     108
 i =        0, time =        0.000, E =     -1333.3838425042
  C         5.4511800000        9.5182700000        7.5131500000
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  O         5.4511800000        9.5182700000        6.3531500000
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  O         0.9711800000        0.5582700000       17.6331500000
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  O         5.4511800000        0.5582700000       10.8331500000
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  O         5.4511800000        0.5582700000       17.6331500000
  O         5.4511800000        0.5582700000       15.3131500000
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  O         5.4511800000        5.0382700000        6.3531500000
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  O         5.4511800000        5.0382700000       10.8331500000
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  O         5.4511800000        5.0382700000       17.6331500000
     108
 i =        1, time =        0.500, E =     -1333.9093958207
  C         5.4664234103        9.5446069643        7.5465388799
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  O         5.4665198841        9.5503429867        6.3755883479
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  O         5.4648422564        9.5461981032       10.8673965930
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  O         5.4777807935        5.0524796930       15.3632241673
  O         5.4762588507        9.5466505605       17.6978528354
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  O         5.4735782329        5.0543211759       10.8713474531
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     108
 i =        2, time =        1.000, E =     -1335.5117880492
  C         5.5231970141        9.6414643714        7.6342591016
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  O         5.5233982233        9.6529452435        6.4434583480
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  O         5.5200264971        9.6447733779       10.9887732450
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  O         5.5429303463        9.6459063152       17.9010694324
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  O        10.0702767470        5.1071838426       15.5327239147
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  O        10.0620325408        9.6531579416       10.9824732125
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  O         5.4657348579        0.8868113932        0.5982595077
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  O         5.4671217448        5.4288912571        0.5759809191
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  O         5.4644908499        9.9626294982        0.6032122970
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  O        10.0066472374        0.8970624536        2.9458088732
  O        10.0036475672        0.8828339840        0.5833379831
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  O        10.0074211759        5.4239508880        0.5971300487
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  O        10.0004987880        9.9792099364        0.5809634205
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  O         0.9896547240        0.5699643858        6.4444107410
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  O         0.9957744546        0.5872078812       13.3495839290
  O         0.9802093708        0.5643695281       11.0013458913
  C         0.9699870581        0.5738031024       16.7088584788
  O         0.9989880895        0.5618020981       17.8900975573
  O         0.9830119323        0.5648817639       15.5256567069
  C         0.9716026014        5.1066385042        7.6061798270
  O         0.9772475148        5.1252210557        8.7917130842
  O         0.9896763090        5.0981892412        6.4409196885
  C         0.9864755396        5.0990108743       12.1793839639
  O         1.0056729525        5.1056348158       13.3449665213
  O         0.9957323329        5.1260043283       10.9821877682
  C         0.9932944810        5.1007674135       16.7145454259
  O         0.9741676814        5.1100413070       17.8898459207
  O         0.9983611616        5.1171170659       15.5251030247
  C         0.9826153872        9.6479418752        7.6127686796
  O         0.9921985784        9.6591284791        8.7969046139
  O         1.0005784354        9.6504705635        6.4428388884
  C         0.9795418190        9.6581842226       12.1937140100
  O         0.9972028089        9.6427731398       13.3481667210
  O         0.9924799734        9.6494814849       10.9909360744
  C         0.9863869872        9.6427667544       16.7193979660
  O         0.9887038125        9.6528078050       17.8940253790
  O         0.9881837023        9.6354466587       15.5294424834
  C         5.5355563602        0.5607988564        7.6056361135
  O         5.5310727460        0.5809375662        8.7995883900
  O         5.5312344523        0.5679716137        6.4442683356
  C         5.5339047319        0.5562912799       12.1815977907
  O         5.5351244490        0.5625388407       13.3485733032
  O         5.5342664864        0.5694861999       10.9979155410
  C         5.5204443050        0.5720198530       16.7060613557
  O         5.5222928896        0.5658737525       17.9039323426
  O         5.5228373560        0.5664939319       15.5354926573
  C         5.5189296921        5.1065848710        7.6186045098
  O         5.5263146225        5.1093439363        8.8192696517
  O         5.5370615798        5.1104306208        6.4239786719
  C         5.5341973883        5.1239505706       12.1867070112
  O         5.5124855595        5.1214552960       13.3364237164
  O         5.5375706297        5.1087775104       10.9969068955
  C         5.5296874092        5.1176278250       16.7278369649
  O         5.5255004874        5.1196059974       17.9038706066
     108
 i =        3, time =        1.500, E =     -1337.8865026600
  C         5.6154926302        9.7984545489        7.7679661952
  O         5.6070758084        9.8205711059        8.9707075619
  O         5.6158123961        9.8157346663        6.5502593219
  C         5.6149781154        9.8310433683       12.4028903452
  O         5.6164780574        9.8228668919       13.5701446699
  O         5.6107172071        9.8036460165       11.1858010108
  C         5.6386345134        9.7984219880       17.0104412781
  O         5.6499022346        5.1905137608       15.7976389748
  O         5.6452487600        9.8056898184       18.2232747184
  O         5.6209517067        9.8280088952       15.8027830254
  C        10.2496925699        0.5618425261        7.7330816679
  O        10.2376636752        0.5941211436        8.9479194158
  O        10.2637554789        0.5823055626        6.5613065855
  C        10.2516765952        0.5847032901       12.4035404777
  O        10.2229211494        0.5963360384       13.5863217332
  O        10.2465441986        0.5865729026       11.2031369917
  C        10.2445105378        0.5764386850       17.0012795502
  O        10.2533248130        0.5873257699       18.2267600830
  O        10.2395978248        0.6076957525       15.7853041997
  C        10.2391749524        5.1925057126        7.7576704733
  O        10.2382615448        5.1914799673        8.9132623086
  O        10.2356476370        5.2005110190        6.5286404467
  C        10.2493925958        5.1894992385       12.4244557480
  O        10.2513564757        5.2146710181       13.5949443640
  O        10.2206592500        5.2044270887       11.2046985775
  C        10.2387153143        5.1990291081       16.9892624707
  O        10.2368122327        5.2065494835       18.1974287543
  O        10.2397342625        5.1936848238       15.8009215880
  C        10.2628317671        9.8312640416        7.7334006860
  O        10.2478527392        9.8265141275        8.9750038843
  O        10.2556208883        9.8299832464        6.5409991636
  C        10.2298104760        9.8062141415       12.4290336687
  O        10.2495078707        9.8060618281       13.5760615204
  O        10.2280352098        9.8169311110       11.1755096861
  C        10.2557839745        9.8112367162       17.0033782936
  O        10.2640482220        9.8228355935       18.2191168215
  O        10.2373002043        9.8141340010       15.7809188233
  C         0.9404303061        0.9034824820        1.7776428673
  O         0.9456867665        0.8846413826        2.9791276374
  O         0.9316004811        0.8976944864        0.5800382826
  C         0.9416699334        5.5150739918        1.7787657675
  O         0.9395796452        5.5197365800        2.9601238352
  O         0.9274966523        5.5193702156        0.5869462441
  C         0.9336422277       10.1264158483        1.7831775895
  O         0.9471785446       10.1121846706        2.9913163739
  O         0.9627987052       10.1363927539        0.5677661305
  C         5.5569289129        0.9031851999        1.7856495655
  O         5.5544023623        0.9115660896        2.9873264322
  O         5.5599081087        0.9067500508        0.6042376362
  C         5.5460146238        5.5371622608        1.7824737315
  O         5.5863929119        5.5333025867        2.9815425537
  O         5.5619898373        5.5230157658        0.5707596978
  C         5.5564879223       10.1089502739        1.7661413915
  O         5.5488250345       10.1315402996        2.9949634043
  O         5.5580464184       10.1268393524        0.6110286744
  C        10.1732430757        0.9204822052        1.7784808203
  O        10.1755090115        0.9211927933        2.9892664033
  O        10.1707457181        0.8999505614        0.5807773283
  C        10.1826293116        5.5362720978        1.7830389033
  O        10.1601845401        5.5224520452        2.9781144507
  O        10.1753941997        5.5155735352        0.6025427789
  C        10.1685647820       10.1515638437        1.7623999735
  O        10.1882561474       10.1205371636        2.9863468892
  O        10.1660782116       10.1526402917        0.5768065644
  C         1.0162560864        0.5967605411        7.7592051420
  O         1.0179583357        0.6023355800        8.9563614621
  O         1.0110017671        0.5835519739        6.5502320246
  C         1.0108842175        0.5464319730       12.4145750707
  O         1.0204005402        0.6099038135       13.5894781388
  O         0.9968324534        0.5752542873       11.2035559060
  C         0.9803792073        0.5886617788       17.0007107225
  O         1.0248067454        0.5711460464       18.2080391411
  O         1.0011605754        0.5759737173       15.7894237007
  C         0.9846488639        5.1928725060        7.7257867365
  O         0.9934433265        5.2209576006        8.9390260940
  O         1.0118978743        5.1800884552        6.5456457070
  C         1.0073817683        5.1813449137       12.4051513009
  O         1.0359596328        5.1913414151       13.5817487590
  O         1.0207676359        5.2221132729       11.1759931399
  C         1.0177180622        5.1840150069       17.0098976359
  O         0.9881769900        5.1981814730       18.2061747278
  O         1.0248265104        5.2087103723       15.7897371689
  C         0.9992632488        9.8099517404        7.7365780618
  O         1.0151743668        9.8256649078        8.9479237383
  O         1.0274244975        9.8129967318        6.5473725896
  C         0.9952231907        9.8251794094       12.4268853040
  O         1.0226655206        9.8010796903       13.5876469247
  O         1.0151927849        9.8113418714       11.1881335372
  C         1.0051835160        9.8020433347       17.0164836159
  O         1.0093432931        9.8168833919       18.2142125214
  O         1.0089058134        9.7902223590       15.7954326874
  C         5.6341627483        0.5706513350        7.7253689088
  O         5.6274036756        0.6012462840        8.9508437943
  O         5.6276334902        0.5814871212        6.5507428264
  C         5.6316643288        0.5642172817       12.4090120377
  O         5.6335067619        0.5733311845       13.5872610018
  O         5.6322128422        0.5835771347       11.1996236504
  C         5.6113191261        0.5879044903       16.9981976869
  O         5.6140935946        0.5780310040       18.2275878962
  O         5.6149731744        0.5791698971       15.8052047175
  C         5.6090593880        5.1927854044        7.7440897862
  O         5.6202092062        5.1969691579        8.9809145442
  O         5.6364186018        5.1986064805        6.5200973124
  C         5.6321196674        5.2189791681       12.4157837280
  O         5.5993219793        5.2152357719       13.5695562212
  O         5.6371941734        5.1961001569       11.1984042264
  C         5.6252848461        5.2094668544       17.0304498043
  O         5.6189335436        5.2126325636       18.2280018762
     108
 i =        4, time =        2.000, E =     -1340.6249408109
  C         5.7284299566        9.9897852874        7.9269562217
  O         5.7171532123       10.0192876379        9.1611881928
  O         5.7288888120       10.0129375930        6.6791408977
  C         5.7277250915       10.0329277204       12.6790096899
  O         5.7297758114       10.0223968776       13.8562698724
  O         5.7220413835        9.9970204396       11.4294737960
  C         5.7595028447        9.9894244240       17.3726472929
  O         5.7745737477        5.2950376969       16.1242350520
  O         5.7683250233       10.0002007121       18.6160893224
  O         5.7357733471       10.0294721405       16.1307907161
  C        10.4606011670        0.5699111640        7.8821920906
  O        10.4429871358        0.6150689043        9.1307651257
  O        10.4783263177        0.5988946942        6.6912365277
  C        10.4626054254        0.6015223650       12.6816963277
  O        10.4233434913        0.6179763467       13.8781106794
  O        10.4551496725        0.6046403957       11.4511412786
  C        10.4537769566        0.5897003272       17.3590957735
  O        10.4646552122        0.6052677317       18.6231172991
  O        10.4457551405        0.6328700218       16.1056466759
  C        10.4441906979        5.2977121252        7.9102240659
  O        10.4426605164        5.2962903797        9.0837411378
  O        10.4396036206        5.3085120653        6.6493480095
  C        10.4575286197        5.2936647725       12.7084895417
  O        10.4607721234        5.3275135960       13.8893815090
  O        10.4198358756        5.3136805690       11.4552854229
  C        10.4431966736        5.3065043817       17.3439929025
  O        10.4414047664        5.3167939815       18.5802088554
  O        10.4453198379        5.2992734212       16.1277480216
  C        10.4785104006       10.0362139315        7.8825865472
  O        10.4566379615       10.0281500295        9.1674757604
  O        10.4674550502       10.0331416110        6.6635478229
  C        10.4333828886       10.0017929877       12.7132589520
  O        10.4588565976       10.0007832475       13.8655813205
  O        10.4305125531       10.0155972467       11.4147953593
  C        10.4687404013       10.0093673350       17.3613787374
  O        10.4788919557       10.0242124558       18.6124828549
  O        10.4427307190       10.0119282187       16.0997945780
  C         0.9620530454        0.9250230897        1.7929700544
  O         0.9703488926        0.9009852818        3.0256246489
  O         0.9517902847        0.9185544928        0.5758059586
  C         0.9667363426        5.6268742030        1.7940796875
  O         0.9633703047        5.6331750561        2.9984301562
  O         0.9475042530        5.6324611434        0.5863127493
  C         0.9528273803       10.3284690405        1.7998906293
  O         0.9722883176       10.3082376510        3.0419291731
  O         0.9934287501       10.3402695115        0.5595973647
  C         5.6705223009        0.9275302426        1.8049005574
  O         5.6671422912        0.9382545616        3.0345310299
  O         5.6745542607        0.9316225087        0.6092439345
  C         5.6558770044        5.6565005488        1.7990410018
  O         5.7100124626        5.6513909455        3.0270684112
  O         5.6773237620        5.6373287246        0.5647226297
  C         5.6699223597       10.3021963480        1.7803825662
  O         5.6596586564       10.3329716859        3.0442146020
  O         5.6720830497       10.3265187450        0.6172396589
  C        10.3786766857        0.9478074111        1.7943934248
  O        10.3806118463        0.9498427226        3.0391356313
  O        10.3739067138        0.9216819356        0.5767803609
  C        10.3882694886        5.6553663066        1.8009998282
  O        10.3588124972        5.6368374594        3.0223631049
  O        10.3788788971        5.6273692952        0.6070280205
  C        10.3726474596       10.3622173759        1.7733664145
  O        10.3975500819       10.3195049266        3.0348488388
  O        10.3678079569       10.3619367197        0.5708758792
  C         1.0431900710        0.6171287740        7.9158420085
  O         1.0468620853        0.6260200703        9.1427109004
  O         1.0372994206        0.6004380067        6.6772085474
  C         1.0365920355        0.5498866539       12.6960975159
  O         1.0500681941        0.6362183577       13.8826630677
  O         1.0184372128        0.5895253145       11.4517390431
  C         0.9948735024        0.6063726839       17.3578329761
  O         1.0553893087        0.5836627648       18.5971874681
  O         1.0243050328        0.5903227067       16.1112458444
  C         1.0030863177        5.2982251170        7.8705940226
  O         1.0151945823        5.3359420148        9.1174307858
  O         1.0395357806        5.2809890188        6.6716057177
  C         1.0339440904        5.2827455400       12.6820889349
  O         1.0716463396        5.2961148423       13.8713973789
  O         1.0510303565        5.3374378599       11.4165118043
  C         1.0478288657        5.2863409760       17.3708975676
  O         1.0073516086        5.3055437484       18.5928087189
  O         1.0565924810        5.3194849475       16.1132394022
  C         1.0199865104       10.0073814250        7.8861461219
  O         1.0432654961       10.0270203982        9.1308708226
  O         1.0592002626       10.0105118373        6.6725368175
  C         1.0155072686       10.0275302917       12.7113803865
  O         1.0532861540        9.9940893830       13.8807352080
  O         1.0427737488       10.0080311697       11.4315053394
  C         1.0282430780        9.9966666239       17.3788255091
  O         1.0347663509       10.0162117950       18.6059747430
  O         1.0345883726        9.9798532854       16.1198138180
  C         5.7535086490        0.5843162182        7.8707134941
  O         5.7444565260        0.6255387665        9.1332287602
  O         5.7447386197        0.5988300286        6.6785139318
  C         5.7501539825        0.5762469072       12.6881191027
  O         5.7526209605        0.5879862261       13.8788890740
  O         5.7508868839        0.6013981992       11.4480468548
  C         5.7228074020        0.6078370300       17.3569768723
  O         5.7265098579        0.5938189721       18.6218341581
  O         5.7277728907        0.5956386267       16.1337110803
  C         5.7198351369        5.2980888303        7.8945416046
  O         5.7347739452        5.3037194169        9.1743049313
  O         5.7564982580        5.3059141328        6.6372741530
  C         5.7507951584        5.3331914341       12.6956046620
  O         5.7067127557        5.3282102072       13.8562574201
  O         5.7575595143        5.3025415869       11.4467772746
  C         5.7415838412        5.3204695199       17.3991777129
  O         5.7330038145        5.3249684696       18.6233575175
     108
 i =        5, time =        2.500, E =     -1343.4302107689
  C         5.8418019947       10.1804740866        8.0830907338
  O         5.8276745463       10.2173146474        9.3510124733
  O         5.8424166342       10.2094799428        6.8069379343
  C         5.8408977819       10.2337350117       12.9614897545
  O         5.8435174269       10.2211687012       14.1463958171
  O         5.8338090921       10.1898407485       11.6800335200
  C         5.8808374488       10.1796409695       17.7402595017
  O         5.8997006107        5.3999846335       16.4536310526
  O         5.8918685609       10.1943562342       19.0137697508
  O         5.8510491103       10.2302520300       16.4614290051
  C        10.6717744010        0.5783106680        8.0293666209
  O        10.6479752949        0.6372276220        9.3126953196
  O        10.6926384207        0.6166505619        6.8187140324
  C        10.6733815871        0.6192958075       12.9674331202
  O        10.6234206044        0.6408344994       14.1736582456
  O        10.6634560633        0.6238635929       11.7053386519
  C        10.6635265396        0.6033778567       17.7216309878
  O        10.6759321938        0.6241184585       19.0255544589
  O        10.6516474399        0.6590320758       16.4275992252
  C        10.6484589691        5.4033460601        8.0578547885
  O        10.6462436515        5.4014750881        9.2528886153
  O        10.6429725696        5.4169537763        6.7682963652
  C        10.6647689798        5.3982574918       12.9990988206
  O        10.6696949025        5.4408226061       14.1877167600
  O        10.6185834380        5.4233103417       11.7129503286
  C        10.6468297660        5.4144274413       17.7038485891
  O        10.6454673132        5.4275538472       18.9668795439
  O        10.6504459558        5.4052548754       16.4567931081
  C        10.6946906527       10.2415867767        8.0297157326
  O        10.6650943161       10.2294216331        9.3595232871
  O        10.6790688419       10.2360150426        6.7832621291
  C        10.6368772994       10.1972816649       13.0031835072
  O        10.6678107129       10.1951173642       14.1597707826
  O        10.6327914596       10.2139579319       11.6607079744
  C        10.6820423799       10.2079945395       17.7237885549
  O        10.6935689430       10.2256798530       19.0116357851
  O        10.6479399131       10.2095585346       16.4202760488
  C         0.9843676686        0.9472252095        1.8017463325
  O         0.9962233620        0.9184914426        3.0672110563
  O         0.9733295459        0.9406433585        0.5686707980
  C         0.9936991366        5.7390872140        1.8025921744
  O         0.9887128265        5.7470533430        3.0314557394
  O         0.9692292245        5.7458972588        0.5830930604
  C         0.9726173551       10.5307133459        1.8096782304
  O         0.9985579466       10.5040344831        3.0875783037
  O         1.0252841839       10.5436612673        0.5487554838
  C         5.7845688704        0.9536423421        1.8183612446
  O         5.7803384092        0.9664322045        3.0760572420
  O         5.7896645240        0.9578689090        0.6114233869
  C         5.7662238170        5.7762486091        1.8087808970
  O         5.8340769793        5.7699380096        3.0670596437
  O         5.7931035211        5.7519726900        0.5562728321
  C         5.7837978543       10.4945947482        1.7900636799
  O         5.7709486394       10.5337829903        3.0874107448
  O         5.7866021534       10.5255834484        0.6198745620
  C        10.5842869479        0.9758004310        1.8039170653
  O        10.5854698072        0.9795682469        3.0840072283
  O        10.5766601241        0.9447206927        0.5698614402
  C        10.5928774970        5.7749066590        1.8129463661
  O        10.5568103752        5.7516870293        3.0610802550
  O        10.5815766239        5.7395143487        0.6087538071
  C        10.5771057093       10.5730658541        1.7783721108
  O        10.6065047471       10.5182860061        3.0781614705
  O        10.5692524481       10.5706555104        0.5616851107
  C         1.0707777045        0.6381139955        8.0697154535
  O         1.0769768952        0.6508815450        9.3285919996
  O         1.0647916563        0.6183922106        6.8022680480
  C         1.0633199829        0.5540798081       12.9849123313
  O         1.0809679316        0.6637963649       14.1798038998
  O         1.0413159364        0.6049805286       11.7061170072
  C         1.0097801619        0.6246857321       17.7193702215
  O         1.0869037815        0.5971639634       18.9917039979
  O         1.0486595787        0.6056826384       16.4347445557
  C         1.0231766437        5.4040348263        8.0125297116
  O         1.0386542522        5.4513915203        9.2941075667
  O         1.0687133923        5.3822661881        6.7955116799
  C         1.0623019227        5.3846065471       12.9654599219
  O         1.1087468145        5.4012695101       14.1647547516
  O         1.0826117877        5.4531787216       11.6640247814
  C         1.0796943144        5.3891212567       17.7366339852
  O         1.0279333559        5.4133971283       18.9839868360
  O         1.0897424552        5.4306745088       16.4392199878
  C         1.0410562762       10.2050348249        8.0332732893
  O         1.0726484771       10.2280089474        9.3129518870
  O         1.0920885928       10.2078427373        6.7951893671
  C         1.0367651171       10.2299883752       13.0022919934
  O         1.0852536009       10.1866771315       14.1781638862
  O         1.0714360350       10.2043728245       11.6813611307
  C         1.0517905874       10.1914917108       17.7455664003
  O         1.0612053411       10.2156108397       19.0035384178
  O         1.0614266148       10.1693039630       16.4462347980
  C         5.8733206544        0.5995238581        8.0136481152
  O         5.8619850829        0.6513507306        9.3139725361
  O         5.8623006706        0.6176579156        6.8042792643
  C         5.8691184094        0.5901963149       12.9741751087
  O         5.8722043200        0.6042241318       14.1742556110
  O         5.8700279701        0.6206361558       11.7033364117
  C         5.8347254008        0.6294537848       17.7215810424
  O         5.8393351842        0.6109530265       19.0209191443
  O         5.8410269020        0.6136099333       16.4646556186
  C         5.8311059415        5.4038223677        8.0418000840
  O         5.8497705618        5.4108786492        9.3667365877
  O         5.8770176841        5.4136336816        6.7522191601
  C         5.8699757872        5.4477963976       12.9812285711
  O         5.8145063754        5.4416120340       14.1475355048
  O         5.8783936370        5.4094070120       11.7021239213
  C         5.8583659785        5.4318800714       17.7730826305
  O         5.8474886795        5.4378501356       19.0243143308
     108
 i =        6, time =        3.000, E =     -1346.2037433212
  C         5.9426733019       10.3482731336        8.2182487059
  O         5.9257480948       10.3922796951        9.5190379763
  O         5.9434684539       10.3829998357        6.9188114090
  C         5.9415639278       10.4110159380       13.2213189738
  O         5.9447720646       10.3967853322       14.4089881999
  O         5.9331139802       10.3597653617       11.9118806392
  C         5.9896101120       10.3468192438       18.0743574132
  O         6.0122057498        5.4934180967       16.7498624789
  O         6.0028372134       10.3657777516       19.3742461709
  O         5.9538392096       10.4078973689       16.7587628066
  C        10.8596530476        0.5856904550        8.1564466539
  O        10.8292096241        0.6590109104        9.4724541610
  O        10.8831192799        0.6341158740        6.9289857197
  C        10.8604251213        0.6365967037       13.2317271744
  O        10.7997926529        0.6633063563       14.4412013538
  O        10.8479834141        0.6427314618       11.9400930416
  C        10.8503216225        0.6160240906       18.0500045517
  O        10.8636494328        0.6423642328       19.3920227801
  O        10.8338474944        0.6845535884       16.7151987287
  C        10.8286481002        5.4974534749        8.1823991796
  O        10.8256816613        5.4950794863        9.3993300575
  O        10.8224310253        5.5138416798        6.8705719106
  C        10.8477506121        5.4913394236       13.2668749579
  O        10.8547525736        5.5425589897       14.4582853751
  O        10.7936425255        5.5213021775       11.9518384169
  C        10.8263166994        5.5108146142       18.0299015868
  O        10.8256352672        5.5268052532       19.3152786647
  O        10.8317543971        5.4996681433       16.7520913872
  C        10.8877963953       10.4248037881        8.1565471480
  O        10.8497739370       10.4078385529        9.5300231273
  O        10.8669298094       10.4160450940        6.8853910289
  C        10.8168103802       10.3702008628       13.2693745732
  O        10.8529188311       10.3666524302       14.4270010362
  O        10.8114588630       10.3895317988       11.8878416310
  C        10.8721724998       10.3846662606       18.0517443094
  O        10.8845190010       10.4047332157       19.3744626580
  O        10.8295146459       10.3845820004       16.7063920690
  C         1.0052258997        0.9680068281        1.8001732649
  O         1.0210148044        0.9350299663        3.0967540818
  O         0.9939563051        0.9617895241        0.5579226250
  C         1.0201090501        5.8390132977        1.8005941689
  O         1.0131694689        5.8486480238        3.0526853898
  O         0.9902551687        5.8469645793        0.5762979521
  C         0.9908832506       10.7098096376        1.8086385073
  O         1.0236759540       10.6764188228        3.1210068913
  O         1.0559499614       10.7233252714        0.5346239201
  C         5.8862639766        0.9791519792        1.8221802374
  O         5.8812001802        0.9936916486        3.1049439900
  O         5.8924221659        0.9830887300        0.6097055169
  C         5.8643290222        5.8836101878        1.8078980510
  O         5.9456501459        5.8761740796        3.0945838279
  O         5.8964999357        5.8542196761        0.5445539176
  C         5.8853068056       10.6631972004        1.7916304082
  O         5.8699292437       10.7109096390        3.1175250869
  O         5.8887977541       10.7010144874        0.6177977860
  C        10.7666237720        1.0023241102        1.8032140240
  O        10.7667377596        1.0081076909        3.1166319191
  O        10.7556938360        0.9668902742        0.5592982865
  C        10.7732384502        5.8820994264        1.8150985632
  O        10.7310816148        5.8542771484        3.0874267167
  O        10.7603329347        5.8393131739        0.6066632029
  C        10.7585435472       10.7606600329        1.7738162460
  O        10.7917400790       10.6937125491        3.1091096312
  O        10.7471402019       10.7554845975        0.5485315163
  C         1.0965859637        0.6582375554        8.2026129499
  O         1.1057599408        0.6753141121        9.4927567040
  O         1.0910223251        0.6359381609        6.9106990278
  C         1.0886463935        0.5577270650       13.2518634237
  O         1.1105492268        0.6910121629       14.4491105432
  O         1.0630546730        0.6201408506       11.9410238611
  C         1.0227340850        0.6421047368       18.0464559794
  O         1.1167908483        0.6102131958       19.3493962461
  O         1.0717496433        0.6205665997       16.7239648565
  C         1.0424331556        5.4983613591        8.1335882201
  O         1.0612741745        5.5552253450        9.4477948664
  O         1.0968280093        5.4720103482        6.9024437174
  C         1.0898497712        5.4750446458       13.2262697128
  O         1.1445640856        5.4948519543       14.4301936332
  O         1.1128772226        5.5572411145       11.8930261359
  C         1.1106441959        5.4804585229       18.0681853138
  O         1.0474598050        5.5097459433       19.3375878740
  O         1.1216302435        5.5302440846       16.7316834566
  C         1.0600862541       10.3803989508        8.1597670988
  O         1.1007880061       10.4061384452        9.4728971474
  O         1.1235482621       10.3825046593        6.9005856057
  C         1.0566456619       10.4100061945       13.2702577997
  O         1.1160028788       10.3564308865       14.4481878285
  O         1.0986767010       10.3779096043       11.9121670392
  C         1.0733656521       10.3640582016       18.0778429903
  O         1.0861944987       10.3925910523       19.3647626291
  O         1.0869233800       10.3362349435       16.7387526361
  C         5.9805894082        0.6147199389        8.1361712097
  O         5.9670171272        0.6769560611        9.4718708878
  O         5.9673441906        0.6363632295        6.9131106084
  C         5.9755681054        0.6045551693       13.2380751318
  O         5.9792598024        0.6204876776       14.4417030230
  O         5.9766424400        0.6397053157       11.9397341724
  C         5.9341642981        0.6510995821       18.0531012341
  O         5.9396487248        0.6278908796       19.3827826635
  O         5.9418092625        0.6315288216       16.7621149146
  C         5.9299956759        5.4980335519        8.1677154715
  O         5.9522454304        5.5064673827        9.5370847188
  O         5.9849557287        5.5097784509        6.8500109169
  C         5.9766817410        5.5507166071       13.2434123138
  O         5.9098218469        5.5433982753       14.4118832577
  O         5.9866847587        5.5047349119       11.9386523214
  C         5.9626828940        5.5316587688       18.1131949441
  O         5.9494490252        5.5392425707       19.3888924527
     108
 i =        7, time =        3.500, E =     -1348.8811065254
  C         6.0304309444       10.4923845644        8.3313292976
  O         6.0107797087       10.5433171181        9.6637801542
  O         6.0314403543       10.5326315365        7.0141458318
  C         6.0291134504       10.5639035716       13.4562867296
  O         6.0329348062       10.5483809709       14.6423820925
  O         6.0193584143       10.5059395788       12.1235933374
  C         6.0851767859       10.4901699209       18.3733719897
  O         6.1114235312        5.5747919486       17.0116318218
  O         6.1005868629       10.5135779113       19.6956977936
  O         6.0435419115       10.5615073337       17.0215478917
  C        11.0231508619        0.5919731723        8.2622298234
  O        10.9857047763        0.6801762800        9.6083702229
  O        11.0487116871        0.6511369573        7.0215546017
  C        11.0226780363        0.6532853479       13.4722112232
  O        10.9515288407        0.6851288727       14.6789577119
  O        11.0077367326        0.6610333608       12.1538707955
  C        11.0131781878        0.6274900746       18.3426892261
  O        11.0267850711        0.6598154013       19.7207629234
  O        10.9913703557        0.7092041633       16.9670943851
  C        10.9838643374        5.5794746395        8.2828019306
  O        10.9800755932        5.5765444990        9.5211071671
  O        10.9770785600        5.5985979245        6.9553966109
  C        11.0055728563        5.5723521281       13.5090191914
  O        11.0150330175        5.6321419214       14.6993736918
  O        10.9441397193        5.6070731486       12.1701426696
  C        10.9807849990        5.5950947953       18.3205456285
  O        10.9809748061        5.6139619322       19.6234005240
  O        10.9883138869        5.5819527484       17.0123841386
  C        11.0567453570       10.5848352800        8.2617903262
  O        11.0096904570       10.5624510078        9.6775541089
  O        11.0299971475       10.5722312309        6.9693473833
  C        10.9721484207       10.5195821158       13.5090484491
  O        11.0132236725       10.5144828972       14.6655376818
  O        10.9655381481       10.5413724486       12.0950045259
  C        11.0380986453       10.5384298569       18.3437492025
  O        11.0506970553       10.5604106576       19.6991183409
  O        10.9864750335       10.5360589261       16.9567658036
  C         1.0245756111        0.9872949746        1.7888676541
  O         1.0445106749        0.9504195090        3.1142004202
  O         1.0134533361        0.9817868287        0.5439805004
  C         1.0456200671        5.9260560952        1.7888335339
  O         1.0364180945        5.9373519006        3.0627511123
  O         1.0102469102        5.9350606476        0.5661070346
  C         1.0075801417       10.8646117184        1.7972644707
  O         1.0474244875       10.8244173078        3.1419500039
  O         1.0851561392       10.8782573007        0.5176378024
  C         5.9749993686        1.0037101867        1.8168020616
  O         5.9691269859        1.0196935785        3.1212907278
  O         5.9822171600        1.0069374742        0.6042157618
  C         5.9496302746        5.9779551189        1.7970017755
  O         6.0440690961        5.9694827005        3.1097990001
  O         5.9868974350        5.9434604506        0.5298099459
  C         5.9738379896       10.8071836005        1.7858331562
  O         5.9560088161       10.8634619884        3.1345661885
  O         5.9780648106       10.8519426525        0.6111325633
  C        10.9245401163        1.0272940777        1.7928409233
  O        10.9233899503        1.0352565193        3.1367709177
  O        10.9100175161        0.9879785071        0.5454927753
  C        10.9284621613        5.9763157250        1.8080165618
  O        10.8807790141        5.9440073224        3.1016760879
  O        10.9142724928        5.9261689383        0.6008897050
  C        10.9158398263       10.9238187159        1.7605783855
  O        10.9522377992       10.8448052533        3.1275660524
  O        10.9005052426       10.9154036917        0.5318225445
  C         1.1204542361        0.6773689292        8.3133441173
  O         1.1329383340        0.6990936687        9.6335681914
  O         1.1157773994        0.6529068013        7.0019970557
  C         1.1123636244        0.5607153709       13.4944075680
  O         1.1385213499        0.7176257111       14.6887748281
  O         1.0834304685        0.6347995054       12.1548881518
  C         1.0335459757        0.6584592686       18.3375828693
  O         1.1447801360        0.6226550302       19.6683075479
  O         1.0933258981        0.6347872447       16.9775854557
  C         1.0605566451        5.5806605349        8.2327600931
  O         1.0827228483        5.6468293392        9.5767689094
  O         1.1235323790        5.5496718346        6.9916804985
  C         1.1162302865        5.5535355990       13.4623021468
  O         1.1787537148        5.5763045916       14.6659907425
  O         1.1414876283        5.6490029874       12.1022248873
  C         1.1402964156        5.5598281349       18.3640054232
  O         1.0656618392        5.5940109158       19.6516857750
  O         1.1519221425        5.6175989566       16.9892789858
  C         1.0769356258       10.5324686796        8.2644126738
  O         1.1274059175       10.5604568506        9.6090212213
  O         1.1533411228       10.5335189249        6.9881780551
  C         1.0749672742       10.5666129921       13.5125162717
  O         1.1452404924       10.5024368576       14.6890251175
  O         1.1242371357       10.5277053201       12.1225618572
  C         1.0927534219       10.5133869346       18.3741767528
  O         1.1095096055       10.5461856388       19.6877578546
  O         1.1108272071       10.4797529833       16.9960803435
  C         6.0746786296        0.6296466700        8.2372498025
  O         6.0589343806        0.7020286850        9.6053079742
  O         6.0592489634        0.6546568662        7.0043150853
  C         6.0688786966        0.6190500860       13.4774041905
  O         6.0731621397        0.6365109413       14.6795163989
  O         6.0701048586        0.6583306118       12.1555783282
  C         6.0205270954        0.6724500229       18.3499549823
  O         6.0268484766        0.6443952311       19.7056257160
  O         6.0295146818        0.6491429062       17.0248715176
  C         6.0159311819        5.5801656329        8.2711149690
  O         6.0415813369        5.5899146083        9.6839478755
  O         6.0796721969        5.5937744494        6.9298754029
  C         6.0703058775        5.6413459597       13.4796828412
  O         5.9920522963        5.6329822088       14.6476186494
  O         6.0818030586        5.5879683502       12.1546800755
  C         6.0539337773        5.6192101667       18.4179361054
  O         6.0382780648        5.6285664921       19.7153579404
     108
 i =        8, time =        4.000, E =     -1351.2829080300
  C         6.1099975080       10.6215979774        8.4288751193
  O         6.0876915329       10.6791967038        9.7925494746
  O         6.1112647617       10.6671416632        7.0986379624
  C         6.1084715794       10.7012123020       13.6757579401
  O         6.1129386611       10.6847410898       14.8584027658
  O         6.0974677201       10.6371373760       12.3242062643
  C         6.1724756956       10.6184982961       18.6525347129
  O         6.2022904085        5.6486765313       17.2532609242
  O         6.1900638885       10.6465057329       19.9945601769
  O         6.1251028259       10.6998513148       17.2641815368
  C        11.1712815324        0.5976594213        8.3531648963
  O        11.1265431637        0.7011288814        9.7274902519
  O        11.1984857990        0.6681611973        7.1022356074
  C        11.1692177751        0.6698109062       13.6979297658
  O        11.0877362109        0.7066951793       14.8987279950
  O        11.1518188265        0.6791660677       12.3555307048
  C        11.1611944365        0.6382214827       18.6149776797
  O        11.1744193477        0.6769030089       20.0283141931
  O        11.1333005501        0.7334160579       17.1974942727
  C        11.1232513322        5.6539699702        8.3657281927
  O        11.1185826829        5.6504316135        9.6249348423
  O        11.1160674736        5.6757817464        7.0282623375
  C        11.1474072841        5.6458429212       13.7341776194
  O        11.1596989448        5.7141591944       14.9228002504
  O        11.0792037546        5.6851883805       12.3763822815
  C        11.1194039939        5.6718308931       18.5909833330
  O        11.1206118968        5.6935914885       19.9074262634
  O        11.1292480225        5.6566727360       17.2520525688
  C        11.2105688338       10.7303380405        8.3517952973
  O        11.1539405504       10.7019837751        9.8095260184
  O        11.1773396339       10.7132625012        7.0408259486
  C        11.1119328802       10.6541073347       13.7309268159
  O        11.1578659178       10.6473531303       14.8871536756
  O        11.1041224696       10.6782000562       12.2915662741
  C        11.1888933867       10.6779842383       18.6151312741
  O        11.2011810277       10.7014312534       20.0020498033
  O        11.1279070291       10.6726956194       17.1855689802
  C         1.0432901095        1.0059047557        1.7710358024
  O         1.0674395831        0.9653479398        3.1231170757
  O         1.0325221344        1.0013001242        0.5275998201
  C         1.0708633765        6.0050579122        1.7706539411
  O         1.0591162307        6.0180071913        3.0659499041
  O         1.0298305093        6.0150268555        0.5531100372
  C         1.0235825304       11.0039613297        1.7786287774
  O         1.0705379894       10.9570139622        3.1537094499
  O         1.1136341192       11.0174508688        0.4985655885
  C         6.0556500667        1.0279175335        1.8050722298
  O         6.0489967097        1.0450761696        3.1288131375
  O         6.0639297219        1.0300354235        0.5955688807
  C         6.0270193351        6.0641403227        1.7792423126
  O         6.1342128325        6.0547200752        3.1164807285
  O         6.0691793177        6.0245321641        0.5126748497
  C         6.0542641591       10.9356154621        1.7757988555
  O         6.0340606849       11.0004841023        3.1421522051
  O         6.0592863733       10.9874233949        0.6005234216
  C        11.0669332387        1.0515437576        1.7759176235
  O        11.0644349313        1.0617463559        3.1477793459
  O        11.0486816839        1.0086444637        0.5291726707
  C        11.0676788473        6.0624155000        1.7947150916
  O        11.0150014077        6.0257304372        3.1077244831
  O        11.0525086260        6.0049178952        0.5920530108
  C        11.0578882325       11.0714083168        1.7421666614
  O        11.0970357554       10.9805564967        3.1370157059
  O        11.0384064846       11.0594281047        0.5123123629
  C         1.1432686926        0.6960115773        8.4083720136
  O         1.1592966924        0.7226601923        9.7581544727
  O         1.1398668998        0.6697322147        7.0819341224
  C         1.1352744246        0.5634214204       13.7213936583
  O         1.1656532560        0.7440555251       14.9105634501
  O         1.1032141648        0.6493393588       12.3565292090
  C         1.0430022347        0.6741984522       18.6080658595
  O         1.1716729844        0.6349249529       19.9647326107
  O         1.1141585404        0.6487602113       17.2098576233
  C         1.0782656328        5.6555092897        8.3167263216
  O         1.1036959593        5.7307634393        9.6879849734
  O         1.1495339063        5.6197954987        7.0687897879
  C         1.1421318486        5.6246451143       13.6828828168
  O         1.2120644622        5.6501916287       14.8839429795
  O         1.1691920940        5.7330246779       12.3008638452
  C         1.1693498244        5.6318079720       18.6393631336
  O         1.0832726145        5.6707509120       19.9425535310
  O         1.1813843642        5.6972996952       17.2262540893
  C         1.0924903842       10.6698957810        8.3536518091
  O         1.1532688400       10.6996864076        9.7283591015
  O         1.1823087919       10.6695603354        7.0636917711
  C         1.0925200236       10.7085480619       13.7377438996
  O         1.1737474937       10.6334170100       14.9124507878
  O         1.1488927038       10.6624832159       12.3216428976
  C         1.1107687685       10.6481340862       18.6499041153
  O         1.1319531115       10.6850926808       19.9889177621
  O         1.1339168100       10.6085505994       17.2325256328
  C         6.1605261131        0.6446663011        8.3235246298
  O         6.1426782034        0.7269264748        9.7213696494
  O         6.1429549942        0.6728749354        7.0834946088
  C         6.1539929469        0.6339897380       13.7012071800
  O         6.1588589423        0.6526371077       14.8995274628
  O         6.1553594474        0.6768599171       12.3595850581
  C         6.0987437404        0.6938302312       18.6273658923
  O         6.1058648014        0.6608462597       20.0059067454
  O         6.1090725446        0.6668113551       17.2673596402
  C         6.0938590956        5.6547827283        8.3584741587
  O         6.1227074833        5.6657792756        9.8147566284
  O         6.1661061954        5.6701812699        6.9972594412
  C         6.1558164388        5.7242577308       13.6991626993
  O         6.0660924899        5.7149419448       14.8665129332
  O         6.1686985594        5.6636765137       12.3589037802
  C         6.1370705917        5.6990975024       18.7025065333
  O         6.1189114165        5.7104105376       20.0202409252
     108
 i =        9, time =        4.500, E =     -1353.2176772549
  C         6.1852420175       10.7428196618        8.5160018026
  O         6.1603512268       10.8068126197        9.9108588455
  O         6.1868197044       10.7934320055        7.1766625497
  C         6.1835108983       10.8298983092       13.8859368910
  O         6.1886635053       10.8127798646       15.0663622790
  O         6.1713123380       10.7602648272       12.5198642399
  C         6.2553911073       10.7387333960       18.9237675673
  O         6.2886901728        5.7186665564       17.4861602363
  O         6.2751536617       10.7714580873       20.2839934763
  O         6.2024135848       10.8298333512       17.4981584952
  C        11.3111294967        0.6031638069        8.4343774520
  O        11.2588843074        0.7221890414        9.8350605188
  O        11.3395860722        0.6855276136        7.1754878538
  C        11.3072125998        0.6865099771       13.9146184330
  O        11.2155637482        0.7283209595       15.1098438902
  O        11.2873999127        0.6974307862       12.5510186938
  C        11.3015284353        0.6485687591       18.8789270285
  O        11.3136943461        0.6939705782       20.3279921459
  O        11.2667902911        0.7575108099       17.4176508017
  C        11.2539869216        5.7245250265        8.4365592833
  O        11.2484302539        5.7203287025        9.7159341846
  O        11.2466124601        5.7489787954        7.0933070718
  C        11.2804791850        5.7153797483       13.9479470180
  O        11.2959597861        5.7922234867       15.1378400192
  O        11.2059979021        5.7592405074       12.5761597861
  C        11.2493886709        5.7446113445       18.8531981736
  O        11.2517389300        5.7692896092       20.1802750102
  O        11.2617398992        5.7274192532       17.4825747573
  C        11.3563563010       10.8681109668        8.4315778210
  O        11.2896814979       10.8333058947        9.9315811177
  O        11.3160962632       10.8459799769        7.1041544373
  C        11.2432792779       10.7806080294       13.9407556827
  O        11.2940477314       10.7721600462       15.1010911479
  O        11.2343738116       10.8068825229       12.4840758196
  C        11.3316896743       10.8101731369       18.8779870803
  O        11.3431128075       10.8346676486       20.2964685839
  O        11.2609674376       10.8013409829       17.4040131341
  C         1.0620280341        1.0244467089        1.7506089450
  O         1.0903453880        0.9803343781        3.1272439796
  O         1.0516904603        1.0208082393        0.5092970058
  C         1.0963249150        6.0798255982        1.7501052838
  O         1.0817661134        6.0944217545        3.0665454784
  O         1.0494868813        6.0906675293        0.5377094545
  C         1.0395546734       11.1348356955        1.7565700144
  O         1.0935743595       11.0812781082        3.1597430348
  O         1.1419458212       11.1479974116        0.4778895433
  C         6.1320488249        1.0522355329        1.7904076928
  O         6.1246449541        1.0703380254        3.1313890612
  O         6.1413991126        1.0528722392        0.5842060305
  C         6.1003388798        6.1459902358        1.7584674438
  O         6.2199204100        6.1357073463        3.1185720905
  O         6.1471899866        6.1012278665        0.4935624480
  C         6.1304175832       11.0556166194        1.7650571064
  O         6.1079146330       11.1290980118        3.1440932530
  O         6.1363053159       11.1145928731        0.5865034469
  C        11.2008312693        1.0756996291        1.7562666702
  O        11.1969819175        1.0881212419        3.1531835909
  O        11.1788486169        1.0293570674        0.5108196937
  C        11.1980886417        6.1442297653        1.7788124611
  O        11.1408926397        6.1032636947        3.1096203782
  O        11.1822301350        6.0793563790        0.5806022708
  C        11.1916973513       11.2104343160        1.7227055050
  O        11.2332587182       11.1080719627        3.1411139864
  O        11.1679969490       11.1946805930        0.4905087233
  C         1.1657389364        0.7145704344        8.4927694420
  O         1.1854570242        0.7463446167        9.8718475346
  O         1.1639129057        0.6867425946        7.1549346373
  C         1.1579947202        0.5660963912       13.9384511353
  O         1.1925522038        0.7706276055       15.1237391922
  O         1.1229952895        0.6640492618       12.5518592022
  C         1.0517204747        0.6896779184       18.8699975894
  O         1.1981020564        0.6473691960       20.2517614512
  O         1.1348431403        0.6628085426       17.4320871970
  C         1.0961354722        5.7265090724        8.3909256412
  O         1.1247319764        5.8106108327        9.7866042286
  O         1.1753866556        5.6859524460        7.1380163380
  C         1.1680762973        5.6919568963       13.8941519786
  O         1.2450808615        5.7201053435       15.0933594081
  O         1.1965917516        5.8128955501       12.4953301337
  C         1.1983495069        5.7000001750       18.9062497996
  O         1.1008621498        5.7435551631       20.2232329604
  O         1.2106203081        5.7729336551       17.4539368850
  C         1.1074735753       10.7994849727        8.4326081903
  O         1.1789743657       10.8306940542        9.8361468177
  O         1.2111086504       10.7974585891        7.1315085669
  C         1.1099042221       10.8427127266       13.9515655211
  O         1.2021429446       10.7562287821       15.1277064321
  O         1.1732474902       10.7891206549       12.5156387691
  C         1.1280602174       10.7751034013       18.9170741638
  O         1.1541472617       10.8161600366       20.2814010209
  O         1.1567915663       10.7294528391       17.4594666559
  C         6.2420163628        0.6600745254        8.4003691645
  O         6.2221345819        0.7519072266        9.8253227506
  O         6.2223472593        0.6912714730        7.1549227829
  C         6.2347983029        0.6495935966       13.9153137391
  O         6.2402437368        0.6691218770       15.1110675288
  O         6.2362967334        0.6955583529       12.5575362658
  C         6.1726904631        0.7154925782       18.8972890996
  O         6.1805727818        0.6775394613       20.2968146164
  O         6.1843574737        0.6847994144       17.5011118141
  C         6.1676694489        5.7254741082        8.4349389631
  O         6.1995009347        5.7376467994        9.9351672304
  O         6.2481434697        5.7425851148        7.0562815396
  C         6.2371293748        5.8030542873       13.9079593147
  O         6.1357889740        5.7928777295       15.0777845824
  O         6.2512662235        5.7354519337       12.5570766379
  C         6.2159879662        5.7749132671       18.9786996072
  O         6.1952307125        5.7883919439       20.3168228854
     108
 i =       10, time =        5.000, E =     -1354.6968572065
  C         6.2571878890       10.8579685790        8.5940074336
  O         6.2297895702       10.9280674643       10.0195162960
  O         6.2591363038       10.9134270645        7.2492165106
  C         6.2552594969       10.9519213617       14.0861765136
  O         6.2611424721       10.9344159092       15.2686513591
  O         6.2419202145       10.8772358349       12.7103273815
  C         6.3349382116       10.8528267768       19.1900531668
  O         6.3716327152        5.7857231687       17.7137828845
  O         6.3568608671       10.8903545304       20.5679445055
  O         6.2765132549       10.9533591699       17.7270170180
  C        11.4445787248        0.6086239418        8.5073423988
  O        11.3847119235        0.7433590311        9.9317183201
  O        11.4739508046        0.7032619718        7.2423520068
  C        11.4386335269        0.7034121951       14.1211482726
  O        11.3369688253        0.7500090010       15.3147050576
  O        11.4164456618        0.7158353304       12.7400851894
  C        11.4361261581        0.6585915117       19.1377783862
  O        11.4465392480        0.7110710264       20.6237544171
  O        11.3938082647        0.7814864398       17.6308321327
  C        11.3780300498        5.7920915255        8.4970904346
  O        11.3716529897        5.7871934655        9.7952366752
  O        11.3707287463        5.8191330977        7.1512987691
  C        11.4068033515        5.7819044039       14.1495366511
  O        11.4258024192        5.8672862012       15.3468002951
  O        11.3265054343        5.8301775346       12.7689493134
  C        11.3727499637        5.8143846712       19.1103961949
  O        11.3763572494        5.8420055471       20.4457389733
  O        11.3877841094        5.7951510267       17.7074696451
  C        11.4959750834       10.9999560084        8.5024990536
  O        11.4188686455       10.9582974444       10.0446762158
  O        11.4482068470       10.9722424451        7.1602396443
  C        11.3681166510       10.9009407392       14.1379256552
  O        11.4237571891       10.8908235114       15.3095681047
  O        11.3582538351       10.9293071529       12.6726538776
  C        11.4684003015       10.9368583130       19.1356098800
  O        11.4784119058       10.9620131995       20.5863745960
  O        11.3876305274       10.9238679559       17.6153233315
  C         1.0809219181        1.0430270381        1.7313025193
  O         1.1132791123        0.9954495634        3.1292375153
  O         1.0710150755        1.0403206510        0.4892282055
  C         1.1220159560        6.1513693573        1.7309897569
  O         1.1043929733        6.1676024223        3.0673067462
  O         1.0692397492        6.1629828150        0.5200364411
  C         1.0556431840       11.2591235040        1.7348235338
  O         1.1166039957       11.1991587270        3.1625539537
  O         1.1701349073       11.2718475951        0.4557511432
  C         6.2052088224        1.0766711771        1.7760837672
  O         6.1970901959        1.0955038072        3.1318331447
  O         6.2156425241        1.0754832013        0.5702478008
  C         6.1706191491        6.2245108555        1.7383434240
  O         6.3021887870        6.2134483609        3.1188687029
  O         6.2219531201        6.1745260358        0.4725551969
  C         6.2033129458       11.1691906619        1.7566392760
  O         6.1785874988       11.2512967403        3.1432364248
  O         6.2101463133       11.2354461000        0.5693465407
  C        11.3281490112        1.0998681152        1.7375118617
  O        11.3229961495        1.1144272028        3.1555549334
  O        11.3025322719        1.0501127681        0.4905341744
  C        11.3217206863        6.2227734130        1.7637467096
  O        11.2604460965        6.1776194703        3.1101903832
  O        11.3054609334        6.1504816950        0.5666803103
  C        11.3191578261       11.3427851256        1.7057955050
  O        11.3628566636       11.2293324353        3.1425203250
  O        11.2912710984       11.3231297228        0.4665886344
  C         1.1880463115        0.7331348111        8.5678548739
  O         1.2115217395        0.7701325659        9.9753106408
  O         1.1880108839        0.7039573349        7.2220238040
  C         1.1806230310        0.5687357341       14.1445718294
  O         1.2193027115        0.7973696823       15.3306162166
  O         1.1428581117        0.6789288307       12.7406087632
  C         1.0598412087        0.7049548958       19.1266843619
  O         1.2241621380        0.6600510495       20.5333180675
  O         1.1554623446        0.6769607930       17.6476013201
  C         1.1142739843        5.7946249192        8.4572577561
  O         1.1458747477        5.8872951690        9.8733176916
  O         1.2011463578        5.7490953796        7.2002192143
  C         1.1940764041        5.7564289803       14.0954043441
  O         1.2778831524        5.7870066190       15.2966141600
  O         1.2237669189        5.8895475740       12.6855598122
  C         1.2273266850        5.7653793990       19.1677755392
  O         1.1185115010        5.8133782541       20.4976253081
  O         1.2396839239        5.8454400213       17.6756976218
  C         1.1221050363       10.9230682617        8.5027690127
  O         1.2046028778       10.9553581485        9.9330114707
  O         1.2398344456       10.9190824385        7.1925897271
  C         1.1272272831       10.9710017715       14.1532149336
  O         1.2305063226       10.8727490605       15.3370524547
  O         1.1973978139       10.9095233607       12.7044141216
  C         1.1447754422       10.8961288407       19.1788394555
  O         1.1761947316       10.9412593310       20.5691947836
  O         1.1795323796       10.8443451195       17.6803131760
  C         6.3201699382        0.6759014084        8.4695802631
  O         6.2983314889        0.7769031113        9.9178229196
  O         6.2984521682        0.7098166902        7.2195022391
  C         6.3123185904        0.6658012237       14.1188029201
  O         6.3183450391        0.6859309298       15.3165111612
  O         6.3139438261        0.7144072111       12.7490135521
  C         6.2434015760        0.7373982028       19.1627999838
  O         6.2520031148        0.6944826796       20.5822745452
  O         6.2563971801        0.7030758189       17.7297011749
  C         6.2384090060        5.7931947346        8.5020204483
  O         6.2729898657        5.8064656381       10.0461361369
  O         6.3268025070        5.8119327810        7.1076976441
  C         6.3152893972        5.8786788275       14.1056122726
  O         6.2021694050        5.8677316257       15.2836796978
  O         6.3305335918        5.8042490011       12.7487370516
  C         6.2917201396        5.8476042153       19.2492274025
  O         6.2682679057        5.8634793784       20.6090398666
     108
 i =       11, time =        5.500, E =     -1355.9401582353
  C         6.3247348930       10.9652456761        8.6614965413
  O         6.2949303597       11.0411735880       10.1157852714
  O         6.3271143597       11.0253391044        7.3147666060
  C         6.3226227280       11.0655040699       14.2712864441
  O         6.3292750361       11.0478657030       15.4623998921
  O         6.3082050972       10.9862508331       12.8909910013
  C         6.4099856581       10.9590209105       19.4474257959
  O         6.4499977201        5.8488182861       17.9336658223
  O         6.4340374990       11.0013808334       20.8432206800
  O         6.3462992943       11.0685912137       17.9483689083
  C        11.5696339673        0.6139521606        8.5710216419
  O        11.5021343161        0.7643735014       10.0148358099
  O        11.5996392208        0.7211692530        7.3012970620
  C        11.5615559932        0.7203213422       14.3120242309
  O        11.4500644067        0.7715178118       15.5104735064
  O        11.5370459706        0.7341596205       12.9183556596
  C        11.5630386078        0.6681238901       19.3879763268
  O        11.5709807217        0.7280414182       20.9121565041
  O        11.5124498055        0.8051089863       17.8343677842
  C        11.4934527037        5.8556539733        8.5467192582
  O        11.4863937458        5.8500033124        9.8619390506
  O        11.4865383592        5.8852317929        7.2004821826
  C        11.5245045800        5.8444102414       14.3341956642
  O        11.5473248234        5.9383062737       15.5466816706
  O        11.4388611228        5.8969657647       12.9503052355
  C        11.4876188576        5.8801268310       19.3590428910
  O        11.4925797551        5.9106935242       20.7008024563
  O        11.5054910970        5.8588555403       17.9243334125
  C        11.6274020992       11.1239526242        8.5634244680
  O        11.5395980768       11.0750974450       10.1462201525
  O        11.5717191020       11.0901796686        7.2074402682
  C        11.4845071926       11.0132488465       14.3178261080
  O        11.5450946481       11.0015223721       15.5094694121
  O        11.4738479550       11.0436652400       12.8528123460
  C        11.5970399251       11.0561860415       19.3845149229
  O        11.6051048933       11.0816382893       20.8685730777
  O        11.5059918114       11.0384656107       17.8167778209
  C         1.0997098010        1.0613720898        1.7158971127
  O         1.1359362733        1.0104301848        3.1304982238
  O         1.0902005153        1.0595067562        0.4673550319
  C         1.1475831942        6.2186119005        1.7161258705
  O         1.1266698672        6.2364666924        3.0693107858
  O         1.0887686532        6.2308799268        0.5000547092
  C         1.0716119607       11.3749142387        1.7162993732
  O         1.1393422228       11.3088219672        3.1635848832
  O         1.1978602084       11.3871191868        0.4320509907
  C         6.2740378144        1.1008865471        1.7647662622
  O         6.2652417403        1.1202328390        3.1316883883
  O         6.2855677578        1.0975421654        0.5536339814
  C         6.2367962632        6.2985951866        1.7216685295
  O         6.3798941277        6.2868383202        3.1188300766
  O         6.2923852440        6.2432998479        0.4495416134
  C         6.2718609955       11.2745376147        1.7525973669
  O         6.2449981627       11.3652404829        3.1412613363
  O         6.2797251903       11.3481105270        0.5492007604
  C        11.4469826874        1.1237601950        1.7223933426
  O        11.4405970708        1.1403605715        3.1563673578
  O        11.4178889688        1.0705593221        0.4681862903
  C        11.4367422058        6.2969472499        1.7522327383
  O        11.3718363425        6.2477160643        3.1108543615
  O        11.4203535222        6.2172065525        0.5502815841
  C        11.4383409900       11.4665188263        1.6937786980
  O        11.4839157518       11.3424765420        3.1427191210
  O        11.4063739586       11.4428775499        0.4405577339
  C         1.2099638754        0.7515462663        8.6323307352
  O         1.2371720596        0.7937755501       10.0657784035
  O         1.2118732471        0.7211774907        7.2816475917
  C         1.2028750933        0.5711927269       14.3346084580
  O         1.2455628009        0.8240373438       15.5282553475
  O         1.1625036829        0.6937612871       12.9184077909
  C         1.0671499346        0.7198599811       19.3746841015
  O         1.2495140037        0.6728018532       20.8063907453
  O         1.1756962308        0.6910128130       17.8538001772
  C         1.1324321675        5.8588500307        8.5152139456
  O         1.1667793929        5.9597648849        9.9459858351
  O         1.2264888348        5.8082470905        7.2537099658
  C         1.2197686887        5.8170679568       14.2814314200
  O         1.3101328934        5.8498738044       15.4908299615
  O         1.2503709789        5.9619288370       12.8669445287
  C         1.2559190793        5.8269581620       19.4201825752
  O         1.1359425527        5.8792255260       20.7627355295
  O         1.2682194465        5.9137552550       17.8889891748
  C         1.1362071874       11.0387670575        8.5631354415
  O         1.2298296998       11.0718196423       10.0163117807
  O         1.2681584196       11.0326150572        7.2453206211
  C         1.1442473868       11.0915351262       14.3379463058
  O         1.2584820842       10.9811762379       15.5374570539
  O         1.2210590931       11.0218707348       12.8834661199
  C         1.1606808446       11.0093384155       19.4314666612
  O         1.1978124166       11.0585656454       20.8491706268
  O         1.2018437375       10.9514374718       17.8925441909
  C         6.3938660661        0.6919714272        8.5305085800
  O         6.3701704120        0.8016324748        9.9963259292
  O         6.3701680732        0.7282732496        7.2755849891
  C         6.3854367471        0.6823451949       14.3064474324
  O         6.3920505029        0.7028231741       15.5129764839
  O         6.3871924845        0.7331677211       12.9295262201
  C         6.3097906702        0.7592828501       19.4200788920
  O         6.3190615660        0.7114878944       20.8590161620
  O         6.3240921617        0.7214056312       17.9507668065
  C         6.3050014309        5.8569314928        8.5587769910
  O         6.3420627647        5.8712376694       10.1450521422
  O         6.4009499492        5.8772195406        7.1498020616
  C         6.3891800070        5.9500797184       14.2873967313
  O         6.2641614691        5.9384649227       15.4811286058
  O         6.4053704192        5.8690645782       12.9293347442
  C         6.3631623577        5.9161396491       19.5097286899
  O         6.3369167075        5.9346630057       20.8935138969
     108
 i =       12, time =        6.000, E =     -1357.1086921342
  C         6.3859677676       11.0614188514        8.7163374147
  O         6.3538772955       11.1428817442       10.1956072138
  O         6.3888428236       11.1259216701        7.3707402376
  C         6.3836907016       11.1674188224       14.4351115023
  O         6.3911512121       11.1498999544       15.6426032239
  O         6.3682620491       11.0841033493       13.0561276958
  C         6.4785753117       11.0541253832       19.6888073278
  O         6.5218156654        5.9061844916       18.1410932010
  O         6.5047048121       11.1013272928       21.1034035861
  O         6.4098565855       11.1722858796       18.1575280420
  C        11.6828137993        0.6189485790        8.6237579577
  O        11.6077804418        0.7848814190       10.0811690639
  O        11.7132103340        0.7389350711        7.3497245578
  C        11.6725409015        0.7369596602       14.4810119954
  O        11.5514915755        0.7925138776       15.6922146841
  O        11.6457801198        0.7520938780       13.0804690293
  C        11.6788118063        0.6769048124       19.6229759323
  O        11.6835498724        0.7446360943       21.1859788230
  O        11.6193302572        0.8280464121       18.0233625132
  C        11.5968476458        5.9134397609        8.5843810008
  O        11.5892960371        5.9069919232        9.9158339402
  O        11.5906590030        5.9454868632        7.2381094339
  C        11.6302075531        5.9011557503       14.4965324439
  O        11.6571071935        6.0034594912       15.7323393629
  O        11.5397174345        5.9578096001       13.1149601377
  C        11.5906299517        5.9400543837       19.5926766817
  O        11.5970244541        5.9735604259       20.9398300108
  O        11.6114834695        5.9167639133       18.1285080915
  C        11.7471332852       11.2367607768        8.6126500727
  O        11.6484643782       11.1804435395       10.2322143770
  O        11.6832044845       11.1964995201        7.2430915638
  C        11.5890377282       11.1142498120       14.4751238377
  O        11.6546375125       11.1010310108       15.6955467235
  O        11.5777461029       11.1466923998       13.0186668275
  C        11.7141274784       11.1648780791       19.6182543715
  O        11.7197006193       11.1903226246       21.1364710332
  O        11.6126674959       11.1418638728       18.0034250827
  C         1.1179716010        1.0790554538        1.7058226889
  O         1.1578734480        1.0248928119        3.1314518225
  O         1.1088254514        1.0779037396        0.4435962206
  C         1.1725328076        6.2796740254        1.7069343109
  O         1.1481501721        6.2991236055        3.0724650243
  O         1.1076311731        6.2924498243        0.4777368095
  C         1.0870782249       11.4788407741        1.7025870563
  O         1.1613601768       11.4069755480        3.1634524907
  O         1.2246624221       11.4904379404        0.4065731481
  C         6.3366347379        1.1244162320        1.7581116367
  O         6.3272053140        1.1440681075        3.1314813026
  O         6.3492701247        1.1185807456        0.5343061959
  C         6.2970058668        6.3663158655        1.7099293508
  O         6.4510809593        6.3539645697        3.1188667605
  O         6.3565865483        6.3055978955        0.4242965170
  C         6.3341647500       11.3684015790        1.7538323243
  O         6.3052589478       11.4675964198        3.1388800402
  O         6.3431537241       11.4492037221        0.5262460283
  C        11.5539641226        1.1469240446        1.7123461175
  O        11.5464261174        1.1654825715        3.1562362266
  O        11.5215948664        1.0901987324        0.4435543883
  C        11.5398252038        6.3648277964        1.7458624428
  O        11.4717528198        6.3116640400        3.1119520415
  O        11.5235639270        6.2776433686        0.5314358487
  C        11.5458553687       11.5782171215        1.6875323475
  O        11.5930299652       11.4441738684        3.1422617838
  O        11.5099792604       11.5505232181        0.4123338124
  C         1.2310976097        0.7695444672        8.6842328786
  O         1.2619172770        0.8169100361       10.1394406217
  O         1.2350413651        0.7380891193        7.3311856578
  C         1.2243266940        0.5733239592       14.5027378959
  O         1.2708454499        0.8502668283       15.7116060062
  O         1.1814917116        0.7082623036       13.0799208422
  C         1.0732943452        0.7341406246       19.6076254560
  O         1.2736741127        0.6853894885       21.0649538507
  O         1.1950861486        0.7046878882       18.0458504125
  C         1.1502082394        5.9174142333        8.5637016974
  O         1.1869639218        6.0261850292       10.0025674116
  O         1.2509237319        5.8616672152        7.2957646502
  C         1.2446630072        5.8721370429       14.4460984890
  O         1.3413112706        5.9069355851       15.6710283644
  O         1.2759216064        6.0282050200       13.0335759430
  C         1.2836170429        5.8829921538       19.6566811559
  O         1.1527333740        5.9393344596       21.0127676795
  O         1.2957464456        5.9760754227       18.0890493744
  C         1.1494219532       11.1432755848        8.6121327226
  O         1.2541511937       11.1768167856       10.0827761034
  O         1.2956138542       11.1347926133        7.2870285486
  C         1.1606083439       11.2009365933       14.5003281916
  O         1.2855755607       11.0783099332       15.7237459497
  O         1.2437755387       11.1228904090       13.0471507777
  C         1.1753874021       11.1114356282       19.6681742764
  O         1.2185661475       11.1648454538       21.1149392248
  O         1.2232779793       11.0474978323       18.0914190816
  C         6.4611610156        0.7080243678        8.5819022957
  O         6.4357182164        0.8257246652       10.0578588033
  O         6.4355617885        0.7463095383        7.3204812196
  C         6.4522120198        0.6988893468       14.4722617298
  O         6.4594164231        0.7194745422       15.6954706294
  O         6.4541011746        0.7515100570       13.0936614027
  C         6.3699558070        0.7808017884       19.6622081280
  O         6.3798404899        0.7282768393       21.1204455477
  O         6.3855309913        0.7394425680       18.1596365707
  C         6.3655498840        5.9149136367        8.6037632529
  O         6.4048026213        5.9301841243       10.2278876546
  O         6.4686320769        5.9366638679        7.1800611039
  C         6.4568318609        6.0154333093       14.4477154705
  O         6.3199059471        6.0032722303       15.6649211565
  O         6.4738271597        5.9281238559       13.0933947850
  C         6.4283841403        5.9787310473       19.7527131385
  O         6.3992581820        6.0001892931       21.1632394463
     108
 i =       13, time =        6.500, E =     -1358.1320346215
  C         6.4391051635       11.1434775741        8.7570969913
  O         6.4048663401       11.2301546730       10.2555672349
  O         6.4425414410       11.2121504908        7.4145852421
  C         6.4366866510       11.2546499129       14.5728719835
  O         6.4449905140       11.2375004305       15.8044459363
  O         6.4203169947       11.1678015141       13.2009872256
  C         6.5388820544       11.1351643231       19.9069225800
  O         6.5852475118        5.9561739536       18.3316663886
  O         6.5670117525       11.1872198040       21.3414569706
  O         6.4653991792       11.2614268022       18.3500559969
  C        11.7808845341        0.6233904392        8.6645504667
  O        11.6984994045        0.8045436870       10.1292282280
  O        11.8114644656        0.7562698522        7.3850341168
  C        11.7683668435        0.7530722589       14.6233595663
  O        11.6381273339        0.8126772965       15.8551815110
  O        11.7394623599        0.7693573380       13.2220683721
  C        11.7802233564        0.6846776069       19.8360446740
  O        11.7809966362        0.7606638475       21.4370103033
  O        11.7113029427        0.8499953736       18.1933928354
  C        11.6850750149        5.9637972044        8.6097908566
  O        11.6772244129        5.9565145311        9.9582487099
  O        11.6799250289        5.9982328164        7.2616641377
  C        11.7207684179        5.9505372013       14.6324852700
  O        11.7519531079        6.0610279304       15.8988669852
  O        11.6259437571        6.0110371908       13.2586624345
  C        11.6786464244        5.9925061334       19.8046829773
  O        11.6865268211        6.0289398838       21.1574865881
  O        11.7026025330        5.9672277203       18.3156654351
  C        11.8519294931       11.3352878417        8.6492062008
  O        11.7423028303       11.2713079199       10.2990241489
  O        11.7794701878       11.2881409670        7.2647273585
  C        11.6785508005       11.2008933807       14.6057419964
  O        11.7491793442       11.1863440990       15.8627657946
  O        11.6667807526       11.2353374500       13.1652177692
  C        11.8164371569       11.2598895190       19.8302095504
  O        11.8189335180       11.2851102685       21.3826493366
  O        11.7045031153       11.2310139507       18.1707790012
  C         1.1353045738        1.0956669924        1.7012917751
  O         1.1786726159        1.0384816096        3.1320029893
  O         1.1265077306        1.0950725136        0.4178901351
  C         1.1963991995        6.3328056742        1.7035952337
  O         1.1684306993        6.3538118431        3.0761954268
  O         1.1254285651        6.3459024428        0.4531414000
  C         1.1016803624       11.5677768875        1.6940202351
  O         1.1822460015       11.4905368568        3.1622781140
  O         1.2501103347       11.5786292632        0.3790452063
  C         6.3912308664        1.1468299556        1.7567015815
  O         6.3812160850        1.1666033254        3.1311709520
  O         6.4049762105        1.1381515388        0.5122614517
  C         6.3495169196        6.4258657006        1.7033943247
  O         6.5139243030        6.4130454743        3.1188120709
  O         6.4127880585        6.3595738847        0.3965520325
  C         6.3884606055       11.4477583582        1.7602844719
  O         6.3576109190       11.5552411999        3.1362262542
  O         6.3986790346       11.5355481115        0.5006929413
  C        11.6459655167        1.1689195353        1.7076005389
  O        11.6373523592        1.1893744905        3.1552700491
  O        11.6105687760        1.1085376011        0.4163619689
  C        11.6278620719        6.4246068652        1.7451061566
  O        11.5570878125        6.3677031088        3.1132526760
  O        11.6119671106        6.3300414713        0.5102673601
  C        11.6385574213       11.6746958812        1.6868097829
  O        11.6870289526       11.5313341877        3.1411767728
  O        11.5990182216       11.6428582141        0.3818038930
  C         1.2510688319        0.7868781181        8.7223272543
  O         1.2853069294        0.8392147676       10.1936313417
  O         1.2570737120        0.7544011618        7.3680365283
  C         1.2445868863        0.5750646322       14.6445183018
  O         1.2947108630        0.8756640002       15.8758601909
  O         1.1994125837        0.7221683095       13.2208314623
  C         1.0779382243        0.7475695702       19.8189921888
  O         1.2961930978        0.6976114070       21.3025912061
  O         1.2132051227        0.7177215469       18.2193846068
  C         1.1671944846        5.9686612543        8.6021581145
  O         1.2059862446        6.0848527997       10.0433024496
  O         1.2739969894        5.9077319370        7.3237635842
  C         1.2683248964        5.9200251061       14.5846422663
  O         1.3709498100        5.9565363294       15.8324430434
  O         1.2999740690        6.0866679075       13.1804811388
  C         1.3099493661        5.9318538219       19.8703116989
  O         1.1684930177        5.9920743303       21.2418643552
  O         1.3218091222        6.0307227000       18.2715593956
  C         1.1613782866       11.2335154334        8.6488841887
  O         1.2770966954       11.2673226014       10.1308744529
  O         1.3217539463       11.2225757088        7.3151164045
  C         1.1759978042       11.2960134463       14.6362007012
  O         1.3113217675       11.1611694914       15.8909942573
  O         1.2651098700       11.2095331789       13.1907980867
  C         1.1885085439       11.1993515956       19.8820061643
  O         1.2380451461       11.2571195874       21.3593943061
  O         1.2434125055       11.1295399151       18.2726263496
  C         6.5202452443        0.7237990754        8.6230696676
  O         6.4931720632        0.8488587191       10.1014460326
  O         6.4928316712        0.7636328689        7.3515718993
  C         6.5108369389        0.7151289853       14.6116990603
  O         6.5186284322        0.7355751558       15.8591859946
  O         6.5128597127        0.7691278025       13.2370249049
  C         6.4221255200        0.8016405404       19.8820091945
  O         6.4325611764        0.7446052506       21.3592824757
  O         6.4389335511        0.7568737242       18.3518689036
  C         6.4182808821        5.9654900125        8.6363281413
  O         6.4594263369        5.9816499683       10.2910020890
  O         6.5280304943        5.9886071091        7.1964606998
  C         6.5163817983        6.0730375821       14.5822284971
  O         6.3676880391        6.0604705013       15.8300928386
  O         6.5340870265        5.9797739282       13.2364832923
  C         6.4855828159        6.0337194678       19.9706638246
  O         6.4535000906        6.0584525060       21.4103308391
     108
 i =       14, time =        7.000, E =     -1358.8425219224
  C         6.4827801836       11.2091178317        8.7834322779
  O         6.4465442771       11.3006683891       10.2941239357
  O         6.4868401465       11.2817192995        7.4440687736
  C         6.4802468157       11.3248845667       14.6815501769
  O         6.4894227712       11.3083477506       15.9440413770
  O         6.4630062892       11.2350445668       13.3222365022
  C         6.5894992467       11.1998631712       20.0954363134
  O         6.6388727379        5.9975174065       18.5017901287
  O         6.6195184931       11.2568001526       21.5505326145
  O         6.5115530569       11.3337095482       18.5221683150
  C        11.8613658234        0.6270804215        8.6932368112
  O        11.7718700825        0.8230894205       10.1600945522
  O        11.8919547191        0.7729472905        7.4050059306
  C        11.8465465143        0.7684592052       14.7361051674
  O        11.7075744581        0.8317575037       15.9955670582
  O        11.8156589852        0.7857224089       13.3401139031
  C        11.8648082171        0.6912321994       20.0212130376
  O        11.8607890722        0.7760458970       21.6576907893
  O        11.7859602903        0.8706933681       18.3413075661
  C        11.7557498463        6.0054565019        8.6234807152
  O        11.7477924361        5.9973068529        9.9903782032
  O        11.7519126180        6.0421876691        7.2694999047
  C        11.7937838234        5.9913390418       14.7395177491
  O        11.8294049653        6.1096715624       16.0423422642
  O        11.6951305757        6.0553626263       13.3784660025
  C        11.7492686664        6.0362050212       19.9891892903
  O        11.7586617511        6.0755569529       21.3493446532
  O        11.7764183641        6.0089790161       18.4823489199
  C        11.9393192244       11.4171699125        8.6730337882
  O        11.8187007822       11.3453807084       10.3444133511
  O        11.8580662619       11.3627634782        7.2707228887
  C        11.7506500663       11.2708487631       14.7071265466
  O        11.8262503297       11.2551484130       16.0071032092
  O        11.7385416501       11.3072586431       13.2888826560
  C        11.9015325039       11.3388912342       20.0145191961
  O        11.9002685955       11.3638070177       21.5999150428
  O        11.7790786050       11.3035829171       18.3156378324
  C         1.1513853135        1.1108706232        1.7017354496
  O         1.1979894008        1.0509133190        3.1318403316
  O         1.1429598362        1.1106336411        0.3901759065
  C         1.2187975277        6.3766599892        1.7054913021
  O         1.1871945687        6.3991771897        3.0798464764
  O         1.1418566464        6.3898374328        0.4263728614
  C         1.1151315128       11.6393318893        1.6900898947
  O         1.2016523641       11.5571412156        3.1599384849
  O         1.2738378677       11.6491948293        0.3491016224
  C         6.4364685922        1.1677805284        1.7602769180
  O         6.4259166177        1.1875225002        3.1304700011
  O         6.4513195442        1.1558818666        0.4875497803
  C         6.3930042949        6.4758371475        1.7015180504
  O         6.5670162688        6.4627101499        3.1182821737
  O         6.4596346004        6.4037521727        0.3659206124
  C         6.4333977879       11.5103020437        1.7712772683
  O         6.4007003788       11.6257794761        3.1331460303
  O         6.4449647547       11.6046839162        0.4727515887
  C        11.7205969156        1.1893782841        1.7075899770
  O        11.7109708496        1.2116872144        3.1533227516
  O        11.6824987479        1.1251149269        0.3862394717
  C        11.6984768936        6.4748735498        1.7496118312
  O        11.6254514447        6.4144786953        3.1143446538
  O        11.6831758192        6.3730609838        0.4869989033
  C        11.7140522097       11.7535080823        1.6907404172
  O        11.7634921554       11.6016017253        3.1392478684
  O        11.6711916872       11.7173551923        0.3487482346
  C         1.2695771800        0.8033445160        8.7464339850
  O         1.3069944815        0.8604314774       10.2280593216
  O         1.2776061818        0.7698869148        7.3899978787
  C         1.2633480527        0.5764228493       14.7571367673
  O         1.3168170198        0.8998842545       16.0171847135
  O         1.2159407879        0.7352598648       13.3381450191
  C         1.0807966820        0.7599786884       20.0030199302
  O         1.3167020827        0.7093352123       21.5130264616
  O         1.2297129450        0.7298917343       18.3712659560
  C         1.1830548726        6.0113127280        8.6305504352
  O         1.2234975779        6.1344584220       10.0702364604
  O         1.2953568273        5.9451940278        7.3356777926
  C         1.2904296511        5.9595009749       14.6940287835
  O         1.3986664850        5.9973969035       15.9712460350
  O         1.3221777423        6.1360037624       13.3041512869
  C         1.3345405102        5.9722914729       20.0549833350
  O         1.1829082936        6.0362120953       21.4445991923
  O         1.3460216957        6.0764081520       18.4333055886
  C         1.1717646758       11.3071220991        8.6733637048
  O         1.2983031628       11.3410267531       10.1616537869
  O         1.3462018068       11.2936410592        7.3275727350
  C         1.1901854996       11.3742777658       14.7429155855
  O         1.3353277701       11.2274850388       16.0352635313
  O         1.2847060106       11.2794706650       13.3111485738
  C         1.1996945985       11.2707347596       20.0668815137
  O         1.2559131509       11.3331594763       21.5755830149
  O         1.2619006295       11.1952910243       18.4329430477
  C         6.5697251282        0.7390662588        8.6539263152
  O         6.5411436700        0.8707658277       10.1286568576
  O         6.5405920395        0.7800184803        7.3667198659
  C         6.5599212486        0.7308221975       14.7219285328
  O         6.5682876717        0.7508744330       16.0002688346
  O         6.5620739260        0.7857766570       13.3565617877
  C         6.4649383690        0.8215497760       20.0731053216
  O         6.4758550360        0.7603065743       21.5684912407
  O         6.4829302404        0.7734552482       18.5236627012
  C         6.4618240607        6.0073889832        8.6567356603
  O         6.5045661866        6.0243610215       10.3322496427
  O         6.5777464206        6.0317746875        7.1982956112
  C         6.5663663281        6.1215814510       14.6881901185
  O         6.4062066573        6.1087626631       15.9726577301
  O         6.5847514570        6.0227399132       13.3555109362
  C         6.5333662115        6.0798402192       20.1573123652
  O         6.4982558541        6.1082707734       21.6273941869
     108
 i =       15, time =        7.500, E =     -1359.1830888066
  C         6.5159384510       11.2565629164        8.7957521012
  O         6.4778678386       11.3526475347       10.3120211485
  O         6.5206798831       11.3328591864        7.4572519104
  C         6.5133192222       11.3763408700       14.7593128589
  O         6.5233879136       11.3606526901       16.0582395547
  O         6.4952762377       11.2840633004       13.4174891020
  C         6.6293372162       11.2464766192       20.2490860153
  O         6.6815898422        6.0292331266       18.6478129232
  O         6.6610901279       11.3083510203       21.7243065625
  O         6.5472541696       11.3873584360       18.6698538434
  C        11.9223407236        0.6298690153        8.7100327001
  O        11.8260293505        0.8403172571       10.1760215110
  O        11.9527996466        0.7887821201        7.4078753731
  C        11.9051521183        0.7829607164       14.8174493703
  O        11.7579914778        0.8495660202       16.1102905546
  O        11.8725047443        0.8009928878       13.4324175349
  C        11.9306992244        0.6964064447       20.1732570872
  O        11.9209195251        0.7908323044       21.8424153968
  O        11.8414497487        0.8899128470       18.4648525705
  C        11.8070438387        6.0374375402        8.6261380239
  O        11.7991789774        6.0283920439       10.0117495201
  O        11.8047668568        6.0763585172        7.2612954966
  C        11.8474079812        6.0226314945       14.8160273393
  O        11.8875647419        6.1483413146       16.1596573519
  O        11.7454292112        6.0897934055       13.4722276184
  C        11.8006509112        6.0701660213       20.1410064047
  O        11.8115708746        6.1124364851       21.5112204317
  O        11.8310561962        6.0410370823       18.6251723922
  C        12.0073956256       11.4805801211        8.6844789974
  O        11.8758037208       11.4008822449       10.3680797343
  O        11.9171002780       11.4185700539        7.2607794771
  C        11.8035096865       11.3223271468       14.7776846374
  O        11.8839428869       11.3056449437       16.1253508855
  O        11.7911773665       11.3606576758       13.3870871446
  C        11.9676019164       11.4000886430       20.1660379974
  O        11.9617048813       11.4248129467       21.7821609358
  O        11.8345308089       11.3577831108       18.4357623107
  C         1.1659657228        1.1243958185        1.7062200261
  O         1.2155389662        1.0619616510        3.1305914203
  O         1.1579799039        1.1242347344        0.3603172803
  C         1.2394158302        6.4101912491        1.7116316674
  O         1.2041843984        6.4341736396        3.0828419708
  O         1.1566892275        6.4231429586        0.3975146827
  C         1.1272133297       11.6916545209        1.6898811696
  O         1.2192908783       11.6049878816        3.1561707987
  O         1.2955428239       11.7001162610        0.3161776984
  C         6.4713011932        1.1869837493        1.7680727456
  O         6.4602574153        1.2065686051        3.1290278397
  O         6.4872428442        1.1714553030        0.4602008935
  C         6.4264447885        6.5151228328        1.7033478407
  O         6.6092657735        6.5019008649        3.1168402362
  O         6.4960899649        6.4369128387        0.3318157511
  C         6.4679396423       11.5542527597        1.7858319568
  O         6.4334791824       11.6773797934        3.1293877537
  O         6.4809969438       11.6546731624        0.4425130148
  C        11.7760167820        1.2079943174        1.7113589386
  O        11.7654246509        1.2321450802        3.1501196597
  O        11.7356686429        1.1394620754        0.3526174934
  C        11.7498394740        6.5145197212        1.7585677557
  O        11.6750147941        6.4509422174        3.1147923342
  O        11.7353657712        6.4056683801        0.4618789865
  C        11.7704979209       11.8127529274        1.6982294012
  O        11.8205641603       11.6531547966        3.1361661765
  O        11.7247873553       11.7719673344        0.3127285463
  C         1.2863849010        0.8187803427        8.7570231036
  O         1.3267077148        0.8803341028       10.2445135008
  O         1.2963507428        0.7843698099        7.3953532867
  C         1.2803608963        0.5774229034       14.8388069494
  O         1.3368862717        0.9226561693       16.1325276769
  O         1.2308176670        0.7473519016       13.4297189005
  C         1.0815966597        0.7712456475       20.1546203203
  O         1.3348755210        0.7205026067       21.6901038115
  O         1.2443338309        0.7410112056       18.4991506292
  C         1.1975274550        6.0443787286        8.6488592196
  O         1.2392252724        6.1739886382       10.0848190168
  O         1.3147318922        5.9730907035        7.3303845591
  C         1.3107359050        5.9896149551       14.7723757629
  O         1.4241271771        6.0285245414       16.0843714675
  O         1.3422453890        6.1752009457       13.4020963318
  C         1.3570897946        6.0033385090       20.2055214228
  O         1.1957257286        6.0708241080       21.6154953098
  O         1.3680794014        6.1121378235       18.5715371977
  C         1.1803404889       11.3622709109        8.6858960113
  O         1.3174976778       11.3961482882       10.1773692763
  O         1.3686553085       11.3462096848        7.3232798912
  C         1.2029924620       11.4338099861       14.8187685666
  O         1.3572622138       11.2755328015       16.1534406569
  O         1.3022841954       11.3309195114       13.4058671963
  C         1.2085975989       11.3237825814       20.2176481654
  O         1.2718860914       11.3913211395       21.7573395013
  O         1.2784555884       11.2429809544       18.5695991458
  C         6.6085180745        0.7536378683        8.6744731751
  O         6.5785599667        0.8912127589       10.1417125032
  O         6.5777736653        0.7952834962        7.3645010393
  C         6.5983903374        0.7457761953       14.8012143696
  O         6.6073102981        0.7651802184       16.1156106888
  O         6.6006650074        0.8012574644       13.4500745266
  C         6.4973425715        0.8403325650       20.2300483341
  O         6.5086624019        0.7752923452       21.7417644354
  O         6.5164613475        0.7889928327       18.6709823902
  C         6.4951162547        6.0396263721        8.6655731456
  O         6.5391679894        6.0573340566       10.3515630521
  O         6.6166977788        6.0651797839        7.1865122655
  C         6.6056324184        6.1600541774       14.7638921346
  O         6.4344680880        6.1471432290       16.0894491123
  O         6.6247388285        6.0560332686       13.4482424087
  C         6.5706515696        6.1161301282       20.3077525759
  O         6.5324412103        6.1488071476       21.8085756999
     108
 i =       16, time =        8.000, E =     -1359.2351945632
  C         6.5377330971       11.2843897080        8.7947254265
  O         6.4980010613       11.3846807130       10.3114583920
  O         6.5432079702       11.3641443745        7.4526529101
  C         6.5350606176       11.4075936841       14.8050035609
  O         6.5460326393       11.3929868825       16.1444485068
  O         6.5162806285       11.3134483294       13.4848964552
  C         6.6575166193       11.2736155298       20.3637330641
  O         6.7125132949        6.0505308504       18.7651938916
  O         6.6907859633       11.3405309813       21.8577758643
  O         6.5716462664       11.4209418574       18.7881506313
  C        11.9622675222        0.6316652186        8.7150923031
  O        11.8594967190        0.8560753173       10.1783224583
  O        11.9924917018        0.8036018335        7.3927120431
  C        11.9426314078        0.7964438503       14.8662126412
  O        11.7879259496        0.8659467391       16.1968067028
  O        11.9085094269        0.8149938400       13.4972449186
  C        11.9764446400        0.7000732779       20.2877485613
  O        11.9597051375        0.8052187627       21.9883859901
  O        11.8762964288        0.9074754542       18.5621042891
  C        11.8374955375        6.0589550521        8.6180682966
  O        11.8299176043        6.0489854943       10.0204945300
  O        11.8369966429        6.0999451744        7.2384018249
  C        11.8801672814        6.0436679363       14.8608920067
  O        11.9249110270        6.1761880305       16.2482779571
  O        11.7753646096        6.1135356954       13.5382362522
  C        11.8313154552        6.0936013715       20.2556846370
  O        11.8437688758        6.1388087063       21.6386909180
  O        11.8650204374        6.0626127649       18.7399641131
  C        12.0546128659       11.5240376332        8.6838261657
  O        11.9121179707       11.4363749414       10.3715536344
  O        11.9550534866       11.4541268974        7.2362821717
  C        11.8356759799       11.3538970122       14.8163358808
  O        11.9207288196       11.3363850547       16.2149253565
  O        11.8231927968       11.3941049292       13.4578380303
  C        12.0132590582       11.4420448610       20.2803727105
  O        12.0015660094       11.4669702016       21.9254878808
  O        11.8693769628       11.3921924729       18.5293922859
  C         1.1788577830        1.1360182657        1.7137376490
  O         1.2310884218        1.0714393113        3.1278977691
  O         1.1714418054        1.1355153518        0.3280365929
  C         1.2580036550        6.4325499735        1.7209492340
  O         1.2191819722        6.4579627242        3.0847344799
  O         1.1697584472        6.4448868497        0.3665326160
  C         1.1377551657       11.7232410002        1.6923810586
  O         1.2349302781       11.6326429459        3.1506799175
  O         1.3149944364       11.7296691594        0.2793948122
  C         6.4948896202        1.2041957144        1.7791134124
  O         6.4833937620        1.2235253599        3.1265180772
  O         6.5118961023        1.1845792882        0.4301341731
  C         6.4490103464        6.5428127373        1.7078171892
  O         6.6397966892        6.5297688658        3.1140853372
  O         6.5213419097        6.4579676541        0.2932904803
  C         6.4912625094       11.5781642418        1.8028922066
  O         6.4551031790       11.7085883689        3.1247059231
  O         6.5059843943       11.6838998381        0.4098981179
  C        11.8107509899        1.2245023892        1.7178558931
  O        11.7992291688        1.2505411617        3.1453653885
  O        11.7687727968        1.1510501030        0.3145991551
  C        11.7804776375        6.5426433944        1.7709988850
  O        11.7043179166        6.4762492906        3.1142246839
  O        11.7670713490        6.4270277598        0.4351022531
  C        11.8064208500       11.8508871085        1.7082030722
  O        11.8567650242       11.6845163229        3.1316175738
  O        11.7585037853       11.8049238444        0.2729649647
  C         1.3012952602        0.8330478717        8.7547025383
  O         1.3442136501        0.8987303012       10.2451223403
  O         1.3130856528        0.7977037999        7.3832453456
  C         1.2954145889        0.5780656452       14.8882864287
  O         1.3546782023        0.9437420550       16.2194085687
  O         1.2438323698        0.7582847017       13.4938532276
  C         1.0800547067        0.7812816556       20.2694091488
  O         1.3503986014        0.7311319540       21.8285423634
  O         1.2568317076        0.7509215362       18.6008111477
  C         1.2104077999        6.0670606660        8.6567595490
  O         1.2529520503        6.2026281068       10.0866798207
  O         1.3318960698        5.9906514603        7.3082177445
  C         1.3290541827        6.0095988417       14.8184523560
  O         1.4470640997        6.0491194255       16.1692871850
  O         1.3599368936        6.2034533612       13.4724203048
  C         1.3773471202        6.0242207912       20.3177066639
  O         1.2067330461        6.0952065704       21.7491969012
  O         1.3877551933        6.1371157331       18.6830750548
  C         1.1869334556       11.3975011168        8.6867030565
  O         1.3344636690       11.4312486905       10.1793575320
  O         1.3888789794       11.3788602093        7.3025435290
  C         1.2142644101       11.4730976687       14.8625537864
  O         1.3768641171       11.3039414646       16.2429973815
  O         1.3176245947       11.3624527133       13.4731414280
  C         1.2148619007       11.3570673850       20.3301154437
  O         1.2857120531       11.4303906003       21.9004128582
  O         1.2928385350       11.2711739558       18.6793884031
  C         6.6357477348        0.7673670479        8.6844417976
  O         6.6045598612        0.9100170149       10.1414212511
  O         6.6035199020        0.8092648261        7.3446848107
  C         6.6253804297        0.7598307880       14.8484087349
  O         6.6348233344        0.7783489865       16.2026613193
  O         6.6277645328        0.8153993366       13.5158172013
  C         6.5184933909        0.8578294395       20.3484438240
  O         6.5301300035        0.7895431843       21.8743127297
  O         6.5386745031        0.8033199234       18.7888570486
  C         6.5173075412        6.0614121227        8.6632272512
  O         6.5623845229        6.0797770562       10.3507102812
  O         6.6440112631        6.0880283307        7.1633657632
  C         6.6332430733        6.1876502391       14.8082014817
  O         6.4516806210        6.1748013784       16.1778841340
  O         6.6531803052        6.0788534246       13.5128881853
  C         6.5965628235        6.1418309107       20.4183431928
  O         6.5551668184        6.1794949848       21.9504812141
     108
 i =       17, time =        8.500, E =     -1359.2215697534
  C         6.5474826700       11.2914693094        8.7809039488
  O         6.5062755512       11.3956384348       10.2943740319
  O         6.5537388644       11.3744143552        7.4297070554
  C         6.5447958031       11.4175088034       14.8178970173
  O         6.5566708132       11.4042137479       16.2005467310
  O         6.5253398778       11.3220648091       13.5229236238
  C         6.6733220394       11.2801850094       20.4363636143
  O         6.7309306859        6.0607745483       18.8486458394
  O         6.7078107073       11.3523256413       21.9478821100
  O         6.5840418919       11.4333038137       18.8715699970
  C        11.9799096368        0.6324310416        8.7083216382
  O        11.8710974352        0.8702378420       10.1666737026
  O        12.0098207043        0.8172343754        7.3599957626
  C        11.9577331162        0.8087996423       14.8815621271
  O        11.7962311576        0.8807543949       16.2530380107
  O        11.9224715393        0.8275782444       13.5331526894
  C        12.0009041442        0.7021274322       20.3611842800
  O        11.9756784543        0.8195929496       22.0955715855
  O        11.8893353760        0.9232464417       18.6308593672
  C        11.8459387279        6.0693808437        8.5990902780
  O        11.8388137089        6.0584573909       10.0143240131
  O        11.8473925068        6.1123017505        7.2033647283
  C        11.8908891664        6.0538429035       14.8732846686
  O        11.9402235443        6.1925281617       16.3061762831
  O        11.7837393097        6.1259550645       13.5750316637
  C        11.8400807986        6.1058833143       20.3296904110
  O        11.8540542365        6.1540733187       21.7272409378
  O        11.8771214821        6.0730709731       18.8216569682
  C        12.0797088156       11.5463366648        8.6711256317
  O        11.9264350167       11.4506939142       10.3570090326
  O        11.9707108559       11.4682891612        7.1998011811
  C        11.8459843780       11.3644077898       14.8223358654
  O        11.9353850930       11.3462178151       16.2737587432
  O        11.8333818396       11.4064650463       13.4995173959
  C        12.0374188977       11.4636119252       20.3540074127
  O        12.0183830921       11.4895501195       22.0287674590
  O        11.8824455909       11.4056782089       18.5947290144
  C         1.1899223294        1.1455443100        1.7233672328
  O         1.2444541574        1.0791920194        3.1234790979
  O         1.1832927973        1.1440822641        0.2928272802
  C         1.2743638875        6.4430391889        1.7324711791
  O         1.2320064012        6.4698732121        3.0852236008
  O         1.1809421562        6.4542705554        0.3332291975
  C         1.1466112938       11.7328621885        1.6966514327
  O         1.2483929228       11.6389394119        3.1431989976
  O         1.3320144049       11.7363300321        0.2373691873
  C         6.5065608046        1.2191978116        1.7924074082
  O         6.4946468506        1.2382227266        3.1227070700
  O         6.5245954498        1.1949587497        0.3971069193
  C         6.4600224756        6.5581518214        1.7139166568
  O         6.6579080429        6.5456336024        3.1097161754
  O         6.5347690928        6.4658810993        0.2488743795
  C         6.5027168114       11.5808455966        1.8214478752
  O         6.4648908593       11.7182435691        3.1189422069
  O         6.5193245230       11.6910094183        0.3745792795
  C        11.8236332831        1.2386583107        1.7261034204
  O        11.8112031544        1.2667155753        3.1388055584
  O        11.7808782229        1.1592241669        0.2707844045
  C        11.7892102543        6.5585128004        1.7859496760
  O        11.7121735628        6.4897182539        3.1123913037
  O        11.7771040338        6.4364525485        0.4067735143
  C        11.8206566994       11.8666545520        1.7197373102
  O        11.8709117545       11.6944991305        3.1253511410
  O        11.7714233162       11.8146208901        0.2281433985
  C         1.3141423545        0.8460274013        8.7398831318
  O         1.3593074472        0.9154808114       10.2307950080
  O         1.3276392357        0.8097600167        7.3541819315
  C         1.3083364091        0.5783416207       14.9046275135
  O         1.3699939856        0.9629187105       16.2758109998
  O         1.2548141278        0.7679292444       13.5291387581
  C         1.0759006527        0.7900286067       20.3438554613
  O         1.3629584720        0.7413270571       21.9249002039
  O         1.2670011446        0.7594960512       18.6734592910
  C         1.2215345339        6.0787109206        8.6536360136
  O         1.2645013529        6.2197204387       10.0742145062
  O         1.3466454340        5.9972628904        7.2711987084
  C         1.3452291697        6.0188240614       14.8314390306
  O         1.4672805804        6.0585388963       16.2239311432
  O         1.3750648631        6.2201211010       13.5135949448
  C         1.3951010870        6.0343231499       20.3883357099
  O         1.2157497696        6.1088448434       21.8412851333
  O         1.4048674358        6.1507031884       18.7637367109
  C         1.1914297664       11.4116466090        8.6757356447
  O         1.3490180015       11.4451634587       10.1673124457
  O         1.4066705536       11.3904492729        7.2672763682
  C         1.2238656648       11.4909400617       14.8733508385
  O         1.3939396474       11.3115993052       16.3019137514
  O         1.3305522758       11.3729175380       13.5114918318
  C         1.2181617498       11.3694611586       20.4010772437
  O         1.2971709514       11.4495629244       22.0032441239
  O         1.3048539668       11.2787278066       18.7581016228
  C         6.6507046388        0.7801360638        8.6832733342
  O         6.6184517339        0.9270449879       10.1269635194
  O         6.6171441300        0.8218184441        7.3087227035
  C         6.6401965516        0.7728490329       14.8627177570
  O         6.6501229353        0.7902705785       16.2593433700
  O         6.6426723402        0.8280634654       13.5523277508
  C         6.5277129081        0.8739116783       20.4250397275
  O         6.5395712292        0.8031002146       21.9633458663
  O         6.5488840478        0.8162900071       18.8718157924
  C         6.5277268356        6.0721142254        8.6497208499
  O         6.5735321322        6.0910533906       10.3319143110
  O         6.6589783147        6.0996811779        7.1312004054
  C         6.6484415266        6.2037313752       14.8203560619
  O         6.4572148243        6.1910822373       16.2358913313
  O         6.6693776171        6.0905495262       13.5479359774
  C         6.6103928710        6.1563507474       20.4865631751
  O         6.5656903793        6.2000395178       22.0524186454
     108
 i =       18, time =        9.000, E =     -1359.5799450297
  C         6.5447232789       11.2770585321        8.7546527989
  O         6.5022405908       11.3847496501       10.2615118813
  O         6.5518060992       11.3628760092        7.3892960572
  C         6.5420695180       11.4053379135       14.7977705800
  O         6.5548340816       11.3935693416       16.2250306354
  O         6.5219935724       11.3091297802       13.5303980364
  C         6.6762498301       11.2654799849       20.4651673009
  O         6.7363544101        6.0595285020       18.8935991275
  O         6.7115551715       11.3431587916       21.9937554847
  O         6.5839765132       11.4236584973       18.9157246409
  C        11.9744340719        0.6321680537        8.6895103344
  O        11.8600416375        0.8826967259       10.1398332580
  O        12.0039664112        0.8295321557        7.3118577150
  C        11.9496060012        0.8199471454       14.8630678961
  O        11.7821286127        0.8938658409       16.2775041833
  O        11.9135755497        0.8386419112       13.5390645417
  C        12.0032984296        0.7024844849       20.3911988300
  O        11.9676004067        0.8346423348       22.1663541272
  O        11.8797964663        0.9371179813       18.6682743551
  C        11.8316031278        6.0682904271        8.5688063313
  O        11.8250603124        6.0563810028        9.9912243499
  O        11.8351280347        6.1129856400        7.1586861028
  C        11.8787995263        6.0527377519       14.8527856844
  O        11.9326749477        6.1968920085       16.3319355472
  O        11.7697257033        6.1266261086       13.5814711558
  C        11.8261570760        6.1065922960       20.3606679811
  O        11.8415991658        6.1578507217       21.7731067365
  O        11.8665615990        6.0719786259       18.8655138176
  C        12.0818072825       11.5466475313        8.6463224837
  O        11.9179307113       11.4430441202       10.3260177111
  O        11.9632600913       11.4602878658        7.1538075315
  C        11.8336510855       11.3530786086       14.7954226154
  O        11.9270812527       11.3343840444       16.3004309545
  O        11.8209393435       11.3969817835       13.5108966411
  C        12.0393121280       11.4640178405       20.3845207589
  O        12.0109014205       11.4924350808       22.0937008483
  O        11.8729577896       11.3974769539       18.6295810640
  C         1.1990733916        1.1528078774        1.7343645725
  O         1.2555057048        1.0851060343        3.1171890923
  O         1.1935679367        1.1494923689        0.2538635376
  C         1.2883574893        6.4411615913        1.7454073411
  O         1.2425288853        6.4694522664        3.0841839459
  O         1.1901630178        6.4506708212        0.2971585337
  C         1.1536487438       11.7196598960        1.7019343124
  O         1.2595561869       11.6230896976        3.1335558801
  O         1.3464474919       11.7187941945        0.1879925194
  C         6.5058580150        1.2317984417        1.8070552469
  O         6.4935538962        1.2505519354        3.1175091981
  O         6.5248751084        1.2022820134        0.3606203700
  C         6.4589966249        6.5605905861        1.7207979745
  O         6.6631284847        6.5490338788        3.1035742905
  O         6.5360045639        6.4596570027        0.1962922468
  C         6.5018811865       11.5614463726        1.8405894883
  O         6.4623747555       11.7055700619        3.1120944770
  O         6.5206649058       11.6750209341        0.3359408041
  C        11.8139166856        1.2502311772        1.7353146561
  O        11.8005549378        1.2805440071        3.1302924580
  O        11.7716017587        1.1631045618        0.2190238868
  C        11.7752526942        6.5616213824        1.8025771925
  O        11.6977674285        6.4908808352        3.1092009136
  O        11.7646604156        6.4334491674        0.3768478992
  C        11.8124654849       11.8591892673        1.7321434219
  O        11.8622070464       11.6823141144        3.1172493775
  O        11.7631966188       11.7996430481        0.1762027934
  C         1.3248001311        0.8576228091        8.7127836208
  O         1.3718390508        0.9304929965       10.2011676182
  O         1.3398810995        0.8204345106        7.3101707896
  C         1.3190036679        0.5782493860       14.8872390595
  O         1.3827013015        0.9800247893       16.3003337839
  O         1.2636359522        0.7761966226       13.5345473838
  C         1.0689358233        0.7974595968       20.3755257573
  O         1.3722526841        0.7513079056       21.9781995951
  O         1.2746883619        0.7666517137       18.7135597070
  C         1.2307866342        6.0788810366        8.6388525042
  O         1.2737388743        6.2248167190       10.0455818882
  O         1.3588128695        5.9925149855        7.2222926174
  C         1.3591438704        6.0168451310       14.8110066439
  O         1.4846187629        6.0563466712       16.2468507033
  O         1.3875063455        6.2247799303       13.5244753379
  C         1.4101885234        6.0332439816       20.4153741774
  O         1.2226349150        6.1114712200       21.8892368223
  O         1.4192662559        6.1524624556       18.8088822254
  C         1.1937715170       11.4039256086        8.6528237605
  O         1.3610194864       11.4371008237       10.1399942334
  O         1.4218490875       11.3801984904        7.2202558876
  C         1.2316902745       11.4865224164       14.8506252279
  O         1.4083447335       11.2977469003       16.3287879525
  O         1.3409361313       11.3615327475       13.5198263951
  C         1.2182865997       11.3602149458       20.4283988651
  O         1.3061060139       11.4486126840       22.0672378573
  O         1.3143617716       11.2648869991       18.8010601295
  C         6.6529006276        0.7918547486        8.6703705772
  O         6.6197642314        0.9421875525       10.0968122485
  O         6.6181808468        0.8328364322        7.2594264029
  C         6.6423641373        0.7847192248       14.8437776788
  O         6.6527267850        0.8008601711       16.2841869286
  O         6.6449101205        0.8391558084       13.5584869345
  C         6.5245421639        0.8884894482       20.4578476310
  O         6.5365190108        0.8160775190       22.0081880570
  O         6.5466231327        0.8277892348       18.9155018957
  C         6.5259306617        6.0713060542        8.6248933180
  O         6.5721421847        6.0907276936       10.2965488849
  O         6.6611091673        6.0997025441        7.0914067642
  C         6.6507056898        6.2078757428       14.8000643116
  O         6.4506528831        6.1955349816       16.2620246310
  O         6.6728553130        6.0906675491       13.5522168926
  C         6.6116584508        6.1593157251       20.5110178279
  O         6.5634601467        6.2105367836       22.1163338344
     108
 i =       19, time =        9.500, E =     -1360.9356680575
  C         6.5295686103       11.2414146035        8.7166761852
  O         6.4860186718       11.3522305667       10.2130780678
  O         6.5375209350       11.3297445550        7.3340588221
  C         6.5270055077       11.3713477995       14.7457482645
  O         6.5406328269       11.3612764890       16.2179051114
  O         6.5063565682       11.2748438823       13.5072370998
  C         6.6663723765       11.2298006970       20.4504955448
  O         6.7288914479        6.0468845459       18.8984835847
  O         6.7019462415       11.3135366805       21.9976151556
  O         6.5715693393       11.3922287322       18.9194328551
  C        11.9460685856        0.6309304498        8.6589634251
  O        11.8265671304        0.8934195016       10.0969147791
  O        11.9751605297        0.8404334842        7.2516796416
  C        11.9184585557        0.8298742734       14.8115386384
  O        11.7458567577        0.9052513637       16.2702333245
  O        11.8820511162        0.8481678817       13.5150019639
  C        11.9838357454        0.7011162821       20.3776006466
  O        11.9349957610        0.8515177891       22.2059923001
  O        11.8479364639        0.9490526828       18.6719473665
  C        11.7947629867        6.0557940461        8.5273077415
  O        11.7889102610        6.0428636320        9.9502686773
  O        11.8004295206        6.1020936756        7.1062688961
  C        11.8441772928        6.0404517621       14.8002458443
  O        11.9024813669        6.1893648450       16.3256450005
  O        11.7335342771        6.1156678453       13.5574680482
  C        11.7897948585        6.0958514720       20.3484862539
  O        11.8066145849        6.1503243657       21.7751557341
  O        11.8335771990        6.0594375687       18.8695210419
  C        12.0610889848       11.5251606859        8.6098543388
  O        11.8868255312       11.4136360790       10.2795843406
  O        11.9329518066       11.4303565405        7.1001180343
  C        11.7989239720       11.3201224323       14.7367338842
  O        11.8960341225       11.3011177541       16.2950395887
  O        11.7861168814       11.3658984327       13.4918252503
  C        12.0190920582       11.4434873481       20.3716350563
  O        11.9785909804       11.4768366609       22.1254351923
  O        11.8411625248       11.3678147995       18.6321196152
  C         1.2063340320        1.1577132321        1.7462823346
  O         1.2642211730        1.0891682743        3.1091753747
  O         1.2024658853        1.1512614417        0.2098358374
  C         1.2999722394        6.4269674839        1.7592589451
  O         1.2507374318        6.4568212741        3.0818035548
  O         1.1974414005        6.4339754410        0.2575759161
  C         1.1587830967       11.6838103573        1.7078208245
  O         1.2684076377       11.5853531354        3.1218535263
  O         1.3581828848       11.6765250575        0.1281913671
  C         6.4928968387        1.2418916229        1.8223663368
  O         6.4802246442        1.2605236247        3.1111360850
  O         6.5128453589        1.2062551815        0.3198533077
  C         6.4459906426        6.5501547955        1.7279421511
  O         6.6555838409        6.5400842155        3.0957926928
  O         6.5252965475        6.4386219764        0.1322878183
  C         6.4889229771       11.5200798928        1.8595952549
  O         6.4476542704       11.6708399147        3.1044695279
  O         6.5102800560       11.6359448700        0.2929634253
  C        11.7819383912        1.2590467927        1.7450894556
  O        11.7675185533        1.2920079308        3.1199584651
  O        11.7418719754        1.1615193931        0.1563354750
  C        11.7388720817        6.5520491178        1.8202496965
  O        11.6613251406        6.4798375991        3.1048637944
  O        11.7299883724        6.4180636095        0.3451434365
  C        11.7822052152       11.8287079418        1.7451673577
  O        11.8308856311       11.6482033475        3.1074974538
  O        11.7348286992       11.7593205946        0.1141372970
  C         1.3332551075        0.8678091936        8.6740094570
  O         1.3817988425        0.9437398409       10.1557547148
  O         1.3497845940        0.8297004513        7.2543707314
  C         1.3274136889        0.5778256773       14.8367222328
  O         1.3928009949        0.9950158291       16.2930652661
  O         1.2702777406        0.7830771623       13.5101699530
  C         1.0591376797        0.8035969970       20.3641161224
  O         1.3780429448        0.7615109202       21.9910028921
  O         1.2798742422        0.7723921738       18.7183020561
  C         1.2381462683        6.0676564798        8.6124050679
  O         1.2806395166        6.2180166793        9.9998165877
  O         1.3683587255        5.9765297232        7.1644634550
  C         1.3707899563        6.0037253824       14.7581673871
  O         1.4990291100        6.0426445679       16.2380817520
  O         1.3972642954        6.2175649104       13.5050127510
  C         1.4225730828        6.0211313663       20.3989603821
  O         1.2273537087        6.1034208774       21.8938736564
  O         1.4309185701        6.1424909539       18.8157539349
  C         1.1940087094       11.3745641793        8.6183053886
  O         1.3704548338       11.4072778787       10.0965105851
  O         1.4343506981       11.3483239013        7.1642710849
  C         1.2377275215       11.4600478168       14.7951039212
  O         1.4200428973       11.2626252683       16.3237201333
  O         1.3487613835       11.3285225665       13.4981643010
  C         1.2152628745       11.3295894864       20.4119937233
  O         1.3125524432       11.4286065043       22.0975378694
  O         1.3213553667       11.2298781467       18.8054604739
  C         6.6424348099        0.8025001745        8.6457573092
  O         6.6086086250        0.9553995848       10.0500247799
  O         6.6067475158        0.8422985324        7.2001156825
  C         6.6319928192        0.7953946404       14.7924993814
  O         6.6427386054        0.8100929777       16.2772299127
  O         6.6345846270        0.8486700865       13.5342472129
  C         6.5090986661        0.9015655430       20.4470971650
  O         6.5210858321        0.8287411629       22.0111180620
  O         6.5320026681        0.8377858729       18.9187533207
  C         6.5120534250        6.0590972368        8.5890483112
  O         6.5583235761        6.0789011361       10.2453569501
  O         6.6505025928        6.0881934558        7.0446700807
  C         6.6401123758        6.2002182773       14.7483572989
  O         6.4321433617        6.1882558764       16.2563430899
  O         6.6637264323        6.0792833571       13.5256423562
  C         6.6004607692        6.1509046215       20.4923712710
  O         6.5484742518        6.2118873995       22.1475256743
     108
 i =       20, time =       10.000, E =     -1363.4063868532
  C         6.5038269053       11.1877112293        8.6696445504
  O         6.4594132779       11.3012383420       10.1510882296
  O         6.5126908290       11.2781857979        7.2689093984
  C         6.5014225761       11.3187642091       14.6668950152
  O         6.5158740623       11.3104891602       16.1834441554
  O         6.4802312205       11.2223361350       13.4567697961
  C         6.6454782844       11.1763648989       20.3982066958
  O         6.7103953774        6.0244997868       18.8681125643
  O         6.6805578483       11.2670257716       21.9682918914
  O         6.5486470162       11.3421970697       18.8878306020
  C        11.8981420170        0.6289228222        8.6191227458
  O        11.7739682309        0.9026216276       10.0395743263
  O        11.9267338971        0.8501082099        7.1841794990
  C        11.8675989580        0.8387784187       14.7316253864
  O        11.6907063124        0.9151366086       16.2355328889
  O        11.8312117213        0.8563618892       13.4644018032
  C        11.9457924782        0.6981812699       20.3258075022
  O        11.8802914407        0.8717331845       22.2244070734
  O        11.7970445560        0.9592661281       18.6439121964
  C        11.7387467913        6.0335711931        8.4767884349
  O        11.7336826960        6.0195828917        9.8933634868
  O        11.7466036698        6.0813065427        7.0486191927
  C        11.7903800852        6.0186353213       14.7203990814
  O        11.8529387762        6.1716443252       16.2916819271
  O        11.6784300748        6.0947903363       13.5063198936
  C        11.7342984157        6.0753691570       20.2985883547
  O        11.7523843792        6.1332987831       21.7389553327
  O        11.7814630912        6.0371201029       18.8380497250
  C        12.0208586713       11.4850607783        8.5642430313
  O        11.8364238972       11.3656417290       10.2201925233
  O        11.8831374467       11.3816874239        7.0411288771
  C        11.7451052054       11.2686823096       14.6514630931
  O        11.8455429853       11.2495646918       16.2619792224
  O        11.7322212912       11.3164011676       13.4455312101
  C        11.9800042722       11.4051701048       20.3206575523
  O        11.9236415621       11.4471072469       22.1348050463
  O        11.7903530344       11.3198542994       18.6045379579
  C         1.2119763262        1.1603758322        1.7593438732
  O         1.2709038272        1.0916546253        3.1003791409
  O         1.2105619794        1.1489225904        0.1586678567
  C         1.3095567144        6.4021446380        1.7741009814
  O         1.2569406819        6.4337817041        3.0790409420
  O         1.2030906334        6.4056543115        0.2133313968
  C         1.1621084931       11.6286617892        1.7148068263
  O         1.2752671982       11.5289879356        3.1089694091
  O         1.3672650803       11.6118620785        0.0544857152
  C         6.4694747683        1.2496567824        1.8381411542
  O         6.4564496702        1.2684724774        3.1045666184
  O         6.4903039273        1.2067634335        0.2735240027
  C         6.4227290694        6.5286140614        1.7355766702
  O         6.6371315842        6.5205873333        3.0872620030
  O         6.5045583790        6.4037400396        0.0540194084
  C         6.4657114647       11.4597765374        1.8782210756
  O         6.4224968661       11.6173847027        3.0971504612
  O         6.4902194549       11.5766964036        0.2440917335
  C        11.7311464302        1.2651284847        1.7559955046
  O        11.7153621325        1.3014481491        3.1087214614
  O        11.6958841173        1.1533423651        0.0801190951
  C        11.6833905875        6.5315824696        1.8388049572
  O        11.6061090932        6.4583661314        3.1003559204
  O        11.6763996438        6.3919717665        0.3113443676
  C        11.7333627512       11.7787960978        1.7596906251
  O        11.7802357721       11.5953718253        3.0970574222
  O        11.6907853280       11.6958865360        0.0386080241
  C         1.3398362045        0.8767838706        8.6261806958
  O         1.3895459156        0.9554203629       10.0962926400
  O         1.3576675078        0.8377572187        7.1913180766
  C         1.3339110716        0.5772421907       14.7574690255
  O         1.4006471810        1.0080978674       16.2583662498
  O         1.2750422547        0.7887702037       13.4595370767
  C         1.0468231271        0.8086277828       20.3148225110
  O         1.3803454930        0.7728318386       21.9728756468
  O         1.2828957710        0.7769272134       18.6899107447
  C         1.2439140234        6.0466945583        8.5764864433
  O         1.2855120964        6.2010326273        9.9387444974
  O         1.3756172073        5.9509797541        7.1012219365
  C         1.3805029759        5.9810599372       14.6778846536
  O         1.5108767453        6.0191077474       16.2019343970
  O         1.4046944181        6.2002370077       13.4585636228
  C         1.4325950623        5.9997113535       20.3447624788
  O         1.2301834317        6.0867111600       21.8629862470
  O         1.4401769368        6.1224719541       18.7877555282
  C         1.1924960313       11.3267388170        8.5746290718
  O         1.3776833628       11.3588770939       10.0385084529
  O         1.4445064405       11.2979877133        7.1027368850
  C         1.2422690740       11.4147001554       14.7114115742
  O         1.4293663191       11.2094151154       16.2911036427
  O         1.3543691993       11.2770538306       13.4499458473
  C         1.2094687337       11.2807966333       20.3572383599
  O         1.3170714608       11.3937760641       22.1054781025
  O         1.3261950788       11.1768159916       18.7746161669
  C         6.6211311541        0.8122531504        8.6116600615
  O         6.5868091808        0.9668928911        9.9883341867
  O         6.5846738417        0.8504111199        7.1348664585
  C         6.6109108663        0.8050303315       14.7136694331
  O         6.6219839076        0.8181470190       16.2427845829
  O         6.6135228166        0.8568234120       13.4829588590
  C         6.4831891695        0.9133966461       20.3985583937
  O         6.4950798200        0.8417224722       21.9808923566
  O         6.5068284431        0.8464712321       18.8867151173
  C         6.4879148321        6.0371681235        8.5445673522
  O         6.5338864165        6.0572519787       10.1806177868
  O         6.6289851098        6.0668346289        6.9926433875
  C         6.6184715454        6.1825109313       14.6701808954
  O         6.4034961067        6.1709457494       16.2231864780
  O         6.6438327629        6.0580425569       13.4715434597
  C         6.5786140984        6.1328607071       20.4366802975
  O         6.5224542808        6.2066374324       22.1565301693
     108
 i =       21, time =       10.500, E =     -1362.9671578413
  C         6.4734470746       11.1262356420        8.6215894905
  O         6.4283366797       11.2421319776       10.0837160000
  O         6.4832690895       11.2185442283        7.2029418262
  C         6.4712793420       11.2580216274       14.5758204920
  O         6.4865125904       11.2515580354       16.1362942128
  O         6.4495436272       11.1618830088       13.3908480400
  C         6.6195757770       11.1154984832       20.3272349279
  O         6.6869902091        5.9978897352       18.8202228461
  O         6.6530693624       11.2145753243       21.9294856572
  O         6.5212064741       11.2839647172       18.8388287528
  C        11.8415562360        0.6267353790        8.5778964339
  O        11.7130348917        0.9111177534        9.9759914425
  O        11.8696042693        0.8592707927        7.1174923718
  C        11.8078993728        0.8473884703       14.6374776840
  O        11.6274238304        0.9243348995       16.1881132386
  O        11.7719038533        0.8639723210       13.3992080061
  C        11.9000411867        0.6942884478       20.2545701582
  O        11.8155301517        0.8939204183       22.2349576507
  O        11.7378877711        0.9686227552       18.5987148861
  C        11.6743430706        6.0071410408        8.4248081168
  O        11.6701426324        5.9920473930        9.8289629865
  O        11.6844374621        6.0561774558        6.9919065758
  C        11.7282733046        5.9927563886       14.6275044780
  O        11.7948837668        6.1493648379       16.2448450870
  O        11.6151026030        6.0695900591       13.4398213881
  C        11.6704310558        6.0507263149       20.2295268391
  O        11.6896809226        6.1125201162       21.6849809418
  O        11.7210124481        6.0105408629       18.7885123578
  C        11.9720729443       11.4368477969        8.5174093189
  O        11.7775679548       11.3094686049       10.1561705900
  O        11.8247299696       11.3247162478        6.9829051080
  C        11.6829692188       11.2090655640       14.5544932878
  O        11.7864548116       11.1900193827       16.2160695116
  O        11.6700086930       11.2588804511       13.3837113129
  C        11.9329914119       11.3594483341       20.2502269667
  O        11.8571217325       11.4131872719       22.1397750120
  O        11.7312987562       11.2639458815       18.5610266708
  C         1.2169200878        1.1616354608        1.7752497707
  O         1.2766938587        1.0935431967        3.0935827260
  O         1.2193195252        1.1423048390        0.0973970626
  C         1.3183326057        6.3724171076        1.7912315339
  O         1.2622369444        6.4062372984        3.0786754971
  O         1.2081620964        6.3711161684        0.1627019362
  C         1.1644755932       11.5651366811        1.7248745361
  O         1.2812888954       11.4645497692        3.0975833917
  O         1.3746171824       11.5358707392       -0.0305313634
  C         6.4415052160        1.2560154482        1.8553458884
  O         6.4281294310        1.2755422936        3.1006129982
  O         6.4631793683        1.2042437553        0.2196973729
  C         6.3951163068        6.5020142180        1.7453506761
  O         6.6138359358        6.4964825910        3.0806651256
  O         6.4794672367        6.3625203292       -0.0304955990
  C         6.4382487560       11.3907898825        1.8974400304
  O         6.3927551698       11.5559547960        3.0930461317
  O         6.4668117266       11.5073827623        0.1869811495
  C        11.6723544894        1.2695481442        1.7700379013
  O        11.6548065380        1.3100326154        3.0993146336
  O        11.6433893650        1.1414711595       -0.0022998762
  C        11.6195763885        6.5061752438        1.8591568030
  O        11.5427542637        6.4323520658        3.0984788268
  O        11.6146401089        6.3608746922        0.2750687128
  C        11.6767814630       11.7206404912        1.7777933360
  O        11.7210278193       11.5343729989        3.0886543200
  O        11.6417787148       11.6206921741       -0.0472598898
  C         1.3457272521        0.8853054304        8.5772920752
  O         1.3963206673        0.9663621320       10.0309067755
  O         1.3647279199        0.8453494305        7.1291096554
  C         1.3396935801        0.5770146717       14.6633234121
  O         1.4074709675        1.0201165531       16.2110049792
  O         1.2790448176        0.7939854769       13.3947090073
  C         1.0330062382        0.8132500733       20.2459473473
  O         1.3798764090        0.7870538376       21.9483005066
  O         1.2849247323        0.7809631079       18.6436008223
  C         1.2491850314        6.0214983805        8.5387394640
  O         1.2894976919        6.1795287123        9.8708147098
  O         1.3818140894        5.9213257765        7.0394195050
  C         1.3894931130        5.9542243832       14.5847079580
  O         1.5215219494        5.9912457249       16.1530917261
  O         1.4110421111        6.1785210065       13.3969774780
  C         1.4415261504        5.9745410814       20.2715345356
  O         1.2321750288        6.0673895913       21.8194540493
  O         1.4483277330        6.0979834767       18.7415769273
  C         1.1903407678       11.2708330096        8.5296611942
  O         1.3839552004       11.3023142932        9.9741582348
  O         1.4535893834       11.2395544385        7.0424782898
  C         1.2463789232       11.3609458684       14.6137523861
  O         1.4375880705       11.1484225286       16.2457549153
  O         1.3589857882       11.2174514508       13.3871136265
  C         1.2020261784       11.2241537469       20.2827807244
  O         1.3210163801       11.3542752631       22.1099044308
  O         1.3301058572       11.1159202093       18.7251267486
  C         6.5950331498        0.8218097572        8.5757788582
  O         6.5603822100        0.9775281066        9.9200863062
  O         6.5579802538        0.8579223329        7.0710422773
  C         6.5851546927        0.8142946958       14.6215864442
  O         6.5965072048        0.8257354829       16.1955663417
  O         6.5877627210        0.8643764987       13.4164780924
  C         6.4527495991        0.9248456005       20.3310928425
  O         6.4644488255        0.8564291248       21.9410576888
  O         6.4770486186        0.8545714589       18.8373009269
  C         6.4594575176        6.0110404735        8.4992232099
  O         6.5048016850        6.0313147775       10.1105866268
  O         6.6026074630        6.0411696662        6.9410322182
  C         6.5918160843        6.1604487048       14.5799900429
  O         6.3705863080        6.1492366393       16.1772756356
  O         6.6192474242        6.0324424021       13.4018003942
  C         6.5521366626        6.1106881114       20.3629886253
  O         6.4915974465        6.1988124805       22.1567311159
     108
 i =       22, time =       11.000, E =     -1358.2181237208
  C         6.4511922214       11.0789682143        8.5895291825
  O         6.4054622319       11.1971021900       10.0298198087
  O         6.4620336456       11.1729468975        7.1518774182
  C         6.4493451460       11.2113890638       14.5026934624
  O         6.4653322320       11.2066874535       16.1081881795
  O         6.4270059047       11.1154881130       13.3355108701
  C         6.6016527910       11.0691992642       20.2779471770
  O         6.6718420408        5.9789325084       18.7927694675
  O         6.6319636622       11.1792353645       21.9287953035
  O         6.5021130254       11.2397878528       18.8104148805
  C        11.7996790106        0.6255960127        8.5522294238
  O        11.6668817971        0.9207148353        9.9250740645
  O        11.8271769460        0.8695527002        7.0661145824
  C        11.7626634686        0.8573450934       14.5588880087
  O        11.5789736279        0.9346320565       16.1598294887
  O        11.7273559417        0.8726705858       13.3454931286
  C        11.8699612114        0.6908941316       20.2043832004
  O        11.7801791779        0.8961696289       22.2327177642
  O        11.6935776693        0.9790541493       18.5716631995
  C        11.6246151888        5.9883468734        8.3877690064
  O        11.6212999575        5.9720731704        9.7760805569
  O        11.6369825825        6.0386401085        6.9492583396
  C        11.6810532694        5.9745839745       14.5514412436
  O        11.7515695878        6.1346498723       16.2171231123
  O        11.5664295299        6.0520592724       13.3839145281
  C        11.6212158815        6.0338837288       20.1813022362
  O        11.6415480218        6.1002236300       21.6575216849
  O        11.6753522559        5.9915413678       18.7586168859
  C        11.9383077472       11.4030761008        8.4862395268
  O        11.7334904386       11.2674184882       10.1063946611
  O        11.7810711840       11.2817977790        6.9384675551
  C        11.6355714946       11.1633574188       14.4763820001
  O        11.7420463624       11.1445577564       16.1893067456
  O        11.6224929935       11.2155759104       13.3321881635
  C        11.9016197996       11.3286005036       20.2007650852
  O        11.8154049225       11.3845622022       22.1481484084
  O        11.6870748060       11.2222744626       18.5363364551
  C         1.2232777058        1.1636507336        1.7978851771
  O         1.2841338753        1.0969874621        3.0945500831
  O         1.2316981187        1.1322381078        0.0232003920
  C         1.3289789044        6.3501738399        1.8140535775
  O         1.2690553693        6.3868436157        3.0864512105
  O         1.2149188482        6.3422694325        0.1030501339
  C         1.1683148753       11.5162601935        1.7414098776
  O         1.2889752658       11.4146454973        3.0933577558
  O         1.3856783290       11.4825575968       -0.0878805641
  C         6.4216766651        1.2631686258        1.8770284361
  O         6.4079333299        1.2842495012        3.1050741488
  O         6.4442042851        1.2000662205        0.1555367806
  C         6.3758858089        6.4833771208        1.7611565046
  O         6.5987013712        6.4805378844        3.0816139080
  O         6.4612874220        6.3442383753       -0.0631710953
  C         6.4193110714       11.3353937903        1.9204509003
  O         6.3710126946       11.5094264265        3.0980071553
  O         6.4534096539       11.4499520165        0.1183567255
  C        11.6284595485        1.2750776795        1.7903798933
  O        11.6088522970        1.3202936581        3.0974221834
  O        11.5914831939        1.1516229571       -0.0418900387
  C        11.5704301159        6.4886526442        1.8840837415
  O        11.4940092024        6.4144553763        3.1050152289
  O        11.5676966795        6.3371067535        0.2357705147
  C        11.6352997263       11.6773954787        1.8024312591
  O        11.6763737222       11.4879444494        3.0879844248
  O        11.5979361340       11.5697326177       -0.1071124043
  C         1.3535427825        0.8950809526        8.5442998125
  O         1.4048462828        0.9784664902        9.9784590254
  O         1.3736402515        0.8541289399        7.0823483179
  C         1.3473858647        0.5782329163       14.5837528473
  O         1.4160027488        1.0330492004       16.1828988086
  O         1.2847681890        0.8002917194       13.3418825940
  C         1.0197807640        0.8190521319       20.1973277336
  O         1.3786439433        0.8069876865       21.9644942062
  O         1.2885157811        0.7860319821       18.6154220284
  C         1.2563721576        6.0039058065        8.5157683598
  O         1.2951309420        6.1656910947        9.8151402446
  O         1.3896491462        5.8992565523        6.9925601372
  C         1.4004554092        5.9348424519       14.5088365002
  O         1.5339371325        5.9708762446       16.1233300570
  O         1.4190650787        6.1646681893       13.3462329074
  C         1.4521977142        5.9574748590       20.2194522242
  O         1.2356867282        6.0581216050       21.8103347849
  O         1.4582010172        6.0810273841       18.7145067895
  C         1.1898923502       11.2290897140        8.5002377579
  O         1.3920002624       11.2598905348        9.9223572240
  O         1.4644187093       11.1952163938        6.9970155747
  C         1.2524304915       11.3212412181       14.5320570772
  O         1.4475244900       11.1016423178       16.2196914662
  O         1.3653052885       11.1718043778       13.3357204754
  C         1.1953482471       11.1816579709       20.2291551215
  O         1.3240995895       11.3213473572       22.1159712387
  O         1.3357359256       11.0691262979       18.6942418881
  C         6.5771383138        0.8327339658        8.5548151539
  O         6.5422533979        0.9892362930        9.8643492719
  O         6.5395943752        0.8664922033        7.0225066299
  C         6.5676989218        0.8247361079       14.5461500167
  O         6.5793041867        0.8344698283       16.1674374501
  O         6.5702848162        0.8730138620       13.3608102436
  C         6.4305120810        0.9377788798       20.2850314072
  O         6.4419516176        0.8755152396       21.9391345664
  O         6.4554287197        0.8637211099       18.8084976116
  C         6.4394112488        5.9925619903        8.4697320991
  O         6.4838928850        6.0129770718       10.0541104880
  O         6.5843830481        6.0231063900        6.9027378452
  C         6.5731303163        6.1462200695       14.5077703464
  O         6.3459787856        6.1352470360       16.1504503834
  O         6.6030210661        6.0143341224       13.3425184442
  C         6.5339708614        6.0961672290       20.3114861598
  O         6.4701265967        6.1839030100       22.1341607515
     108
 i =       23, time =       11.500, E =     -1367.4141023312
  C         6.4475394452       11.0639262722        8.5873141985
  O         6.4011849899       11.1843433177       10.0048844432
  O         6.4594745539       11.1595191649        7.1278976946
  C         6.4461003448       11.1971182635       14.4726215811
  O         6.4628293579       11.1941129254       16.1253103925
  O         6.4230492060       11.1011703199       13.3124408575
  C         6.6024222874       11.0554796930       20.2835728464
  O         6.6757942640        5.9773566398       18.8171896602
  O         6.6273434608       11.1800858267       22.0050287431
  O         6.5019318722       11.2279112401       18.8340082800
  C        11.7916970583        0.6264914642        8.5559773491
  O        11.6544644328        0.9329349436        9.9024127410
  O        11.8186612267        0.8823269054        7.0412102531
  C        11.7510215795        0.8700282260       14.5207926825
  O        11.5641513644        0.9475268543       16.1769609791
  O        11.7166140744        0.8838690379       13.3248493610
  C        11.8747651381        0.6893526228       20.2082378375
  O        11.8171322843        0.8487899338       22.2172489886
  O        11.6830906243        0.9921789481       18.5925903226
  C        11.6084671509        5.9869154516        8.3790054786
  O        11.6060170480        5.9693605365        9.7503549809
  O        11.6231194673        6.0385002887        6.9311755484
  C        11.6677353187        5.9737773331       14.5171114622
  O        11.7420950741        6.1374779471       16.2349100409
  O        11.5511474220        6.0520533873       13.3600450797
  C        11.6055161845        6.0346891246       20.1869790869
  O        11.6268275312        6.1065762877       21.6941356703
  O        11.6634528718        5.9898419933       18.7796517494
  C        11.9389419459       11.4022853606        8.4845596345
  O        11.7232553813       11.2577870229       10.0862937291
  O        11.7713031866       11.2712826324        6.9182260799
  C        11.6218146235       11.1496559344       14.4427180107
  O        11.7314344718       11.1312996502       16.2080912970
  O        11.6085394338       11.2047359708       13.3123950212
  C        11.9049695525       11.3307937459       20.2053672945
  O        11.8540319991       11.3497084427       22.1346818385
  O        11.6765970326       11.2130381286       18.5598114345
  C         1.2328852044        1.1684790098        1.8302510134
  O         1.2953547795        1.1037683857        3.1075771374
  O         1.2494174368        1.1212249778       -0.0605398896
  C         1.3437238104        6.3456398952        1.8458541356
  O         1.2794387532        6.3859847442        3.1066348883
  O         1.2251751638        6.3284725840        0.0305351422
  C         1.1759161039       11.5006643468        1.7672397462
  O         1.3003893009       11.3978096715        3.1006147573
  O         1.4141287968       11.4995179783       -0.0390322134
  C         6.4204005722        1.2730868318        1.9059783991
  O         6.4062670686        1.2966932863        3.1222475003
  O         6.4438148330        1.1948800932        0.0778496000
  C         6.3754074220        6.4833138447        1.7861673040
  O         6.6024457597        6.4832731892        3.0943770556
  O         6.4596349780        6.3792714350        0.0078420591
  C         6.4192999847       11.3120798286        1.9496739774
  O         6.3676133176       11.4964890601        3.1163559080
  O         6.4611908799       11.4221533181        0.0357165683
  C        11.6182302605        1.2841123628        1.8195963942
  O        11.5963662553        1.3343322785        3.1073883572
  O        11.5353726666        1.2166691045       -0.0020228994
  C        11.5548781353        6.4895757494        1.9156036677
  O        11.4784963268        6.4150772322        3.1242734739
  O        11.5544838557        6.3306674595        0.1921357327
  C        11.6273717913       11.6678306393        1.8359478321
  O        11.6652920950       11.4747668249        3.0993893680
  O        11.5418818653       11.5919436998       -0.0798235361
  C         1.3654631879        0.9075480524        8.5410142994
  O         1.4174020136        0.9933477829        9.9544728696
  O         1.3866448717        0.8654798996        7.0623832489
  C         1.3591729811        0.5817236165       14.5433617675
  O         1.4285412508        1.0486019261       16.2003909742
  O         1.2942898405        0.8090239397       13.3227497081
  C         1.0089258784        0.8272626306       20.2020243779
  O         1.3790694905        0.8331754794       22.0545085688
  O         1.2958053212        0.7934161101       18.6357040444
  C         1.2674784000        6.0036254196        8.5210704363
  O         1.3045354183        6.1695602825        9.7875269033
  O         1.4013708078        5.8943607065        6.9712790013
  C         1.4156517837        5.9324391540       14.4755221005
  O         1.5505885095        5.9677043247       16.1388620988
  O         1.4310828187        6.1687707654       13.3278625180
  C         1.4669910935        5.9582552347       20.2216321402
  O         1.2426780612        6.0696991399       21.8757535476
  O         1.4721557731        6.0814685168       18.7376654270
  C         1.1930783193       11.2197598315        8.5001113967
  O         1.4040917027       11.2498941594        9.8986813009
  O         1.4793438884       11.1831691321        6.9770145337
  C         1.2623815010       11.3140950367       14.4914989028
  O         1.4615208528       11.0870741575       16.2393432489
  O         1.3755917380       11.1581886111       13.3173231549
  C         1.1917639145       11.1714832068       20.2297755263
  O         1.3169397946       11.2844792398       22.0808921479
  O         1.3452379219       11.0544111211       18.7130236014
  C         6.5781360502        0.8463168822        8.5623441705
  O         6.5430438263        1.0036552107        9.8369200939
  O         6.5401401220        0.8775165923        7.0000689667
  C         6.5692095903        0.8376683650       14.5122817845
  O         6.5810602234        0.8457044068       16.1846892164
  O         6.5717609136        0.8841575061       13.3375117232
  C         6.4269218966        0.9537579388       20.2936586391
  O         6.4380953185        0.9015588279       22.0145371097
  O         6.4524483403        0.8752925420       18.8317153910
  C         6.4382234908        5.9914621918        8.4697700239
  O         6.4816919445        6.0120043068       10.0266200753
  O         6.5850120198        6.0224278145        6.8882152708
  C         6.5730911109        6.1498487022       14.4784486956
  O         6.3399670135        6.1389500644       16.1689687289
  O         6.6058877761        6.0134584224       13.3154836535
  C         6.5347301886        6.0991232888       20.3151841291
  O         6.4694274908        6.1518701869       22.0728899684
     108
 i =       24, time =       12.000, E =     -1366.4837831606
  C         6.4556174334       11.0693181213        8.6055704277
  O         6.4086709800       11.1919327590        9.9976786944
  O         6.4687034192       11.1663419767        7.1233001729
  C         6.4546767032       11.2032914164       14.4717463966
  O         6.4721118945       11.2019161780       16.1705327351
  O         6.4308223835       11.1070638989       13.3081665047
  C         6.6149730023       11.0624571448       20.3227929145
  O         6.6917595106        5.9867407551       18.8742285087
  O         6.6334384586       11.2031000397       22.1271783068
  O         6.5137154021       11.2363718887       18.8903419828
  C        11.8050669301        0.6287167084        8.5798549291
  O        11.6633569412        0.9468024800        9.8970876870
  O        11.8314693416        0.8966396472        7.0345913085
  C        11.7604852594        0.8844990612       14.5094134691
  O        11.5705965891        0.9620239634       16.2223571477
  O        11.7271782867        0.8966436873       13.3235249567
  C        11.9019196556        0.6887533170       20.2443553050
  O        11.8841175964        0.7917853174       22.2299876600
  O        11.6939523171        1.0069654938       18.6419446806
  C        11.6135258569        5.9964689583        8.3891932256
  O        11.6119330096        5.9775487544        9.7412088872
  O        11.6304372118        6.0493238750        6.9295126192
  C        11.6759025046        5.9839418435       14.5105353284
  O        11.7539589639        6.1513308440       16.2809945530
  O        11.5569083605        6.0631412341       13.3543100578
  C        11.6109424354        6.0467719640       20.2255257437
  O        11.6329633073        6.1254626951       21.7750333960
  O        11.6728876454        5.9990483419       18.8323853601
  C        11.9612462586       11.4223416247        8.5032511909
  O        11.7343811719       11.2685818719       10.0843966897
  O        11.7828835018       11.2811912622        6.9139890733
  C        11.6293203347       11.1560572333       14.4400697426
  O        11.7421457655       11.1383897903       16.2552905275
  O        11.6157666357       11.2144401984       13.3106356828
  C        11.9304862575       11.3541322213       20.2422374284
  O        11.9340409224       11.3206646294       22.1340621743
  O        11.6874449881       11.2242647868       18.6116046096
  C         1.2444329478        1.1752036582        1.8694974955
  O         1.3090012791        1.1126715152        3.1283021969
  O         1.2643560391        1.1229816472       -0.1225656198
  C         1.3609040285        6.3522920798        1.8847375603
  O         1.2920825663        6.3968160810        3.1347195651
  O         1.2375515533        6.3223513883       -0.0560654587
  C         1.1857833685       11.5061953703        1.8005780014
  O         1.3142009013       11.4018610600        3.1152143364
  O         1.4511202229       11.5521564370        0.0475878948
  C         6.4308310181        1.2847342941        1.9392732106
  O         6.4162996223        1.3114791332        3.1475972611
  O         6.4551095507        1.1883606124       -0.0090183235
  C         6.3868009631        6.4947700519        1.8178466396
  O         6.6180838755        6.4978196454        3.1147504643
  O         6.4694659059        6.4316693541        0.0954567481
  C         6.4312634520       11.3090354860        1.9813770802
  O         6.3757795733       11.5048473393        3.1435838183
  O         6.4820077180       11.4138318241       -0.0528431044
  C        11.6295368110        1.2949867407        1.8556926578
  O        11.6049505808        1.3507983482        3.1250288450
  O        11.4923001495        1.2944999035        0.0517469218
  C        11.5608518046        6.5021527865        1.9508866532
  O        11.4839209795        6.4273546400        3.1517409229
  O        11.5629786406        6.3343085412        0.1408648334
  C        11.6409172251       11.6796412169        1.8759518702
  O        11.6753259734       11.4825621904        3.1187397148
  O        11.4875578650       11.6508286797       -0.0236445599
  C         1.3800336420        0.9217420673        8.5581265779
  O         1.4324938745        1.0099546198        9.9478559314
  O         1.4022695256        0.8784784398        7.0611704467
  C         1.3736009942        0.5866887183       14.5280892392
  O         1.4435997938        1.0657033467       16.2463366470
  O         1.3062373990        0.8193747439       13.3235958465
  C         0.9995263914        0.8370087575       20.2389114912
  O         1.3863542921        0.8496893011       22.1641537798
  O         1.3054170101        0.8022955355       18.6851494223
  C         1.2811388553        6.0142022795        8.5450930074
  O         1.3163393366        6.1846103360        9.7775403403
  O         1.4154852483        5.9003558525        6.9673271934
  C         1.4335790303        5.9406109840       14.4711500154
  O         1.5698562922        5.9753767235       16.1825501851
  O         1.4456038403        6.1843187362       13.3281182318
  C         1.4843120822        5.9705224295       20.2568312799
  O         1.2517917956        6.0961654496       21.9940183104
  O         1.4886383423        6.0928325952       18.7919023705
  C         1.1986230293       11.2308900108        8.5200441661
  O         1.4187439202       11.2603361054        9.8922013880
  O         1.4967895312       11.1914844909        6.9742497840
  C         1.2748119192       11.3276204161       14.4786045620
  O         1.4780211920       11.0928772040       16.2875557629
  O         1.3884330710       11.1646410870       13.3181290998
  C         1.1897594085       11.1816644840       20.2628239300
  O         1.3054698383       11.2539517600       22.0496039088
  O         1.3572442052       11.0599603455       18.7623255296
  C         6.5910326201        0.8615996906        8.5887702061
  O         6.5557766890        1.0197593133        9.8272543883
  O         6.5526545117        0.8900683392        6.9954742794
  C         6.5826901671        0.8521935030       14.5060542903
  O         6.5947689783        0.8585514056       16.2301415988
  O         6.5851937831        0.8968872372       13.3328700903
  C         6.4351103551        0.9716976670       20.3358889219
  O         6.4460765616        0.9324884576       22.1394373357
  O         6.4612294928        0.8883616377       18.8876761792
  C         6.4490292890        6.0013563361        8.4901643815
  O         6.4912912445        6.0219899636       10.0167574727
  O         6.5974841097        6.0327183663        6.8894425731
  C         6.5847042506        6.1648021874       14.4779557795
  O         6.3457727732        6.1538200735       16.2156660416
  O         6.6208203790        6.0234040514       13.3073623333
  C         6.5474324294        6.1132407570       20.3530568187
  O         6.4808126766        6.1253300087       22.0363452581
     108
 i =       25, time =       12.500, E =     -1361.7954925838
  C         6.4736077555       11.0920227379        8.6415906693
  O         6.4261011565       11.2167123584       10.0051564038
  O         6.4878899994       11.1902705128        7.1357311407
  C         6.4732500081       11.2267503114       14.4973492132
  O         6.4913486860       11.2269399801       16.2393206990
  O         6.4485106715       11.1300399654       13.3204080691
  C         6.6376078807       11.0868555878       20.3901566430
  O         6.7178668226        6.0053358381       18.9591625563
  O         6.6611565739       11.2270742325       22.2423229896
  O         6.5355945677       11.2620324791       18.9747569237
  C        11.8364924891        0.6320361317        8.6212254009
  O        11.6902570907        0.9620677823        9.9062253836
  O        11.8622860390        0.9122234604        7.0435735872
  C        11.7877788818        0.9004782439       14.5226130943
  O        11.5950458772        0.9778690154       16.2915107135
  O        11.7557333457        0.9107500588       13.3387994327
  C        11.9480497278        0.6890031849       20.3066561563
  O        11.9629727252        0.7443705700       22.2868096293
  O        11.7228651991        1.0231218894       18.7149141944
  C        11.6365215064        6.0153177024        8.4155968114
  O        11.6357920787        5.9949519813        9.7459028788
  O        11.6556647318        6.0694015647        6.9417302218
  C        11.7022636518        6.0033767756       14.5291690446
  O        11.7838687997        6.1744881369       16.3508427667
  O        11.5804578154        6.0836134312       13.3640640061
  C        11.6342173041        6.0684884206       20.2917520198
  O        11.6564937174        6.1556657536       21.8980862605
  O        11.7003756611        6.0174544480       18.9120793684
  C        12.0018366211       11.4600367552        8.5398808343
  O        11.7635674494       11.2966293720       10.0974494573
  O        11.8124982789       11.3083785501        6.9231557279
  C        11.6548192563       11.1794203096       14.4658595249
  O        11.7708949695       11.1626867597       16.3263981561
  O        11.6409060259       11.2415376073       13.3244896056
  C        11.9747757214       11.3953602402       20.3051780802
  O        12.0263888572       11.3138415983       22.1759572877
  O        11.7163542288       11.2527995186       18.6867768801
  C         1.2578154270        1.1837234714        1.9132008285
  O         1.3246759116        1.1233500908        3.1546370021
  O         1.2586046153        1.1762844399       -0.1077176218
  C         1.3799464966        6.3686116454        1.9283048730
  O         1.3066511687        6.4174971749        3.1683383143
  O         1.2512531438        6.3275038369       -0.1381885959
  C         1.1973488728       11.5293613930        1.8406212193
  O         1.3300686738       11.4236029089        3.1353087183
  O         1.4882311072       11.6188892976        0.1247554070
  C         6.4511748330        1.2981489137        1.9739630077
  O         6.4362134420        1.3281871515        3.1787590708
  O         6.4767874490        1.1966159759       -0.0661367017
  C         6.4080489047        6.5154924652        1.8550743414
  O         6.6438005245        6.5224118506        3.1407207753
  O         6.4896692460        6.4888628906        0.1692807001
  C         6.4532164216       11.3233865276        2.0125026315
  O         6.3937362087       11.5312175273        3.1772376888
  O         6.5012761271       11.4395612544       -0.1001883394
  C        11.6590393151        1.3073639811        1.8970150107
  O        11.6313581472        1.3693040148        3.1483581748
  O        11.4737026480        1.3655430903        0.0971737623
  C        11.5851844209        6.5246556342        1.9881923084
  O        11.5070312588        6.4494570861        3.1850136324
  O        11.5902044092        6.3456163628        0.0781054847
  C        11.6727112905       11.7094008630        1.9207072564
  O        11.7032132747       11.5080996230        3.1440815838
  O        11.4572599295       11.7233256166        0.0252817294
  C         1.3968479665        0.9373866158        8.5929817464
  O         1.4497287337        1.0279871459        9.9556363884
  O         1.4200880463        0.8928604187        7.0761803374
  C         1.3902542694        0.5927596741       14.5357703161
  O         1.4607794355        1.0840600238       16.3162590882
  O         1.3202347893        0.8311583894       13.3416294901
  C         0.9915296984        0.8480699806       20.3026261571
  O         1.4175251069        0.8170909900       22.2322171263
  O         1.3169669475        0.8124355702       18.7590377822
  C         1.2969634795        6.0338605511        8.5848548112
  O         1.3301700408        6.2091520418        9.7826810693
  O         1.4315897736        5.9155783274        6.9780487371
  C         1.4538211153        5.9576512203       14.4933051488
  O         1.5913268231        5.9922176081       16.2498682284
  O         1.4622289555        6.2095832273       13.3443604981
  C         1.5035906152        5.9923798853       20.3194299642
  O         1.2631568214        6.1303810297       22.1413658105
  O         1.5072536816        6.1134421445       18.8726177870
  C         1.2061657268       11.2593222202        8.5574451021
  O         1.4355693479       11.2880417413        9.9000310389
  O         1.5163344843       11.2169972360        6.9860826756
  C         1.2892890580       11.3588044868       14.4913978702
  O         1.4965961723       11.1159300308       16.3598538559
  O         1.4034595762       11.1879762945       13.3353622642
  C         1.1889709585       11.2091673381       20.3221063019
  O         1.2975695125       11.2449240767       22.0629228014
  O         1.3713910318       11.0826169581       18.8374986908
  C         6.6139856424        0.8782475926        8.6310618347
  O         6.5785905794        1.0373148741        9.8328403046
  O         6.5752905860        0.9039031774        7.0060412882
  C         6.6062827677        0.8680552432       14.5249836008
  O         6.6185716866        0.8727499628       16.2992555996
  O         6.6087254506        0.9109574146       13.3443287456
  C         6.4532397464        0.9909388310       20.4065250191
  O         6.4635703452        0.9516762454       22.2690173546
  O         6.4799484487        0.9027547409       18.9716944570
  C         6.4700001619        6.0205488214        8.5284103935
  O         6.5108596749        6.0412339495       10.0213567940
  O         6.6199413920        6.0522766523        6.9039609054
  C         6.6061245261        6.1893227293       14.5034097454
  O         6.3615891212        6.1781279567       16.2860088035
  O         6.6459498705        6.0424903557       13.3160442258
  C         6.5702046723        6.1370578226       20.4192802997
  O         6.5018628743        6.1134271097       22.0484084880
     108
 i =       26, time =       13.000, E =     -1363.9814705332
  C         6.5013811859       11.1317959627        8.6948529513
  O         6.4533299271       11.2584550311       10.0270943582
  O         6.5168951034       11.2310862717        7.1646053971
  C         6.5016769816       11.2672413065       14.5500553707
  O         6.5204008250       11.2689418007       16.3313792502
  O         6.4759819354       11.1698955946       13.3509307037
  C         6.6702496386       11.1283967033       20.4853415645
  O         6.7539796854        6.0330158174       19.0721114910
  O         6.7281996162       11.2287047205       22.3102878297
  O         6.5674195556       11.3046742320       19.0873422578
  C        11.8857705930        0.6363559321        8.6796298253
  O        11.7348999514        0.9787597747        9.9297185736
  O        11.9108934083        0.9290515619        7.0673647838
  C        11.8326910179        0.9179250604       14.5619075618
  O        11.6372765230        0.9950678780       16.3841571627
  O        11.8020323096        0.9261807782       13.3719925165
  C        12.0128546501        0.6901806697       20.3945927026
  O        12.0523199645        0.7079108018       22.3878271476
  O        11.7695894292        1.0406345726       18.8116541434
  C        11.6772100930        6.0433408149        8.4576883326
  O        11.6773501921        6.0214455517        9.7643187022
  O        11.6985755524        6.0986064263        6.9672265319
  C        11.7465485846        6.0319653173       14.5740052311
  O        11.8315956073        6.2068378304       16.4441786244
  O        11.6215710739        6.1133318742       13.3908660377
  C        11.6751371327        6.0997729576       20.3857663769
  O        11.6969670859        6.1975999555       22.0667753587
  O        11.7456664863        6.0449217777       19.0187695768
  C        12.0604605032       11.5151504137        8.5942797244
  O        11.8105747502       11.3416971136       10.1250532889
  O        11.8599195403       11.3526339250        6.9450554869
  C        11.6980797708       11.2195427290       14.5205300944
  O        11.8174480586       11.2039377072       16.4211588942
  O        11.6837124894       11.2857803619       13.3557271942
  C        12.0375568795       11.4541575679       20.3935704650
  O        12.1268497875       11.3315767464       22.2635430916
  O        11.7630805487       11.2984086696       18.7853869840
  C         1.2729814335        1.1939825479        1.9592924869
  O         1.3423682304        1.1357793269        3.1854415861
  O         1.2430292004        1.2569498393       -0.0608046304
  C         1.4008142504        6.3946452250        1.9735190325
  O         1.3231241319        6.4478721837        3.2059825766
  O         1.2647260390        6.3696442508       -0.1496646363
  C         1.2105914377       11.5697228922        1.8860208969
  O         1.3479492051       11.4628008260        3.1598544834
  O         1.5242832408       11.6972775186        0.1869592917
  C         6.4813188773        1.3135077590        2.0075555173
  O         6.4658704027        1.3467594271        3.2142533190
  O         6.5107714969        1.2538675867       -0.0365530497
  C         6.4389784126        6.5452469369        1.8965756106
  O         6.6794711354        6.5569328833        3.1710366547
  O         6.5201152380        6.5504267838        0.2284536206
  C         6.4849584663       11.3550399909        2.0410292905
  O         6.4213646607       11.5753270883        3.2156312778
  O         6.5010434056       11.5220413022       -0.0665122459
  C        11.7064476608        1.3213858357        1.9413595863
  O        11.6753450680        1.3898177540        3.1762790851
  O        11.4805308084        1.4284265439        0.1336835590
  C        11.6275449037        6.5569950242        2.0255810003
  O        11.5475929864        6.4812479864        3.2225810161
  O        11.6360735510        6.3638681728        0.0005579343
  C        11.7223646138       11.7567904282        1.9676817873
  O        11.7487398981       11.5511308149        3.1742618139
  O        11.4546772549       11.8065580305        0.0632853559
  C         1.4158644951        0.9544480855        8.6451190358
  O         1.4690864058        1.0474378394        9.9776315576
  O         1.4400567099        0.9086100537        7.1067674164
  C         1.4090753934        0.5997317473       14.5681595423
  O         1.4800425117        1.1036689095       16.4099319726
  O         1.3362469635        0.8444001662       13.3779847988
  C         0.9848613348        0.8604270614       20.3923475462
  O         1.4616385197        0.7595800439       22.3028854882
  O         1.3304721050        0.8238143479       18.8575774071
  C         1.3149013853        6.0623721225        8.6395048250
  O         1.3459946935        6.2431351877        9.8031877418
  O         1.4496720928        5.9399030517        7.0027232084
  C         1.4763501439        5.9834679035       14.5428888159
  O         1.6149764271        6.0181117855       16.3405228743
  O         1.4809288772        6.2444082966       13.3780727710
  C         1.5247533184        6.0235668616       20.4090697403
  O         1.2783942699        6.1463430654       22.2519036832
  O         1.5279908610        6.1431923138       18.9800569327
  C         1.2156439972       11.3048313149        8.6119310528
  O         1.4545730353       11.3327794785        9.9220358500
  O         1.5379496567       11.2594695530        7.0118060733
  C         1.3057376280       11.4075645227       14.5313327852
  O         1.5172304530       11.1560002482       16.4560138946
  O         1.4206489883       11.2279481334       13.3702829459
  C         1.1894306147       11.2538568767       20.4070263783
  O         1.2945102621       11.2593910529       22.1256856772
  O         1.3876610025       11.1221213082       18.9387028745
  C         6.6468830922        0.8961375453        8.6882834008
  O         6.6113348904        1.0563898195        9.8539383880
  O         6.6079141947        0.9190231504        7.0310128789
  C         6.6398529997        0.8852315295       14.5701207764
  O         6.6523327470        0.8882560495       16.3917507306
  O         6.6422200344        0.9263548940       13.3734717671
  C         6.4811688848        1.0112615711       20.5050738894
  O         6.4883648098        0.9249248217       22.3462811958
  O         6.5084709502        0.9185249071       19.0838765753
  C         6.5009913231        6.0489122122        8.5842541819
  O         6.5402639338        6.0696111122       10.0400811501
  O         6.6522516964        6.0809789106        6.9312241699
  C         6.6372355001        6.2232371548       14.5553644919
  O         6.3872668641        6.2117542173       16.3797115541
  O         6.6811341037        6.0706321722       13.3434405972
  C         6.6029237063        6.1704760373       20.5132981621
  O         6.5324569133        6.1163764811       22.1091587963
     108
 i =       27, time =       13.500, E =     -1364.0376188235
  C         6.5294358365       11.1723238249        8.7521536801
  O         6.4809028917       11.3007187807       10.0489419417
  O         6.5461813410       11.2723580871        7.1990022408
  C         6.5304336592       11.3082503537       14.6090304039
  O         6.5497265903       11.3114227682       16.4228684127
  O         6.5037677313       11.2103204496       13.3824277541
  C         6.7030686464       11.1707977652       20.5784485018
  O         6.7902207638        6.0609725124       19.1855724563
  O         6.8034326037       11.2204021148       22.3608072247
  O         6.5996020838       11.3477758499       19.2003998327
  C        11.9355644697        0.6406453406        8.7419301289
  O        11.7800991749        0.9955179321        9.9532084089
  O        11.9598944389        0.9457488218        7.0950669832
  C        11.8779430134        0.9354791061       14.6073414568
  O        11.6802636198        1.0121800785       16.4764118687
  O        11.8488156215        0.9415883060       13.4054066980
  C        12.0787232395        0.6913316561       20.4783010721
  O        12.1358208337        0.6794672128       22.4979591457
  O        11.8168923545        1.0580124379       18.9051320706
  C        11.7184982398        6.0717039634        8.5026952189
  O        11.7195158616        6.0482198091        9.7822965539
  O        11.7420520765        6.1280169695        6.9954545607
  C        11.7915259879        6.0609052952       14.6245854068
  O        11.8798263484        6.2393183625       16.5370127219
  O        11.6632611291        6.1433329824       13.4174321757
  C        11.7166703008        6.1316967335       20.4781652830
  O        11.7371618370        6.2421537546       22.2487876171
  O        11.7915479396        6.0726052436       19.1249710305
  C        12.1194699916       11.5708486838        8.6538342701
  O        11.8581372318       11.3872041860       10.1523213646
  O        11.9078257580       11.3973629197        6.9691072580
  C        11.7419955830       11.2600593951       14.5828932543
  O        11.8645105955       11.2457292959       16.5156226225
  O        11.7270824723       11.3306240275       13.3871684730
  C        12.1012182259       11.5136888849       20.4775613969
  O        12.2189088556       11.3561604440       22.3620382955
  O        11.8104044539       11.3445570670       18.8804315977
  C         1.2881286277        1.2041810416        2.0025885900
  O         1.3601033149        1.1482764499        3.2151794478
  O         1.2295574803        1.3322827443       -0.0191196792
  C         1.4214637936        6.4210395529        2.0150333473
  O         1.3395736808        6.4785150321        3.2418849978
  O         1.2758738521        6.4433340272       -0.0919106932
  C         1.2238244712       11.6102526068        1.9315689151
  O         1.3658566287       11.5026893760        3.1834592871
  O         1.5574642671       11.7712025006        0.2366779456
  C         6.5117669241        1.3287344964        2.0358061874
  O         6.4958129755        1.3652717562        3.2482936884
  O         6.5462917313        1.3296820523        0.0224765327
  C         6.4702051572        6.5745438824        1.9374622776
  O         6.7153346428        6.5917912851        3.2000700387
  O         6.5511421064        6.6079698665        0.2761863105
  C         6.5171184711       11.3871319519        2.0633322450
  O         6.4492507359       11.6202663308        3.2526854339
  O         6.4930665265       11.6157485950       -0.0142978437
  C        11.7545245390        1.3352534799        1.9832060075
  O        11.7198322541        1.4103160220        3.2033306287
  O        11.4946546612        1.4829153382        0.1634399769
  C        11.6708436369        6.5896160173        2.0580467534
  O        11.5887007757        6.5132453039        3.2585867212
  O        11.6836392702        6.3798150640       -0.0908227719
  C        11.7726104435       11.8046363008        2.0111490887
  O        11.7947309443       11.5947182650        3.2037517096
  O        11.4618082310       11.8843394877        0.0924606197
  C         1.4350060548        0.9715197164        8.7014789888
  O         1.4884120159        1.0668021803        9.9993720720
  O         1.4600795631        0.9244159751        7.1421071186
  C         1.4279746866        0.6065587807       14.6057031150
  O         1.4992142453        1.1229623297       16.5034569447
  O         1.3523114171        0.8578962706       13.4147065696
  C         0.9780103567        0.8728371758       20.4778209410
  O         1.5029725917        0.7071308783       22.3807864888
  O         1.3439899465        0.8352300651       18.9536936433
  C         1.3330135979        6.0907347741        8.6955673482
  O         1.3618382355        6.2775363986        9.8252247313
  O         1.4676382870        5.9646339909        7.0306310321
  C         1.4990097629        6.0093922531       14.5992494835
  O         1.6384402476        6.0442604052       16.4306607256
  O         1.4995386747        6.2796005103       13.4117683455
  C         1.5455757298        6.0552247143       20.4960822455
  O         1.2959380312        6.1311898041       22.2946138693
  O         1.5486375904        6.1731122549       19.0868903783
  C         1.2252323660       11.3508815729        8.6705864027
  O         1.4736661935       11.3779866927        9.9438394568
  O         1.5593707114       11.3024374555        7.0406998289
  C         1.3222292957       11.4573301167       14.5782537136
  O         1.5377361387       11.1967420312       16.5520664608
  O         1.4379202203       11.2681284801       13.4051560655
  C         1.1894442452       11.2992993472       20.4878013066
  O         1.2940524476       11.2797721360       22.2027020707
  O         1.4040379846       11.1621947258       19.0386992627
  C         6.6800355814        0.9138395742        8.7467554568
  O         6.6443199970        1.0755425826        9.8766953322
  O         6.6408623383        0.9341036771        7.0595899290
  C         6.6736909769        0.9024353393       14.6210790032
  O         6.6863272931        0.9037652931       16.4837086560
  O         6.6759640502        0.9417224227       13.4029000320
  C         6.5094288677        1.0314194513       20.6017971780
  O         6.5122078631        0.8794279765       22.3952973173
  O         6.5372726670        0.9342756119       19.1965739302
  C         6.5324837659        6.0775961643        8.6450058306
  O         6.5699383086        6.0982435535       10.0582222071
  O         6.6846899558        6.1099323947        6.9607695903
  C         6.6683549960        6.2573850108       14.6129931897
  O         6.4134458884        6.2456213345       16.4728713046
  O         6.7165925731        6.0990004857       13.3723368255
  C         6.6359542522        6.2043934230       20.6050732883
  O         6.5631265655        6.1240392071       22.1825724597
