      93
 i =        1, E =      -926.0595949089
 Co        -0.0079999932       -1.6969999973       -0.9960002825
  C         1.9690000858       -2.1830003177        1.2419994560
  O        -1.4079999678       -2.5449999548        0.2279999514
  O         1.4189999086       -1.4529997859        2.0860003269
  O        -1.6080000226       -1.0989997744       -2.1130000896
  O         1.5969999983       -2.4049999355        0.0469999918
  C         1.9590002226        0.0239999962       -2.5590001212
  O         1.3860000744       -1.0779996685       -2.3550000384
  O         1.6150000263        1.1519996618       -2.1230001087
 Co         0.0189999938        1.7320000151       -0.9830002727
 Co         0.0050001533       -0.0030002324        1.9820039038
  O         0.0050000408        0.0130000198       -0.0400009068
  C        -1.9580000373        0.0270000130       -2.5480000325
  C        -1.9559999561        2.1870001054        1.2689997263
  C        -1.9459999852       -2.1760002518        1.3149997401
  C         1.9539999942        2.1820002445        1.3379997281
  O        -1.3880000617        1.1299997707       -2.3460000316
  O        -1.4090002654        1.4430002471        2.1039999493
  O         1.4189999869        2.5649999384        0.2519999749
  O        -1.5790000196        2.4289999519        0.0790000684
  O        -1.5590001009       -1.2729998766        2.0810001179
  O         1.5690000990        1.2659999272        2.0870000958
  C         3.1749998652       -0.0190000156       -3.4219999233
  C        -3.1769999598        0.0480000002       -3.4079999691
  C        -3.2020000279        2.8660000554        1.7269999691
  C        -3.1849999957       -2.8950000255        1.7349999623
  C         3.1849999956        2.9020000304        1.7799999587
  C         3.2129999713       -2.8720000407        1.6919999666
  C         3.7439999933        1.1539998390       -3.9029999633
  C         4.8729998757        1.1009999293       -4.6999999101
  C         5.4419999196       -0.1219999991       -5.0169999400
  C         4.8799998747       -1.2929999180       -4.5349999088
  C         3.7509999817       -1.2429998331       -3.7380000082
  H         3.2980000651        2.1009999165       -3.6410000420
  H         5.3149999872        2.0149999651       -5.0729999910
  H         6.3289999713       -0.1619999989       -5.6329999848
  H         5.3289999863       -2.2459999624       -4.7809999958
  H         3.3120000714       -2.1449999195       -3.3380000528
  C        -3.6639999678        1.2449999399       -3.9169999676
  C        -4.8019999547        1.2539999884       -4.7039999610
  C        -5.4549999861        0.0659999996       -4.9919999890
  C        -4.9719999563       -1.1299999866       -4.4879999686
  C        -3.8409999614       -1.1399999401       -3.6919999825
  H        -3.1500000474        2.1639999485       -3.6790000280
  H        -5.1849999923        2.1869999764       -5.0919999952
  H        -6.3449999793        0.0729999997       -5.6049999915
  H        -5.4809999882       -2.0559999766       -4.7139999985
  H        -3.4670000377       -2.0619999542       -3.2740000317
  C         3.7719999846       -3.9149999994        0.9659999807
  C         4.9239999735       -4.5350000068        1.4189999606
  C         5.5300000216       -4.1050000358        2.5879999769
  C         4.9840000854       -3.0510000332        3.3040000440
  C         3.8250000570       -2.4409999977        2.8630000332
  H         3.2970000296       -4.2369999903        0.0520000545
  H         5.3539999944       -5.3519999856        0.8560000146
  H         6.4289999956       -4.5899999972        2.9440000034
  H         5.4600000049       -2.7029999876        4.2100000224
  H         3.3739999147       -1.6319999027        3.4180000555
  C        -3.8480000653       -2.4710000085        2.8810000393
  C        -5.0060000757       -3.1060000363        3.2870000287
  C        -5.5020000105       -4.1780000291        2.5619999763
  C        -4.8449999908       -4.6020000095        1.4169999773
  C        -3.6899999954       -3.9610000153        1.0029999757
  H        -3.4389999265       -1.6449999112        3.4420000494
  H        -5.5210000049       -2.7629999880        4.1740000208
  H        -6.4019999943       -4.6799999966        2.8900000027
  H        -5.2369999947       -5.4329999858        0.8460000129
  H        -3.1730000209       -4.2809999922        0.1100000368
  C        -3.7659999874        3.9139999660        1.0130000216
  C        -4.9199999552        4.5249999677        1.4739999924
  C        -5.5229999700        4.0790000075        2.6389999600
  C        -4.9720000615        3.0200000547        3.3419999888
  C        -3.8110000328        2.4190000535        2.8939999478
  H        -3.2940000367        4.2469999874        0.1010000603
  H        -5.3539999914        5.3459999801        0.9200000174
  H        -6.4229999865        4.5569999927        3.0009999994
  H        -5.4460000012        2.6599999894        4.2450000152
  H        -3.3569999297        1.6059999176        3.4390000501
  C         3.8350000625        2.4670000195        2.9290000271
  C         4.9830000732        3.1030000401        3.3610000236
  C         5.4820000041        4.1870000271        2.6559999730
  C         4.8389999815        4.6219999976        1.5079999792
  C         3.6929999917        3.9800000027        1.0689999838
  H         3.4229999254        1.6309999068        3.4740000489
  H         5.4860000022        2.7519999885        4.2510000171
  H         6.3739999896        4.6909999945        3.0030000010
  H         5.2339999932        5.4619999831        0.9540000155
  H         3.1880000287        4.3079999906        0.1730000498
  F         0.0080000411       -0.0140000774        3.9379981588
  H        -0.4189997661       -3.1440000268       -1.9079999553
  H         0.3839997667       -3.2399999704       -1.7440000455
  H        -0.3749997497        3.2799999743       -1.7190000489
  H         0.4309997504        3.1900000301       -1.8749999502
      93
 i =        2, E =      -921.4918872203
 Co        -0.0080004604       -1.6969988461       -0.9960000966
  C         1.9689999928       -2.1830006919        1.2419985171
  O        -1.4080000189       -2.5449997333        0.2280000394
  O         1.4189998756       -1.4529997095        2.0860003734
  O        -1.6079997445       -1.0989986494       -2.1130001840
  O         1.5970000830       -2.4049997408        0.0470007090
  C         1.9590003017        0.0239999085       -2.5590001866
  O         1.3859999778       -1.0779994889       -2.3549999798
  O         1.6149999907        1.1519995303       -2.1230001264
 Co         0.0189994013        1.7319983026       -0.9830001589
 Co         0.0050001218       -0.0030004006        1.9820023810
  O         0.0050006913        0.0130008728       -0.0399993981
  C        -1.9580002728        0.0270001556       -2.5480002376
  C        -1.9559999750        2.1870004087        1.2689992626
  C        -1.9459999881       -2.1760006281        1.3149993859
  C         1.9540000294        2.1820004779        1.3379995307
  O        -1.3880002196        1.1299985883       -2.3459999331
  O        -1.4090002069        1.4430000199        2.1040000844
  O         1.4189998935        2.5649999420        0.2519997795
  O        -1.5790000514        2.4289998198        0.0790001399
  O        -1.5590001250       -1.2729996869        2.0810001159
  O         1.5690000512        1.2659995320        2.0870002515
  C         3.1749998133       -0.0190000635       -3.4219998779
  C        -3.1769999802        0.0479997730       -3.4079999716
  C        -3.2020000150        2.8660000852        1.7269999275
  C        -3.1849999632       -2.8950000699        1.7349998872
  C         3.1849999487        2.9020000481        1.7799998944
  C         3.2129999394       -2.8720000768        1.6919998945
  C         3.7440000058        1.1539998216       -3.9029999725
  C         4.8729998854        1.1009999010       -4.6999999110
  C         5.4419999010       -0.1220000149       -5.0169999188
  C         4.8799998461       -1.2929999010       -4.5349998810
  C         3.7509999736       -1.2429998172       -3.7380000071
  H         3.2980000346        2.1009999678       -3.6410000193
  H         5.3149999936        2.0149999926       -5.0730000011
  H         6.3289999922       -0.1619999975       -5.6330000032
  H         5.3289999862       -2.2459999679       -4.7809999984
  H         3.3120000817       -2.1449999040       -3.3380000681
  C        -3.6639997899        1.2449995468       -3.9169997876
  C        -4.8019997328        1.2539998614       -4.7039997836
  C        -5.4549998869        0.0659999586       -4.9919999184
  C        -4.9719996622       -1.1299998747       -4.4879997680
  C        -3.8409996280       -1.1399994872       -3.6919998144
  H        -3.1500001519        2.1639998921       -3.6790000955
  H        -5.1849999936        2.1869999669       -5.0919999935
  H        -6.3449999941        0.0730000010       -5.6050000021
  H        -5.4809999821       -2.0559999379       -4.7139999991
  H        -3.4670002034       -2.0619998038       -3.2740001761
  C         3.7719998917       -3.9149999173        0.9659999676
  C         4.9239999177       -4.5349999985        1.4189999032
  C         5.5300000590       -4.1050000683        2.5879999588
  C         4.9840001565       -3.0510000669        3.3040000803
  C         3.8250000660       -2.4410000143        2.8629999998
  H         3.2970000636       -4.2370000057        0.0520000894
  H         5.3540000051       -5.3520000071        0.8560000071
  H         6.4290000471       -4.5900000185        2.9440000219
  H         5.4600000274       -2.7029999628        4.2100000808
  H         3.3739998145       -1.6319997642        3.4180001389
  C        -3.8480001197       -2.4710000336        2.8810000528
  C        -5.0060001495       -3.1060000831        3.2870000436
  C        -5.5020000013       -4.1780000429        2.5619999383
  C        -4.8449999420       -4.6019999818        1.4169999499
  C        -3.6899999787       -3.9609999994        1.0029999589
  H        -3.4389998297       -1.6449997810        3.4420001217
  H        -5.5210000244       -2.7629999683        4.1740000648
  H        -6.4020000409       -4.6800000152        2.8900000181
  H        -5.2369999980       -5.4329999948        0.8460000144
  H        -3.1730000387       -4.2809999928        0.1100000859
  C        -3.7659999901        3.9139999930        1.0129999789
  C        -4.9199999584        4.5249999893        1.4739999601
  C        -5.5229999969        4.0790000357        2.6389999416
  C        -4.9720001621        3.0200000916        3.3420000436
  C        -3.8110000954        2.4190000430        2.8940000000
  H        -3.2940000088        4.2469999975        0.1010000449
  H        -5.3540000037        5.3460000056        0.9200000046
  H        -6.4230000457        4.5570000162        3.0010000204
  H        -5.4460000263        2.6599999647        4.2450000739
  H        -3.3569998118        1.6059997795        3.4390001262
  C         3.8350001467        2.4669999756        2.9290001438
  C         4.9830002088        3.1030000996        3.3610000903
  C         5.4820000393        4.1870000499        2.6559999644
  C         4.8390000415        4.6220000574        1.5079999735
  C         3.6930000372        3.9800001083        1.0689999120
  H         3.4229998026        1.6309997477        3.4740001268
  H         5.4860000317        2.7519999591        4.2510000847
  H         6.3740000474        4.6910000201        3.0030000208
  H         5.2340000066        5.4620000229        0.9539999884
  H         3.1879999582        4.3080000024        0.1729999708
  F         0.0080000263       -0.0140000998        3.9379981709
  H        -0.4189995548       -3.1440001168       -1.9079999309
  H         0.3839995775       -3.2399999906       -1.7440001187
  H        -0.3749999081        3.2800000495       -1.7190000096
  H         0.4309999393        3.1900000429       -1.8749999947
      93
 i =        3, E =      -912.7324618118
 Co        -0.0080009080       -1.6969979465       -0.9959996523
  C         1.9689999267       -2.1830011376        1.2419974915
  O        -1.4080000018       -2.5449995192        0.2279999989
  O         1.4189997850       -1.4529995087        2.0860005479
  O        -1.6079995284       -1.0989973592       -2.1130003677
  O         1.5970000922       -2.4049995390        0.0470012566
  C         1.9590004332        0.0239998823       -2.5590002416
  O         1.3859999670       -1.0779991142       -2.3549999583
  O         1.6149997640        1.1519992332       -2.1230001247
 Co         0.0189985204        1.7319955171       -0.9829984140
 Co         0.0050001489       -0.0030004370        1.9820006535
  O         0.0050013397        0.0130024199       -0.0399990923
  C        -1.9580005737        0.0270001583       -2.5480004407
  C        -1.9560000017        2.1870008378        1.2689985934
  C        -1.9459999409       -2.1760011005        1.3149988812
  C         1.9540000483        2.1820009163        1.3379990960
  O        -1.3880001523        1.1299974391       -2.3459996745
  O        -1.4090000522        1.4429996962        2.1040003273
  O         1.4189997174        2.5649997863        0.2519995931
  O        -1.5789996853        2.4289996120        0.0789998443
  O        -1.5590001156       -1.2729993239        2.0810002510
  O         1.5690000457        1.2659991312        2.0870004089
  C         3.1749996881       -0.0190000862       -3.4219997989
  C        -3.1769999196        0.0479995959       -3.4079999222
  C        -3.2019998573        2.8660000786        1.7269997535
  C        -3.1849998849       -2.8950001207        1.7349997599
  C         3.1849998394        2.9020000647        1.7799997656
  C         3.2129998956       -2.8720001329        1.6919997929
  C         3.7439999504        1.1539997155       -3.9029999158
  C         4.8729998098        1.1009998634       -4.6999998511
  C         5.4419998620       -0.1220000144       -5.0169998834
  C         4.8799997690       -1.2929998623       -4.5349998182
  C         3.7509999218       -1.2429997080       -3.7379999882
  H         3.2980000648        2.1009999497       -3.6410000361
  H         5.3150000025        2.0150000115       -5.0730000129
  H         6.3290000286       -0.1619999978       -5.6330000323
  H         5.3289999918       -2.2459999802       -4.7810000041
  H         3.3120001120       -2.1449998801       -3.3380000978
  C        -3.6639995718        1.2449991049       -3.9169995707
  C        -4.8019994550        1.2539997277       -4.7039995642
  C        -5.4549997760        0.0659999329       -4.9919998398
  C        -4.9719993376       -1.1299997524       -4.4879995473
  C        -3.8409992660       -1.1399989820       -3.6919996362
  H        -3.1500003041        2.1639997898       -3.6790001895
  H        -5.1849999993        2.1869999592       -5.0919999969
  H        -6.3450000259        0.0730000015       -5.6050000251
  H        -5.4809999840       -2.0559999116       -4.7140000035
  H        -3.4670003782       -2.0619996540       -3.2740003249
  C         3.7719997976       -3.9149998611        0.9659999202
  C         4.9239998692       -4.5350000232        1.4189998152
  C         5.5300001279       -4.1050001244        2.5879999362
  C         4.9840002795       -3.0510001109        3.3040001636
  C         3.8250000956       -2.4410000075        2.8630000030
  H         3.2970000852       -4.2370000229        0.0520001118
  H         5.3540000270       -5.3520000467        0.8559999898
  H         6.4290001380       -4.5900000566        2.9440000544
  H         5.4600000692       -2.7029999220        4.2100001784
  H         3.3739996601       -1.6319995580        3.4180002589
  C        -3.8480001965       -2.4710000122        2.8810001344
  C        -5.0060003144       -3.1060001325        3.2870001525
  C        -5.5020000709       -4.1780000970        2.5619999173
  C        -4.8449999105       -4.6020000322        1.4169998540
  C        -3.6899999361       -3.9610000263        1.0029998654
  H        -3.4389996688       -1.6449995555        3.4420002406
  H        -5.5210000674       -2.7629999291        4.1740001545
  H        -6.4020001320       -4.6800000559        2.8900000483
  H        -5.2370000163       -5.4330000331        0.8460000010
  H        -3.1730000437       -4.2809999955        0.1100001236
  C        -3.7659999199        3.9140001118        1.0129997466
  C        -4.9199999934        4.5250001614        1.4739997740
  C        -5.5230001948        4.0790001534        2.6389999684
  C        -4.9720004130        3.0200001041        3.3420002928
  C        -3.8110001281        2.4189999099        2.8940001567
  H        -3.2939999944        4.2470000114        0.1010000443
  H        -5.3540000400        5.3460000731        0.9199999712
  H        -6.4230001718        4.5570000713        3.0010000671
  H        -5.4460000829        2.6599999113        4.2450001984
  H        -3.3569996111        1.6059995313        3.4390002646
  C         3.8350002277        2.4669999342        2.9290002491
  C         4.9830003658        3.1030001510        3.3610001940
  C         5.4820001012        4.1870000976        2.6559999480
  C         4.8390000329        4.6220001204        1.5079998988
  C         3.6930000223        3.9800001710        1.0689998174
  H         3.4229996414        1.6309995283        3.4740002376
  H         5.4860000832        2.7519999153        4.2510001881
  H         6.3740001532        4.6910000659        3.0030000560
  H         5.2340000322        5.4620000747        0.9539999613
  H         3.1879999366        4.3080000079        0.1729999565
  F         0.0080000326       -0.0140001123        3.9379982555
  H        -0.4189992567       -3.1440001756       -1.9079998678
  H         0.3839992986       -3.2399999657       -1.7440001823
  H        -0.3749993600        3.2800001636       -1.7190001587
  H         0.4309994195        3.1900002512       -1.8749999759
      93
 i =        4, E =      -919.8508446870
 Co        -0.0080004753       -1.6969922523       -0.9959944828
  C         1.9689998950       -2.1830019823        1.2419952601
  O        -1.4080014511       -2.5449996694        0.2280019300
  O         1.4189998471       -1.4529996961        2.0860006555
  O        -1.6080005055       -1.0989959333       -2.1130015178
  O         1.5970016100       -2.4049998873        0.0470036206
  C         1.9590004894        0.0240001803       -2.5590001827
  O         1.3860004923       -1.0779984542       -2.3550004776
  O         1.6149999092        1.1519984290       -2.1230004948
 Co         0.0189989037        1.7319964948       -0.9829972203
 Co         0.0049998934       -0.0030014089        1.9820003183
  O         0.0050011189        0.0130018582       -0.0400013176
  C        -1.9580005527        0.0269994696       -2.5480002852
  C        -1.9560001011        2.1870011313        1.2689980584
  C        -1.9459996200       -2.1760021355        1.3149972537
  C         1.9539997816        2.1820007878        1.3379986221
  O        -1.3880003978        1.1299967831       -2.3459997420
  O        -1.4089999441        1.4429991642        2.1040007988
  O         1.4189987378        2.5650001466        0.2519975388
  O        -1.5789994440        2.4289995376        0.0789992172
  O        -1.5590004307       -1.2729994095        2.0810002639
  O         1.5689999855        1.2659980947        2.0870011260
  C         3.1749994688       -0.0190003474       -3.4219996400
  C        -3.1769997479        0.0479994503       -3.4079997728
  C        -3.2019998122        2.8660002032        1.7269996060
  C        -3.1849997385       -2.8950001488        1.7349995707
  C         3.1849999512        2.9020002875        1.7799996375
  C         3.2129996939       -2.8720001868        1.6919995714
  C         3.7439998245        1.1539995108       -3.9029998003
  C         4.8729997233        1.1009998177       -4.6999997825
  C         5.4419998170       -0.1220001144       -5.0169998345
  C         4.8799995094       -1.2929998446       -4.5349996236
  C         3.7509997026       -1.2429995423       -3.7379998631
  H         3.2980000894        2.1009999884       -3.6410000420
  H         5.3150000353        2.0150000826       -5.0730000467
  H         6.3290000935       -0.1619999898       -5.6330000826
  H         5.3289999937       -2.2459999441       -4.7810000102
  H         3.3120003231       -2.1449996393       -3.3380002669
  C        -3.6639994692        1.2449988683       -3.9169994591
  C        -4.8019993267        1.2539996504       -4.7039994587
  C        -5.4549997087        0.0659998480       -4.9919997762
  C        -4.9719990300       -1.1299997128       -4.4879993352
  C        -3.8409989894       -1.1399987703       -3.6919994811
  H        -3.1500003531        2.1639997797       -3.6790002192
  H        -5.1850000242        2.1870000115       -5.0920000257
  H        -6.3450000904        0.0730000111       -5.6050000713
  H        -5.4809999849       -2.0559998674       -4.7140000089
  H        -3.4670005885       -2.0619993824       -3.2740005104
  C         3.7719995683       -3.9149997114        0.9659998090
  C         4.9239996795       -4.5349999687        1.4189996702
  C         5.5300001807       -4.1050002131        2.5879998538
  C         4.9840004854       -3.0510002200        3.3040002564
  C         3.8250001177       -2.4410000412        2.8629999779
  H         3.2970002482       -4.2369999966        0.0520003393
  H         5.3540000500       -5.3520000781        0.8559999941
  H         6.4290002440       -4.5900001006        2.9440000971
  H         5.4600001296       -2.7029998567        4.2100003160
  H         3.3739994410       -1.6319992325        3.4180004381
  C        -3.8480002171       -2.4710000862        2.8810000543
  C        -5.0060004297       -3.1060002012        3.2870001913
  C        -5.5020000756       -4.1780001660        2.5619998199
  C        -4.8449996871       -4.6019999346        1.4169997357
  C        -3.6899996790       -3.9609998350        1.0029997910
  H        -3.4389995097       -1.6449993094        3.4420003841
  H        -5.5210001240       -2.7629998810        4.1740002626
  H        -6.4020002329       -4.6800000968        2.8900000852
  H        -5.2370000317       -5.4330000395        0.8460000213
  H        -3.1730002410       -4.2809999631        0.1100003883
  C        -3.7659999312        3.9140002539        1.0129995929
  C        -4.9200000336        4.5250002980        1.4739996528
  C        -5.5230003094        4.0790002535        2.6389999416
  C        -4.9720006593        3.0200001545        3.3420004897
  C        -3.8110002065        2.4189997709        2.8940003437
  H        -3.2939999221        4.2470000283        0.1009999734
  H        -5.3540000900        5.3460001533        0.9199999246
  H        -6.4230003608        4.5570001475        3.0010001344
  H        -5.4460001682        2.6599998395        4.2450003719
  H        -3.3569993506        1.6059992267        3.4390004331
  C         3.8350003559        2.4669994383        2.9290008635
  C         4.9830009961        3.1030002073        3.3610007458
  C         5.4820005601        4.1870003545        2.6560000466
  C         4.8390004019        4.6220006684        1.5079996722
  C         3.6929999553        3.9800006109        1.0689992697
  H         3.4229992762        1.6309990729        3.4740004657
  H         5.4860002032        2.7519998120        4.2510004345
  H         6.3740003764        4.6910001717        3.0030001358
  H         5.2340000988        5.4620002287        0.9539998626
  H         3.1879997119        4.3080000609        0.1729996957
  F         0.0079999367       -0.0140002720        3.9379979298
  H        -0.4189964180       -3.1440019556       -1.9080001523
  H         0.3839964463       -3.2400010667       -1.7440015687
  H        -0.3749992722        3.2800000693       -1.7190001132
  H         0.4309993383        3.1900001714       -1.8749998916
      93
 i =        5, E =      -909.7542984264
 Co        -0.0080003539       -1.6969903190       -0.9959925802
  C         1.9689999238       -2.1830022819        1.2419945241
  O        -1.4080019605       -2.5449997630        0.2280025851
  O         1.4189996254       -1.4529994907        2.0860009195
  O        -1.6080007912       -1.0989956425       -2.1130018345
  O         1.5970021018       -2.4050000498        0.0470043439
  C         1.9590004758        0.0240002905       -2.5590001383
  O         1.3860006116       -1.0779983966       -2.3550006346
  O         1.6149999383        1.1519983232       -2.1230005665
 Co         0.0189990069        1.7319968188       -0.9829966662
 Co         0.0049999280       -0.0030018693        1.9819982235
  O         0.0050010381        0.0130016712       -0.0400015467
  C        -1.9580005220        0.0269992511       -2.5480002272
  C        -1.9560000829        2.1870010344        1.2689982030
  C        -1.9459995154       -2.1760023446        1.3149968683
  C         1.9539997121        2.1820006010        1.3379985947
  O        -1.3880004146        1.1299967603       -2.3459997413
  O        -1.4089999693        1.4429991147        2.1040007752
  O         1.4189984161        2.5650003110        0.2519968474
  O        -1.5789993711        2.4289995623        0.0789989802
  O        -1.5590004651       -1.2729994605        2.0810002097
  O         1.5689998733        1.2659977713        2.0870013306
  C         3.1749994304       -0.0190004257       -3.4219996121
  C        -3.1769997314        0.0479993910       -3.4079997494
  C        -3.2019998299        2.8660002262        1.7269995826
  C        -3.1849997097       -2.8950001490        1.7349995344
  C         3.1849999968        2.9020003514        1.7799996212
  C         3.2129996045       -2.8720001670        1.6919995252
  C         3.7439998076        1.1539994832       -3.9029997863
  C         4.8729997268        1.1009998059       -4.6999997842
  C         5.4419998105       -0.1220001443       -5.0169998246
  C         4.8799994612       -1.2929998438       -4.5349995896
  C         3.7509996558       -1.2429995333       -3.7379998343
  H         3.2980000696        2.1010000346       -3.6410000252
  H         5.3150000500        2.0150001184       -5.0730000594
  H         6.3290001234       -0.1619999877       -5.6330001025
  H         5.3289999995       -2.2459999483       -4.7810000127
  H         3.3120003621       -2.1449995960       -3.3380002962
  C        -3.6639994574        1.2449988335       -3.9169994461
  C        -4.8019993264        1.2539996238       -4.7039994553
  C        -5.4549996918        0.0659998211       -4.9919997598
  C        -4.9719989571       -1.1299997024       -4.4879992860
  C        -3.8409989310       -1.1399987519       -3.6919994452
  H        -3.1500003328        2.1639998165       -3.6790002076
  H        -5.1850000349        2.1870000415       -5.0920000363
  H        -6.3450001195        0.0730000143       -5.6050000887
  H        -5.4809999907       -2.0559998658       -4.7140000103
  H        -3.4670006329       -2.0619993223       -3.2740005500
  C         3.7719994950       -3.9149997015        0.9659997319
  C         4.9239996647       -4.5349999939        1.4189996185
  C         5.5300002361       -4.1050002458        2.5879998590
  C         4.9840005426       -3.0510002237        3.3040003219
  C         3.8250001234       -2.4409999985        2.8630000438
  H         3.2970002709       -4.2369999973        0.0520003658
  H         5.3540000655       -5.3520001072        0.8559999804
  H         6.4290002937       -4.5900001230        2.9440001135
  H         5.4600001513       -2.7029998388        4.2100003582
  H         3.3739993952       -1.6319991569        3.4180004719
  C        -3.8480001886       -2.4710001112        2.8810000014
  C        -5.0060004164       -3.1060001999        3.2870001842
  C        -5.5020000656       -4.1780001673        2.5619998004
  C        -4.8449996190       -4.6019998955        1.4169997119
  C        -3.6899995993       -3.9609997645        1.0029997804
  H        -3.4389995020       -1.6449992826        3.4420004008
  H        -5.5210001414       -2.7629998723        4.1740002874
  H        -6.4020002766       -4.6800001154        2.8900000978
  H        -5.2370000410       -5.4330000520        0.8460000188
  H        -3.1730002895       -4.2809999576        0.1100004498
  C        -3.7659999490        3.9140003071        1.0129995507
  C        -4.9200000664        4.5250003395        1.4739996386
  C        -5.5230003328        4.0790002641        2.6389999460
  C        -4.9720006897        3.0200001508        3.3420005286
  C        -3.8110002007        2.4189997246        2.8940003916
  H        -3.2939998755        4.2470000408        0.1009999127
  H        -5.3540001104        5.3460001899        0.9199998997
  H        -6.4230004286        4.5570001755        3.0010001551
  H        -5.4460001935        2.6599998237        4.2450004151
  H        -3.3569993154        1.6059991846        3.4390004545
  C         3.8350003696        2.4669992678        2.9290010551
  C         4.9830011683        3.1030002067        3.3610009156
  C         5.4820007095        4.1870004219        2.6560000959
  C         4.8390005386        4.6220008507        1.5079996124
  C         3.6929999394        3.9800007582        1.0689990951
  H         3.4229991932        1.6309989669        3.4740005155
  H         5.4860002416        2.7519997836        4.2510005066
  H         6.3740004566        4.6910002104        3.0030001614
  H         5.2340001255        5.4620002929        0.9539998191
  H         3.1879996169        4.3080000850        0.1729995769
  F         0.0079999955       -0.0140004036        3.9379985831
  H        -0.4189956203       -3.1440025375       -1.9080002826
  H         0.3839956473       -3.2400014592       -1.7440020035
  H        -0.3749994097        3.2800000578       -1.7190000648
  H         0.4309994798        3.1900001250       -1.8749998928
      93
 i =        1, E =      -926.0595949089
 Co        -0.0079999932       -1.6969999973       -0.9960002825
  C         1.9690000858       -2.1830003177        1.2419994560
  O        -1.4079999678       -2.5449999548        0.2279999514
  O         1.4189999086       -1.4529997859        2.0860003269
  O        -1.6080000226       -1.0989997744       -2.1130000896
  O         1.5969999983       -2.4049999355        0.0469999918
  C         1.9590002226        0.0239999962       -2.5590001212
  O         1.3860000744       -1.0779996685       -2.3550000384
  O         1.6150000263        1.1519996618       -2.1230001087
 Co         0.0189999938        1.7320000151       -0.9830002727
 Co         0.0050001533       -0.0030002324        1.9820039038
  O         0.0050000408        0.0130000198       -0.0400009068
  C        -1.9580000373        0.0270000130       -2.5480000325
  C        -1.9559999561        2.1870001054        1.2689997263
  C        -1.9459999852       -2.1760002518        1.3149997401
  C         1.9539999942        2.1820002445        1.3379997281
  O        -1.3880000617        1.1299997707       -2.3460000316
  O        -1.4090002654        1.4430002471        2.1039999493
  O         1.4189999869        2.5649999384        0.2519999749
  O        -1.5790000196        2.4289999519        0.0790000684
  O        -1.5590001009       -1.2729998766        2.0810001179
  O         1.5690000990        1.2659999272        2.0870000958
  C         3.1749998652       -0.0190000156       -3.4219999233
  C        -3.1769999598        0.0480000002       -3.4079999691
  C        -3.2020000279        2.8660000554        1.7269999691
  C        -3.1849999957       -2.8950000255        1.7349999623
  C         3.1849999956        2.9020000304        1.7799999587
  C         3.2129999713       -2.8720000407        1.6919999666
  C         3.7439999933        1.1539998390       -3.9029999633
  C         4.8729998757        1.1009999293       -4.6999999101
  C         5.4419999196       -0.1219999991       -5.0169999400
  C         4.8799998747       -1.2929999180       -4.5349999088
  C         3.7509999817       -1.2429998331       -3.7380000082
  H         3.2980000651        2.1009999165       -3.6410000420
  H         5.3149999872        2.0149999651       -5.0729999910
  H         6.3289999713       -0.1619999989       -5.6329999848
  H         5.3289999863       -2.2459999624       -4.7809999958
  H         3.3120000714       -2.1449999195       -3.3380000528
  C        -3.6639999678        1.2449999399       -3.9169999676
  C        -4.8019999547        1.2539999884       -4.7039999610
  C        -5.4549999861        0.0659999996       -4.9919999890
  C        -4.9719999563       -1.1299999866       -4.4879999686
  C        -3.8409999614       -1.1399999401       -3.6919999825
  H        -3.1500000474        2.1639999485       -3.6790000280
  H        -5.1849999923        2.1869999764       -5.0919999952
  H        -6.3449999793        0.0729999997       -5.6049999915
  H        -5.4809999882       -2.0559999766       -4.7139999985
  H        -3.4670000377       -2.0619999542       -3.2740000317
  C         3.7719999846       -3.9149999994        0.9659999807
  C         4.9239999735       -4.5350000068        1.4189999606
  C         5.5300000216       -4.1050000358        2.5879999769
  C         4.9840000854       -3.0510000332        3.3040000440
  C         3.8250000570       -2.4409999977        2.8630000332
  H         3.2970000296       -4.2369999903        0.0520000545
  H         5.3539999944       -5.3519999856        0.8560000146
  H         6.4289999956       -4.5899999972        2.9440000034
  H         5.4600000049       -2.7029999876        4.2100000224
  H         3.3739999147       -1.6319999027        3.4180000555
  C        -3.8480000653       -2.4710000085        2.8810000393
  C        -5.0060000757       -3.1060000363        3.2870000287
  C        -5.5020000105       -4.1780000291        2.5619999763
  C        -4.8449999908       -4.6020000095        1.4169999773
  C        -3.6899999954       -3.9610000153        1.0029999757
  H        -3.4389999265       -1.6449999112        3.4420000494
  H        -5.5210000049       -2.7629999880        4.1740000208
  H        -6.4019999943       -4.6799999966        2.8900000027
  H        -5.2369999947       -5.4329999858        0.8460000129
  H        -3.1730000209       -4.2809999922        0.1100000368
  C        -3.7659999874        3.9139999660        1.0130000216
  C        -4.9199999552        4.5249999677        1.4739999924
  C        -5.5229999700        4.0790000075        2.6389999600
  C        -4.9720000615        3.0200000547        3.3419999888
  C        -3.8110000328        2.4190000535        2.8939999478
  H        -3.2940000367        4.2469999874        0.1010000603
  H        -5.3539999914        5.3459999801        0.9200000174
  H        -6.4229999865        4.5569999927        3.0009999994
  H        -5.4460000012        2.6599999894        4.2450000152
  H        -3.3569999297        1.6059999176        3.4390000501
  C         3.8350000625        2.4670000195        2.9290000271
  C         4.9830000732        3.1030000401        3.3610000236
  C         5.4820000041        4.1870000271        2.6559999730
  C         4.8389999815        4.6219999976        1.5079999792
  C         3.6929999917        3.9800000027        1.0689999838
  H         3.4229999254        1.6309999068        3.4740000489
  H         5.4860000022        2.7519999885        4.2510000171
  H         6.3739999896        4.6909999945        3.0030000010
  H         5.2339999932        5.4619999831        0.9540000155
  H         3.1880000287        4.3079999906        0.1730000498
  F         0.0080000411       -0.0140000774        3.9379981588
  H        -0.4189997661       -3.1440000268       -1.9079999553
  H         0.3839997667       -3.2399999704       -1.7440000455
  H        -0.3749997497        3.2799999743       -1.7190000489
  H         0.4309997504        3.1900000301       -1.8749999502
      93
 i =        2, E =      -921.4918872203
 Co        -0.0080004604       -1.6969988461       -0.9960000966
  C         1.9689999928       -2.1830006919        1.2419985171
  O        -1.4080000189       -2.5449997333        0.2280000394
  O         1.4189998756       -1.4529997095        2.0860003734
  O        -1.6079997445       -1.0989986494       -2.1130001840
  O         1.5970000830       -2.4049997408        0.0470007090
  C         1.9590003017        0.0239999085       -2.5590001866
  O         1.3859999778       -1.0779994889       -2.3549999798
  O         1.6149999907        1.1519995303       -2.1230001264
 Co         0.0189994013        1.7319983026       -0.9830001589
 Co         0.0050001218       -0.0030004006        1.9820023810
  O         0.0050006913        0.0130008728       -0.0399993981
  C        -1.9580002728        0.0270001556       -2.5480002376
  C        -1.9559999750        2.1870004087        1.2689992626
  C        -1.9459999881       -2.1760006281        1.3149993859
  C         1.9540000294        2.1820004779        1.3379995307
  O        -1.3880002196        1.1299985883       -2.3459999331
  O        -1.4090002069        1.4430000199        2.1040000844
  O         1.4189998935        2.5649999420        0.2519997795
  O        -1.5790000514        2.4289998198        0.0790001399
  O        -1.5590001250       -1.2729996869        2.0810001159
  O         1.5690000512        1.2659995320        2.0870002515
  C         3.1749998133       -0.0190000635       -3.4219998779
  C        -3.1769999802        0.0479997730       -3.4079999716
  C        -3.2020000150        2.8660000852        1.7269999275
  C        -3.1849999632       -2.8950000699        1.7349998872
  C         3.1849999487        2.9020000481        1.7799998944
  C         3.2129999394       -2.8720000768        1.6919998945
  C         3.7440000058        1.1539998216       -3.9029999725
  C         4.8729998854        1.1009999010       -4.6999999110
  C         5.4419999010       -0.1220000149       -5.0169999188
  C         4.8799998461       -1.2929999010       -4.5349998810
  C         3.7509999736       -1.2429998172       -3.7380000071
  H         3.2980000346        2.1009999678       -3.6410000193
  H         5.3149999936        2.0149999926       -5.0730000011
  H         6.3289999922       -0.1619999975       -5.6330000032
  H         5.3289999862       -2.2459999679       -4.7809999984
  H         3.3120000817       -2.1449999040       -3.3380000681
  C        -3.6639997899        1.2449995468       -3.9169997876
  C        -4.8019997328        1.2539998614       -4.7039997836
  C        -5.4549998869        0.0659999586       -4.9919999184
  C        -4.9719996622       -1.1299998747       -4.4879997680
  C        -3.8409996280       -1.1399994872       -3.6919998144
  H        -3.1500001519        2.1639998921       -3.6790000955
  H        -5.1849999936        2.1869999669       -5.0919999935
  H        -6.3449999941        0.0730000010       -5.6050000021
  H        -5.4809999821       -2.0559999379       -4.7139999991
  H        -3.4670002034       -2.0619998038       -3.2740001761
  C         3.7719998917       -3.9149999173        0.9659999676
  C         4.9239999177       -4.5349999985        1.4189999032
  C         5.5300000590       -4.1050000683        2.5879999588
  C         4.9840001565       -3.0510000669        3.3040000803
  C         3.8250000660       -2.4410000143        2.8629999998
  H         3.2970000636       -4.2370000057        0.0520000894
  H         5.3540000051       -5.3520000071        0.8560000071
  H         6.4290000471       -4.5900000185        2.9440000219
  H         5.4600000274       -2.7029999628        4.2100000808
  H         3.3739998145       -1.6319997642        3.4180001389
  C        -3.8480001197       -2.4710000336        2.8810000528
  C        -5.0060001495       -3.1060000831        3.2870000436
  C        -5.5020000013       -4.1780000429        2.5619999383
  C        -4.8449999420       -4.6019999818        1.4169999499
  C        -3.6899999787       -3.9609999994        1.0029999589
  H        -3.4389998297       -1.6449997810        3.4420001217
  H        -5.5210000244       -2.7629999683        4.1740000648
  H        -6.4020000409       -4.6800000152        2.8900000181
  H        -5.2369999980       -5.4329999948        0.8460000144
  H        -3.1730000387       -4.2809999928        0.1100000859
  C        -3.7659999901        3.9139999930        1.0129999789
  C        -4.9199999584        4.5249999893        1.4739999601
  C        -5.5229999969        4.0790000357        2.6389999416
  C        -4.9720001621        3.0200000916        3.3420000436
  C        -3.8110000954        2.4190000430        2.8940000000
  H        -3.2940000088        4.2469999975        0.1010000449
  H        -5.3540000037        5.3460000056        0.9200000046
  H        -6.4230000457        4.5570000162        3.0010000204
  H        -5.4460000263        2.6599999647        4.2450000739
  H        -3.3569998118        1.6059997795        3.4390001262
  C         3.8350001467        2.4669999756        2.9290001438
  C         4.9830002088        3.1030000996        3.3610000903
  C         5.4820000393        4.1870000499        2.6559999644
  C         4.8390000415        4.6220000574        1.5079999735
  C         3.6930000372        3.9800001083        1.0689999120
  H         3.4229998026        1.6309997477        3.4740001268
  H         5.4860000317        2.7519999591        4.2510000847
  H         6.3740000474        4.6910000201        3.0030000208
  H         5.2340000066        5.4620000229        0.9539999884
  H         3.1879999582        4.3080000024        0.1729999708
  F         0.0080000263       -0.0140000998        3.9379981709
  H        -0.4189995548       -3.1440001168       -1.9079999309
  H         0.3839995775       -3.2399999906       -1.7440001187
  H        -0.3749999081        3.2800000495       -1.7190000096
  H         0.4309999393        3.1900000429       -1.8749999947
      93
 i =        3, E =      -912.7324618118
 Co        -0.0080009080       -1.6969979465       -0.9959996523
  C         1.9689999267       -2.1830011376        1.2419974915
  O        -1.4080000018       -2.5449995192        0.2279999989
  O         1.4189997850       -1.4529995087        2.0860005479
  O        -1.6079995284       -1.0989973592       -2.1130003677
  O         1.5970000922       -2.4049995390        0.0470012566
  C         1.9590004332        0.0239998823       -2.5590002416
  O         1.3859999670       -1.0779991142       -2.3549999583
  O         1.6149997640        1.1519992332       -2.1230001247
 Co         0.0189985204        1.7319955171       -0.9829984140
 Co         0.0050001489       -0.0030004370        1.9820006535
  O         0.0050013397        0.0130024199       -0.0399990923
  C        -1.9580005737        0.0270001583       -2.5480004407
  C        -1.9560000017        2.1870008378        1.2689985934
  C        -1.9459999409       -2.1760011005        1.3149988812
  C         1.9540000483        2.1820009163        1.3379990960
  O        -1.3880001523        1.1299974391       -2.3459996745
  O        -1.4090000522        1.4429996962        2.1040003273
  O         1.4189997174        2.5649997863        0.2519995931
  O        -1.5789996853        2.4289996120        0.0789998443
  O        -1.5590001156       -1.2729993239        2.0810002510
  O         1.5690000457        1.2659991312        2.0870004089
  C         3.1749996881       -0.0190000862       -3.4219997989
  C        -3.1769999196        0.0479995959       -3.4079999222
  C        -3.2019998573        2.8660000786        1.7269997535
  C        -3.1849998849       -2.8950001207        1.7349997599
  C         3.1849998394        2.9020000647        1.7799997656
  C         3.2129998956       -2.8720001329        1.6919997929
  C         3.7439999504        1.1539997155       -3.9029999158
  C         4.8729998098        1.1009998634       -4.6999998511
  C         5.4419998620       -0.1220000144       -5.0169998834
  C         4.8799997690       -1.2929998623       -4.5349998182
  C         3.7509999218       -1.2429997080       -3.7379999882
  H         3.2980000648        2.1009999497       -3.6410000361
  H         5.3150000025        2.0150000115       -5.0730000129
  H         6.3290000286       -0.1619999978       -5.6330000323
  H         5.3289999918       -2.2459999802       -4.7810000041
  H         3.3120001120       -2.1449998801       -3.3380000978
  C        -3.6639995718        1.2449991049       -3.9169995707
  C        -4.8019994550        1.2539997277       -4.7039995642
  C        -5.4549997760        0.0659999329       -4.9919998398
  C        -4.9719993376       -1.1299997524       -4.4879995473
  C        -3.8409992660       -1.1399989820       -3.6919996362
  H        -3.1500003041        2.1639997898       -3.6790001895
  H        -5.1849999993        2.1869999592       -5.0919999969
  H        -6.3450000259        0.0730000015       -5.6050000251
  H        -5.4809999840       -2.0559999116       -4.7140000035
  H        -3.4670003782       -2.0619996540       -3.2740003249
  C         3.7719997976       -3.9149998611        0.9659999202
  C         4.9239998692       -4.5350000232        1.4189998152
  C         5.5300001279       -4.1050001244        2.5879999362
  C         4.9840002795       -3.0510001109        3.3040001636
  C         3.8250000956       -2.4410000075        2.8630000030
  H         3.2970000852       -4.2370000229        0.0520001118
  H         5.3540000270       -5.3520000467        0.8559999898
  H         6.4290001380       -4.5900000566        2.9440000544
  H         5.4600000692       -2.7029999220        4.2100001784
  H         3.3739996601       -1.6319995580        3.4180002589
  C        -3.8480001965       -2.4710000122        2.8810001344
  C        -5.0060003144       -3.1060001325        3.2870001525
  C        -5.5020000709       -4.1780000970        2.5619999173
  C        -4.8449999105       -4.6020000322        1.4169998540
  C        -3.6899999361       -3.9610000263        1.0029998654
  H        -3.4389996688       -1.6449995555        3.4420002406
  H        -5.5210000674       -2.7629999291        4.1740001545
  H        -6.4020001320       -4.6800000559        2.8900000483
  H        -5.2370000163       -5.4330000331        0.8460000010
  H        -3.1730000437       -4.2809999955        0.1100001236
  C        -3.7659999199        3.9140001118        1.0129997466
  C        -4.9199999934        4.5250001614        1.4739997740
  C        -5.5230001948        4.0790001534        2.6389999684
  C        -4.9720004130        3.0200001041        3.3420002928
  C        -3.8110001281        2.4189999099        2.8940001567
  H        -3.2939999944        4.2470000114        0.1010000443
  H        -5.3540000400        5.3460000731        0.9199999712
  H        -6.4230001718        4.5570000713        3.0010000671
  H        -5.4460000829        2.6599999113        4.2450001984
  H        -3.3569996111        1.6059995313        3.4390002646
  C         3.8350002277        2.4669999342        2.9290002491
  C         4.9830003658        3.1030001510        3.3610001940
  C         5.4820001012        4.1870000976        2.6559999480
  C         4.8390000329        4.6220001204        1.5079998988
  C         3.6930000223        3.9800001710        1.0689998174
  H         3.4229996414        1.6309995283        3.4740002376
  H         5.4860000832        2.7519999153        4.2510001881
  H         6.3740001532        4.6910000659        3.0030000560
  H         5.2340000322        5.4620000747        0.9539999613
  H         3.1879999366        4.3080000079        0.1729999565
  F         0.0080000326       -0.0140001123        3.9379982555
  H        -0.4189992567       -3.1440001756       -1.9079998678
  H         0.3839992986       -3.2399999657       -1.7440001823
  H        -0.3749993600        3.2800001636       -1.7190001587
  H         0.4309994195        3.1900002512       -1.8749999759
      93
 i =        4, E =      -919.8508446870
 Co        -0.0080004753       -1.6969922523       -0.9959944828
  C         1.9689998950       -2.1830019823        1.2419952601
  O        -1.4080014511       -2.5449996694        0.2280019300
  O         1.4189998471       -1.4529996961        2.0860006555
  O        -1.6080005055       -1.0989959333       -2.1130015178
  O         1.5970016100       -2.4049998873        0.0470036206
  C         1.9590004894        0.0240001803       -2.5590001827
  O         1.3860004923       -1.0779984542       -2.3550004776
  O         1.6149999092        1.1519984290       -2.1230004948
 Co         0.0189989037        1.7319964948       -0.9829972203
 Co         0.0049998934       -0.0030014089        1.9820003183
  O         0.0050011189        0.0130018582       -0.0400013176
  C        -1.9580005527        0.0269994696       -2.5480002852
  C        -1.9560001011        2.1870011313        1.2689980584
  C        -1.9459996200       -2.1760021355        1.3149972537
  C         1.9539997816        2.1820007878        1.3379986221
  O        -1.3880003978        1.1299967831       -2.3459997420
  O        -1.4089999441        1.4429991642        2.1040007988
  O         1.4189987378        2.5650001466        0.2519975388
  O        -1.5789994440        2.4289995376        0.0789992172
  O        -1.5590004307       -1.2729994095        2.0810002639
  O         1.5689999855        1.2659980947        2.0870011260
  C         3.1749994688       -0.0190003474       -3.4219996400
  C        -3.1769997479        0.0479994503       -3.4079997728
  C        -3.2019998122        2.8660002032        1.7269996060
  C        -3.1849997385       -2.8950001488        1.7349995707
  C         3.1849999512        2.9020002875        1.7799996375
  C         3.2129996939       -2.8720001868        1.6919995714
  C         3.7439998245        1.1539995108       -3.9029998003
  C         4.8729997233        1.1009998177       -4.6999997825
  C         5.4419998170       -0.1220001144       -5.0169998345
  C         4.8799995094       -1.2929998446       -4.5349996236
  C         3.7509997026       -1.2429995423       -3.7379998631
  H         3.2980000894        2.1009999884       -3.6410000420
  H         5.3150000353        2.0150000826       -5.0730000467
  H         6.3290000935       -0.1619999898       -5.6330000826
  H         5.3289999937       -2.2459999441       -4.7810000102
  H         3.3120003231       -2.1449996393       -3.3380002669
  C        -3.6639994692        1.2449988683       -3.9169994591
  C        -4.8019993267        1.2539996504       -4.7039994587
  C        -5.4549997087        0.0659998480       -4.9919997762
  C        -4.9719990300       -1.1299997128       -4.4879993352
  C        -3.8409989894       -1.1399987703       -3.6919994811
  H        -3.1500003531        2.1639997797       -3.6790002192
  H        -5.1850000242        2.1870000115       -5.0920000257
  H        -6.3450000904        0.0730000111       -5.6050000713
  H        -5.4809999849       -2.0559998674       -4.7140000089
  H        -3.4670005885       -2.0619993824       -3.2740005104
  C         3.7719995683       -3.9149997114        0.9659998090
  C         4.9239996795       -4.5349999687        1.4189996702
  C         5.5300001807       -4.1050002131        2.5879998538
  C         4.9840004854       -3.0510002200        3.3040002564
  C         3.8250001177       -2.4410000412        2.8629999779
  H         3.2970002482       -4.2369999966        0.0520003393
  H         5.3540000500       -5.3520000781        0.8559999941
  H         6.4290002440       -4.5900001006        2.9440000971
  H         5.4600001296       -2.7029998567        4.2100003160
  H         3.3739994410       -1.6319992325        3.4180004381
  C        -3.8480002171       -2.4710000862        2.8810000543
  C        -5.0060004297       -3.1060002012        3.2870001913
  C        -5.5020000756       -4.1780001660        2.5619998199
  C        -4.8449996871       -4.6019999346        1.4169997357
  C        -3.6899996790       -3.9609998350        1.0029997910
  H        -3.4389995097       -1.6449993094        3.4420003841
  H        -5.5210001240       -2.7629998810        4.1740002626
  H        -6.4020002329       -4.6800000968        2.8900000852
  H        -5.2370000317       -5.4330000395        0.8460000213
  H        -3.1730002410       -4.2809999631        0.1100003883
  C        -3.7659999312        3.9140002539        1.0129995929
  C        -4.9200000336        4.5250002980        1.4739996528
  C        -5.5230003094        4.0790002535        2.6389999416
  C        -4.9720006593        3.0200001545        3.3420004897
  C        -3.8110002065        2.4189997709        2.8940003437
  H        -3.2939999221        4.2470000283        0.1009999734
  H        -5.3540000900        5.3460001533        0.9199999246
  H        -6.4230003608        4.5570001475        3.0010001344
  H        -5.4460001682        2.6599998395        4.2450003719
  H        -3.3569993506        1.6059992267        3.4390004331
  C         3.8350003559        2.4669994383        2.9290008635
  C         4.9830009961        3.1030002073        3.3610007458
  C         5.4820005601        4.1870003545        2.6560000466
  C         4.8390004019        4.6220006684        1.5079996722
  C         3.6929999553        3.9800006109        1.0689992697
  H         3.4229992762        1.6309990729        3.4740004657
  H         5.4860002032        2.7519998120        4.2510004345
  H         6.3740003764        4.6910001717        3.0030001358
  H         5.2340000988        5.4620002287        0.9539998626
  H         3.1879997119        4.3080000609        0.1729996957
  F         0.0079999367       -0.0140002720        3.9379979298
  H        -0.4189964180       -3.1440019556       -1.9080001523
  H         0.3839964463       -3.2400010667       -1.7440015687
  H        -0.3749992722        3.2800000693       -1.7190001132
  H         0.4309993383        3.1900001714       -1.8749998916
      93
 i =        5, E =      -909.7542984264
 Co        -0.0080003539       -1.6969903190       -0.9959925802
  C         1.9689999238       -2.1830022819        1.2419945241
  O        -1.4080019605       -2.5449997630        0.2280025851
  O         1.4189996254       -1.4529994907        2.0860009195
  O        -1.6080007912       -1.0989956425       -2.1130018345
  O         1.5970021018       -2.4050000498        0.0470043439
  C         1.9590004758        0.0240002905       -2.5590001383
  O         1.3860006116       -1.0779983966       -2.3550006346
  O         1.6149999383        1.1519983232       -2.1230005665
 Co         0.0189990069        1.7319968188       -0.9829966662
 Co         0.0049999280       -0.0030018693        1.9819982235
  O         0.0050010381        0.0130016712       -0.0400015467
  C        -1.9580005220        0.0269992511       -2.5480002272
  C        -1.9560000829        2.1870010344        1.2689982030
  C        -1.9459995154       -2.1760023446        1.3149968683
  C         1.9539997121        2.1820006010        1.3379985947
  O        -1.3880004146        1.1299967603       -2.3459997413
  O        -1.4089999693        1.4429991147        2.1040007752
  O         1.4189984161        2.5650003110        0.2519968474
  O        -1.5789993711        2.4289995623        0.0789989802
  O        -1.5590004651       -1.2729994605        2.0810002097
  O         1.5689998733        1.2659977713        2.0870013306
  C         3.1749994304       -0.0190004257       -3.4219996121
  C        -3.1769997314        0.0479993910       -3.4079997494
  C        -3.2019998299        2.8660002262        1.7269995826
  C        -3.1849997097       -2.8950001490        1.7349995344
  C         3.1849999968        2.9020003514        1.7799996212
  C         3.2129996045       -2.8720001670        1.6919995252
  C         3.7439998076        1.1539994832       -3.9029997863
  C         4.8729997268        1.1009998059       -4.6999997842
  C         5.4419998105       -0.1220001443       -5.0169998246
  C         4.8799994612       -1.2929998438       -4.5349995896
  C         3.7509996558       -1.2429995333       -3.7379998343
  H         3.2980000696        2.1010000346       -3.6410000252
  H         5.3150000500        2.0150001184       -5.0730000594
  H         6.3290001234       -0.1619999877       -5.6330001025
  H         5.3289999995       -2.2459999483       -4.7810000127
  H         3.3120003621       -2.1449995960       -3.3380002962
  C        -3.6639994574        1.2449988335       -3.9169994461
  C        -4.8019993264        1.2539996238       -4.7039994553
  C        -5.4549996918        0.0659998211       -4.9919997598
  C        -4.9719989571       -1.1299997024       -4.4879992860
  C        -3.8409989310       -1.1399987519       -3.6919994452
  H        -3.1500003328        2.1639998165       -3.6790002076
  H        -5.1850000349        2.1870000415       -5.0920000363
  H        -6.3450001195        0.0730000143       -5.6050000887
  H        -5.4809999907       -2.0559998658       -4.7140000103
  H        -3.4670006329       -2.0619993223       -3.2740005500
  C         3.7719994950       -3.9149997015        0.9659997319
  C         4.9239996647       -4.5349999939        1.4189996185
  C         5.5300002361       -4.1050002458        2.5879998590
  C         4.9840005426       -3.0510002237        3.3040003219
  C         3.8250001234       -2.4409999985        2.8630000438
  H         3.2970002709       -4.2369999973        0.0520003658
  H         5.3540000655       -5.3520001072        0.8559999804
  H         6.4290002937       -4.5900001230        2.9440001135
  H         5.4600001513       -2.7029998388        4.2100003582
  H         3.3739993952       -1.6319991569        3.4180004719
  C        -3.8480001886       -2.4710001112        2.8810000014
  C        -5.0060004164       -3.1060001999        3.2870001842
  C        -5.5020000656       -4.1780001673        2.5619998004
  C        -4.8449996190       -4.6019998955        1.4169997119
  C        -3.6899995993       -3.9609997645        1.0029997804
  H        -3.4389995020       -1.6449992826        3.4420004008
  H        -5.5210001414       -2.7629998723        4.1740002874
  H        -6.4020002766       -4.6800001154        2.8900000978
  H        -5.2370000410       -5.4330000520        0.8460000188
  H        -3.1730002895       -4.2809999576        0.1100004498
  C        -3.7659999490        3.9140003071        1.0129995507
  C        -4.9200000664        4.5250003395        1.4739996386
  C        -5.5230003328        4.0790002641        2.6389999460
  C        -4.9720006897        3.0200001508        3.3420005286
  C        -3.8110002007        2.4189997246        2.8940003916
  H        -3.2939998755        4.2470000408        0.1009999127
  H        -5.3540001104        5.3460001899        0.9199998997
  H        -6.4230004286        4.5570001755        3.0010001551
  H        -5.4460001935        2.6599998237        4.2450004151
  H        -3.3569993154        1.6059991846        3.4390004545
  C         3.8350003696        2.4669992678        2.9290010551
  C         4.9830011683        3.1030002067        3.3610009156
  C         5.4820007095        4.1870004219        2.6560000959
  C         4.8390005386        4.6220008507        1.5079996124
  C         3.6929999394        3.9800007582        1.0689990951
  H         3.4229991932        1.6309989669        3.4740005155
  H         5.4860002416        2.7519997836        4.2510005066
  H         6.3740004566        4.6910002104        3.0030001614
  H         5.2340001255        5.4620002929        0.9539998191
  H         3.1879996169        4.3080000850        0.1729995769
  F         0.0079999955       -0.0140004036        3.9379985831
  H        -0.4189956203       -3.1440025375       -1.9080002826
  H         0.3839956473       -3.2400014592       -1.7440020035
  H        -0.3749994097        3.2800000578       -1.7190000648
  H         0.4309994798        3.1900001250       -1.8749998928
      93
 i =        6, E =      -922.9693593601
 Co        -0.0080003513       -1.6969902778       -0.9959925402
  C         1.9689999244       -2.1830022885        1.2419945079
  O        -1.4080019713       -2.5449997649        0.2280025990
  O         1.4189996207       -1.4529994863        2.0860009252
  O        -1.6080007973       -1.0989956360       -2.1130018414
  O         1.5970021122       -2.4050000532        0.0470043593
  C         1.9590004756        0.0240002929       -2.5590001374
  O         1.3860006143       -1.0779983951       -2.3550006380
  O         1.6149999390        1.1519983206       -2.1230005681
 Co         0.0189990091        1.7319968257       -0.9829966547
 Co         0.0049999287       -0.0030018798        1.9819981852
  O         0.0050010364        0.0130016672       -0.0400015528
  C        -1.9580005214        0.0269992465       -2.5480002260
  C        -1.9560000825        2.1870010324        1.2689982058
  C        -1.9459995132       -2.1760023494        1.3149968598
  C         1.9539997106        2.1820005971        1.3379985940
  O        -1.3880004150        1.1299967595       -2.3459997413
  O        -1.4089999703        1.4429991142        2.1040007742
  O         1.4189984093        2.5650003144        0.2519968328
  O        -1.5789993696        2.4289995627        0.0789989753
  O        -1.5590004659       -1.2729994615        2.0810002085
  O         1.5689998715        1.2659977650        2.0870013345
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997310        0.0479993897       -3.4079997488
  C        -3.2019998302        2.8660002268        1.7269995821
  C        -3.1849997091       -2.8950001490        1.7349995336
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995242
  C         3.7439998071        1.1539994825       -3.9029997860
  C         4.8729997268        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994601       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995331       -3.7379998337
  H         3.2980000692        2.1010000356       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995950       -3.3380002969
  C        -3.6639994571        1.2449988327       -3.9169994458
  C        -4.8019993263        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987514       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006339       -2.0619993210       -3.2740005509
  C         3.7719994934       -3.9149997013        0.9659997303
  C         4.9239996643       -4.5349999944        1.4189996174
  C         5.5300002373       -4.1050002465        2.5879998590
  C         4.9840005439       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000452
  H         3.2970002714       -4.2369999973        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993941       -1.6319991552        3.4180004727
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000654       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995017       -1.6449992819        3.4420004012
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000523        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003082        1.0129995498
  C        -4.9200000670        4.5250003403        1.4739996383
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006904        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997236        2.8940003925
  H        -3.2939998746        4.2470000411        0.1009999115
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004301        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993146        1.6059991836        3.4390004550
  C         3.8350003699        2.4669992643        2.9290010591
  C         4.9830011720        3.1030002067        3.3610009192
  C         5.4820007127        4.1870004234        2.6560000969
  C         4.8390005415        4.6220008545        1.5079996111
  C         3.6929999391        3.9800007612        1.0689990914
  H         3.4229991913        1.6309989646        3.4740005166
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996149        4.3080000855        0.1729995745
  F         0.0079999967       -0.0140004066        3.9379985943
  H        -0.4189956030       -3.1440025500       -1.9080002853
  H         0.3839956300       -3.2400014675       -1.7440020128
  H        -0.3749994123        3.2800000575       -1.7190000639
  H         0.4309994825        3.1900001241       -1.8749998928
      93
 i =        7, E =      -916.2141710736
 Co        -0.0080003516       -1.6969902764       -0.9959925396
  C         1.9689999243       -2.1830022883        1.2419945081
  O        -1.4080019714       -2.5449997650        0.2280025990
  O         1.4189996201       -1.4529994856        2.0860009255
  O        -1.6080007976       -1.0989956359       -2.1130018414
  O         1.5970021122       -2.4050000533        0.0470043590
  C         1.9590004756        0.0240002931       -2.5590001374
  O         1.3860006140       -1.0779983953       -2.3550006379
  O         1.6149999382        1.1519983215       -2.1230005676
 Co         0.0189990102        1.7319968230       -0.9829966562
 Co         0.0049999299       -0.0030018828        1.9819981879
  O         0.0050010362        0.0130016696       -0.0400015516
  C        -1.9580005212        0.0269992475       -2.5480002262
  C        -1.9560000830        2.1870010325        1.2689982066
  C        -1.9459995132       -2.1760023490        1.3149968604
  C         1.9539997110        2.1820005973        1.3379985943
  O        -1.3880004155        1.1299967587       -2.3459997415
  O        -1.4089999700        1.4429991141        2.1040007737
  O         1.4189984083        2.5650003142        0.2519968322
  O        -1.5789993687        2.4289995624        0.0789989746
  O        -1.5590004661       -1.2729994619        2.0810002081
  O         1.5689998709        1.2659977648        2.0870013342
  C         3.1749994292       -0.0190004271       -3.4219996113
  C        -3.1769997308        0.0479993897       -3.4079997487
  C        -3.2019998295        2.8660002264        1.7269995818
  C        -3.1849997089       -2.8950001489        1.7349995335
  C         3.1849999971        2.9020003525        1.7799996206
  C         3.2129996022       -2.8720001664        1.6919995241
  C         3.7439998070        1.1539994829       -3.9029997859
  C         4.8729997269        1.1009998059       -4.6999997843
  C         5.4419998106       -0.1220001449       -5.0169998246
  C         4.8799994604       -1.2929998441       -4.5349995890
  C         3.7509996547       -1.2429995334       -3.7379998336
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000504        2.0150001192       -5.0730000597
  H         6.3290001241       -0.1619999877       -5.6330001030
  H         5.3289999997       -2.2459999486       -4.7810000128
  H         3.3120003628       -2.1449995952       -3.3380002968
  C        -3.6639994570        1.2449988326       -3.9169994457
  C        -4.8019993261        1.2539996233       -4.7039994551
  C        -5.4549996914        0.0659998206       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003325        2.1639998171       -3.6790002075
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001202        0.0730000144       -5.6050000892
  H        -5.4809999909       -2.0559998658       -4.7140000104
  H        -3.4670006339       -2.0619993211       -3.2740005509
  C         3.7719994934       -3.9149997015        0.9659997300
  C         4.9239996645       -4.5349999948        1.4189996172
  C         5.5300002377       -4.1050002467        2.5879998592
  C         4.9840005440       -3.0510002237        3.3040003237
  C         3.8250001234       -2.4409999972        2.8630000455
  H         3.2970002713       -4.2369999973        0.0520003663
  H         5.3540000659       -5.3520001079        0.8559999800
  H         6.4290002948       -4.5900001236        2.9440001139
  H         5.4600001518       -2.7029998384        4.2100003593
  H         3.3739993941       -1.6319991552        3.4180004728
  C        -3.8480001879       -2.4710001116        2.8810000004
  C        -5.0060004162       -3.1060001998        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998948        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997801
  H        -3.4389995018       -1.6449992819        3.4420004012
  H        -5.5210001419       -2.7629998721        4.1740002880
  H        -6.4020002777       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000523        0.8460000187
  H        -3.1730002905       -4.2809999575        0.1100004511
  C        -3.7659999493        3.9140003083        1.0129995497
  C        -4.9200000669        4.5250003404        1.4739996380
  C        -5.5230003334        4.0790002644        2.6389999461
  C        -4.9720006903        3.0200001506        3.3420005296
  C        -3.8110002005        2.4189997235        2.8940003927
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001109        5.3460001907        0.9199998992
  H        -6.4230004302        4.5570001761        3.0010001556
  H        -5.4460001941        2.6599998233        4.2450004160
  H        -3.3569993147        1.6059991836        3.4390004550
  C         3.8350003698        2.4669992641        2.9290010593
  C         4.9830011720        3.1030002066        3.3610009193
  C         5.4820007129        4.1870004235        2.6560000970
  C         4.8390005414        4.6220008546        1.5079996109
  C         3.6929999390        3.9800007613        1.0689990912
  H         3.4229991914        1.6309989646        3.4740005167
  H         5.4860002425        2.7519997830        4.2510005082
  H         6.3740004584        4.6910002113        3.0030001620
  H         5.2340001261        5.4620002943        0.9539998182
  H         3.1879996150        4.3080000856        0.1729995746
  F         0.0079999966       -0.0140004066        3.9379985925
  H        -0.4189956036       -3.1440025499       -1.9080002853
  H         0.3839956306       -3.2400014675       -1.7440020127
  H        -0.3749994106        3.2800000579       -1.7190000645
  H         0.4309994809        3.1900001248       -1.8749998927
      93
 i =        8, E =      -898.7797125939
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =        9, E =      -894.3404725106
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       10, E =      -894.5495303616
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       11, E =      -921.7494818360
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       12, E =      -915.6171858754
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       13, E =      -894.3426427922
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       14, E =      -904.4468956389
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       15, E =      -904.5969400612
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       16, E =      -881.7444350006
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       17, E =      -910.7697114549
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       18, E =      -904.7829154889
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       19, E =      -896.2152938010
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       20, E =      -900.2027932806
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       21, E =      -903.5069220540
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       22, E =      -909.5493738605
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       23, E =      -908.6485916393
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       24, E =      -913.8426325414
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       25, E =      -907.2397814379
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       26, E =      -891.2006480713
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       27, E =      -878.5165862024
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       28, E =      -900.3485382959
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       29, E =      -901.6113694121
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       30, E =      -904.0706416319
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       31, E =      -886.5090746504
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       32, E =      -920.7377885097
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       33, E =      -901.3346577435
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       34, E =      -900.1993333177
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       35, E =      -899.0588304004
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       36, E =      -901.0176769614
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
      93
 i =       37, E =      -891.4920861501
 Co        -0.0080003513       -1.6969902777       -0.9959925405
  C         1.9689999244       -2.1830022887        1.2419945075
  O        -1.4080019713       -2.5449997649        0.2280025989
  O         1.4189996206       -1.4529994860        2.0860009253
  O        -1.6080007974       -1.0989956358       -2.1130018415
  O         1.5970021123       -2.4050000532        0.0470043593
  C         1.9590004757        0.0240002929       -2.5590001375
  O         1.3860006143       -1.0779983948       -2.3550006380
  O         1.6149999390        1.1519983204       -2.1230005682
 Co         0.0189990091        1.7319968257       -0.9829966549
 Co         0.0049999288       -0.0030018807        1.9819981901
  O         0.0050010364        0.0130016673       -0.0400015536
  C        -1.9580005215        0.0269992465       -2.5480002261
  C        -1.9560000824        2.1870010323        1.2689982058
  C        -1.9459995131       -2.1760023495        1.3149968597
  C         1.9539997105        2.1820005970        1.3379985940
  O        -1.3880004151        1.1299967592       -2.3459997414
  O        -1.4089999708        1.4429991148        2.1040007737
  O         1.4189984093        2.5650003143        0.2519968329
  O        -1.5789993696        2.4289995626        0.0789989754
  O        -1.5590004660       -1.2729994613        2.0810002085
  O         1.5689998719        1.2659977657        2.0870013340
  C         3.1749994294       -0.0190004273       -3.4219996115
  C        -3.1769997309        0.0479993897       -3.4079997488
  C        -3.2019998301        2.8660002268        1.7269995820
  C        -3.1849997091       -2.8950001490        1.7349995335
  C         3.1849999977        2.9020003528        1.7799996208
  C         3.2129996025       -2.8720001666        1.6919995241
  C         3.7439998071        1.1539994825       -3.9029997859
  C         4.8729997267        1.1009998056       -4.6999997842
  C         5.4419998104       -0.1220001449       -5.0169998244
  C         4.8799994600       -1.2929998438       -4.5349995888
  C         3.7509996547       -1.2429995330       -3.7379998337
  H         3.2980000693        2.1010000355       -3.6410000249
  H         5.3150000503        2.0150001191       -5.0730000597
  H         6.3290001240       -0.1619999877       -5.6330001029
  H         5.3289999996       -2.2459999484       -4.7810000128
  H         3.3120003630       -2.1449995949       -3.3380002970
  C        -3.6639994571        1.2449988326       -3.9169994458
  C        -4.8019993262        1.2539996233       -4.7039994552
  C        -5.4549996914        0.0659998205       -4.9919997595
  C        -4.9719989555       -1.1299997021       -4.4879992849
  C        -3.8409989297       -1.1399987513       -3.6919994444
  H        -3.1500003324        2.1639998172       -3.6790002074
  H        -5.1850000351        2.1870000421       -5.0920000365
  H        -6.3450001201        0.0730000144       -5.6050000891
  H        -5.4809999908       -2.0559998657       -4.7140000104
  H        -3.4670006340       -2.0619993209       -3.2740005510
  C         3.7719994934       -3.9149997013        0.9659997302
  C         4.9239996643       -4.5349999945        1.4189996174
  C         5.5300002374       -4.1050002466        2.5879998590
  C         4.9840005440       -3.0510002239        3.3040003234
  C         3.8250001236       -2.4409999976        2.8630000453
  H         3.2970002714       -4.2369999972        0.0520003665
  H         5.3540000658       -5.3520001078        0.8559999801
  H         6.4290002947       -4.5900001235        2.9440001139
  H         5.4600001517       -2.7029998384        4.2100003592
  H         3.3739993940       -1.6319991551        3.4180004728
  C        -3.8480001881       -2.4710001117        2.8810000004
  C        -5.0060004163       -3.1060001999        3.2870001841
  C        -5.5020000655       -4.1780001674        2.5619998000
  C        -4.8449996175       -4.6019998947        1.4169997113
  C        -3.6899995976       -3.9609997630        1.0029997802
  H        -3.4389995016       -1.6449992818        3.4420004013
  H        -5.5210001418       -2.7629998721        4.1740002879
  H        -6.4020002775       -4.6800001158        2.8900000981
  H        -5.2370000412       -5.4330000522        0.8460000188
  H        -3.1730002906       -4.2809999574        0.1100004512
  C        -3.7659999493        3.9140003081        1.0129995499
  C        -4.9200000669        4.5250003403        1.4739996382
  C        -5.5230003333        4.0790002643        2.6389999460
  C        -4.9720006905        3.0200001508        3.3420005295
  C        -3.8110002006        2.4189997237        2.8940003925
  H        -3.2939998747        4.2470000411        0.1009999116
  H        -5.3540001108        5.3460001907        0.9199998992
  H        -6.4230004300        4.5570001760        3.0010001556
  H        -5.4460001941        2.6599998234        4.2450004160
  H        -3.3569993145        1.6059991835        3.4390004551
  C         3.8350003699        2.4669992643        2.9290010590
  C         4.9830011721        3.1030002067        3.3610009191
  C         5.4820007126        4.1870004234        2.6560000969
  C         4.8390005414        4.6220008544        1.5079996110
  C         3.6929999390        3.9800007612        1.0689990915
  H         3.4229991913        1.6309989646        3.4740005167
  H         5.4860002424        2.7519997830        4.2510005082
  H         6.3740004583        4.6910002112        3.0030001620
  H         5.2340001260        5.4620002942        0.9539998182
  H         3.1879996150        4.3080000855        0.1729995746
  F         0.0079999967       -0.0140004068        3.9379985921
  H        -0.4189956028       -3.1440025500       -1.9080002852
  H         0.3839956298       -3.2400014675       -1.7440020128
  H        -0.3749994120        3.2800000575       -1.7190000639
  H         0.4309994822        3.1900001242       -1.8749998927
