        0.5300227986
  C        -3.9171767987       -2.4243389271        2.3191708158
  C        -3.1810490597       -0.3250901201        0.9244003657
  H        -4.5459016439       -0.7866339827       -0.9544121226
  H        -5.4178040919       -0.9686897106       -0.7069810362
  H        -5.2221506798       -1.8564239167        0.6870825475
  O         4.0339782500        0.4433035735       -2.0918970092
  O        -0.9805086586       -2.6285398176       -0.1512982095
  C         4.0258096048       -0.5054316341        4.9221397774
  H         4.3692010476       -2.0855779803        7.3785657851
  H         5.9663664875       -1.2236442388        0.7335643367
  C         6.5999581036        0.1195526624       -1.0398697982
  H         7.1280587041        3.0774464319        1.0018440582
  H         6.0995861573        0.1856192079        0.4781254433
  H         6.5274608866        1.1563090374        0.1174913794
  O         4.0078240107        1.5177796007       -0.1545939098
  H         1.9421772715       -0.0586594143       -0.0979864243
      26
 i =      110, E =       -37.6315012549
  C         0.0004764820        1.6932757116       -2.5620468248
  C        -2.3852962646        0.6606147155       -3.2860628303
  C        -2.8254600213        0.9183926261       -1.8799271586
  C        -4.0056413283       -0.7437959699       -1.1490756683
  C         0.6508116720       -2.2097838795       -3.4479517184
  H        -3.5647317376        0.8071220930       -1.8264999954
  H         1.6020406121       -1.7828348677       -1.0193205969
  H         0.8824784082        5.3291311035        0.5043341308
  C        -5.0077787274        1.8472406174       -5.6122504095
  C        -2.1040959703       -2.7005794925        0.5815879378
  C        -4.1631426132       -2.3869420016        2.2924314131
  C        -3.2648493081       -0.3790202613        0.7975811183
  H        -4.4660611261       -0.7669612955       -0.7180157798
  H        -5.3969781976       -0.9343417034       -0.6740586135
  H        -5.2718503622       -1.8780867020        0.6195009403
  O         4.0079658240        0.4514090649       -2.1103662935
  O        -0.9804458133       -2.6479106976       -0.1355896904
  C         3.7758096048       -0.4161227704        4.8242297530
  H         4.2808131907       -2.1708990476        7.2303511059
  H         5.9929868183       -1.1820854997        0.7005554681
  C         6.5297824454        0.0829760331       -1.1586785946
  H         7.1545330851        3.1178981256        0.9664813752
  H         6.1056085445        0.1053814542        0.4316646359
  H         6.4969614122        1.1422055671        0.0789273744
  O         4.0086034535        1.5235660087       -0.1222608746
  H         1.8952678762       -0.0685968223       -0.0330484987
      26
 i =      111, E =       -56.4945766379
  C        -0.1046962045        1.6904572625       -2.4912300612
  C        -2.4084682053        0.6775569160       -3.2853079089
  C        -2.8212097145        0.9181917478       -1.9373846672
  C        -4.0724993853       -0.7402231222       -1.2335992598
  C         0.7601781701       -2.0114078098       -3.6202800245
  H        -3.5500440386        0.7778540162       -1.8082731188
  H         1.5643146227       -1.8365564242       -1.0308085628
  H         0.7968381000        5.2163148854        0.4865198947
  C        -4.8642821269        1.8349297261       -5.6196736451
  C        -2.1534039200       -2.5519109546        0.5296989579
  C        -4.2740340182       -2.1369420016        2.3897181738
  C        -3.3144662360       -0.3887034602        0.7250469637
  H        -4.3978047352       -0.6734269993       -0.5986703375
  H        -5.3081427953       -0.9222604803       -0.6639694327
  H        -5.2837371708       -1.8500116179        0.6062695107
  O         3.9918300272        0.4349458365       -2.1050568717
  O        -0.9768511931       -2.6583296327       -0.1205730676
  C         3.6356245034       -0.1997072763        4.9159750736
  H         4.2525873805       -2.1036483013        7.0576160080
  H         5.9830290316       -1.1929114067        0.6437050903
  C         6.4889945598        0.0852313945       -1.2244170128
  H         7.1711086573        3.1550277192        0.9589306887
  H         6.0532099631        0.1268811543        0.4347457932
  H         6.5146534063        1.1285115800        0.1119688525
  O         4.0303703311        1.5506908266       -0.1102709536
  H         1.7928483575       -0.1721163189       -0.0098773437
      26
 i =      112, E =       -41.7577402379
  C        -0.3327983681        1.8392912440       -2.7412300612
  C        -2.4938352219        0.7528810150       -3.4186090909
  C        -2.9140043348        1.0972545874       -2.0140324522
  C        -4.0179465885       -0.7692934167       -1.3126063266
  C         0.8882786360       -1.9416910304       -3.6927293253
  H        -3.5630052470        0.7516363095       -1.7078444348
  H         1.5351869693       -1.9021954471       -0.9639657762
  H         0.7715845519        5.1902562316        0.3756091414
  C        -4.6787935261        1.7569117110       -5.7761112669
  C        -2.1349192488       -2.3651224359        0.3395321064
  C        -4.3666035243       -1.9875557949        2.4755664586
  C        -3.3349696324       -0.3690082788        0.6989666360
  H        -4.2535377263       -0.7316230104       -0.6727630517
  H        -5.2328517208       -1.0021330543       -0.7555518483
  H        -5.2768536990       -1.7704799485        0.5714270548
  O         3.9904701318        0.4179896904       -2.0931587913
  O        -0.9664428172       -2.6680803272       -0.1135541269
  C         3.6019087950       -0.0761516166        5.0625618347
  H         4.2345068474       -1.9828144535        6.8765451950
  H         6.0324513393       -1.2512623266        0.6104443445
  C         6.4586272720        0.0909537459       -1.2524564441
  H         7.1225104715        3.2486405322        0.9196870732
  H         5.9798365617        0.1537237343        0.4076360267
  H         6.4972439159        1.1440437174        0.2071731414
  O         4.0408355182        1.5586971621       -0.1161208105
  H         1.7133681250       -0.1867307937       -0.0488383573
      26
 i =      113, E =       -28.3800922846
  C        -0.3827555117        1.6844232204       -2.8422295100
  C        -2.5438778701        0.7608347281       -3.3856441056
  C        -2.9251169562        1.1678020095       -1.9728415941
  C        -3.8808647923       -0.8484687163       -1.2862401272
  C         0.8044462103       -1.9783859329       -3.4938144927
  H        -3.4956123031        0.6582873309       -1.7402915395
  H         1.4997644025       -1.9425754894       -0.9687080942
  H         0.7826496183        5.3090418922        0.3758532643
  C        -4.7154390658        1.8660073808       -5.5914736023
  C        -2.1686326582       -2.4175400890        0.2971881869
  C        -4.1908528438       -1.8885657590        2.2642268477
  C        -3.2957983900       -0.4404829787        0.7555778460
  H        -4.3080827491       -0.6937782906       -0.8545691296
  H        -5.1860121102       -0.9984996333       -0.7677985109
  H        -5.1740146993       -1.7637666162        0.5931722037
  O         4.0132637164        0.4201172467       -2.0815295649
  O        -0.9591213373       -2.6571557984       -0.1302913853
  C         3.8519087950       -0.1882693644        5.0991564560
  H         4.2699262375       -1.9368409162        6.9788662170
  H         5.9754910153       -1.3333293635        0.6554574430
  C         6.4962871795        0.0174437446       -1.1889967022
  H         7.0439349375        3.1602178302        1.0305619667
  H         5.9871770221        0.2289749950        0.4338518447
  H         6.5312127040        1.1538664310        0.2779707482
  O         4.0338445987        1.5547984827       -0.1459392557
  H         1.8500999191       -0.2397780230       -0.1169203601
      26
 i =      114, E =       -23.8811490010
  C        -0.3771616122        1.7529508978       -2.7963219583
  C        -2.5065770731        0.8317427225       -3.4973420233
  C        -3.0203995901        1.2374674454       -2.0017098615
  C        -3.9194849315       -0.7891517563       -1.2897573791
  C         0.9050387407       -2.0917893732       -3.4681382251
  H        -3.5085127351        0.6509899628       -1.8124762445
  H         1.5310911272       -2.0274361734       -0.9672864242
  H         0.7913426067        5.3936417323        0.5592892394
  C        -4.8814116331        1.8596300200       -5.5279939501
  C        -2.0554835567       -2.4237035071        0.2811818241
  C        -3.9934906384       -1.8552948414        2.3262141039
  C        -3.3619405889       -0.4824392619        0.7854104901
  H        -4.3664746605       -0.7383164743       -0.9825762760
  H        -5.2507873626       -1.0305744963       -0.7092649276
  H        -5.1515379482       -1.7572244643        0.6416153511
  O         4.0328872672        0.4177022788       -2.0913080967
  O        -0.9635284768       -2.6269816065       -0.1444610171
  C         3.9889926060       -0.2416783146        5.2211543923
  H         4.4600468113       -1.8882979205        7.1743608410
  H         5.9624112764       -1.3536834866        0.6803965262
  C         6.4383661064       -0.0109618817       -1.1718537433
  H         7.0792205320        3.1244495367        1.0772519499
  H         6.0235564279        0.2122653180        0.4380472707
  H         6.5916701821        1.1249200582        0.2995981379
  O         4.0170439046        1.5489081732       -0.1636557210
  H         1.8232905621       -0.2518349361       -0.1595823187
      26
 i =      115, E =        -1.9493114569
  C        -0.3518675073        1.9213946041       -2.7481870275
  C        -2.4277192768        0.9384978397       -3.5407974180
  C        -2.9090596639        1.2429418381       -2.0782379713
  C        -3.9974991994       -0.7485481810       -1.3816763661
  C         0.9354046984       -1.9849960758       -3.5284645298
  H        -3.4806178203        0.6887354101       -1.8696964922
  H         1.5923058434       -2.0040393401       -1.0318717592
  H         0.6801446998        5.3046449841        0.6680610140
  C        -4.9338802232        1.7247111223       -5.5858410237
  C        -1.9366772636       -2.4307743054        0.3487870634
  C        -4.0398730378       -1.7557499472        2.4247787137
  C        -3.3738224009       -0.4367266525        0.6094297759
  H        -4.3009902832       -0.6487407373       -0.8594629700
  H        -5.2567216714       -1.0030994347       -0.6158725168
  H        -5.1906822698       -1.8088741260        0.7376944173
  O         4.0187461468        0.4211075405       -2.1100017339
  O        -0.9673722517       -2.6266479412       -0.1406951937
  C         3.8663646116        0.0083216854        5.2014431741
  H         4.5165935485       -1.8189499449        7.1060801776
  H         5.9771918598       -1.3333837848        0.6385573655
  C         6.4520743743        0.0832801936       -1.3717318836
  H         7.0792859575        3.1565150677        1.0172999616
  H         6.0066664903        0.1182823166        0.4454551133
  H         6.5651132917        1.1275029916        0.2563539228
  O         4.0232736661        1.5656838345       -0.1487511319
  H         1.7701749235       -0.2608757529       -0.0763968355
      26
 i =      116, E =       -26.5928447282
  C        -0.3865461321        2.0893037997       -2.5306312813
  C        -2.3245898921        0.9812103576       -3.5363909003
  C        -2.8071508017        1.2656928346       -2.0922719264
  C        -3.9684940639       -0.7078021735       -1.3263732776
  C         1.0136535928       -2.1052325298       -3.4674489969
  H        -3.4839220707        0.6387177845       -1.9304143477
  H         1.5616828410       -2.0973214311       -1.0285660311
  H         0.6600060329        5.3676364633        0.7088410670
  C        -5.0499391909        1.8589559402       -5.5971983506
  C        -1.9324021776       -2.4452646995        0.3874507665
  C        -3.9783977727       -1.6526561492        2.5578312028
  C        -3.3945892278       -0.4479910854        0.5820627078
  H        -4.2841149084       -0.5465647658       -0.9274341029
  H        -5.2454364723       -1.0127102477       -0.5506672447
  H        -5.1920960368       -1.7671209877        0.7904165837
  O         4.0111144106        0.4149600538       -2.1091971083
  O        -0.9785098296       -2.6261024849       -0.1351666118
  C         3.8499949326        0.2402221628        5.2238243887
  H         4.5354230704       -1.7517387749        7.0512792354
  H         6.0098718758       -1.3685195503        0.6522409604
  C         6.4380883471        0.0923454619       -1.4214913911
  H         7.1169732366        3.1158452147        0.9621835593
  H         5.9943628722        0.0250462510        0.4526236378
  H         6.5554950390        1.1313500613        0.2731879143
  O         4.0287589368        1.5791902308       -0.1468592382
  H         1.7562500621       -0.3065794241       -0.0770058338
      26
 i =      117, E =       -45.4361283944
  C        -0.4748118095        2.0564868517       -2.4962537503
  C        -2.3806313897        0.9658410885       -3.4503112871
  C        -2.7337865611        1.2981278816       -2.0408435758
  C        -3.8337971593       -0.7014092363       -1.2522181174
  C         0.8897132808       -2.3552325298       -3.3683077921
  H        -3.4524260255        0.6106828218       -1.9407084993
  H         1.5518683230       -2.0945372247       -1.0544853535
  H         0.8055152423        5.5710667049        0.6240532478
  C        -5.0672548530        1.8068804813       -5.6782123242
  C        -1.9998533556       -2.6030583689        0.4588962154
  C        -3.9065795161       -1.6178031292        2.6064712928
  C        -3.3511230567       -0.4387039412        0.6317098698
  H        -4.3289119217       -0.5183617610       -1.1357587607
  H        -5.2102120396       -0.9770066057       -0.5663981513
  H        -5.1169560901       -1.7774573341        0.7682596445
  O         4.0151355855        0.4250663510       -2.0968795824
  O        -0.9797500474       -2.6404305820       -0.1256543342
  C         3.9030863933        0.2669643920        5.2717321946
  H         4.5115599952       -1.7944557240        7.1665239654
  H         5.9588359767       -1.4064083849        0.7081012773
  C         6.4754553638        0.0945849811       -1.3745508276
  H         7.0829576219        3.0665508003        0.9570092179
  H         6.0232932159        0.0584712237        0.4555757065
  H         6.4836889457        1.1989637147        0.3109995046
  O         4.0337514888        1.5735082767       -0.1618004942
  H         1.8783093070       -0.3884872838       -0.1158294703
      26
 i =      118, E =       -54.1322528116
  C        -0.2889120748        2.2933158176       -2.3613676643
  C        -2.2463894632        1.0204919780       -3.5074024474
  C        -2.6348433693        1.3007277976       -2.0966379345
  C        -3.7798844766       -0.5361339152       -1.3104968240
  C         1.0241985133       -2.5160010886       -3.2869446170
  H        -3.4885896127        0.6763581048       -2.0188662073
  H         1.5349067897       -2.0970267316       -0.9644219315
  H         0.8156859804        5.7072143018        0.7597811209
  C        -5.2427534629        1.6908506807       -5.7316432285
  C        -1.9019134638       -2.6686999593        0.6033469419
  C        -3.6565795161       -1.7000075257        2.8166432331
  C        -3.3267917233       -0.3796901666        0.6335470779
  H        -4.4668664275       -0.5425174558       -1.3117611435
  H        -5.2937162988       -0.9389617489       -0.4686591812
  H        -5.1078165365       -1.7959956619        0.8471388233
  O         4.0289463538        0.4309005365       -2.0970905211
  O        -0.9912901372       -2.6410742469       -0.1178178992
  C         4.0066350928        0.2493880125        5.3575399473
  H         4.6446510365       -1.8374601964        7.2710012310
  H         5.9498933894       -1.3750496339        0.7300760480
  C         6.4994685557        0.1576136128       -1.3965401285
  H         7.1410419029        3.0689139087        0.9269330059
  H         6.0969673084       -0.0020863102        0.4724806434
  H         6.4401841131        1.1905331888        0.2926396193
  O         4.0296327443        1.5572775134       -0.1713400919
  H         1.9593109410       -0.5008711503       -0.0935143172
      26
 i =      119, E =       -42.9319185299
  C        -0.2165518031        2.4557063237       -2.2808699766
  C        -2.2347683317        0.9829098912       -3.4647011106
  C        -2.7331624128        1.2464773623       -2.0319303704
  C        -3.8527496642       -0.5661990570       -1.2192091529
  C         1.0141163106       -2.5268869600       -3.3190878170
  H        -3.5097995768        0.7556212869       -2.0162886067
  H         1.5121217197       -2.0694605514       -0.9662360327
  H         0.7900403504        5.6183138791        0.8048792911
  C        -5.2485547478        1.6925497002       -5.6635114888
  C        -1.8332411070       -2.6539724991        0.6284328211
  C        -3.6638377814       -1.9017890295        2.7759770530
  C        -3.3312486395       -0.3941511000        0.7036119967
  H        -4.5080044979       -0.5626534849       -1.2014022891
  H        -5.3763672752       -0.9373140556       -0.4832664055
  H        -5.1684174576       -1.7900156191        0.8198495756
  O         4.0242064025        0.4268160228       -2.1050121874
  O        -1.0001506078       -2.6339259579       -0.1167050684
  C         4.0674661589        0.0964644621        5.2677414865
  H         4.6213236322       -1.8455078302        7.2897417160
  H         5.9511272757       -1.3074277425        0.7271324381
  C         6.5005969414        0.1582291285       -1.3195407793
  H         7.1358439849        3.0990867157        0.9748041792
  H         6.1199571682        0.0043084467        0.4686802063
  H         6.4756953708        1.1826215374        0.2409708978
  O         4.0151933371        1.5371148154       -0.1538850761
  H         1.9101739800       -0.4315738087       -0.0943256585
      26
 i =      120, E =       -35.7703248303
  C        -0.1978450131        2.4556626772       -2.2899746556
  C        -2.3035839600        0.8810840929       -3.4586965016
  C        -2.8992204392        1.1355087852       -2.0132169716
  C        -3.9911499329       -0.6262517346       -1.2255694843
  C         1.0707335249       -2.6022273455       -3.3328833041
  H        -3.5561204096        0.7997676819       -1.9879394784
  H         1.4592378321       -2.0548128686       -0.9068417823
  H         0.6575874359        5.4606189831        0.7974635668
  C        -5.2506115296        1.8005965633       -5.6321449513
  C        -1.8723700297       -2.5720307240        0.6010935358
  C        -3.8501137545       -2.0283272735        2.5779815192
  C        -3.3617328504       -0.4638708910        0.7870783237
  H        -4.4749720072       -0.6068327161       -0.9514022891
  H        -5.3989556271       -0.9534559994       -0.5333516069
  H        -5.1801279213       -1.7847381901        0.7422252447
  O         4.0253116646        0.4213805159       -2.1132786256
  O        -0.9980584954       -2.6295956292       -0.1230283515
  C         3.9748499904       -0.1153725417        5.1748697808
  H         4.5227855490       -1.8654969819        7.2395611564
  H         5.9469765058       -1.2699872642        0.6734536619
  C         6.4661037459        0.0788310357       -1.2217591858
  H         7.1273302546        3.1544156670        1.0350410273
  H         6.1168389538        0.0407617577        0.4662234084
  H         6.5481645714        1.1399512785        0.2046505838
  O         3.9976577502        1.5213552387       -0.1345626563
  H         1.8476399578       -0.3738258306       -0.0757581433
      26
 i =      121, E =       -39.1996419347
  C        -0.0450659230        2.4388194029       -2.5399746556
  C        -2.3148335436        0.8424155935       -3.5946263958
  C        -2.9219321697        1.1818879122       -2.1218581456
  C        -3.9685427271       -0.6000446336       -1.3523409856
  C         1.1953244394       -2.8139231087       -3.2905346561
  H        -3.5451332225        0.8419308716       -2.0262033704
  H         1.4185178728       -2.1189950194       -0.8837435804
  H         0.6727303620        5.4983416585        0.7245179162
  C        -5.2032318153        1.7393209346       -5.7148679141
  C        -1.8986434474       -2.5415283476        0.5583167217
  C        -3.8514350294       -2.0715874565        2.4315448895
  C        -3.3732312188       -0.4642452804        0.7436786026
  H        -4.5407242097       -0.6729014238       -0.9773356651
  H        -5.4607591504       -1.0220407635       -0.5153995942
  H        -5.1940253606       -1.7820581037        0.7516117955
  O         4.0461878699        0.4178904355       -2.1010472537
  O        -0.9896770929       -2.6209637829       -0.1334102238
  C         4.0795538492       -0.2130044563        5.1869998320
  H         4.5083064980       -1.8100331605        7.3337873705
  H         5.9438141670       -1.2030655681        0.6742148289
  C         6.4563318432        0.0920001581       -1.2841669000
  H         7.0697077069        3.2178552620        1.0857947288
  H         6.1641725286        0.0693577631        0.4535510577
  H         6.5400611816        1.1483685208        0.1584484906
  O         3.9925937524        1.5243725197       -0.1542237067
  H         1.8462488076       -0.3641276626       -0.0825939268
      26
 i =      122, E =       -17.7112400187
  C         0.0210363544        2.2335833930       -2.6704277429
  C        -2.3672368957        0.8528213557       -3.6695045657
  C        -2.9219481031        1.2020291342       -2.2046430299
  C        -3.9887465321       -0.6263497600       -1.4371489187
  C         1.2547272005       -3.0639231087       -3.3360316367
  H        -3.4563346249        0.8427447029       -2.1233821463
  H         1.4312703377       -2.1791576326       -1.0714228616
  H         0.7452064364        5.5195881143        0.6743054165
  C        -5.1044579183        1.6358820539       -5.8332937511
  C        -1.8409142752       -2.6846997856        0.4849294800
  C        -3.9680697009       -1.9611035121        2.2250728960
  C        -3.4244736054       -0.5353132169        0.5991336487
  H        -4.5567851377       -0.6601892732       -0.8866584750
  H        -5.4853058890       -1.0623646926       -0.4741803507
  H        -5.2274800757       -1.8270102389        0.7664505210
  O         4.0424565963        0.4238589630       -2.1028169115
  O        -0.9862562661       -2.6089173225       -0.1492449875
  C         4.1020235097       -0.1375291433        5.1437928209
  H         4.5390204070       -1.7368322226        7.5026239540
  H         5.8916157802       -1.1252352703        0.6612925667
  C         6.4408873647        0.0995354474       -1.4513811834
  H         7.0077271075        3.2732370597        1.1600197342
  H         6.2213210099        0.0500005876        0.4416845709
  H         6.5345509166        1.1727356744        0.0937175449
  O         3.9918924513        1.5412992162       -0.1582165093
  H         1.8096965518       -0.3766308126       -0.0801075598
      26
 i =      123, E =       -40.8676747162
  C        -0.1265517715        2.2133600464       -2.5866122335
  C        -2.3837066864        0.9686021291       -3.6752389101
  C        -2.8887306138        1.2328250929       -2.2131220863
  C        -4.0017936701       -0.6254266544       -1.4307159869
  C         1.1741185354       -2.9149329970       -3.4425369153
  H        -3.4565641563        0.8425604340       -2.0967912610
  H         1.4698197875       -2.1589685975       -1.0773016587
  H         0.7522952017        5.5282010893        0.6917962499
  C        -5.0170035362        1.6415273540       -5.8100442311
  C        -1.8078604926       -2.6565245161        0.4880419866
  C        -3.8815813048       -1.8970208298        2.3387368347
  C        -3.4314973974       -0.5337865530        0.5755059946
  H        -4.5719586573       -0.6615093437       -0.9769007392
  H        -5.4138189298       -1.0370222081       -0.4520928013
  H        -5.2283432023       -1.7990595704        0.7536142032
  O         4.0382862111        0.4275079638       -2.0942013847
  O        -0.9868390735       -2.6294597821       -0.1379025821
  C         4.1478863289       -0.0481770448        5.1826587956
  H         4.6136727134       -1.7643861238        7.4468977261
  H         5.9137680186       -1.1520584000        0.6885460329
  C         6.4348612056        0.0997806069       -1.4647040911
  H         7.0420117171        3.2090114877        1.1633377937
  H         6.2171129972        0.0589085445        0.4352549294
  H         6.5128157201        1.1736310491        0.1392721837
  O         4.0052784659        1.5469069597       -0.1548616105
  H         1.8093914018       -0.4098633453       -0.0903629372
      26
 i =      124, E =       -40.1012836833
  C        -0.1793060299        2.2569699872       -2.6042325998
  C        -2.3734047995        1.0722573989       -3.6681414747
  C        -2.8762314150        1.2587472443       -2.2121773868
  C        -4.0481069974       -0.5636449578       -1.4382519878
  C         1.1255775845       -2.6649329970       -3.5558580098
  H        -3.4846761980        0.8646567365       -2.0525802399
  H         1.5453478749       -2.0628730344       -1.0114872314
  H         0.7108369592        5.4568055126        0.7121890177
  C        -4.8880349001        1.6775980155       -5.7299678100
  C        -1.8053993980       -2.5138963485        0.4788238749
  C        -3.7514876273       -1.9311301250        2.4280753198
  C        -3.4348225191       -0.4646459290        0.5982617834
  H        -4.5855817141       -0.6838048600       -1.0589399630
  H        -5.3917624003       -1.0120629202       -0.4645785609
  H        -5.2734228398       -1.7618950650        0.7486102814
  O         4.0325192426        0.4198444964       -2.0758520590
  O        -0.9868982137       -2.6480915440       -0.1246237161
  C         4.1771986929       -0.1180225918        5.1582226218
  H         4.6771806578       -1.8184594718        7.3606160905
  H         5.9407196995       -1.1658495420        0.6873875695
  C         6.4279432757        0.1541072951       -1.4203750752
  H         7.0925263235        3.1575002079        1.1895691670
  H         6.2058439633        0.0938612284        0.4322185615
  H         6.5149947357        1.1641720919        0.1841571955
  O         4.0275886083        1.5490876406       -0.1531870637
  H         1.7915442121       -0.4117797076       -0.1153197307
      26
 i =      125, E =        -6.6363946752
  C        -0.0803335500        2.2990378408       -2.6998281582
  C        -2.3798206104        1.1101634956       -3.7404203547
  C        -2.9614033544        1.2147277388       -2.2634899793
  C        -4.2030453136       -0.5141106697       -1.4984341514
  C         1.1835830099       -2.5298241832       -3.6394860239
  H        -3.5568410157        1.0008487889       -2.0236076466
  H         1.5887045721       -1.9491669191       -0.9087672626
  H         0.5997035962        5.3039180750        0.7403614832
  C        -4.7426786033        1.7056359894       -5.6919037523
  C        -1.7942659808       -2.3484282921        0.4681358388
  C        -3.7231856198       -2.1394505259        2.2754423492
  C        -3.4517355983       -0.4108336562        0.6102096722
  H        -4.6889883190       -0.7902347131       -0.9464115268
  H        -5.4703211258       -0.9974153471       -0.4644469853
  H        -5.3515023197       -1.7691711380        0.7036906430
  O         4.0375167189        0.4148107127       -2.0718561441
  O        -0.9832803932       -2.6533067949       -0.1287201552
  C         4.2102595348       -0.3680225918        5.0017797855
  H         4.6587903737       -1.8883887728        7.3504643556
  H         5.9753365977       -1.0754386338        0.6832253788
  C         6.4107237428        0.2031019439       -1.3961615251
  H         7.1204197019        3.2192257452        1.2612617055
  H         6.2797357857        0.1506624455        0.4165081690
  H         6.5431184345        1.1451311795        0.1326253959
  O         4.0276364869        1.5306318728       -0.1503335875
  H         1.7496239801       -0.3636013244       -0.1012341979
      26
 i =      126, E =       -47.7144399566
  C        -0.0004498330        2.1954796917       -2.6296958611
  C        -2.3347643538        1.0277397624       -3.7332148972
  C        -2.8869140420        1.1750781364       -2.3002329450
  C        -4.1299042136       -0.4745967501       -1.4875488532
  C         1.1567869566       -2.7184142488       -3.6870793864
  H        -3.5436840785        0.9965819146       -2.0291378681
  H         1.5558318561       -1.9485280644       -0.9842442707
  H         0.7272923879        5.3500393154        0.6255497080
  C        -4.7227592592        1.6909854651       -5.7744767441
  C        -1.8376576233       -2.4089465204        0.4659612188
  C        -3.8051719549       -2.0565502573        2.3004463920
  C        -3.4592984479       -0.3827793059        0.5335333375
  H        -4.7052819001       -0.7664441093       -0.9251600832
  H        -5.4850710408       -0.9898362050       -0.4700711442
  H        -5.3830108797       -1.7739521539        0.6705481272
  O         4.0237049681        0.4126852252       -2.0696317541
  O        -0.9753483249       -2.6423442986       -0.1359142297
  C         4.1778262359       -0.2666630826        5.0312309065
  H         4.5714994280       -1.9332379277        7.3665935135
  H         5.9716162188       -1.0387457870        0.6909742916
  C         6.4011731793        0.2293144884       -1.4703187703
  H         7.1177602324        3.2164291798        1.2246413130
  H         6.2921835455        0.1184558127        0.3805747704
  H         6.5031302757        1.2040720555        0.0838267170
  O         4.0366875868        1.5279516382       -0.1519730907
  H         1.7556427532       -0.3776836794       -0.1130574560
      26
 i =      127, E =       -49.9978282234
  C        -0.0737557247        2.1792496568       -2.6170165508
  C        -2.3085738576        1.0566548906       -3.7505454236
  C        -2.8448516256        1.2707517350       -2.3158818626
  C        -3.9905742064       -0.4802458349       -1.5129994455
  C         1.1049703020       -2.6584483563       -3.6278327097
  H        -3.4716175178        0.9147114814       -2.0598468118
  H         1.5553982531       -2.0248194453       -1.0624195129
  H         0.7479011402        5.4376441977        0.6465735325
  C        -4.7804574566        1.7431753359       -5.7331526917
  C        -1.8161510125       -2.4522655082        0.3983690096
  C        -3.7399421810       -1.8065502573        2.3202876510
  C        -3.4478202878       -0.4120394067        0.4656407148
  H        -4.6300292658       -0.6778902225       -1.0301070495
  H        -5.4376569926       -0.9813711553       -0.4624172822
  H        -5.3126457906       -1.7732854241        0.6934745472
  O         4.0211464966        0.4116797883       -2.0765982318
  O        -0.9710170530       -2.6292274388       -0.1458029389
  C         4.2738828571       -0.0812684829        5.1455185368
  H         4.5997512929       -1.8249636355        7.3926706102
  H         5.9434348262       -1.1196862327        0.7042107901
  C         6.4231201571        0.2209054764       -1.5407477124
  H         7.0693690386        3.1757949916        1.2170154413
  H         6.2342218862        0.1185184454        0.3814762132
  H         6.5031686182        1.2469678279        0.1334625128
  O         4.0428452879        1.5387580437       -0.1635999166
  H         1.7726129116       -0.4490873070       -0.1523455081
      26
 i =      128, E =       -36.7772026416
  C        -0.0056958325        2.4059371330       -2.4504279541
  C        -2.2043968849        0.9747676883       -3.7251102857
  C        -2.8680791449        1.2457097638       -2.2664664865
  C        -3.8893414096       -0.4249290183       -1.4770203575
  C         1.1424166173       -2.6153039239       -3.5377525668
  H        -3.4740466900        0.9064326975       -2.0811580679
  H         1.4762075682       -2.1284574976       -1.0094834319
  H         0.7150922425        5.4869997742        0.7290904864
  C        -4.9807734910        1.8959016200       -5.6329213959
  C        -1.7464777197       -2.4429357461        0.4493633487
  C        -3.5837861390       -1.8694597569        2.4761407176
  C        -3.4080829187       -0.4528115327        0.5750668683
  H        -4.6132437642       -0.6626206553       -1.1182911629
  H        -5.4758157376       -0.9665625874       -0.4419292154
  H        -5.2520156521       -1.7170275495        0.6806498708
  O         4.0282380912        0.4073225921       -2.0816359034
  O        -0.9840017817       -2.6221465973       -0.1356587363
  C         4.4328187491       -0.1348922119        5.2211616855
  H         4.6308901328       -1.7706680851        7.4018508752
  H         5.9538041821       -1.1530551043        0.7148209779
  C         6.4552655831        0.1703654027       -1.4231401549
  H         7.0720218973        3.1218887002        1.2017782684
  H         6.1443412294        0.1174556875        0.3908107595
  H         6.5351229173        1.2139340436        0.1326240279
  O         4.0303648345        1.5258689474       -0.1554971739
  H         1.7715583707       -0.4686411666       -0.1803109688
      26
 i =      129, E =       -19.4151197842
  C        -0.0112908036        2.4150078130       -2.5225930964
  C        -2.2744322310        0.9382167124       -3.7966280154
  C        -2.9706798885        1.2281130885       -2.3078467056
  C        -3.9610807750       -0.4858083344       -1.5068759942
  C         1.2731218853       -2.6472226252       -3.6107958436
  H        -3.5083740301        0.9645870145       -2.0492383789
  H         1.3795147002       -2.1602558622       -0.9421096891
  H         0.6570490873        5.4244909686        0.6928801592
  C        -4.8695248368        1.8635777712       -5.6294453740
  C        -1.7533277206       -2.3245656055        0.4123951127
  C        -3.6167598200       -1.9344650153        2.3860974540
  C        -3.4357804660       -0.4930107138        0.6087194023
  H        -4.6468336830       -0.7249230029       -1.0731186449
  H        -5.4633266212       -1.0082094882       -0.4642988052
  H        -5.2817224467       -1.6828254192        0.6406042862
  O         4.0392649848        0.4040328710       -2.0696692189
  O        -0.9825250747       -2.6313535634       -0.1308384637
  C         4.4264922058       -0.2640428359        5.2091279163
  H         4.5950455726       -1.7868727758        7.3258710270
  H         5.9708700639       -1.0874521257        0.7016079956
  C         6.4208334561        0.1188688784       -1.3879354213
  H         7.0841648139        3.1919657179        1.2546626792
  H         6.1635705413        0.1480386955        0.3807173442
  H         6.5430740726        1.1874993329        0.1288688922
  O         4.0241220923        1.5194618898       -0.1527056169
  H         1.7425269456       -0.4583298665       -0.1741015463
      26
 i =      130, E =        -1.3443223055
  C         0.0024395730        2.2538103152       -2.5976108966
  C        -2.3520577144        0.9573818380       -3.8064808785
  C        -2.9386216348        1.1709277400       -2.3452139960
  C        -4.1430275539       -0.5195725804       -1.5066734619
  C         1.2877747086       -2.7191356945       -3.7267059136
  H        -3.5543605664        1.0409995008       -2.0454859345
  H         1.4096664325       -2.0291565873       -0.9330909158
  H         0.6549898986        5.3805380008        0.6541339986
  C        -4.7530001334        1.6722206189       -5.6957752592
  C        -1.8142581226       -2.3283825921        0.4791290118
  C        -3.7020833798       -2.0124817426        2.2532444175
  C        -3.4658710433       -0.4456594297        0.5546435819
  H        -4.7065191908       -0.7517737778       -0.9910590512
  H        -5.4562291355       -1.0216137327       -0.4529797238
  H        -5.3520459130       -1.7389670218        0.6706018441
  O         4.0424542039        0.4113849640       -2.0579736621
  O        -0.9759904837       -2.6464287062       -0.1304710968
  C         4.1808310267       -0.3070203594        5.0419403683
  H         4.5518751013       -1.8988647720        7.3168920898
  H         5.9698795252       -0.9977934055        0.6972928211
  C         6.3870013803        0.1505049125       -1.4564715202
  H         7.1348117449        3.2493239404        1.2641110448
  H         6.2574924542        0.1355189356        0.3795352297
  H         6.5009047688        1.2052906797        0.0944480611
  O         4.0304397005        1.5260194943       -0.1506989975
  H         1.7641586883       -0.4015246521       -0.1104702304
      26
 i =      131, E =       -23.0039075563
  C        -0.1025181004        2.1698688091       -2.5250591024
  C        -2.3564907764        1.0361916375       -3.7503521808
  C        -2.8580336753        1.2139945545       -2.3001759963
  C        -4.0830608370       -0.5596349235       -1.4969037070
  C         1.1104962266       -2.7237042210       -3.6041860342
  H        -3.4759395745        0.9191935946       -2.0933157443
  H         1.4966452440       -2.0344026948       -1.0811309917
  H         0.7048055525        5.4378382900        0.6990447953
  C        -4.9079054786        1.6320896480       -5.7401684037
  C        -1.8225851592       -2.5231353672        0.4523679803
  C        -3.8060442661       -1.8328134098        2.2655759794
  C        -3.4514934360       -0.4926982154        0.4756900571
  H        -4.6150345833       -0.6675322547       -0.9826087407
  H        -5.4246751969       -0.9917999904       -0.4114459155
  H        -5.3039113961       -1.8140041072        0.7296154789
  O         4.0302302916        0.4261143981       -2.0890591228
  O        -0.9743429024       -2.6340673764       -0.1413059665
  C         4.1242778224       -0.0923958811        5.1171392290
  H         4.6082251215       -1.8499891538        7.3899361171
  H         5.9276306325       -1.0847349124        0.6929553189
  C         6.4234146144        0.1474448646       -1.5487250285
  H         7.1104541137        3.2214465266        1.2180759776
  H         6.2548959697        0.0625269495        0.3856467114
  H         6.4946671075        1.2234322919        0.1444581579
  O         4.0321365843        1.5405376284       -0.1462878512
  H         1.8104899185       -0.4490544458       -0.0866037748
      26
 i =      132, E =       -17.4771859352
  C        -0.1278946007        2.1328449739       -2.4729828057
  C        -2.2739899122        1.0190981921       -3.6975482873
  C        -2.7600959226        1.2071835849       -2.2688387106
  C        -3.9665171754       -0.5473870815       -1.4803817743
  C         1.0618132931       -2.4737042210       -3.6277829384
  H        -3.4322354432        0.8614707218       -2.0941014184
  H         1.5683532903       -2.0840945771       -1.1218039744
  H         0.7214061002        5.4227281063        0.7013840881
  C        -4.8943415371        1.6601551058       -5.6906911289
  C        -1.8032566468       -2.5804334452        0.4493851889
  C        -3.7749446156       -1.7654174038        2.3537581696
  C        -3.4256428532       -0.4938574408        0.4255008737
  H        -4.5608867430       -0.6223457610       -1.0085882532
  H        -5.4091584218       -0.9663189150       -0.4202118292
  H        -5.2680168580       -1.8084748714        0.7013470211
  O         4.0209767623        0.4250039110       -2.0929884257
  O        -0.9745136936       -2.6334064117       -0.1379811658
  C         4.1486325235       -0.0136175274        5.1125371922
  H         4.6080008745       -1.8248894251        7.3855412614
  H         5.9387610463       -1.1284401246        0.7105900690
  C         6.4504624755        0.1423409186       -1.5829973749
  H         7.0919860440        3.1622441676        1.1907566422
  H         6.1982997532        0.0738969353        0.3865694591
  H         6.4970453031        1.2319184857        0.1476694066
  O         4.0401749121        1.5505990581       -0.1434346739
  H         1.7963661360       -0.4453486658       -0.1091338994
      26
 i =      133, E =       -25.0393233846
  C        -0.1606622873        2.0401924116       -2.5066532020
  C        -2.2538573306        1.0237113853       -3.7074641481
  C        -2.7437778500        1.2053279916       -2.2733729250
  C        -3.9552117886       -0.5682335538       -1.4839739007
  C         1.0444092428       -2.2237042210       -3.7183408625
  H        -3.4346483227        0.8584820294       -2.0633579792
  H         1.5993082481       -2.0794412102       -1.1286029954
  H         0.7250220436        5.3791422385        0.6829965016
  C        -4.8002074548        1.6467653031       -5.6572623308
  C        -1.7866915505       -2.5508762702        0.4106253121
  C        -3.7761070696       -1.7890480286        2.3659119036
  C        -3.4216205883       -0.4934390273        0.3862824153
  H        -4.5487964770       -0.6397797352       -0.9760792845
  H        -5.3925460009       -0.9704011874       -0.4359467645
  H        -5.2787341653       -1.8035962932        0.6754124427
  O         4.0151571776        0.4220948080       -2.0902270577
  O        -0.9729147001       -2.6341585756       -0.1385173734
  C         4.1680083217       -0.0195405340        5.0706099390
  H         4.6046524144       -1.8299579339        7.3427849119
  H         5.9624581344       -1.1233112472        0.7162051746
  C         6.4525584037        0.1335710844       -1.6069917808
  H         7.0911933940        3.1557978115        1.1888166994
  H         6.1792065889        0.0907696477        0.3802924564
  H         6.4998873660        1.2215751772        0.1416339737
  O         4.0450337777        1.5530693061       -0.1389652565
  H         1.7692925656       -0.4057687344       -0.1219311629
      26
 i =      134, E =       -42.0203924563
  C        -0.2033102536        1.9524316497       -2.5359983832
  C        -2.2061642641        1.0124495001       -3.7468154830
  C        -2.7204510029        1.2256619621       -2.2824824566
  C        -3.8904401759       -0.5825996249       -1.4684165244
  C         1.0115837568       -1.9737042210       -3.7806422429
  H        -3.4414966943        0.8500567997       -2.0334734656
  H         1.6082119673       -2.0791146598       -1.1308228422
  H         0.7285787070        5.3962123574        0.6803779996
  C        -4.7737830258        1.6292748385       -5.6143036327
  C        -1.7628208029       -2.5377057883        0.3643506478
  C        -3.7471043932       -1.8147679913        2.3862064405
  C        -3.3938874713       -0.4908642853        0.3444755102
  H        -4.5143066992       -0.6391358278       -0.9647427529
  H        -5.3724454211       -0.9765579301       -0.4598069864
  H        -5.2594342942       -1.8037934707        0.6519319647
  O         4.0084876171        0.4194889986       -2.0911075332
  O        -0.9740978827       -2.6280679517       -0.1418597040
  C         4.1998424522       -0.0164429985        5.0221062632
  H         4.5881319250       -1.8276359610        7.3002834603
  H         5.9891939763       -1.1338064530        0.7276112954
  C         6.4751954412        0.1203612916       -1.6341506624
  H         7.0853590139        3.1558366811        1.1702852885
  H         6.1399089063        0.0925987047        0.3722744435
  H         6.4941218034        1.2226043033        0.1375066292
  O         4.0490511566        1.5493960708       -0.1397483634
  H         1.7659661825       -0.3753583354       -0.1591696678
      26
 i =      135, E =       -41.8934590465
  C        -0.1738894208        2.0046692543       -2.6445234802
  C        -2.2473897483        0.9780303497       -3.7654527009
  C        -2.7279646479        1.2428130275       -2.3004965597
  C        -3.8953351802       -0.6268307149       -1.4663296664
  C         1.1083889098       -2.1118550673       -3.6171130367
  H        -3.4710714878        0.8598301862       -2.0278634709
  H         1.5177504379       -2.0928338197       -1.0650720625
  H         0.6905977573        5.4517600986        0.6741319771
  C        -4.8306458011        1.5607970441       -5.6494851055
  C        -1.7799218003       -2.5476023990        0.4003325503
  C        -3.7749831617       -1.8659029428        2.3263389664
  C        -3.3767053728       -0.4926571842        0.3686048196
  H        -4.5204899924       -0.6374850397       -0.9758693936
  H        -5.3487254202       -1.0049309444       -0.4692207571
  H        -5.2243362556       -1.8117216114        0.7003892803
  O         4.0248344848        0.4222613301       -2.0874417088
  O        -0.9724288372       -2.6284362995       -0.1425767039
  C         4.1373476196       -0.0853819943        5.0275965143
  H         4.5605066216       -1.8186338703        7.3024548255
  H         5.9754163366       -1.1393043048        0.7021657203
  C         6.4837284214        0.1049122344       -1.6280082366
  H         7.0571476777        3.1868668766        1.1655148123
  H         6.1511925365        0.0791906943        0.4030187273
  H         6.4787788043        1.2138494586        0.1350893797
  O         4.0373878437        1.5417897087       -0.1473962737
  H         1.8253159097       -0.3824979465       -0.1325230925
      26
 i =      136, E =       -45.1353787664
  C        -0.0182135975        2.2437512960       -2.7712197719
  C        -2.2569967839        0.9104168978       -3.8340500554
  C        -2.7068014331        1.2549848632       -2.3533893155
  C        -3.9520241027       -0.6783198245       -1.4908478324
  C         1.2776940783       -2.2543902767       -3.4116184488
  H        -3.5429326637        0.9440639743       -2.0414454459
  H         1.3686651143       -2.0936118377       -0.9008653299
  H         0.6240774267        5.5135725106        0.6911856533
  C        -4.9649180845        1.3107970441       -5.6778791744
  C        -1.8280618143       -2.5660613731        0.5422647386
  C        -3.7846488174       -2.0371928652        2.2873341102
  C        -3.3338723915       -0.4538587078        0.3887502406
  H        -4.5466821284       -0.6415163778       -0.9826565601
  H        -5.3225296480       -1.0697978608       -0.4613671666
  H        -5.1980703109       -1.8486381812        0.7978320374
  O         4.0585560517        0.4294886674       -2.0768038383
  O        -0.9711409535       -2.6417415518       -0.1296196297
  C         3.9636210934       -0.2417415031        5.0199952912
  H         4.5478391304       -1.8151814179        7.3211291694
  H         5.9404000966       -1.0899492577        0.6397906185
  C         6.5033209792        0.0986946382       -1.6431916806
  H         7.0521405656        3.2451268267        1.1867376150
  H         6.1976946142        0.0284516444        0.4733754825
  H         6.4393428236        1.2114491586        0.0950139480
  O         4.0216377004        1.5325039774       -0.1521195415
  H         1.9149434656       -0.3921314176       -0.0719456983
      26
 i =      137, E =       -49.1219820046
  C        -0.0410388156        2.2715934559       -2.6286264233
  C        -2.2661548758        0.9682299630       -3.7858234690
  C        -2.7337430442        1.2547620902       -2.3341679556
  C        -3.9723136630       -0.6083817057       -1.4858356404
  C         1.1922594611       -2.2889581241       -3.5430554012
  H        -3.5210732249        0.9303540934       -2.0521271169
  H         1.4225935393       -2.0762364446       -0.9883920169
  H         0.6865790368        5.4633881277        0.7046747468
  C        -4.8818722560        1.3945513964       -5.6832130714
  C        -1.8200628135       -2.5423321580        0.5024465929
  C        -3.7424156610       -1.9661271141        2.3729740815
  C        -3.3654473366       -0.4357744014        0.3958150559
  H        -4.5482787594       -0.6382757900       -0.9996337684
  H        -5.3469368224       -1.0241906637       -0.4607876731
  H        -5.2449885737       -1.8295399882        0.7419211888
  O         4.0409074818        0.4244273783       -2.0767274066
  O        -0.9725205488       -2.6421821987       -0.1277896492
  C         4.0474943781       -0.1947289008        5.0734152167
  H         4.5724297428       -1.8320156810        7.3281684543
  H         5.9279067353       -1.0946864303        0.6525735767
  C         6.4845359217        0.1431494134       -1.6210789026
  H         7.0838724470        3.2133780507        1.2141184024
  H         6.2118898221        0.0486099013        0.4373757204
  H         6.4512954463        1.2351747800        0.1191533934
  O         4.0374877002        1.5380033731       -0.1471630020
  H         1.8640448303       -0.4332585424       -0.1145494192
      26
 i =      138, E =       -21.5011059261
  C        -0.0111958431        2.3814156425       -2.6377893465
  C        -2.2525234789        0.9847807107       -3.8003740600
  C        -2.7366286998        1.2770428536       -2.3679035627
  C        -3.9986798583       -0.5521254969       -1.4930923011
  C         1.2150631802       -2.4027579645       -3.5272992969
  H        -3.5257933254        0.9753369187       -2.0499156698
  H         1.4372181578       -2.0845549553       -0.9770574819
  H         0.7247479641        5.4519247727        0.6727036752
  C        -4.8671562897        1.4740969907       -5.7260583765
  C        -1.8401759617       -2.4943494719        0.5131228420
  C        -3.7484065694       -1.9650063383        2.4136341886
  C        -3.3760145315       -0.3959273643        0.4022995664
  H        -4.5555808941       -0.6496630327       -1.0264014671
  H        -5.3530570232       -1.0169357755       -0.4514685511
  H        -5.2699063466       -1.7985147200        0.7480679215
  O         4.0380381379        0.4148031841       -2.0714450364
  O        -0.9719269087       -2.6395210607       -0.1305441556
  C         4.0826512321       -0.1226403746        5.0910937393
  H         4.5841604337       -1.7938654552        7.3598622089
  H         5.9297758722       -1.0813547244        0.6477976531
  C         6.4780934857        0.1982705621       -1.6220957067
  H         7.0613778620        3.1763821271        1.2176998845
  H         6.2007267863        0.0480036721        0.4532643879
  H         6.4552598449        1.2687329320        0.0931907343
  O         4.0386740207        1.5426710096       -0.1432181303
  H         1.8172987104       -0.4101730923       -0.1305736440
      26
 i =      139, E =       -49.0737134987
  C         0.0098781677        2.4969037750       -2.6297938986
  C        -2.2159939602        1.0088491826       -3.7784187719
  C        -2.7333810071        1.3168860772       -2.3790249813
  C        -3.9762224581       -0.4802904387       -1.4842506727
  C         1.2226917706       -2.3137651417       -3.4222087145
  H        -3.5399028747        0.9972809029       -2.0076781648
  H         1.5008263103       -2.0860113530       -0.9503012860
  H         0.7507957155        5.4035807981        0.6556430056
  C        -4.8377674283        1.7240969907       -5.7435054711
  C        -1.8699872910       -2.3950361968        0.4690662390
  C        -3.7394682941       -1.9191122870        2.4515757822
  C        -3.3737519601       -0.3416566437        0.4198550108
  H        -4.5425329941       -0.6729173026       -1.0723153205
  H        -5.3523906734       -0.9769071624       -0.4678157532
  H        -5.2762267564       -1.7555074688        0.7334645606
  O         4.0294137126        0.4015573107       -2.0744789325
  O        -0.9688246533       -2.6315340670       -0.1447537308
  C         4.1382917052       -0.0178223079        5.1081374559
  H         4.5647301690       -1.7353558039        7.3645448257
  H         5.9574998160       -1.1150749895        0.6653493330
  C         6.4833904217        0.2635848659       -1.6038193861
  H         7.0347220023        3.1243453164        1.1760162898
  H         6.1473539720        0.0647664574        0.4655439272
  H         6.4790413015        1.3102614033        0.0869040645
  O         4.0413652033        1.5446007200       -0.1388176718
  H         1.7563469755       -0.3667270187       -0.1584763324
      26
 i =      140, E =       -39.3883922586
  C         0.0042428239        2.5411219652       -2.5393982635
  C        -2.2336885454        1.0042599906       -3.7688208550
  C        -2.7696770236        1.2778654441       -2.3696714058
  C        -4.0151095390       -0.4661708089       -1.4814174870
  C         1.2128079141       -2.4514705944       -3.4208310693
  H        -3.5356086539        0.9939396924       -2.0342200953
  H         1.5188068351       -2.0753160145       -0.9436722604
  H         0.7061228814        5.3747175906        0.6806399432
  C        -4.8843371533        1.8198562443       -5.7226471994
  C        -1.9221257863       -2.3795779951        0.4611837224
  C        -3.7469308027       -1.8746736550        2.3602515559
  C        -3.4039088100       -0.3683544428        0.4473965243
  H        -4.5893514431       -0.6763513525       -1.0716994789
  H        -5.3806127646       -0.9595438712       -0.4490085568
  H        -5.2775630215       -1.7541084453        0.7091225033
  O         4.0300629666        0.4036493881       -2.0805518760
  O        -0.9699368830       -2.6321210765       -0.1490317300
  C         4.1156194366       -0.0432359964        5.0924845970
  H         4.5404202493       -1.7630159583        7.3768398615
  H         5.9529547030       -1.1024892036        0.6855439607
  C         6.4561875025        0.2405825455       -1.5762442317
  H         7.0705096862        3.1531342601        1.1878947831
  H         6.1752061904        0.0817197151        0.4414267253
  H         6.5008630885        1.2963287380        0.1089152269
  O         4.0364240136        1.5398222075       -0.1402757512
  H         1.7609223054       -0.4006563949       -0.1466769270
      26
 i =      141, E =       -25.1772602923
  C        -0.0493170034        2.4276310364       -2.4828423077
  C        -2.2723731451        0.9280099377       -3.7655907962
  C        -2.7942820370        1.1611892778       -2.3278418319
  C        -4.0210161390       -0.6137067880       -1.4937858019
  C         1.2427966529       -2.3349486703       -3.5582072721
  H        -3.4817115942        0.9177468315       -2.0828302210
  H         1.4807103131       -2.1325012905       -1.0091626118
  H         0.6262466320        5.3173879672        0.7058126803
  C        -4.8590982389        1.6408870441       -5.6255688546
  C        -1.8698913966       -2.4791381368        0.4349752642
  C        -3.7999047254       -1.8650122209        2.2591879909
  C        -3.4473964227       -0.5454710192        0.4089278894
  H        -4.6246749920       -0.6832026209       -1.0121258675
  H        -5.3780770358       -1.0050496621       -0.4071309806
  H        -5.2644459585       -1.7627008146        0.6773241391
  O         4.0385604188        0.4221934141       -2.0858136996
  O        -0.9722459927       -2.6448759633       -0.1381930018
  C         4.0683193525       -0.1615611248        5.0587238789
  H         4.5646401132       -1.8285580526        7.3150774162
  H         5.9606836624       -1.0616707129        0.6981535109
  C         6.4119685054        0.0510002473       -1.5978096149
  H         7.1162806586        3.2250809716        1.2170553223
  H         6.1890485812        0.0880930026        0.3954466951
  H         6.5157070323        1.1819768629        0.1337224734
  O         4.0212470642        1.5374465747       -0.1360684207
  H         1.7902641790       -0.4295665356       -0.0918438441
      26
 i =      142, E =       -20.5720389658
  C        -0.0637382595        2.3113699600       -2.5155443828
  C        -2.2605617998        0.9655368733       -3.7442681170
  C        -2.7429612312        1.1820695694       -2.3218153889
  C        -3.9917327839       -0.5850324855       -1.4871772875
  C         1.2549048521       -2.3050541482       -3.5185164212
  H        -3.4802564414        0.8938143970       -2.0979738283
  H         1.5302466732       -2.0904488368       -1.0170022620
  H         0.6966492280        5.3909956473        0.6784597180
  C        -4.8531483542        1.6033315365       -5.6902607505
  C        -1.8569250650       -2.5339236146        0.4423246762
  C        -3.7917891012       -1.8577926720        2.2901617582
  C        -3.4202606477       -0.5175163775        0.4104636898
  H        -4.6321815384       -0.6946351115       -1.0311413678
  H        -5.3786943856       -0.9917546214       -0.4112818936
  H        -5.2556204261       -1.7945074668        0.7024139809
  O         4.0341360826        0.4229115582       -2.0831788275
  O        -0.9748618585       -2.6403483640       -0.1409235153
  C         4.0697209012       -0.1304865847        5.0562749359
  H         4.6074170066       -1.8504286137        7.3655275865
  H         5.9465939959       -1.0768119506        0.6967560956
  C         6.4434465461        0.0879180521       -1.5982324387
  H         7.1148021074        3.2128441688        1.2091562335
  H         6.2162947133        0.0778287085        0.4191812998
  H         6.5026257352        1.1855930978        0.1438358466
  O         4.0238596336        1.5376652163       -0.1371458050
  H         1.8303667113       -0.4369262210       -0.1010282987
      26
 i =      143, E =       -27.6153978386
  C        -0.1656227043        2.2963354826       -2.6534551981
  C        -2.2370744254        1.0791278643       -3.7809523563
  C        -2.6788104288        1.2950245232       -2.3653835458
  C        -3.9542161416       -0.5130431198       -1.4677952556
  C         1.2807765477       -2.3822381520       -3.5034217023
  H        -3.4869574547        0.9205252766       -2.0637058137
  H         1.6090203475       -2.0240087087       -1.0276619451
  H         0.7413736752        5.4415476577        0.6462670050
  C        -4.8081974148        1.5937576216       -5.8428578711
  C        -1.8011253290       -2.5122424126        0.4615227494
  C        -3.7759747326       -1.8108504869        2.3553496982
  C        -3.3647248750       -0.3883067634        0.3703927806
  H        -4.5519713320       -0.6632186728       -1.0095513821
  H        -5.3658413321       -0.9613571673       -0.4553741698
  H        -5.2321557415       -1.8222567395        0.7027902715
  O         4.0245032196        0.4153780205       -2.0846096342
  O        -0.9734924365       -2.6330461714       -0.1398430227
  C         4.0099326157       -0.0182049863        5.0332734956
  H         4.5823846453       -1.8035286751        7.3750111382
  H         5.9488656946       -1.1103899432        0.6819398758
  C         6.5060198726        0.2311149826       -1.6523321034
  H         7.0394502093        3.1845328901        1.1887364405
  H         6.2178365905        0.0765952056        0.4425825458
  H         6.4807353120        1.2517269514        0.1389941010
  O         4.0354875350        1.5393717737       -0.1478557900
  H         1.8458844263       -0.4077804702       -0.1454661750
      26
 i =      144, E =       -21.3558226161
  C        -0.1809720667        2.4714420809       -2.6222881065
  C        -2.2396490442        1.0474028252       -3.7495389386
  C        -2.6983119112        1.2956246323       -2.3444357089
  C        -3.9471015500       -0.5152666697       -1.4304918644
  C         1.3859618468       -2.3835915182       -3.4219380671
  H        -3.5276751871        0.9257199586       -2.0549176153
  H         1.5295289776       -2.0483428203       -0.9363846022
  H         0.6853216271        5.4467045221        0.6771294938
  C        -4.8672692685        1.5882309410       -5.8532446174
  C        -1.8056339865       -2.4685875413        0.5050337108
  C        -3.7459379367       -1.8900401251        2.4275904873
  C        -3.3350533228       -0.3673343868        0.4472450447
  H        -4.5504571415       -0.6555679153       -1.0180775612
  H        -5.3682809221       -0.9580054214       -0.4826780402
  H        -5.1999171451       -1.8051461085        0.7002830070
  O         4.0317613657        0.4088932775       -2.0808083065
  O        -0.9778774181       -2.6346420262       -0.1329507892
  C         4.0051838251       -0.0821062247        5.0540392792
  H         4.5391971784       -1.7932706591        7.3283041862
  H         5.9416699915       -1.1283712706        0.6682066057
  C         6.5230116392        0.2290355499       -1.5765761268
  H         7.0360755553        3.1993510026        1.1923756817
  H         6.2159321533        0.0933535981        0.4693586534
  H         6.4826156070        1.2328759842        0.1580554573
  O         4.0313013067        1.5307037763       -0.1477045285
  H         1.8660173143       -0.4310965999       -0.1490883719
      26
 i =      145, E =       -27.4247386734
  C        -0.1822789990        2.3358859758       -2.6205897729
  C        -2.2467887310        0.9815092969       -3.7563724588
  C        -2.6963399921        1.2139995514       -2.3278565888
  C        -3.9359557936       -0.5842275605       -1.4402961667
  C         1.4223649594       -2.2720999280       -3.5023851042
  H        -3.4985614235        0.9042713063       -2.0905980554
  H         1.4890865536       -2.0851407278       -0.9480400324
  H         0.6260985392        5.4375484280        0.6849070172
  C        -4.8601005776        1.4295808276       -5.7576992609
  C        -1.7930307790       -2.5225963670        0.4902870322
  C        -3.7734172565       -1.9001418711        2.3448856503
  C        -3.3549977808       -0.4665093646        0.4281891079
  H        -4.6099241116       -0.6680402816       -0.9875813083
  H        -5.3965639249       -0.9868467773       -0.4444916863
  H        -5.1948719748       -1.8148194189        0.6961823589
  O         4.0395682463        0.4159792291       -2.0804732175
  O        -0.9784187810       -2.6351509493       -0.1308696148
  C         4.0159145357       -0.1935636110        5.0374686540
  H         4.5618630096       -1.8603064406        7.3438038101
  H         5.9452828574       -1.0769386229        0.6868075702
  C         6.5039783660        0.1262684549       -1.5825910327
  H         7.0710027276        3.2477602906        1.2231171507
  H         6.2428220918        0.1000098160        0.4502854266
  H         6.4852425134        1.1749483792        0.1553841326
  O         4.0255110948        1.5263397420       -0.1451395327
  H         1.8863629482       -0.4579362158       -0.1094651817
      26
 i =      146, E =       -47.8689401357
  C        -0.1424484120        2.3167472888       -2.5650609454
  C        -2.2027012542        0.9661881454       -3.7340250038
  C        -2.6805343135        1.1736326959       -2.3427565113
  C        -3.9359885141       -0.5247943487       -1.4549616118
  C         1.4076378016       -2.2244289219       -3.5549375335
  H        -3.4575056121        0.9097128751       -2.1053696942
  H         1.5746101245       -2.1252321103       -1.0075740420
  H         0.6522553287        5.3545680921        0.6528742497
  C        -4.8237500509        1.6494661248       -5.7195275043
  C        -1.8174217196       -2.4700947605        0.4366382334
  C        -3.8106902521       -1.7851482115        2.3172330847
  C        -3.3904280934       -0.4752146222        0.4056618830
  H        -4.6502936722       -0.6937073544       -0.9935352372
  H        -5.4314808515       -0.9691386381       -0.4128368805
  H        -5.2301107299       -1.7616805310        0.6633850802
  O         4.0327781674        0.4074037022       -2.0795789780
  O        -0.9742584956       -2.6279699503       -0.1458680516
  C         4.0938870502       -0.0812050933        5.0459365993
  H         4.5699181540       -1.8388055537        7.3960687866
  H         5.9728548305       -1.0514264680        0.7261105718
  C         6.4789797419        0.1407988991       -1.5944882464
  H         7.0715250696        3.1871650740        1.2183854948
  H         6.2040578782        0.1383497204        0.4329919407
  H         6.5268744121        1.1825301004        0.1242873134
  O         4.0276361604        1.5377490200       -0.1352003921
  H         1.7842541299       -0.3973852196       -0.1126261872
      26
 i =      147, E =       -47.2930997294
  C        -0.0983431467        2.3800643753       -2.6248230174
  C        -2.1736121040        1.0390068282       -3.7458809679
  C        -2.6357950179        1.2494677130       -2.3697143320
  C        -3.9172889209       -0.4688923936       -1.4552746280
  C         1.4300553461       -2.2549980428       -3.4835551712
  H        -3.4902722649        0.9451684245       -2.0865708489
  H         1.5804131385       -2.0828132158       -0.9902129828
  H         0.6953263838        5.4045872970        0.6697790210
  C        -4.8316773654        1.5896348155       -5.7822380808
  C        -1.7679449494       -2.4645367363        0.4779545218
  C        -3.7512821260       -1.8207484188        2.4082266114
  C        -3.3357030556       -0.3800547596        0.4038768558
  H        -4.6052589596       -0.6822353248       -1.0029598639
  H        -5.4239085944       -0.9515982639       -0.4415192713
  H        -5.2223694886       -1.7973374934        0.6883978698
  O         4.0345646489        0.4094097162       -2.0777522870
  O        -0.9725406984       -2.6276440840       -0.1449167499
  C         4.0739570647       -0.0710833222        5.0770387881
  H         4.5859131333       -1.8259781462        7.4089886903
  H         5.9541071000       -1.0622272706        0.6940552398
  C         6.5328166900        0.2376635858       -1.6107761997
  H         7.0588831306        3.1692960049        1.2195100240
  H         6.2255415756        0.1179704721        0.4534566372
  H         6.5059219448        1.2289206548        0.1170958582
  O         4.0370578674        1.5343570183       -0.1424145831
  H         1.8162234384       -0.3988732159       -0.1337229441
      26
 i =      148, E =       -39.9671741589
  C        -0.0775264353        2.4084354199       -2.6081847883
  C        -2.1898894591        1.0032253164       -3.7479175805
  C        -2.6766805085        1.2314799390       -2.3533625437
  C        -3.9271921600       -0.4948965649       -1.4486649491
  C         1.4641116059       -2.3124845732       -3.4666085850
  H        -3.5044143490        0.9479115033       -2.0863373395
  H         1.5297169154       -2.0869724302       -0.9722263543
  H         0.6876034587        5.4171795298        0.6862578257
  C        -4.8568346606        1.5298340351       -5.7693158441
  C        -1.7607931625       -2.4835486317        0.4886129410
  C        -3.7492746661       -1.8624087014        2.3968274094
  C        -3.3401757825       -0.4107613182        0.4388188050
  H        -4.6105122465       -0.6886668990       -1.0089310856
  H        -5.4194808603       -0.9671059397       -0.4530328666
  H        -5.2174844202       -1.7938578456        0.6905070088
  O         4.0389158554        0.4128326404       -2.0778135034
  O        -0.9750358785       -2.6308676668       -0.1406981663
  C         4.0487808029       -0.1494402021        5.0934701371
  H         4.5910725414       -1.8338156935        7.3916569697
  H         5.9474277457       -1.0579719200        0.6853534198
  C         6.5254443434        0.2018730995       -1.5785545052
  H         7.0764489114        3.1935531871        1.2261308662
  H         6.2270625388        0.1124197781        0.4536322472
  H         6.5059378658        1.2144582542        0.1227816048
  O         4.0304316635        1.5272785507       -0.1414075649
  H         1.8354144932       -0.4111150417       -0.1244998825
      26
 i =      149, E =       -35.3007586657
  C        -0.0783515893        2.3586148710       -2.6256883625
  C        -2.2313626346        0.9418345405       -3.7669695485
  C        -2.7263731199        1.1968821804       -2.3533653494
  C        -3.9501796555       -0.5407312032       -1.4459696760
  C         1.4578548980       -2.4574933064       -3.5097266887
  H        -3.5099205739        0.9635162918       -2.0756972460
  H         1.4700992611       -2.1033238211       -0.9563912049
  H         0.6743171643        5.4183244015        0.6677855645
  C        -4.8414345307        1.4540780276       -5.7336039991
  C        -1.8209541966       -2.4990603405        0.4858454815
  C        -3.8098336944       -1.8647146111        2.3282680875
  C        -3.3658291763       -0.4586837170        0.4525864455
  H        -4.6137468820       -0.6830125546       -0.9981808961
  H        -5.3984955200       -0.9924272500       -0.4787380452
  H        -5.2152908368       -1.7896762571        0.6742889115
  O         4.0423802430        0.4167948587       -2.0745588728
  O        -0.9734662597       -2.6360743106       -0.1380379573
  C         3.9879413571       -0.2189182775        5.1021319820
  H         4.5748853463       -1.8569523207        7.3803135322
  H         5.9359692417       -1.0308084851        0.6776092448
  C         6.4994733679        0.1536675396       -1.5649776704
  H         7.1014962471        3.2185145753        1.2488387177
  H         6.2284330708        0.1191507998        0.4408959309
  H         6.5060809938        1.2308818828        0.1163748404
  O         4.0283058520        1.5247426567       -0.1416036198
  H         1.8329452951       -0.4305409816       -0.1127041187
      26
 i =      150, E =       -63.8313316926
  C        -0.0013450467        2.4372872362       -2.6094559973
  C        -2.2369436616        0.9321014679       -3.7954170509
  C        -2.7728542020        1.1885823527       -2.3912342821
  C        -3.9832605014       -0.5002635511       -1.4891132578
  C         1.4597516034       -2.5768770417       -3.5172775292
  H        -3.5196824194        1.0265732869       -2.0630761747
  H         1.4491962144       -2.1161107612       -0.9390736082
  H         0.6806749420        5.3809126711        0.6559104638
  C        -4.7815992134        1.5281778334       -5.6742387473
  C        -1.8735675311       -2.4243863852        0.4570579871
  C        -3.8069844774       -1.7847916917        2.2713850080
  C        -3.4124586750       -0.4778315741        0.4572655069
  H        -4.6603548491       -0.7062867070       -1.0520455327
  H        -5.3929181267       -0.9838367827       -0.4742275588
  H        -5.2428700925       -1.7542286154        0.6681315853
  O         4.0429431653        0.4148441824       -2.0710353169
  O        -0.9684502916       -2.6415429095       -0.1422794160
  C         4.0227470940       -0.2233728665        5.1661777058
  H         4.6070692676       -1.8412584565        7.4056948370
  H         5.9330486154       -0.9973760150        0.6779385815
  C         6.4612428933        0.1555997008       -1.5622212787
  H         7.1260486976        3.2127369606        1.2695109401
  H         6.2194556718        0.1298480266        0.4249334053
  H         6.5230504231        1.2734433659        0.0933037714
  O         4.0312100068        1.5239511963       -0.1395605542
  H         1.7854844890       -0.4625689588       -0.1033957671
      26
 i =      151, E =       -34.9793358925
  C        -0.0549660175        2.3975173431       -2.5993810697
  C        -2.2424013027        0.9841707987       -3.7825328012
  C        -2.7416298146        1.2023183871       -2.3855848976
  C        -3.9790538841       -0.5020707265       -1.4824755121
  C         1.4569766481       -2.5498374116       -3.4851105552
  H        -3.5048648266        0.9846598746       -2.0760380400
  H         1.5072113012       -2.1031208675       -0.9762185630
  H         0.6779456695        5.3814440705        0.6742076704
  C        -4.8040634885        1.5890894521       -5.7437414422
  C        -1.8395788101       -2.4396546286        0.4579878104
  C        -3.7895758680       -1.7747328042        2.3059000175
  C        -3.3959471021       -0.4742591061        0.4440548711
  H        -4.6368542045       -0.6942601245       -1.0292392545
  H        -5.3944968468       -0.9680951896       -0.4569145656
  H        -5.2290427291       -1.7708315810        0.6724238183
  O         4.0389197390        0.4172373883       -2.0788759582
  O        -0.9705311615       -2.6383971044       -0.1437515489
  C         4.0370446446       -0.1384366062        5.1334918317
  H         4.6054665489       -1.8296192551        7.3984475598
  H         5.9463338712       -1.0295581269        0.6886725554
  C         6.4809831853        0.1646263956       -1.5779690848
  H         7.0988770718        3.1983372097        1.2441115924
  H         6.2188735236        0.1219230486        0.4273645024
  H         6.5235064841        1.2424740381        0.1155837801
  O         4.0309858587        1.5292071220       -0.1423428233
  H         1.7998349744       -0.4420507791       -0.1185003269
      26
 i =      152, E =       -43.1094820930
  C        -0.1555457612        2.2968021156       -2.6130362680
  C        -2.2280469739        1.0712553135       -3.7798676816
  C        -2.6729495831        1.2284259921       -2.4024885800
  C        -3.9385319571       -0.5034407772       -1.4955811226
  C         1.5022930886       -2.4829636220       -3.5021441003
  H        -3.4744393876        0.9096042940       -2.0921425356
  H         1.5971214345       -2.1024177707       -1.0362957449
  H         0.6699089590        5.3705050045        0.6911817779
  C        -4.7864855442        1.6588487293       -5.8793654170
  C        -1.7116109769       -2.4583641144        0.4530497519
  C        -3.7339883045       -1.7776567909        2.3891640731
  C        -3.3692650350       -0.4771867392        0.3740096095
  H        -4.6067714914       -0.6763911421       -0.9996805188
  H        -5.3763870110       -0.9447763884       -0.4437550690
  H        -5.1999543972       -1.7763753602        0.6737413404
  O         4.0276175414        0.4171001818       -2.0851700202
  O        -0.9759896397       -2.6350891768       -0.1420318962
  C         4.1112013258       -0.0113302163        5.0619525301
  H         4.6055681111       -1.7875000595        7.3426222488
  H         5.9780268082       -1.0872723664        0.6930758443
  C         6.5156691247        0.1739744130       -1.6446860438
  H         7.0372099135        3.1690946632        1.2145362671
  H         6.1919997876        0.1246269526        0.4263477888
  H         6.5257075291        1.1717212007        0.1477403135
  O         4.0296121101        1.5375127758       -0.1454725221
  H         1.8176109557       -0.4107472099       -0.1487652280
      26
 i =      153, E =       -28.4880029177
  C        -0.0931771265        2.3776485453       -2.6118856131
  C        -2.2481432102        1.0106662361       -3.7844680663
  C        -2.7244781191        1.2146833293       -2.3932183513
  C        -3.9647895727       -0.5042946559       -1.4796518228
  C         1.5222256224       -2.5578617468       -3.4662076549
  H        -3.4961723519        0.9495586522       -2.0837574593
  H         1.5434334720       -2.1039208152       -1.0063621918
  H         0.6696718497        5.3732624045        0.6880761984
  C        -4.8025902634        1.6224028199       -5.8480008305
  C        -1.7644236471       -2.4359140429        0.4582487984
  C        -3.7675513712       -1.8081570645        2.3606830049
  C        -3.3831074569       -0.4775528633        0.4251426607
  H        -4.6206630952       -0.6877279745       -1.0100749069
  H        -5.3904756605       -0.9607564788       -0.4504557819
  H        -5.2149746423       -1.7679135484        0.6675163662
  O         4.0336268868        0.4163720534       -2.0820553253
  O        -0.9747326309       -2.6363689030       -0.1416730023
  C         4.0563291442       -0.0961248460        5.0914894740
  H         4.5877068711       -1.8071662107        7.3636653913
  H         5.9676997939       -1.0530964828        0.6912633616
  C         6.4959926588        0.1644545470       -1.5967661082
  H         7.0661999335        3.1941362126        1.2266890176
  H         6.2006049462        0.1273988695        0.4261971724
  H         6.5236233934        1.1966958097        0.1346718484
  O         4.0280257553        1.5314518660       -0.1454702458
  H         1.8077525295       -0.4182135649       -0.1394614981
      26
 i =      154, E =       -48.1372285047
  C         0.0219266146        2.5135216531       -2.6839477509
  C        -2.2993045875        0.8388836350       -3.8269766319
  C        -2.8540074672        1.2081764114       -2.3786674465
  C        -3.9814403973       -0.5242815360       -1.4528654255
  C         1.5880307885       -2.7283043327       -3.3830258909
  H        -3.5604526922        1.0374963421       -2.0485287773
  H         1.3813671653       -2.1022068441       -0.8878448543
  H         0.6727460262        5.4289207658        0.6601512637
  C        -4.8511762374        1.4686510111       -5.7509962650
  C        -1.9111858755       -2.3715758122        0.4622042335
  C        -3.8320170240       -1.8585365944        2.2470738825
  C        -3.4120282793       -0.4727533808        0.5441544225
  H        -4.6664359820       -0.7188510008       -1.0654724835
  H        -5.4045989665       -1.0147452533       -0.4857660443
  H        -5.2165827984       -1.7512163537        0.6705298461
  O         4.0507468067        0.4099133344       -2.0706973284
  O        -0.9696557629       -2.6363363361       -0.1408729617
  C         3.9164652015       -0.3461248460        5.1808655921
  H         4.5438529811       -1.8459148859        7.4087037495
  H         5.9377895379       -0.9886912083        0.6815164223
  C         6.4431670958        0.1220616313       -1.4834131961
  H         7.1241706931        3.2742322201        1.2537616000
  H         6.2179234458        0.1341084428        0.4392555507
  H         6.5121448706        1.2619016666        0.1151963786
  O         4.0202880561        1.5118381994       -0.1509427351
  H         1.8251974753       -0.4517815119       -0.1159781761
      26
 i =      155, E =       -23.6831526392
  C         0.1256571121        2.5263620078       -2.6324488980
  C        -2.2930515214        0.7934457877       -3.8192045158
  C        -2.8859021805        1.1927866544       -2.3636491002
  C        -3.9698975233       -0.5124981289       -1.4684686709
  C         1.5012227511       -2.7352760982       -3.4316108482
  H        -3.5654931592        1.0632495620       -2.0305803008
  H         1.3565229652       -2.0919260905       -0.8874150497
  H         0.6900608723        5.4121746263        0.6723035240
  C        -4.8728934460        1.4893458488       -5.6646022155
  C        -1.9496259787       -2.3431501750        0.4553663298
  C        -3.8114269927       -1.8407181982        2.2231967723
  C        -3.4167483947       -0.4682043538        0.5597407964
  H        -4.6748224054       -0.7246298386       -1.0756370444
  H        -5.4155040432       -1.0088032950       -0.4872829140
  H        -5.2304263173       -1.7554375982        0.6672432550
  O         4.0502857160        0.4107514211       -2.0721135252
  O        -0.9668980158       -2.6367615611       -0.1408804561
  C         3.9284680162       -0.3904517119        5.2131863886
  H         4.5488022564       -1.8574882326        7.4161157558
  H         5.9289249335       -0.9720190053        0.6791827958
  C         6.4315020543        0.1095453418       -1.4600279327
  H         7.1498779394        3.2736166897        1.2571538031
  H         6.2081796180        0.1359166985        0.4301111412
  H         6.5226566507        1.2908148400        0.1050154215
  O         4.0227075319        1.5099426967       -0.1462664186
  H         1.8153605990       -0.4594954141       -0.1119032945
      26
 i =      156, E =       -12.1369045613
  C         0.1561582452        2.4760216839       -2.5382291632
  C        -2.2453834866        0.8294655960       -3.7502975952
  C        -2.8130747045        1.2059466332       -2.3294305685
  C        -3.9206994032       -0.4620822719       -1.4783611348
  C         1.3935073733       -2.4852760982       -3.5367696704
  H        -3.5305294280        1.0236070479       -2.0334145815
  H         1.4568433606       -2.0519756946       -0.9937208288
  H         0.7248829436        5.3728088537        0.7183734197
  C        -4.8738115399        1.6236773186       -5.6871804358
  C        -1.8904933999       -2.3517663503        0.4527626417
  C        -3.7251761587       -1.8226951424        2.3083032940
  C        -3.3768435437       -0.4064423189        0.4992682423
  H        -4.6436549795       -0.6971266802       -1.0486218049
  H        -5.4432941231       -0.9567075637       -0.4651916253
  H        -5.2303306666       -1.7846851725        0.6662797362
  O         4.0334715085        0.4084913455       -2.0818204765
  O        -0.9726870854       -2.6324910290       -0.1365482759
  C         4.0090832451       -0.2994134506        5.1432643111
  H         4.5465295083       -1.8328011959        7.4125058353
  H         5.9343759840       -1.0129012617        0.6874267955
  C         6.4723970926        0.1621998182       -1.5012611038
  H         7.1078038229        3.2162472127        1.2203054352
  H         6.1794350186        0.1548510648        0.4353243740
  H         6.5299768283        1.2750418644        0.1102321973
  O         4.0313983484        1.5228692884       -0.1375888352
  H         1.8009432947       -0.4171376257       -0.1391073199
      26
 i =      157, E =       -42.4701930524
  C         0.1628158005        2.4802177980       -2.5888553890
  C        -2.2205482043        0.8838003772       -3.7713834659
  C        -2.7766496151        1.2329904394       -2.3680778516
  C        -3.9033769229       -0.4077881220       -1.4993899483
  C         1.3932683682       -2.4099226582       -3.5152506668
  H        -3.5270153453        1.0450628024       -2.0206528349
  H         1.4989560734       -2.0408410893       -0.9992215625
  H         0.7149538221        5.3777589679        0.7170938662
  C        -4.8263506331        1.6931068886       -5.7114289656
  C        -1.8632317594       -2.3025862462        0.4391104126
  C        -3.6957445664       -1.8000220026        2.3412986560
  C        -3.3497084149       -0.3539228466        0.4572697542
  H        -4.6521740964       -0.6857160041       -1.0669671237
  H        -5.4479707359       -0.9301270065       -0.4630991159
  H        -5.2285606246       -1.7726463968        0.6811305134
  O         4.0273958560        0.4043200893       -2.0830344746
  O        -0.9731578167       -2.6288464352       -0.1404711832
  C         4.0952468663       -0.2379442262        5.1343482010
  H         4.5550513419       -1.8158185983        7.4172726897
  H         5.9532326969       -1.0266466793        0.6895461856
  C         6.5030602598        0.2215223546       -1.5362168252
  H         7.0719960855        3.1719985669        1.2075638796
  H         6.1629964782        0.1716422596        0.4411786680
  H         6.5309805754        1.2835186875        0.0969358944
  O         4.0371919168        1.5245002591       -0.1406308262
  H         1.7865150640       -0.4108607252       -0.1640536591
      26
 i =      158, E =       -27.3716156136
  C         0.0481296619        2.4078130130       -2.6291951738
  C        -2.2365247122        0.9993574412       -3.7855055375
  C        -2.7056877253        1.2397157083       -2.4111082811
  C        -3.9317241054       -0.4437861164       -1.5345095514
  C         1.3483861330       -2.2222227540       -3.4833378991
  H        -3.4935471064        0.9990546986       -2.0386246320
  H         1.5806039609       -2.0735768959       -1.0367097782
  H         0.6769342976        5.3526616101        0.7061851410
  C        -4.7621349021        1.7152407331       -5.7447017817
  C        -1.8255336300       -2.3204758143        0.4127465881
  C        -3.7328551159       -1.7418742834        2.3685377173
  C        -3.3552684706       -0.3847139719        0.3562989991
  H        -4.6419596329       -0.6686257593       -1.0606692644
  H        -5.4100969942       -0.9256355589       -0.4295251461
  H        -5.2239037296       -1.7807114662        0.6986276761
  O         4.0231308180        0.4122958386       -2.0867902225
  O        -0.9689045135       -2.6351245033       -0.1475643596
  C         4.1375917056       -0.0868770960        5.1165570394
  H         4.5852656393       -1.8061801974        7.3796971129
  H         5.9798348693       -1.0496047846        0.6977579549
  C         6.5078985737        0.2107934548       -1.6334461524
  H         7.0571727419        3.1277915494        1.2056754545
  H         6.1632302481        0.1600296552        0.4203511881
  H         6.5282079628        1.2421925447        0.1160661524
  O         4.0425380019        1.5378008351       -0.1436078731
  H         1.7788254202       -0.4057586283       -0.1641035630
      26
 i =      159, E =       -32.6836022258
  C        -0.1753486513        2.1583683406       -2.7413557497
  C        -2.2800002368        1.1595578379       -3.7962057879
  C        -2.6109695939        1.1988408919       -2.4495578491
  C        -3.9841328471       -0.5673648295       -1.5500824679
  C         1.2295040391       -1.9722227540       -3.4154198336
  H        -3.4469727355        0.9016325867       -2.0532067905
  H         1.7026014261       -2.1338624942       -1.0882605121
  H         0.5991096008        5.3468186062        0.6736045609
  C        -4.6807815825        1.7947879557       -5.7493206133
  C        -1.7860332802       -2.3986277609        0.3537360796
  C        -3.8389588261       -1.7605228224        2.3509378622
  C        -3.3448015695       -0.5119237643        0.2334212555
  H        -4.5882034070       -0.6611441590       -1.0099585692
  H        -5.3201650136       -0.9324673667       -0.4162462538
  H        -5.1970560961       -1.7903904689        0.7127118356
  O         4.0189100987        0.4349591590       -2.0908658125
  O        -0.9693036011       -2.6431131558       -0.1592049519
  C         4.2299582610        0.0594613802        5.0071960117
  H         4.6514255494       -1.8315226027        7.3105794658
  H         6.0316549242       -1.0967963151        0.7052702084
  C         6.5394705304        0.1274919482       -1.7399964565
  H         7.0402273939        3.0460577600        1.2151664694
  H         6.1423262508        0.1518680518        0.3912880529
  H         6.5400830649        1.1439134930        0.1388021266
  O         4.0454131268        1.5546244333       -0.1430374967
  H         1.7738080245       -0.3651138240       -0.1706670245
      26
 i =      160, E =       -41.5385362298
  C        -0.1465275059        2.1639924041       -2.7175819448
  C        -2.3123786090        1.1016920464       -3.7842819794
  C        -2.6759141451        1.1908581632       -2.4142176853
  C        -4.0208829258       -0.6148138645       -1.5146546618
  C         1.1874500545       -2.0821760029       -3.4661185427
  H        -3.4766842235        0.9300884116       -2.0464726828
  H         1.6334943369       -2.1277923788       -1.0549806074
  H         0.6467238759        5.3945385521        0.6607506177
  C        -4.6708877257        1.7173489958       -5.6975734828
  C        -1.8527235725       -2.4446011588        0.3723091240
  C        -3.8461535790       -1.8441241821        2.3397429834
  C        -3.3750233121       -0.5432289775        0.2832477933
  H        -4.5783880968       -0.6624775747       -1.0198525688
  H        -5.3020849361       -0.9600560869       -0.4532709876
  H        -5.2134136049       -1.8017039708        0.7098100379
  O         4.0205212784        0.4371489994       -2.0819878874
  O        -0.9730986253       -2.6465626791       -0.1527965024
  C         4.2062727937       -0.0436484593        5.0135272947
  H         4.6672961880       -1.8509328266        7.3433143481
  H         5.9861698661       -1.0728846787        0.6843398305
  C         6.5080894818        0.0958326152       -1.6908088342
  H         7.0846284455        3.0735608676        1.2518000682
  H         6.1642338430        0.1415813359        0.3980839343
  H         6.5285251885        1.1819744551        0.1277629749
  O         4.0430892814        1.5488376703       -0.1387438570
  H         1.7675922527       -0.3812764823       -0.1660237520
      26
 i =      161, E =       -38.2359105477
  C        -0.0151658463        2.2686235126       -2.6252942955
  C        -2.3323747597        0.9607674668       -3.7593313222
  C        -2.7880685614        1.1854615798       -2.3640516514
  C        -4.0560091723       -0.6104175327       -1.4681322792
  C         1.2377848814       -2.3321760029       -3.5136946211
  H        -3.5320480487        0.9908086814       -2.0342658569
  H         1.4786916888       -2.0862105005       -0.9758384027
  H         0.7173208220        5.4412612704        0.6568957815
  C        -4.6917985015        1.6222562537       -5.6409973596
  C        -1.9400821305       -2.4360755811        0.4257759587
  C        -3.7903157684       -1.9059528007        2.3243435505
  C        -3.4174101614       -0.5337405755        0.3992886950
  H        -4.5988090764       -0.6765951018       -1.0470110297
  H        -5.3168611749       -0.9776748273       -0.4882253310
  H        -5.2352213940       -1.8058243030        0.7008394359
  O         4.0266129631        0.4279319162       -2.0709624776
  O        -0.9762888408       -2.6447021553       -0.1362742853
  C         4.1168973775       -0.2387642080        5.0677603248
  H         4.6453654491       -1.8662172656        7.3973036539
  H         5.9225367169       -1.0327444822        0.6599066315
  C         6.4573356041        0.0879495801       -1.5829835208
  H         7.1392008977        3.1470048799        1.2788840673
  H         6.1911715741        0.1322345417        0.4155416712
  H         6.5148653069        1.2500245581        0.1137767487
  O         4.0365468775        1.5320293795       -0.1345652099
  H         1.7862511486       -0.4363684618       -0.1469714056
      26
 i =      162, E =       -23.6979251968
  C         0.0883720879        2.4168180106       -2.5885586993
  C        -2.3701518071        0.8433585804       -3.7583380058
  C        -2.8806089854        1.1937010283       -2.3369247832
  C        -4.0598204294       -0.6011692543       -1.4411012833
  C         1.3481577120       -2.5821760029       -3.4990371312
  H        -3.5689321976        1.0415813968       -2.0247833564
  H         1.3710254576       -2.0648753739       -0.9088827088
  H         0.7400146536        5.4391997502        0.6628769663
  C        -4.7171625801        1.5115180795       -5.6689996434
  C        -2.0014813377       -2.3986511468        0.4638910760
  C        -3.7896927475       -1.9121594548        2.3150404114
  C        -3.4610511965       -0.5131052802        0.4869457986
  H        -4.6404438934       -0.6929803212       -1.0683367055
  H        -5.3448005254       -0.9952470946       -0.4985719399
  H        -5.2481557227       -1.7998347226        0.6912138128
  O         4.0330000329        0.4179763875       -2.0685766764
  O        -0.9746756564       -2.6411106860       -0.1277991604
  C         3.9894609571       -0.3496293485        5.1404864897
  H         4.5910035524       -1.8653777054        7.4233399802
  H         5.8947439739       -0.9936452790        0.6610996645
  C         6.4035323761        0.0879690584       -1.5103419221
  H         7.1623688281        3.2405004960        1.2660595670
  H         6.2147326490        0.1239704630        0.4322595991
  H         6.5007041780        1.2973819893        0.1127650000
  O         4.0277511211        1.5196474331       -0.1360207955
  H         1.8001513184       -0.4748882659       -0.1259541928
      26
 i =      163, E =       -48.3915730582
  C         0.2278800086        2.4797126655       -2.5955384347
  C        -2.3786784733        0.8182389264       -3.7913244040
  C        -2.9077906082        1.2281790730       -2.3688752957
  C        -4.0296773881       -0.5320110843       -1.4677718818
  C         1.3892737800       -2.7151798682       -3.4477013817
  H        -3.5719212551        1.0786721611       -2.0151867485
  H         1.3509457978       -2.0542431217       -0.9400504748
  H         0.7456643768        5.4033419834        0.7022748427
  C        -4.7273852761        1.5780109996       -5.7216951726
  C        -1.9950969061       -2.2994638514        0.4532372699
  C        -3.7485958398       -1.8414155349        2.3280717867
  C        -3.4641127184       -0.4522411629        0.4875014970
  H        -4.6793641333       -0.6942789630       -1.0989538423
  H        -5.3788308869       -0.9838360859       -0.4741627913
  H        -5.2677320370       -1.7801901335        0.6950270737
  O         4.0323510925        0.4085514137       -2.0742167451
  O        -0.9692963831       -2.6310165996       -0.1339080796
  C         3.9901901731       -0.3095604810        5.1945043499
  H         4.5496555072       -1.8335305197        7.4362790818
  H         5.9153186008       -0.9801447151        0.6829237271
  C         6.3959133228        0.1396796744       -1.5174106978
  H         7.1350226912        3.2440104206        1.2246849308
  H         6.1969393322        0.1200244065        0.4336686769
  H         6.4996478270        1.3299806120        0.1039403591
  O         4.0293463669        1.5206740813       -0.1434353545
  H         1.7860973141       -0.4591854506       -0.1547545040
      26
 i =      164, E =       -25.3779233971
  C         0.1520445358        2.3708430071       -2.6669441211
  C        -2.3605798062        0.9580083840       -3.8171746189
  C        -2.8011556184        1.2442726596       -2.4334930712
  C        -4.0098796697       -0.5151908982       -1.5279774375
  C         1.3340294846       -2.4651798682       -3.4279454736
  H        -3.5153917817        1.0245455937       -2.0335983970
  H         1.4824635036       -2.0841514378       -1.0328783951
  H         0.6898649541        5.3513391439        0.7154224185
  C        -4.6501361649        1.6954770102       -5.7622669437
  C        -1.9088796295       -2.2680266875        0.4009407999
  C        -3.7355076776       -1.7616129611        2.3692018736
  C        -3.4340724348       -0.4484017887        0.3522710003
  H        -4.6716401625       -0.6718360645       -1.0923933018
  H        -5.3649940778       -0.9568540672       -0.4256258753
  H        -5.2581685159       -1.7704228104        0.7094406930
  O         4.0234963439        0.4121517651       -2.0817554236
  O        -0.9659871388       -2.6284498169       -0.1461172338
  C         4.1421281775       -0.1193950184        5.1476201715
  H         4.5777536430       -1.8049851000        7.3928370825
  H         5.9729339915       -1.0199414430        0.7075027524
  C         6.4370288833        0.1627308539       -1.6368113405
  H         7.0718743355        3.1537266154        1.2040648585
  H         6.1657035877        0.1374607492        0.4137973895
  H         6.5107086691        1.2703022297        0.1166470169
  O         4.0386404342        1.5391564891       -0.1494573504
  H         1.7666750332       -0.4171282961       -0.1915661534
      26
 i =      165, E =       -13.2336335006
  C         0.0358328194        2.2364963050       -2.7283866770
  C        -2.3428689549        1.1230803170       -3.8314074634
  C        -2.6872456999        1.2525239390       -2.4870833229
  C        -3.9947811853       -0.5162217314       -1.5756171413
  C         1.2509748362       -2.2151798682       -3.4061746439
  H        -3.4571715000        0.9581836721       -2.0440806636
  H         1.6361441699       -2.1089851070       -1.1188928183
  H         0.6354818333        5.3059022614        0.7194644336
  C        -4.5731350074        1.8448551861       -5.8094678936
  C        -1.8189056161       -2.2620450962        0.3469326498
  C        -3.7404607441       -1.6955027606        2.4114644089
  C        -3.3990381602       -0.4627465333        0.2177727972
  H        -4.6473663083       -0.6540658779       -1.0735085762
  H        -5.3366212591       -0.9227074774       -0.3862608149
  H        -5.2437150132       -1.7667255804        0.7210116339
  O         4.0123181878        0.4201245219       -2.0918997517
  O        -0.9648804686       -2.6283433299       -0.1573425205
  C         4.2853729438        0.0921379080        5.0768272711
  H         4.6178263866       -1.7845151554        7.3354291579
  H         6.0340654378       -1.0704616792        0.7287860925
  C         6.4867718733        0.1756598494       -1.7554966822
  H         7.0141760272        3.0612968220        1.1765118588
  H         6.1320337448        0.1463689032        0.3929678148
  H         6.5260072153        1.2043483009        0.1346192443
  O         4.0461560377        1.5569087613       -0.1513539483
  H         1.7502487869       -0.3751155187       -0.2222128221
      26
 i =      166, E =       -30.6079580578
  C         0.0733555339        2.2615675245       -2.6708311131
  C        -2.3126074765        1.0855556555       -3.7930036690
  C        -2.6808855886        1.2390396092       -2.4496844788
  C        -3.9843680182       -0.5274278491       -1.5529071060
  C         1.2363012690       -2.1745990383       -3.4562196243
  H        -3.4649130222        0.9584481414       -2.0450172454
  H         1.5982635052       -2.0967910899       -1.1030540179
  H         0.6790524127        5.3204860378        0.6820275705
  C        -4.5490206620        1.7711323931       -5.7377069557
  C        -1.8409556405       -2.3074477701        0.3575992723
  C        -3.7444379892       -1.7184354719        2.3819407214
  C        -3.3961563907       -0.4729516759        0.2435791663
  H        -4.6471888831       -0.6621174229       -1.0729019471
  H        -5.3323604074       -0.9225509702       -0.3922941142
  H        -5.2487337081       -1.7815614063        0.7098150344
  O         4.0135736590        0.4221017217       -2.0851672564
  O        -0.9680651300       -2.6362487656       -0.1479226758
  C         4.2456979139        0.0123430816        5.0705187752
  H         4.6276797789       -1.8101011690        7.3329130865
  H         6.0027797404       -1.0460657388        0.7096080492
  C         6.4859896404        0.1564512628       -1.7264321643
  H         7.0611969092        3.0945425374        1.2033295213
  H         6.1615329498        0.1466305565        0.3975460465
  H         6.5227351909        1.2152835928        0.1347084592
  O         4.0440415298        1.5520606667       -0.1448669403
  H         1.7762581966       -0.4138674235       -0.1922609207
      26
 i =      167, E =       -47.6662813815
  C         0.1770180197        2.3497460996       -2.5250818613
  C        -2.2614951618        0.9513598265       -3.6901587249
  C        -2.6978021301        1.1983001570       -2.3463679290
  C        -3.9678682464       -0.5743118031       -1.4896786491
  C         1.2276762493       -2.1529302079       -3.5697591905
  H        -3.4980170145        0.9735014306       -2.0496608437
  H         1.4745626852       -2.0753507513       -1.0419704552
  H         0.7836797547        5.3703857023        0.6138925348
  C        -4.5599291646        1.5594017622       -5.5863866514
  C        -1.9004222341       -2.4427061852        0.4131267231
  C        -3.7515191802       -1.8191125881        2.3232553299
  C        -3.3897312486       -0.5021156596        0.3404672526
  H        -4.6396455082       -0.6881055938       -1.0654926488
  H        -5.3404233270       -0.9479075966       -0.4353851947
  H        -5.2485826851       -1.8248296173        0.6812095579
  O         4.0249405785        0.4253401619       -2.0686902247
  O        -0.9735294260       -2.6526298423       -0.1270238462
  C         4.1332093097       -0.2376569184        5.0908991892
  H         4.6346418572       -1.8691666817        7.3627294804
  H         5.9072808664       -0.9838808532        0.6591114084
  C         6.4767500847        0.0934803715       -1.6285242257
  H         7.1682457529        3.1763122021        1.2749463083
  H         6.2366441784        0.1434101230        0.4199538101
  H         6.5145950277        1.2561993723        0.1283762577
  O         4.0347442729        1.5370597618       -0.1264418657
  H         1.8332183718       -0.4818505724       -0.1160844913
      26
 i =      168, E =       -79.3034794533
  C         0.2269712709        2.4001874280       -2.5515665736
  C        -2.2084431884        0.9712835521       -3.7212479830
  C        -2.6809086417        1.2520415917       -2.3606134134
  C        -3.8989669426       -0.4970813941       -1.5029454117
  C         1.2756256375       -2.1622639587       -3.5197946458
  H        -3.5025291589        0.9787890678       -2.0526922231
  H         1.5169232181       -2.0635471434       -1.0315320965
  H         0.7873877040        5.3973724557        0.6519094500
  C        -4.6313144208        1.6045927542       -5.6652505500
  C        -1.8136150250       -2.4111572868        0.4316214385
  C        -3.6833380355       -1.8267336839        2.3960368051
  C        -3.3576169646       -0.4267782517        0.3483101119
  H        -4.6404963553       -0.6946180401       -1.0788316278
  H        -5.3796788910       -0.9355382844       -0.4213151656
  H        -5.2301818338       -1.8265410895        0.6878804336
  O         4.0238550348        0.4192809185       -2.0737584970
  O        -0.9757062601       -2.6427361633       -0.1316393599
  C         4.1644693885       -0.2028651232        5.1047620424
  H         4.6197442741       -1.8358184671        7.3820941685
  H         5.9250550733       -1.0028037307        0.6656269318
  C         6.5018249150        0.1539657956       -1.6259608349
  H         7.1384828518        3.1738826627        1.2393823260
  H         6.2185442476        0.1417467437        0.4283563751
  H         6.5136321416        1.2510315031        0.1290352603
  O         4.0309594769        1.5319213208       -0.1346651732
  H         1.8424226596       -0.4592239454       -0.1407949518
      26
 i =      169, E =       -32.6346546603
  C         0.1605214105        2.3300791509       -2.6291361593
  C        -2.2141086982        1.0617623502       -3.7670203495
  C        -2.6383997606        1.2780466499       -2.4165320923
  C        -3.9093859455       -0.4855912230       -1.5232074535
  C         1.2355442780       -2.0340862506       -3.4261095881
  H        -3.4922600741        0.9649580034       -2.0553732475
  H         1.5757908571       -2.0664525276       -1.0566411149
  H         0.7383110365        5.4072923154        0.6801064735
  C        -4.6563697150        1.6316445516       -5.7142886959
  C        -1.7557409529       -2.3587820307        0.4058702684
  C        -3.7032315539       -1.7763110489        2.4424224137
  C        -3.3366637263       -0.4019218249        0.2818881691
  H        -4.6361348580       -0.6783445610       -1.0689630209
  H        -5.3687450990       -0.9277558775       -0.3953863285
  H        -5.2262373457       -1.8247186793        0.7264007611
  O         4.0197031056        0.4182594762       -2.0832338294
  O        -0.9710265772       -2.6297895110       -0.1480761950
  C         4.2323059246       -0.0328335207        5.1029390778
  H         4.6240260237       -1.8175719004        7.3689316858
  H         5.9738865257       -1.0338770899        0.6878949651
  C         6.5290152367        0.1935311581       -1.6915296104
  H         7.0935240601        3.1328175470        1.1987793560
  H         6.1912564298        0.1242733273        0.4238343293
  H         6.5073079371        1.2271654668        0.1285621271
  O         4.0357568759        1.5364492821       -0.1433053073
  H         1.8275440376       -0.4218963406       -0.1707659086
      26
 i =      170, E =       -29.1691341321
  C         0.1245252672        2.3556905873       -2.6499991517
  C        -2.2641084556        1.0173585099       -3.7902522085
  C        -2.7062899396        1.2541349756       -2.4155667880
  C        -3.9610105435       -0.5262415639       -1.5039376913
  C         1.2660136168       -2.1879759804       -3.4156111633
  H        -3.5092545373        0.9802807662       -2.0595251024
  H         1.5176952974       -2.0776761743       -1.0342316314
  H         0.7194809492        5.4251319524        0.6680477009
  C        -4.6405458745        1.5847331788       -5.7056861805
  C        -1.7982086286       -2.3514770314        0.4042584675
  C        -3.7401228358       -1.8237208998        2.3927728860
  C        -3.3721659159       -0.4600240883        0.3253468147
  H        -4.6470949692       -0.6793124965       -1.0791982516
  H        -5.3552728553       -0.9543486364       -0.4041167966
  H        -5.2286071764       -1.8053601141        0.7188914471
  O         4.0237265155        0.4188206369       -2.0790537465
  O        -0.9732969682       -2.6328135751       -0.1459532499
  C         4.2243221534       -0.1026421871        5.1002590174
  H         4.6151587286       -1.8257178182        7.3691997797
  H         5.9704346983       -1.0191896749        0.6852353394
  C         6.4957290930        0.1445414192       -1.6505352031
  H         7.1048613235        3.1566707034        1.2211316660
  H         6.1951389381        0.1265648315        0.4153188828
  H         6.5028272577        1.2215632003        0.1282032891
  O         4.0298686218        1.5308405177       -0.1469990959
  H         1.8224479235       -0.4370225644       -0.1717382979
      26
 i =      171, E =       -36.4938614066
  C        -0.0174476016        2.4142880194       -2.6517053864
  C        -2.3540629246        0.9461056769       -3.7867121031
  C        -2.8222960969        1.2030869716       -2.3744824706
  C        -4.0724860041       -0.6114904327       -1.4469483585
  C         1.2625023342       -2.3964387898       -3.5479021391
  H        -3.5265384932        1.0093112215       -2.0580817972
  H         1.4241584187       -2.0888666223       -0.9984263192
  H         0.7090214904        5.4454901089        0.6159416670
  C        -4.5295801072        1.3944569674       -5.6345153914
  C        -1.8987849885       -2.3896733187        0.4147625626
  C        -3.7997057393       -1.9374095111        2.3124507359
  C        -3.4405531807       -0.5689155423        0.4109530172
  H        -4.6405962660       -0.6751364761       -1.0962227645
  H        -5.3261750845       -0.9987725393       -0.4425709222
  H        -5.2239812232       -1.7800505565        0.6678451344
  O         4.0303233346        0.4195333147       -2.0654359986
  O        -0.9787215090       -2.6484714061       -0.1274856594
  C         4.2101170549       -0.3023086220        5.0861138522
  H         4.6192317270       -1.8602951802        7.3709805801
  H         5.9300459048       -0.9772509366        0.6686156324
  C         6.4297126453        0.0445447982       -1.5584333331
  H         7.1429976981        3.2024863072        1.2993076138
  H         6.2286160660        0.1578504688        0.4053538908
  H         6.4936592982        1.2324477397        0.1372505815
  O         4.0234902842        1.5253260576       -0.1452231145
  H         1.8097083939       -0.4855162089       -0.1590299074
      26
 i =      172, E =       -49.6411694931
  C        -0.0496397723        2.4096250652       -2.6274070830
  C        -2.3677160103        0.9546097020       -3.7782286659
  C        -2.8220339086        1.1922216212       -2.3731248522
  C        -4.0802726627       -0.6168247171       -1.4499923538
  C         1.2343421892       -2.3640158911       -3.5641125622
  H        -3.5176838531        1.0149688501       -2.0535685743
  H         1.4590620091       -2.0803969948       -1.0036894107
  H         0.6748546913        5.3997297441        0.6366879777
  C        -4.5636878565        1.4224903922       -5.6464780525
  C        -1.8932254830       -2.3511266838        0.4215651442
  C        -3.8009108111       -1.9126907340        2.3313855652
  C        -3.4558155793       -0.5788645375        0.3970390396
  H        -4.6555346662       -0.6674359344       -1.0899236939
  H        -5.3417348335       -0.9827123713       -0.4177251402
  H        -5.2161317766       -1.7796514791        0.6764168038
  O         4.0278257306        0.4150596319       -2.0749562553
  O        -0.9749912504       -2.6421309512       -0.1334607598
  C         4.2527777402       -0.2437006796        5.1047224319
  H         4.6072203768       -1.8477719591        7.3702879722
  H         5.9469113761       -0.9830466159        0.6871862947
  C         6.4162136892        0.0363867126       -1.5691195004
  H         7.1231645543        3.1870324219        1.2796374481
  H         6.2144320796        0.1596931780        0.4052312547
  H         6.5019330332        1.2253005902        0.1450714667
  O         4.0226520675        1.5281953326       -0.1413935885
  H         1.7900932914       -0.4566460712       -0.1461469648
      26
 i =      173, E =       -33.0809940798
  C        -0.0535269705        2.3245295332       -2.6345107169
  C        -2.3350668314        1.0685093355       -3.7930336205
  C        -2.7409942085        1.2380879138       -2.4210888988
  C        -4.0199876527       -0.5717304110       -1.4926834280
  C         1.1989639278       -2.2514148626       -3.5013285516
  H        -3.4887594253        0.9919395222       -2.0541707554
  H         1.5831163347       -2.0778650070       -1.0370791837
  H         0.6583212896        5.3516721489        0.6717024680
  C        -4.6287603704        1.6041177419       -5.7503441088
  C        -1.7752364800       -2.2850754988        0.4153553119
  C        -3.7177102742       -1.8138008893        2.4330745383
  C        -3.4334892484       -0.5378172649        0.3081270226
  H        -4.6507201086       -0.6707496127       -1.0808798976
  H        -5.3631083918       -0.9367824164       -0.3685747332
  H        -5.1990245440       -1.7891524959        0.7112698004
  O         4.0204348303        0.4101394828       -2.0927806167
  O        -0.9658655618       -2.6233890869       -0.1551751547
  C         4.4165881435        0.0062993204        5.1439298294
  H         4.6096419502       -1.7876875923        7.3740887341
  H         6.0061643040       -1.0317365021        0.7275263720
  C         6.4461817188        0.0929922085       -1.6615182603
  H         7.0523095095        3.1187816593        1.2137461519
  H         6.1714494511        0.1319950220        0.4045499518
  H         6.5187486410        1.2140104434        0.1534895034
  O         4.0265966872        1.5381580392       -0.1416882453
  H         1.7729516585       -0.3797779872       -0.1592752971
      26
 i =      174, E =       -32.6561771764
  C        -0.0714488610        2.3471011376       -2.6534012988
  C        -2.3661180525        1.0432991730       -3.7994653202
  C        -2.7705546856        1.2279378153       -2.4115117034
  C        -4.0436802523       -0.5907643922       -1.4780751542
  C         1.2185367194       -2.3152758977       -3.4811478308
  H        -3.5018292876        0.9916608703       -2.0569187282
  H         1.5398309871       -2.0791166979       -1.0275127505
  H         0.6540185052        5.3741902384        0.6606017916
  C        -4.6098320098        1.5334494030       -5.7338280213
  C        -1.8054766965       -2.2931254560        0.4124633056
  C        -3.7534250103       -1.8380878262        2.4038038495
  C        -3.4339748970       -0.5505087785        0.3421359149
  H        -4.6441041383       -0.6755139200       -1.0859535797
  H        -5.3497337862       -0.9580602609       -0.3795906429
  H        -5.2022284280       -1.7793405799        0.7064238184
  O         4.0249764823        0.4135554325       -2.0852645315
  O        -0.9679683172       -2.6297042269       -0.1493265508
  C         4.3713283067       -0.0589938511        5.1436812284
  H         4.6113953570       -1.8119782084        7.3615975271
  H         6.0036034733       -1.0254637159        0.7185849314
  C         6.4409661361        0.0728860367       -1.6276906621
  H         7.0741719811        3.1387107516        1.2293099444
  H         6.1785336743        0.1306611261        0.4031425959
  H         6.5102948584        1.2137387825        0.1559821194
  O         4.0263884289        1.5358961656       -0.1440467548
  H         1.7876720896       -0.4013364740       -0.1628682168
      26
 i =      175, E =        -4.7762998499
  C        -0.1229773269        2.4304436055       -2.7092941885
  C        -2.4676632089        0.9492257461       -3.8142726779
  C        -2.8720791814        1.1920102887       -2.3725321590
  C        -4.1223215299       -0.6547875629       -1.4257775464
  C         1.2884251351       -2.5386195301       -3.4186898289
  H        -3.5486726526        0.9922161998       -2.0664060429
  H         1.3859258626       -2.0817886352       -0.9914020955
  H         0.6476813139        5.4551960476        0.6205437382
  C        -4.5451688505        1.2834494030       -5.6700473892
  C        -1.9152336574       -2.3311234138        0.4056001946
  C        -3.8748947865       -1.9240609909        2.2964522885
  C        -3.4351091225       -0.5929042132        0.4642154304
  H        -4.6208187420       -0.6929041435       -1.1030578036
  H        -5.3039197560       -1.0300684693       -0.4227227191
  H        -5.2130931747       -1.7494811590        0.6877642866
  O         4.0406314003        0.4254970801       -2.0587428352
  O        -0.9759384768       -2.6525534902       -0.1277302553
  C         4.2005782600       -0.2993302519        5.1406033316
  H         4.6185317121       -1.8969029307        7.3227439947
  H         5.9863009181       -1.0008289325        0.6835542603
  C         6.4236612334        0.0048022500       -1.5071466499
  H         7.1554280500        3.2141907713        1.2867313527
  H         6.2078460605        0.1268480065        0.4005067965
  H         6.4813665051        1.2174970354        0.1632356939
  O         4.0255353766        1.5274793422       -0.1510692757
  H         1.8417422903       -0.4824136612       -0.1705345119
      26
 i =      176, E =       -29.3129908198
  C        -0.0842349491        2.3884495759       -2.6527572033
  C        -2.4601693831        0.9311860063       -3.7980376147
  C        -2.8653436450        1.1888951650       -2.3701702999
  C        -4.1139956936       -0.6652696483       -1.4429116376
  C         1.2534919430       -2.5054200526       -3.4673552273
  H        -3.5369893947        0.9857133565       -2.0550575540
  H         1.4004804344       -2.0851514362       -1.0087770305
  H         0.6735382666        5.4064157047        0.6308556398
  C        -4.5526285880        1.3106279272       -5.6740923111
  C        -1.9144639561       -2.3300201776        0.4069355989
  C        -3.8640896490       -1.8788862293        2.3200925329
  C        -3.4540888432       -0.5902084222        0.4271407627
  H        -4.6190882903       -0.6943138679       -1.0950984410
  H        -5.3104873390       -1.0238254193       -0.4143487696
  H        -5.2218515508       -1.7631798477        0.6870232843
  O         4.0377304145        0.4220803448       -2.0645521182
  O        -0.9698806317       -2.6462375050       -0.1324972466
  C         4.2083309974       -0.2585137746        5.1779484340
  H         4.6040884253       -1.8850028426        7.3305016579
  H         5.9829005059       -1.0016620572        0.6888134764
  C         6.4007785995       -0.0061520620       -1.5405340135
  H         7.1520977065        3.2031121738        1.2734202247
  H         6.1991365944        0.1164194252        0.3926036723
  H         6.4863329222        1.2338238743        0.1683400815
  O         4.0249990832        1.5318242375       -0.1447041312
  H         1.8231712779       -0.4630706045       -0.1564755768
      26
 i =      177, E =       -49.0808606842
  C         0.0582600458        2.2605316799       -2.4802261970
  C        -2.3694481383        0.9551633128       -3.7373598689
  C        -2.7635262746        1.2055021229       -2.3804967323
  C        -4.0214853749       -0.6348352393       -1.5164063926
  C         1.1537686620       -2.2861127320       -3.5833867267
  H        -3.4818562041        0.9576226505       -2.0320771919
  H         1.5351884398       -2.0839850415       -1.0801742370
  H         0.7411470920        5.2506415203        0.6824236109
  C        -4.6120819732        1.4989034902       -5.7403645563
  C        -1.8174720745       -2.3214927978        0.4196259566
  C        -3.7757315275       -1.7127078934        2.4475106241
  C        -3.4681989563       -0.5377010612        0.2688658650
  H        -4.6232900795       -0.6891981378       -1.0595355711
  H        -5.3576160354       -0.9559115872       -0.3654586469
  H        -5.2308474808       -1.8184225984        0.7042982269
  O         4.0213128128        0.4099912673       -2.0933667180
  O        -0.9533834728       -2.6207201433       -0.1544719739
  C         4.3147874150       -0.0085137746        5.2635317485
  H         4.5687613007       -1.8119118981        7.3631110060
  H         5.9897854001       -1.0289089493        0.7157046718
  C         6.3838309398        0.0232901863       -1.6894669478
  H         7.0986458773        3.1361897998        1.2005972055
  H         6.1651326006        0.0886265175        0.3826925337
  H         6.5133911362        1.2633563896        0.1772165273
  O         4.0246743446        1.5468058044       -0.1251765004
  H         1.7691477174       -0.3846086505       -0.1181070232
      26
 i =      178, E =       -46.5443020370
  C         0.0712889795        2.3070743587       -2.5064835691
  C        -2.3866274693        0.9577682711       -3.7548735665
  C        -2.7740604673        1.1991723978       -2.3833944784
  C        -4.0300907498       -0.6441238514       -1.5142750783
  C         1.1981430317       -2.3779434450       -3.5350893036
  H        -3.4965777148        0.9632251154       -2.0393229535
  H         1.4986416896       -2.0769478265       -1.0692747346
  H         0.7184177577        5.2771371198        0.6885755557
  C        -4.5833313098        1.4530629061       -5.7512823415
  C        -1.8145241007       -2.3414976889        0.4269301521
  C        -3.7723978926       -1.7703135313        2.4187868711
  C        -3.4486254732       -0.5477616513        0.2921276470
  H        -4.6245779162       -0.6835329875       -1.0677235666
  H        -5.3395850184       -0.9669856507       -0.3747458581
  H        -5.2292145165       -1.8100753354        0.7015376934
  O         4.0263443358        0.4176870925       -2.0873134951
  O        -0.9588753237       -2.6328107120       -0.1447335432
  C         4.3035891710       -0.0821648044        5.2278906318
  H         4.5837988255       -1.8272862277        7.3488097852
  H         5.9865081068       -1.0248631890        0.6966538850
  C         6.4014027723        0.0125577130       -1.6687472807
  H         7.1062447321        3.1575705400        1.2243398178
  H         6.1776184458        0.0872252776        0.3872869285
  H         6.5036425138        1.2459294316        0.1746558351
  O         4.0256221138        1.5414085598       -0.1310149049
  H         1.7973787819       -0.4230240968       -0.1293833814
      26
 i =      179, E =       -33.6927916099
  C         0.0778937651        2.4693999686       -2.6184672478
  C        -2.4033013548        0.9663382928       -3.8192254940
  C        -2.8002595931        1.1820467986       -2.3970349452
  C        -4.0434680684       -0.6614674628       -1.5004190767
  C         1.3353050993       -2.5760796819       -3.4062743295
  H        -3.5324632299        0.9871201679       -2.0621922662
  H         1.4083944008       -2.0640985013       -1.0212398514
  H         0.6363128462        5.3656510342        0.6842565118
  C        -4.4902369837        1.3611820046       -5.7514530726
  C        -1.8193882591       -2.4018789833        0.4286132298
  C        -3.7587626948       -1.9858959471        2.3055115821
  C        -3.3908212725       -0.5887950433        0.3671778883
  H        -4.6411351119       -0.6656882431       -1.0971877994
  H        -5.3033779505       -1.0067131047       -0.4093068126
  H        -5.2126646328       -1.7682315405        0.6770459319
  O         4.0419568570        0.4362414864       -2.0677904031
  O        -0.9773365189       -2.6650866436       -0.1199884949
  C         4.3367662399       -0.3321648044        5.0856506161
  H         4.6230150853       -1.8623108734        7.3171821821
  H         5.9738550513       -0.9991342624        0.6501695989
  C         6.4563456367       -0.0219181912       -1.5960890862
  H         7.1159851704        3.2129009364        1.3077089086
  H         6.2204289179        0.1176964533        0.4051171017
  H         6.4817344302        1.1810271436        0.1598399694
  O         4.0256831601        1.5226487110       -0.1496323415
  H         1.8670819111       -0.5188486566       -0.1694867453
      26
 i =      180, E =       -26.0684701304
  C         0.1628823471        2.4434295308       -2.5824285405
  C        -2.3483032036        0.9562556168       -3.7961786327
  C        -2.7697623930        1.2044906154       -2.3850759675
  C        -3.9973435082       -0.6299995289       -1.5120169830
  C         1.2674337661       -2.4971982686       -3.4397668132
  H        -3.5135181277        0.9785464882       -2.0504074172
  H         1.4556708708       -2.0635365190       -1.0387854555
  H         0.6810216697        5.3293100348        0.6880761056
  C        -4.5347965246        1.4108392904       -5.7525982656
  C        -1.7969538942       -2.3950653499        0.4303842658
  C        -3.7312791307       -1.9644027170        2.3562122679
  C        -3.3880477294       -0.5460059253        0.3376200230
  H        -4.6310373942       -0.6690926203       -1.0873787164
  H        -5.3308478530       -0.9949497764       -0.3961641009
  H        -5.2229205189       -1.7826762277        0.6841349668
  O         4.0347735232        0.4263378361       -2.0754765026
  O        -0.9722941249       -2.6527239545       -0.1258005464
  C         4.3627879043       -0.2795227978        5.1091361017
  H         4.6068889096       -1.8264007315        7.3494386479
  H         5.9763255510       -1.0070553654        0.6559109666
  C         6.4552639604        0.0081011475       -1.6219798505
  H         7.0970025574        3.1901114238        1.2829001607
  H         6.1990474222        0.1082263869        0.4075032634
  H         6.4899626538        1.1983981368        0.1564119836
  O         4.0266931250        1.5283230860       -0.1430902173
  H         1.8415585426       -0.4777234088       -0.1613968990
      26
 i =      181, E =       -48.0859278328
  C         0.1549547510        2.2598048970       -2.5377584237
  C        -2.2942084854        0.9436178231       -3.7417574018
  C        -2.7745402707        1.2629206179       -2.3509095548
  C        -3.9826403455       -0.5818913304       -1.4929610132
  C         1.0174337661       -2.3350414308       -3.5906151864
  H        -3.4731164152        0.9749332811       -2.0114711127
  H         1.5912041872       -2.0819830913       -1.0514297128
  H         0.7982608203        5.2681054123        0.6862200952
  C        -4.7154168595        1.5052367109       -5.7096886183
  C        -1.7993466969       -2.3041697857        0.4275296737
  C        -3.7202866787       -1.8309241829        2.4916391864
  C        -3.4703904380       -0.4794512143        0.2968940834
  H        -4.5857567736       -0.6976646645       -1.0667499245
  H        -5.3958869833       -0.9583180036       -0.3618173176
  H        -5.2391737185       -1.8282416089        0.7216804174
  O         4.0121009055        0.3907470833       -2.0990119822
  O        -0.9515553832       -2.5947388074       -0.1621405418
  C         4.3841359214       -0.0450525791        5.2414037447
  H         4.5734892145       -1.7379899396        7.4672845478
  H         5.9934223876       -1.0296077723        0.7224159544
  C         6.3789351297        0.0763275670       -1.6613415782
  H         7.0666410572        3.1264695525        1.1992489917
  H         6.1248597787        0.0739283726        0.3964240154
  H         6.5252560436        1.2961342490        0.1559517100
  O         4.0270929858        1.5476539750       -0.1251933478
  H         1.7271881572       -0.3193081152       -0.1211784539
      26
 i =      182, E =       -21.9332230195
  C         0.1085805042        2.3959591834       -2.6299493887
  C        -2.3609019120        0.9577107155       -3.7945226519
  C        -2.8112927678        1.2316213868       -2.3665524335
  C        -4.0218670073       -0.6170901310       -1.4826592731
  C         1.1480365571       -2.5230512905       -3.4744105440
  H        -3.5089911217        0.9854527272       -2.0325757934
  H         1.4862390711       -2.0656560309       -1.0124986352
  H         0.7068617513        5.3425404616        0.6821630394
  C        -4.6051723020        1.3995651757       -5.7250736328
  C        -1.8291740133       -2.3601323068        0.4261022384
  C        -3.7549279795       -1.9725383312        2.3909196754
  C        -3.4270740381       -0.5278623087        0.3595016426
  H        -4.6020930739       -0.6821263266       -1.0902425812
  H        -5.3444631892       -0.9905355087       -0.4035986691
  H        -5.2272230280       -1.7919005511        0.6979091274
  O         4.0265679979        0.4141506739       -2.0810093423
  O        -0.9679528699       -2.6316350932       -0.1365603786
  C         4.3512675099       -0.2565411643        5.1408975137
  H         4.6018640158       -1.8081963938        7.4021532266
  H         5.9806344574       -1.0191296563        0.6761862042
  C         6.4211761131        0.0353306363       -1.5993484231
  H         7.0906560816        3.1757774734        1.2690574749
  H         6.1723474895        0.0980135230        0.4045511665
  H         6.4992682430        1.2387349050        0.1561061675
  O         4.0283554118        1.5316294961       -0.1413899328
  H         1.8021651725       -0.4353785693       -0.1577949798
      26
 i =      183, E =       -26.3161734645
  C         0.1326155615        2.3905742587       -2.6132700359
  C        -2.3619419645        0.9627922591       -3.7890696982
  C        -2.7933859758        1.2200646714       -2.3789416711
  C        -4.0112363987       -0.6231213128       -1.4961818615
  C         1.2324656148       -2.5279460103       -3.4872438354
  H        -3.5063498909        0.9706955518       -2.0472069551
  H         1.4768794397       -2.0795782317       -1.0228679252
  H         0.6967929060        5.3232544694        0.6844049586
  C        -4.5567708378        1.4020194348       -5.7442303904
  C        -1.8049990545       -2.3667510069        0.4148675732
  C        -3.7452751972       -1.9569770828        2.3654199225
  C        -3.4215030392       -0.5376400135        0.3413103606
  H        -4.6107620191       -0.6836710610       -1.0817078855
  H        -5.3389949966       -0.9899502358       -0.4157298942
  H        -5.2252436024       -1.7899111421        0.6856549290
  O         4.0287257023        0.4199226174       -2.0777259117
  O        -0.9689450290       -2.6392232139       -0.1352383707
  C         4.3294009730       -0.2681665858        5.1236640007
  H         4.5922817147       -1.8179005402        7.3640203628
  H         5.9835547594       -1.0123809154        0.6701267193
  C         6.4264725037        0.0241005548       -1.6208204791
  H         7.1035194026        3.1939891771        1.2763675287
  H         6.1842689547        0.1051537856        0.3977499554
  H         6.5042580548        1.2227450275        0.1618407708
  O         4.0282255208        1.5324827184       -0.1417862418
  H         1.8151855843       -0.4478459338       -0.1543664114
      26
 i =      184, E =       -88.8224085668
  C         0.1754632296        2.3922444451       -2.6188463550
  C        -2.3325870664        0.9575043193       -3.7628764541
  C        -2.7601964151        1.2211237165       -2.3612045556
  C        -3.9714535373       -0.6048092775       -1.4788471662
  C         1.3018921112       -2.4671204227       -3.4662611833
  H        -3.5058102962        0.9524581954       -2.0584211285
  H         1.4816370894       -2.0933717195       -1.0086509021
  H         0.6968821664        5.3351186805        0.6786164963
  C        -4.5564724432        1.4155664655       -5.7156572313
  C        -1.7916449728       -2.3594769700        0.4062717432
  C        -3.7337944126       -1.9505100036        2.3505590108
  C        -3.3962962684       -0.5075388844        0.3667269160
  H        -4.6127900623       -0.6993783108       -1.0775333197
  H        -5.3527229283       -0.9943196997       -0.4192296406
  H        -5.2228660753       -1.7868182334        0.6828247424
  O         4.0320492295        0.4224385161       -2.0707084021
  O        -0.9713282281       -2.6414960149       -0.1364416973
  C         4.2717910618       -0.2978851292        5.1050565919
  H         4.5879043751       -1.8441560051        7.3414463824
  H         5.9970113986       -1.0032832902        0.6771387766
  C         6.4436368392        0.0367032536       -1.5981556172
  H         7.1302834021        3.2133141632        1.2636982799
  H         6.1897116413        0.1097101869        0.4035750351
  H         6.5130286737        1.2122056135        0.1669045502
  O         4.0277930700        1.5323126616       -0.1416395245
  H         1.8370097924       -0.4345049607       -0.1473240470
      26
 i =      185, E =       -58.3045166440
  C         0.1541263178        2.3892401280       -2.6457680337
  C        -2.3220811716        0.9656758654       -3.7615534565
  C        -2.7529186125        1.2430887295       -2.3536359271
  C        -3.9749686234       -0.5980861985       -1.4612116698
  C         1.2623316646       -2.3976759661       -3.4444282724
  H        -3.5086862611        0.9520404810       -2.0489009482
  H         1.4905737493       -2.0890655525       -0.9895420487
  H         0.7006496855        5.3601420728        0.6746985870
  C        -4.6029488619        1.4458135471       -5.7075768685
  C        -1.8170152877       -2.3400280720        0.4092062952
  C        -3.7450181808       -1.9593104222        2.3748710891
  C        -3.3939667298       -0.4743495427        0.3747470558
  H        -4.5996320598       -0.6948093049       -1.0782566079
  H        -5.3470042366       -1.0004811205       -0.4255644327
  H        -5.2247601951       -1.7856382300        0.6989267154
  O         4.0288751024        0.4180234440       -2.0721712269
  O        -0.9720506006       -2.6361142530       -0.1382599587
  C         4.2384469363       -0.2871345412        5.1091684846
  H         4.5801385663       -1.8355703723        7.3457218723
  H         6.0034308658       -1.0176974721        0.6786935848
  C         6.4469941329        0.0710270436       -1.5918188838
  H         7.1229044759        3.1990277812        1.2442267295
  H         6.1724823933        0.1026435665        0.4144196846
  H         6.5090933750        1.2170596840        0.1642979726
  O         4.0295185424        1.5334245927       -0.1396780295
  H         1.8280097026       -0.4034688241       -0.1440295608
      26
 i =      186, E =       -39.6228597143
  C         0.1435241843        2.3716905793       -2.6677443026
  C        -2.3099196794        0.9830087146       -3.7716668828
  C        -2.7438763437        1.2652559400       -2.3568709052
  C        -3.9739114814       -0.5827910280       -1.4660350882
  C         1.1959320483       -2.3767351915       -3.4455299332
  H        -3.5031852279        0.9685478773       -2.0355383532
  H         1.5229817992       -2.0823308558       -0.9770416925
  H         0.7141601738        5.3748429732        0.6701205102
  C        -4.6364552989        1.5207568915       -5.7373859848
  C        -1.8264390032       -2.3330692295        0.4242051517
  C        -3.7255307766       -1.9886143650        2.4096441946
  C        -3.3973790282       -0.4518976835        0.3673075737
  H        -4.5892853919       -0.6877240659       -1.0933203982
  H        -5.3433161608       -1.0011172973       -0.4230185842
  H        -5.2223051183       -1.7870132868        0.7105144271
  O         4.0244993532        0.4142831428       -2.0770584175
  O        -0.9730836477       -2.6338846172       -0.1384794994
  C         4.2889890538       -0.2587607621        5.1077371878
  H         4.5936654176       -1.8043781383        7.3823973440
  H         6.0109523946       -1.0278764956        0.6789492455
  C         6.4483389184        0.1040721293       -1.6002046233
  H         7.0971715409        3.1674101983        1.2318239784
  H         6.1499392326        0.0911466501        0.4288011899
  H         6.5047892436        1.2265383165        0.1524899783
  O         4.0317074046        1.5359750911       -0.1367153095
  H         1.8035181500       -0.3738681733       -0.1413924303
      26
 i =      187, E =       -15.8377164344
  C         0.1285936513        2.3727284652       -2.6926488911
  C        -2.3070461734        0.9988359800       -3.7899269341
  C        -2.7409787751        1.2808204350       -2.3577217365
  C        -3.9860061512       -0.5813938016       -1.4695803806
  C         1.1639176333       -2.3838223921       -3.4192856964
  H        -3.5101967779        0.9876369448       -2.0276136543
  H         1.5351781524       -2.0778076740       -0.9658308985
  H         0.7173009292        5.4164139446        0.6680189536
  C        -4.6418329636        1.5374748214       -5.7588513111
  C        -1.8314763702       -2.3592020516        0.4334067374
  C        -3.7179275755       -2.0437699947        2.3863928204
  C        -3.3875129063       -0.4529183524        0.3779045772
  H        -4.5804960108       -0.6829943335       -1.1171712884
  H        -5.3209476928       -1.0160216190       -0.4251160714
  H        -5.2054130868       -1.7870694647        0.7198138791
  O         4.0255545303        0.4161661664       -2.0793932447
  O        -0.9767991405       -2.6404003976       -0.1367404319
  C         4.3318521250       -0.2764826826        5.0825448262
  H         4.6141128964       -1.7803960136        7.4176149986
  H         6.0142582452       -1.0334830702        0.6713717707
  C         6.4595789007        0.1092094071       -1.5939886249
  H         7.0854376880        3.1572046548        1.2305940534
  H         6.1455191956        0.0779989595        0.4475982032
  H         6.4941655013        1.2244949316        0.1437035652
  O         4.0300787175        1.5357506119       -0.1360797134
  H         1.8004683672       -0.3693315577       -0.1363092624
      26
 i =      188, E =       -17.5928200644
  C         0.1453525140        2.3755137913       -2.6591244075
  C        -2.3050257083        0.9864971208       -3.7801088875
  C        -2.7301264922        1.2609306079       -2.3564259451
  C        -3.9736261340       -0.5886053548       -1.4754580987
  C         1.2173384074       -2.3399074541       -3.4294916562
  H        -3.5074274313        0.9742403057       -2.0403942632
  H         1.5162142017       -2.0845586646       -0.9816329946
  H         0.7102189165        5.4075861675        0.6720295415
  C        -4.6187843342        1.5127059196       -5.7405050425
  C        -1.8211713139       -2.3578412278        0.4200043694
  C        -3.7316691733       -2.0020612479        2.3666481628
  C        -3.3727214706       -0.4576078388        0.3718212885
  H        -4.5923551856       -0.6908476395       -1.1135280206
  H        -5.3280162242       -1.0124159272       -0.4230975287
  H        -5.2073487482       -1.7885293013        0.7117184854
  O         4.0285965353        0.4198925548       -2.0777718117
  O        -0.9769316211       -2.6442646709       -0.1362722130
  C         4.3024404791       -0.2813826247        5.0939754912
  H         4.6027938700       -1.8120399825        7.3831809494
  H         6.0148351581       -1.0243569431        0.6729253815
  C         6.4691943582        0.0918111110       -1.5973899048
  H         7.1078190997        3.1745618149        1.2296972246
  H         6.1620713516        0.0825957000        0.4393865696
  H         6.4958392996        1.2158580068        0.1519744133
  O         4.0283818311        1.5344497051       -0.1359459194
  H         1.8177013760       -0.3887580127       -0.1317927015
      26
 i =      189, E =       -16.0851508104
  C         0.1328397865        2.3748283026       -2.5797308492
  C        -2.3481871289        0.9925247765       -3.7570038375
  C        -2.7405070618        1.2274308506       -2.3701763219
  C        -3.9934042704       -0.6163992928       -1.4905949845
  C         1.2614163235       -2.3366096942       -3.4792393780
  H        -3.4912998466        0.9554526737       -2.0374877399
  H         1.5232050282       -2.1004854447       -1.0214563285
  H         0.6931138493        5.3359305485        0.7004853380
  C        -4.5369594356        1.5365582912       -5.7566400587
  C        -1.8191863114       -2.3392352674        0.3930675009
  C        -3.7456720016       -1.9117886394        2.3808346460
  C        -3.3923944527       -0.4855949941        0.3229384752
  H        -4.6099596786       -0.6887491615       -1.0986896209
  H        -5.3218955704       -0.9808005578       -0.4175457904
  H        -5.2061882850       -1.7933111708        0.6842822014
  O         4.0257804168        0.4219451431       -2.0842832965
  O        -0.9710669586       -2.6425302055       -0.1404445759
  C         4.3074759378       -0.2258825098        5.1285427713
  H         4.5810873790       -1.8317827691        7.3556608613
  H         6.0022285402       -1.0224712684        0.6783847774
  C         6.4462669664        0.0489438599       -1.6345083720
  H         7.1090921129        3.1794077613        1.2272862579
  H         6.1742039809        0.1027785221        0.4168166537
  H         6.5118856583        1.2106074412        0.1759958431
  O         4.0274734998        1.5374668944       -0.1350500184
  H         1.8055228989       -0.4224607485       -0.1378980240
      26
 i =      190, E =       -23.4361207850
  C         0.1460813793        2.3922727957       -2.5545201224
  C        -2.3487447874        0.9854417770       -3.7552794290
  C        -2.7473933592        1.2240891699       -2.3802188524
  C        -3.9885359336       -0.6080972063       -1.4990025923
  C         1.2711865802       -2.3500244941       -3.4824655062
  H        -3.4820412558        0.9595527345       -2.0359704718
  H         1.5219328069       -2.1022179085       -1.0394963091
  H         0.6877453695        5.3046061550        0.7093221921
  C        -4.5396572234        1.5465068055       -5.7271087616
  C        -1.8190666577       -2.2993589715        0.3742785413
  C        -3.7651027618       -1.8073274824        2.3621323362
  C        -3.3908517686       -0.4735459832        0.3057050112
  H        -4.6104564274       -0.6912211357       -1.0935662599
  H        -5.3329514619       -0.9675561839       -0.4061305313
  H        -5.2069333744       -1.7916279973        0.6830205131
  O         4.0267114802        0.4167465377       -2.0878322117
  O        -0.9649232651       -2.6341987178       -0.1453159914
  C         4.2903077116       -0.1648460045        5.1704759496
  H         4.5745396719       -1.8229797222        7.3583211251
  H         6.0018754471       -1.0188080405        0.6867705778
  C         6.4445777652        0.0512286153       -1.6499618138
  H         7.1031270696        3.1818359510        1.2164405188
  H         6.1716451050        0.1050227022        0.4142782912
  H         6.5250189660        1.2341122149        0.1739707489
  O         4.0271709763        1.5383493916       -0.1354051380
  H         1.7975609501       -0.4293929565       -0.1420922226
      26
 i =      191, E =       -18.1326799874
  C         0.2028183874        2.4112928668       -2.5585568727
  C        -2.3283122358        1.0104982717       -3.7441987616
  C        -2.7037685740        1.2561122450       -2.4095677369
  C        -3.9617272096       -0.5825475154       -1.5157699971
  C         1.2813372853       -2.2480358448       -3.4274692039
  H        -3.4684223321        0.9560583376       -2.0231507339
  H         1.5458592157       -2.1070264078       -1.0418811621
  H         0.6942742096        5.2666512747        0.7002094905
  C        -4.5502464258        1.6137719752       -5.7001822936
  C        -1.8112305376       -2.2243565905        0.3468360379
  C        -3.7852197416       -1.6472738116        2.3542821219
  C        -3.3705356670       -0.4075543156        0.2542463860
  H        -4.6019959461       -0.7057935127       -1.0945265649
  H        -5.3334153250       -0.9514082879       -0.3927231902
  H        -5.2058853640       -1.7945291554        0.7020490841
  O         4.0284585741        0.4099694448       -2.0911334752
  O        -0.9544739159       -2.6240600309       -0.1552035491
  C         4.2326232373       -0.0470725318        5.2344577185
  H         4.5588757110       -1.8058749089        7.3505604265
  H         6.0152908091       -1.0242559074        0.6931393996
  C         6.4574465887        0.0949651691       -1.7034146394
  H         7.0897371519        3.1677707986        1.1772629914
  H         6.1563522972        0.0957486613        0.4219734688
  H         6.5412864706        1.2658194417        0.1734043840
  O         4.0284123644        1.5431269427       -0.1343214842
  H         1.7930123448       -0.4020362438       -0.1387805402
      26
 i =      192, E =       -27.9481068460
  C         0.1820508155        2.4194461266       -2.5907321436
  C        -2.3306382367        1.0037327389       -3.7596151926
  C        -2.7155947148        1.2490886880       -2.4041865220
  C        -3.9736245717       -0.5962634340       -1.5010357076
  C         1.2874246942       -2.2875693682       -3.4312942741
  H        -3.4804383169        0.9668038547       -2.0306679801
  H         1.5249710803       -2.1013413100       -1.0255501313
  H         0.6870972232        5.3079929959        0.6841162234
  C        -4.5427220879        1.5700908777       -5.6994047891
  C        -1.8108529524       -2.2413704137        0.3586339420
  C        -3.7683262577       -1.7316886270        2.3475113004
  C        -3.3672356595       -0.4361769563        0.2842604679
  H        -4.6042059084       -0.6992045716       -1.1053214729
  H        -5.3303709810       -0.9699145767       -0.4000334903
  H        -5.2020236561       -1.7875068103        0.7004444761
  O         4.0305221076        0.4130888021       -2.0864675115
  O        -0.9608449942       -2.6305645790       -0.1480765490
  C         4.2803559657       -0.1138076788        5.2052992962
  H         4.5748959983       -1.8132200062        7.3607265587
  H         6.0139720482       -1.0143636188        0.6844113421
  C         6.4651121550        0.0797638167       -1.6730772172
  H         7.0929457157        3.1769331919        1.1992097974
  H         6.1619645569        0.0996750619        0.4232545174
  H         6.5299147914        1.2440665819        0.1679669470
  O         4.0274107214        1.5371008997       -0.1366472976
  H         1.7994204200       -0.4055228024       -0.1423416723
      26
 i =      193, E =       -49.6291245063
  C         0.1546482075        2.4362990383       -2.6484416748
  C        -2.3414650822        1.0167338900       -3.7759592156
  C        -2.7239022015        1.2576036526       -2.4082828855
  C        -3.9900489835       -0.6017292058       -1.4888119082
  C         1.2791332061       -2.3389309664       -3.4367632376
  H        -3.4876050786        0.9771658718       -2.0329782171
  H         1.5246267249       -2.0944814896       -1.0053113937
  H         0.6738403054        5.3339836302        0.6719714812
  C        -4.5414702423        1.5347200030       -5.6942869817
  C        -1.8113312728       -2.2191829588        0.3609117548
  C        -3.7487908179       -1.7907901511        2.3314877067
  C        -3.3684621430       -0.4468115877        0.2962059737
  H        -4.6003364213       -0.7010905285       -1.1211470161
  H        -5.3306903437       -0.9797452593       -0.4037731766
  H        -5.1967073356       -1.7834047477        0.7057463548
  O         4.0319398113        0.4124165300       -2.0839649538
  O        -0.9657730862       -2.6340405958       -0.1418866445
  C         4.3162381037       -0.1653490472        5.1866763482
  H         4.5911089001       -1.8185856520        7.3751175177
  H         6.0220220659       -1.0080866394        0.6777863423
  C         6.4698187289        0.0827231045       -1.6626729176
  H         7.0888544473        3.1875912194        1.2123491505
  H         6.1629015955        0.0965339260        0.4253661584
  H         6.5259005951        1.2336075922        0.1668095489
  O         4.0268897042        1.5334995465       -0.1397360511
  H         1.8008560141       -0.3977323356       -0.1458743892
      26
 i =      194, E =       -47.3598050747
  C         0.0579796167        2.4840180446       -2.8259273756
  C        -2.3871500740        1.0487335753       -3.8308812123
  C        -2.7748251444        1.2788789479       -2.4093107872
  C        -4.0685217618       -0.6283757303       -1.4426654355
  C         1.1981896856       -2.5648691155       -3.4871520403
  H        -3.5100052952        1.0235894351       -2.0447176215
  H         1.5199036011       -2.0694923454       -0.9353809389
  H         0.6374597939        5.4336648396        0.6294240685
  C        -4.5419557139        1.4188546575       -5.6832648982
  C        -1.8182058051       -2.1748367459        0.3941565239
  C        -3.6721631038       -2.0407901511        2.2850290418
  C        -3.3968989018       -0.5080155434        0.3521040852
  H        -4.5926939443       -0.6989266798       -1.1842468280
  H        -5.3311717045       -1.0161771918       -0.4104873092
  H        -5.1874599634       -1.7682715985        0.7225998062
  O         4.0345423550        0.4107411358       -2.0750316737
  O        -0.9858529651       -2.6485906620       -0.1179622603
  C         4.4583431917       -0.3509984427        5.0980077321
  H         4.6454788062       -1.8271418053        7.4374071171
  H         6.0408224673       -0.9810485436        0.6636752563
  C         6.4661432797        0.0792157640       -1.6123301876
  H         7.0752659510        3.2130235866        1.2655652643
  H         6.1659539736        0.0896124766        0.4318931145
  H         6.5050046271        1.2027118511        0.1576183357
  O         4.0232085093        1.5224087347       -0.1481804611
  H         1.7930212673       -0.3707995165       -0.1520887515
      26
 i =      195, E =       -19.6668993770
  C         0.1186437126        2.4579890738       -2.7948745538
  C        -2.3572184147        1.0354111110       -3.8195581032
  C        -2.7515103175        1.2815424731       -2.4040208739
  C        -4.0271857557       -0.6055020985       -1.4561457090
  C         1.2059338453       -2.5081676945       -3.4537613483
  H        -3.5062282442        1.0014021728       -2.0433251253
  H         1.5225838605       -2.0705854282       -0.9523056600
  H         0.6620695293        5.4259026936        0.6432897025
  C        -4.5705915960        1.4625215193       -5.7093792062
  C        -1.8149991982       -2.2114986978        0.3893671629
  C        -3.6923033431       -2.0315893937        2.3125207027
  C        -3.3767692979       -0.4697423656        0.3448624719
  H        -4.5904464687       -0.6980105957       -1.1635578565
  H        -5.3342153628       -1.0142015568       -0.4180236849
  H        -5.1962565372       -1.7736058606        0.7191429686
  O         4.0325748916        0.4132929744       -2.0757411836
  O        -0.9830521865       -2.6440268463       -0.1256766084
  C         4.4157679987       -0.3370152270        5.1057944829
  H         4.6212462815       -1.8270686420        7.4127952747
  H         6.0375365229       -0.9906647642        0.6655315018
  C         6.4767835967        0.0983588003       -1.6196020351
  H         7.0872688725        3.2044348629        1.2485831517
  H         6.1650122900        0.0878093282        0.4327443594
  H         6.5051240804        1.2075020513        0.1569300706
  O         4.0265986213        1.5255521672       -0.1469066303
  H         1.8038302334       -0.3690951967       -0.1523961792
      26
 i =      196, E =       -35.6508577350
  C         0.3045552497        2.3630396621       -2.6385181685
  C        -2.2744817226        0.9784493092       -3.7615454735
  C        -2.6812867901        1.2693211582       -2.3852202742
  C        -3.9052617792       -0.5604319044       -1.5019961793
  C         1.2389317819       -2.2581676945       -3.3791976859
  H        -3.4854770753        0.9314192956       -2.0301628399
  H         1.5299823038       -2.0870311817       -1.0211093871
  H         0.7333903293        5.3498954008        0.6988166548
  C        -4.6341104167        1.5965011918       -5.7496432211
  C        -1.7979699116       -2.3061207621        0.3715135012
  C        -3.7632360171       -1.9020676047        2.4024886017
  C        -3.3306203470       -0.3656769568        0.2947953217
  H        -4.5867903909       -0.6936238688       -1.0834499850
  H        -5.3443293252       -0.9882792738       -0.4225057317
  H        -5.2207423805       -1.8020528721        0.7069130392
  O         4.0270127857        0.4192801348       -2.0831836046
  O        -0.9659342471       -2.6245689885       -0.1545705221
  C         4.2664264483       -0.2219663882        5.1669419757
  H         4.5387009975       -1.8253740727        7.3385043826
  H         6.0205630654       -1.0197349153        0.6799501961
  C         6.4881651042        0.1256563225       -1.6634403306
  H         7.1200570276        3.1717466443        1.1868600826
  H         6.1605193338        0.0849865670        0.4292605870
  H         6.5175533124        1.2343656395        0.1582081135
  O         4.0345591467        1.5372249043       -0.1401878424
  H         1.8270706212       -0.3719259168       -0.1437775216
      26
 i =      197, E =       -50.4009690307
  C         0.2835829567        2.3960149046       -2.6037479484
  C        -2.3085495290        0.9874721380       -3.7468728365
  C        -2.6831961955        1.2384641315       -2.3948636005
  C        -3.9242681252       -0.5855827589       -1.5136968832
  C         1.2953939867       -2.3446917331       -3.4046722274
  H        -3.4686194876        0.9311421762       -2.0363573164
  H         1.5225932720       -2.0982439817       -1.0446593791
  H         0.7057595640        5.3045754332        0.6951685769
  C        -4.5512557438        1.5792842364       -5.7656039682
  C        -1.7878526132       -2.3116118327        0.3750031458
  C        -3.7847004653       -1.8480385552        2.3915189578
  C        -3.3374881421       -0.4087874590        0.2734800372
  H        -4.6117457166       -0.6875494419       -1.0808536899
  H        -5.3390595373       -0.9760376930       -0.4018493137
  H        -5.2154613404       -1.7878009609        0.6904239818
  O         4.0302234078        0.4209667093       -2.0830803117
  O        -0.9651804006       -2.6326650679       -0.1474699103
  C         4.2837472871       -0.1942351270        5.1846543100
  H         4.5451282033       -1.8314226733        7.3191623525
  H         6.0111331588       -1.0057247465        0.6785071200
  C         6.4817852577        0.0817625233       -1.6802100263
  H         7.1097102352        3.1729703290        1.1998137226
  H         6.1777061651        0.1033794055        0.4240332610
  H         6.5268444647        1.2233738251        0.1675810995
  O         4.0304609203        1.5394896283       -0.1385177480
  H         1.8264937619       -0.4088843413       -0.1381313663
      26
 i =      198, E =       -43.8701637394
  C         0.1453806908        2.4413826703       -2.7459698287
  C        -2.3671097044        1.0181776711       -3.7853509473
  C        -2.7406568289        1.2393100795       -2.3882973128
  C        -4.0120841870       -0.6259639594       -1.4725586275
  C         1.2345303074       -2.5811757728       -3.4903467874
  H        -3.4796854839        0.9856962198       -2.0393403421
  H         1.5235296603       -2.0802408592       -0.9803160558
  H         0.6568216764        5.3584200747        0.6489555172
  C        -4.5153140715        1.4115422743       -5.7317470587
  C        -1.7850999803       -2.2747157048        0.4187693676
  C        -3.7240832020       -2.0159288532        2.3444265777
  C        -3.3824159503       -0.4982996101        0.3211722601
  H        -4.6106623373       -0.6911957626       -1.1340523821
  H        -5.3428786530       -0.9989469460       -0.3861560973
  H        -5.1958825338       -1.7737241173        0.7022573576
  O         4.0346256450        0.4167755737       -2.0783931283
  O        -0.9785983806       -2.6471914339       -0.1211658432
  C         4.4196137732       -0.3320479542        5.1349313414
  H         4.6228707808       -1.8407559317        7.3949431804
  H         6.0259097468       -0.9788354897        0.6638794361
  C         6.4619397108        0.0481024363       -1.6357244235
  H         7.0812132698        3.1934133560        1.2562569313
  H         6.1844369977        0.0961357095        0.4282113829
  H         6.5175152323        1.2008233821        0.1618013671
  O         4.0222062411        1.5289165590       -0.1429840278
  H         1.8136299258       -0.4046518899       -0.1301796947
      26
 i =      199, E =       -79.7668790819
  C         0.0933278452        2.4224230981       -2.7648159674
  C        -2.3796689019        1.0134995495       -3.7897618102
  C        -2.7680466172        1.2455601269       -2.3695246529
  C        -4.0219794955       -0.6316319087       -1.4559462237
  C         1.2269987583       -2.6331456131       -3.5185250515
  H        -3.4828258113        0.9811506287       -2.0401265196
  H         1.5348258189       -2.0776529993       -0.9646668079
  H         0.6489477298        5.3736166666        0.6447639003
  C        -4.5300405145        1.4158208545       -5.7393995599
  C        -1.8112345601       -2.2826295527        0.4095700345
  C        -3.7158157496       -2.0754784218        2.3162931544
  C        -3.3993547269       -0.5212842320        0.3482324521
  H        -4.5945022118       -0.6944533472       -1.1444868739
  H        -5.3505912327       -1.0028804106       -0.4045206724
  H        -5.1847666830       -1.7749817174        0.6876920312
  O         4.0323913443        0.4164029330       -2.0789074732
  O        -0.9835166914       -2.6477245268       -0.1179382576
  C         4.4109208876       -0.4021824098        5.1008821722
  H         4.6134061703       -1.8386974638        7.4054421506
  H         6.0247696016       -0.9850520875        0.6687130528
  C         6.4525168567        0.0407931670       -1.6106679269
  H         7.0860227025        3.2066067165        1.2718855105
  H         6.1822482810        0.1056589479        0.4177301788
  H         6.5206411726        1.2001553278        0.1736062173
  O         4.0225923681        1.5269236644       -0.1439822740
  H         1.8106425629       -0.3997438149       -0.1319587668
      26
 i =      200, E =       -41.4082754778
  C         0.1869609549        2.3084477389       -2.6816619713
  C        -2.3230687740        0.9811000422       -3.7756531637
  C        -2.7418445743        1.2593367807       -2.3553953028
  C        -3.9464307319       -0.5931911259       -1.4823070011
  C         1.2427951057       -2.4649391134       -3.4677221017
  H        -3.4764254972        0.9323567146       -2.0371775650
  H         1.5513464757       -2.0920421701       -0.9940887792
  H         0.6943097786        5.3731363583        0.6924346526
  C        -4.6195042198        1.5561123452       -5.7612726498
  C        -1.8378773974       -2.3467939850        0.3639198796
  C        -3.7376518521       -2.0269735806        2.3245696955
  C        -3.3781499982       -0.4671930304        0.3306043685
  H        -4.5769383111       -0.7029116901       -1.1171850003
  H        -5.3595077751       -0.9935032737       -0.4342764095
  H        -5.1866069742       -1.7982002956        0.6735280271
  O         4.0266949193        0.4209051874       -2.0846144649
  O        -0.9782036104       -2.6310149518       -0.1394944830
  C         4.2892481783       -0.3893331118        5.1020366545
  H         4.5531549748       -1.8276083268        7.3829687172
  H         6.0123042958       -1.0117800644        0.6909494897
  C         6.4641965731        0.0715516543       -1.6303465105
  H         7.1223999842        3.2017605277        1.2395128462
  H         6.1679838601        0.1117366250        0.4021013397
  H         6.5312829285        1.2219090417        0.1819421573
  O         4.0307727008        1.5315518077       -0.1409495040
  H         1.8217852244       -0.3897987439       -0.1355857781
