     100
 i =        0, time =        0.000, E =      -409.0445087508
  C         2.3733930000        6.3945450000        5.3129100000
  S         3.7741520000        6.7938590000        4.1878490000
  O         3.2983100000        6.4702800000        2.8285100000
  C         3.5895350000        8.6170850000        4.3580030000
  H         2.6712690000        6.6544270000        6.3220680000
  H         1.5009810000        6.9650610000        5.0065510000
  H         2.1774610000        5.3293390000        5.2433700000
  H         2.5516770000        8.8847770000        4.1800700000
  H         3.8935790000        8.8912010000        5.3615390000
  H         4.2374470000        9.0917550000        3.6280710000
  C         0.9276240000        8.3477460000        1.8485030000
  S         1.1431230000        6.6153130000        2.4312350000
  O        -0.0693610000        6.3041920000        3.2135510000
  C         0.8713440000        5.8634390000        0.7735230000
  H         1.7846010000        8.6029370000        1.2360190000
  H         0.0069800000        8.4154400000        1.2755460000
  H         0.8845020000        8.9940740000        2.7193020000
  H        -0.0425700000        6.2684980000        0.3478970000
  H         1.7271070000        6.1040160000        0.1534750000
  H         0.7909490000        4.7884420000        0.8992970000
  C         3.5969830000        1.0040600000        5.8784470000
  S         1.9671670000        1.6599390000        5.3299380000
  O         1.5406840000        0.7883580000        4.2175580000
  C         1.0556740000        1.0573120000        6.8108880000
  H         3.9285440000        1.5973430000        6.7226940000
  H         3.4813570000       -0.0392810000        6.1586560000
  H         4.2957990000        1.1034200000        5.0540240000
  H         1.2851240000        0.0062600000        6.9629140000
  H         1.3720560000        1.6497220000        7.6615450000
  H        -0.0060880000        1.1951400000        6.6332210000
  C         4.2829370000        4.4491580000        7.6949670000
  S         2.9039240000        3.2332600000        7.7801420000
  O         3.1289040000        2.4614930000        9.0181610000
  C         1.6235180000        4.4863180000        8.2015660000
  H         4.1327410000        5.0630800000        6.8145060000
  H         4.2753340000        5.0551660000        8.5967120000
  H         5.2143440000        3.8982140000        7.6123260000
  H         1.9777390000        5.0860860000        9.0353960000
  H         1.4573430000        5.1016490000        7.3249700000
  H         0.7119070000        3.9612000000        8.4682450000
  C         7.9907880000        0.6651210000        1.0690860000
  S         7.5352260000        1.9010950000        2.3544540000
  O         6.3166770000        2.5666360000        1.8533310000
  C         6.9527320000        0.6475940000        3.5696180000
  H         8.8641850000        0.1267490000        1.4183730000
  H         7.1536130000       -0.0104010000        0.9165920000
  H         8.2224160000        1.1998040000        0.1534700000
  H         6.2557150000       -0.0244440000        3.0766680000
  H         7.8191770000        0.1078680000        3.9338090000
  H         6.4666950000        1.1701970000        4.3872720000
  C         7.8104890000        7.6146730000        8.4851190000
  S         7.7895420000        6.8891410000        6.7938170000
  O         9.0286140000        7.3586810000        6.1433060000
  C         8.1449050000        5.1745810000        7.3605550000
  H         6.9308200000        7.2616470000        9.0106880000
  H         8.7182290000        7.3003980000        8.9927490000
  H         7.7804430000        8.6953350000        8.3894200000
  H         9.0081380000        5.1927450000        8.0200760000
  H         7.2680820000        4.8063400000        7.8804060000
  H         8.3448580000        4.5642790000        6.4856530000
  C         3.8813270000        4.3570900000        1.8131140000
  S         3.1589750000        4.3889910000        3.5056060000
  O         2.1437080000        3.3176600000        3.5259230000
  C         4.6486090000        3.6773100000        4.3190490000
  H         4.6610280000        5.1085990000        1.7687450000
  H         4.2850050000        3.3669850000        1.6202810000
  H         3.0934060000        4.5933630000        1.1051270000
  H         4.9466080000        2.7789000000        3.7856400000
  H         5.4338790000        4.4237250000        4.2893530000
  H         4.3928180000        3.4442050000        5.3477050000
  C         4.1511040000        0.5043070000        0.7935760000
  S         2.7784190000        0.6438090000        2.0116130000
  O         3.2948860000        1.4994470000        3.0979270000
  C         1.7511860000        1.7471250000        0.9558310000
  H         3.7972990000       -0.0890160000       -0.0415640000
  H         4.4369880000        1.5007750000        0.4683530000
  H         4.9844200000        0.0068300000        1.2793650000
  H         2.3637980000        2.5751000000        0.6099540000
  H         1.3832680000        1.1623510000        0.1207610000
  H         0.9208270000        2.1093460000        1.5534950000
  C         8.3464940000        4.2222440000        3.4078730000
  S         9.0988750000        4.3585390000        1.7337510000
  O         8.9852930000        3.0140710000        1.1350550000
  C         7.7114070000        5.3373820000        1.0238300000
  H         8.3770560000        5.2028780000        3.8684060000
  H         7.3228400000        3.8722870000        3.3073300000
  H         8.9360600000        3.5186030000        3.9868310000
  H         6.7744820000        4.8344560000        1.2467770000
  H         7.7367200000        6.3246860000        1.4702120000
  H         7.8618530000        5.4078190000       -0.0486930000
  C         6.5995560000        8.3550300000        5.5276590000
  S         7.5495720000        7.1297580000        4.5359340000
  O         6.5491060000        6.4198050000        3.7149790000
  C         8.3030050000        8.3874880000        3.4234390000
  H         7.3061100000        8.9250180000        6.1197430000
  H         6.0469090000        9.0028460000        4.8528530000
  H         5.9209530000        7.8108410000        6.1766940000
  H         7.5179000000        9.0297540000        3.0341160000
  H         9.0193100000        8.9588960000        4.0022880000
  H         8.8060580000        7.8657850000        2.6155620000
     100
 i =       10, time =        5.000, E =      -409.8596819048
  C         2.4230485574        6.3729906181        5.3325439386
  S         3.7982401029        6.7955292450        4.1899933692
  O         3.2949324339        6.4935683312        2.7956355550
  C         3.6416883394        8.5095280100        4.3332780038
  H         2.7807822862        6.6058632030        6.3491705582
  H         1.4844560581        6.8846828377        5.1106939519
  H         2.1342592231        5.3391712303        5.3226227176
  H         2.6206687624        8.7529608915        4.1378412837
  H         4.0243904140        8.6620670682        5.2219838459
  H         4.2194379605        9.1322498270        3.6451989393
  C         0.9398410021        8.3428273292        1.8497173682
  S         1.1614524580        6.6082079169        2.4445603662
  O        -0.0577641211        6.3095887360        3.2064608500
  C         0.8843571543        5.9408443681        0.7760942809
  H         1.6471567336        8.5196976105        1.0554037164
  H         0.1289009065        8.0457288003        1.1543752338
  H         0.9341083735        8.9379568035        2.7184731134
  H         0.0726498014        6.2792917253        0.2966504374
  H         1.7715596735        6.4024418867        0.2731904674
  H         1.1541687080        4.9437872665        0.5954127786
  C         3.6177697806        1.0406966934        5.9456685264
  S         1.9541179710        1.6672126672        5.3344123377
  O         1.5364430488        0.7853915937        4.2161540330
  C         1.0085827804        1.0600487459        6.8089611819
  H         3.8217571054        1.7200974206        6.7315595252
  H         3.4769103799        0.0988331888        6.5319116040
  H         4.3242473455        1.1503232104        5.1587764576
  H         1.2640371712        0.0059576172        7.0071607063
  H         1.3148752258        1.6346607495        7.6857751512
  H        -0.0666704444        1.1925188971        6.5793405542
  C         4.2824779101        4.4836302847        7.7017618276
  S         2.9045960218        3.2490288446        7.7856637045
  O         3.2288841057        2.4957166352        8.9942060553
  C         1.6340912254        4.4632941598        8.1609262017
  H         4.2918496719        5.0879550698        6.7803970154
  H         4.2483216634        4.9950356063        8.6620730744
  H         5.1851423728        3.8806689236        7.6134140741
  H         2.1426375038        4.9765968654        8.8410651347
  H         1.5107738245        5.0947180981        7.2441082709
  H         0.7419288369        3.9114010789        8.4408849400
  C         7.9535727563        0.7039257395        1.0523421898
  S         7.5260185641        1.8822871734        2.3415956488
  O         6.2890334850        2.5599386164        1.8427716290
  C         6.8797508376        0.6997145107        3.5875299282
  H         8.8293854042        0.4708460824        1.4255063700
  H         7.1532319112        0.0027022277        0.8853626405
  H         8.2038687081        1.2022413618        0.0661705380
  H         6.1314204000        0.0318109775        3.1446668750
  H         7.5219208609        0.5387440423        4.5035272662
  H         6.4151592741        1.3902461435        4.3494182236
  C         7.8064617384        7.6241288807        8.4702060877
  S         7.7885631615        6.8707765925        6.8247148443
  O         9.0618108019        7.4110673074        6.1876492549
  C         8.1227143960        5.1837563516        7.3589680936
  H         6.8154765850        7.2989450016        8.9106521841
  H         8.6990417487        7.3893460078        8.9617696318
  H         7.8898239482        8.6958241711        8.2855804995
  H         8.9818640591        5.1720563044        7.9840230933
  H         7.2443928956        4.7808066337        7.8883241304
  H         8.3496714961        4.5536700787        6.4729588056
  C         3.9002095900        4.3548105454        1.8363125281
  S         3.1783338207        4.3680021636        3.5048671044
  O         2.1411845957        3.3155873544        3.5139254119
  C         4.6721202660        3.6638547555        4.3329230057
  H         4.6445869133        5.2000219297        1.6776342568
  H         4.3282117606        3.3202981106        1.7135501191
  H         3.0469969271        4.6369693845        1.2509891666
  H         5.0952198896        2.7912230518        3.8164000368
  H         5.4836219629        4.4572074700        4.3268634896
  H         4.3462235592        3.4264727601        5.3760585244
  C         4.1755400362        0.4956704795        0.8312425073
  S         2.7743428764        0.6431013369        2.0017581835
  O         3.3457720073        1.4822708377        3.0820891077
  C         1.7144363441        1.7110138386        0.9888482211
  H         3.7514880631       -0.1082758042       -0.0125410401
  H         4.5115411110        1.4169181525        0.3527961729
  H         4.8951838379       -0.0759670287        1.4155553200
  H         1.9868472184        2.7226477242        0.8866198776
  H         1.3902415328        1.1926522725        0.0668015038
  H         0.9736650663        2.0492102363        1.6370901478
  C         8.3247267145        4.2057937902        3.4396914200
  S         9.0617051939        4.3367331791        1.7625005867
  O         8.9588899272        2.9939943543        1.1148769531
  C         7.7015680281        5.3574901995        1.0514121172
  H         8.2269474030        5.0832010925        3.9348091697
  H         7.2702482257        3.8844954161        3.4258123903
  H         8.9606351578        3.5354285184        4.0337215229
  H         6.7994512805        4.7845827353        1.3134233780
  H         7.7757434488        6.3449590493        1.4520192222
  H         7.8467873293        5.4071525058        0.0649432664
  C         6.5785480428        8.3624980330        5.5269172908
  S         7.5381159374        7.1469184602        4.5288872924
  O         6.5406215449        6.4317206315        3.6711695129
  C         8.3289295161        8.3518641547        3.3728221769
  H         7.2188890746        8.9860189431        6.2255623087
  H         5.9446720210        8.9593179168        4.8825568352
  H         5.8476866381        7.8026630418        6.0891352203
  H         7.8193882534        8.7147128788        2.4161627643
  H         9.0559645883        8.9373757179        4.0062785323
  H         8.6966152235        7.7356836668        2.6692852940
     100
 i =       10, time =        5.000, E =      -409.8596819582
  C         2.4230485598        6.3729906610        5.3325439429
  S         3.7982400475        6.7955290721        4.1899932915
  O         3.2949323878        6.4935686436        2.7956356385
  C         3.6416883601        8.5095280499        4.3332779929
  H         2.7807818361        6.6058631251        6.3491707859
  H         1.4844559380        6.8846826984        5.1106937787
  H         2.1342593115        5.3391712377        5.3226228746
  H         2.6206685236        8.7529605877        4.1378412336
  H         4.0243900928        8.6620675621        5.2219838340
  H         4.2194380295        9.1322495626        3.6451987454
  C         0.9398410260        8.3428273736        1.8497174906
  S         1.1614523851        6.6082078682        2.4445601669
  O        -0.0577641290        6.3095888425        3.2064605806
  C         0.8843570682        5.9408444741        0.7760944513
  H         1.6471566009        8.5196970777        1.0554038422
  H         0.1289006447        8.0457284798        1.1543757919
  H         0.9341084587        8.9379573800        2.7184727490
  H         0.0726501638        6.2792921966        0.2966500827
  H         1.7715597697        6.4024418494        0.2731907179
  H         1.1541702623        4.9437875637        0.5954151742
  C         3.6177697467        1.0406967082        5.9456685459
  S         1.9541179951        1.6672126316        5.3344123310
  O         1.5364430834        0.7853916405        4.2161541162
  C         1.0085827766        1.0600487149        6.8089611276
  H         3.8217565707        1.7200976182        6.7315595426
  H         3.4769105437        0.0988332142        6.5319118245
  H         4.3242476701        1.1503232209        5.1587767369
  H         1.2640371243        0.0059576097        7.0071608664
  H         1.3148755564        1.6346609314        7.6857748904
  H        -0.0666704909        1.1925188871        6.5793407665
  C         4.2824779258        4.4836303365        7.7017618591
  S         2.9045960122        3.2490288318        7.7856637560
  O         3.2288841886        2.4957166402        8.9942059154
  C         1.6340912165        4.4632940906        8.1609262277
  H         4.2918496673        5.0879550484        6.7803970502
  H         4.2483219365        4.9950357257        8.6620730684
  H         5.1851422570        3.8806687752        7.6134140549
  H         2.1426366309        4.9765969684        8.8410654671
  H         1.5107739145        5.0947181631        7.2441083257
  H         0.7419285632        3.9114013294        8.4408847393
  C         7.9535728260        0.7039257267        1.0523423222
  S         7.5260186018        1.8822872253        2.3415955905
  O         6.2890334282        2.5599385267        1.8427716939
  C         6.8797508930        0.6997145347        3.5875296723
  H         8.8293855647        0.4708463737        1.4255061342
  H         7.1532320469        0.0027021099        0.8853626782
  H         8.2038686859        1.2022417690        0.0661708575
  H         6.1314201725        0.0318106404        3.1446672881
  H         7.5219214739        0.5387436359        4.5035262593
  H         6.4151602919        1.3902463836        4.3494181297
  C         7.8064617520        7.6241289126        8.4702061745
  S         7.7885631598        6.8707766317        6.8247148258
  O         9.0618106899        7.4110672793        6.1876493044
  C         8.1227144535        5.1837562971        7.3589680371
  H         6.8154766129        7.2989448145        8.9106521739
  H         8.6990416508        7.3893455968        8.9617695293
  H         7.8898240044        8.6958241790        8.2855805106
  H         8.9818639728        5.1720565457        7.9840232521
  H         7.2443928464        4.7808066722        7.8883239261
  H         8.3496718100        4.5536701183        6.4729587874
  C         3.9002095166        4.3548105304        1.8363124322
  S         3.1783338890        4.3680021854        3.5048671533
  O         2.1411846444        3.3155874242        3.5139254420
  C         4.6721203749        3.6638546283        4.3329230431
  H         4.6445867382        5.2000220919        1.6776347222
  H         4.3282117372        3.3202980611        1.7135500915
  H         3.0469971998        4.6369692998        1.2509886415
  H         5.0952199823        2.7912227388        3.8164003752
  H         5.4836218291        4.4572075183        4.3268633801
  H         4.3462232056        3.4264730268        5.3760585785
  C         4.1755400370        0.4956704996        0.8312424899
  S         2.7743428329        0.6431013339        2.0017581648
  O         3.3457720835        1.4822708625        3.0820891315
  C         1.7144362617        1.7110139115        0.9888483472
  H         3.7514881610       -0.1082758885       -0.0125410185
  H         4.5115409251        1.4169182587        0.3527961961
  H         4.8951838153       -0.0759669514        1.4155554344
  H         1.9868462963        2.7226480411        0.8866197875
  H         1.3902416297        1.1926521229        0.0668016219
  H         0.9736649063        2.0492100956        1.6370903637
  C         8.3247267817        4.2057938296        3.4396914565
  S         9.0617053403        4.3367332057        1.7625004573
  O         8.9588896560        2.9939941097        1.1148770790
  C         7.7015680574        5.3574902549        1.0514121438
  H         8.2269471871        5.0832008059        3.9348101293
  H         7.2702483963        3.8844954086        3.4258119074
  H         8.9606347073        3.5354281708        4.0337216679
  H         6.7994515066        4.7845824820        1.3134236041
  H         7.7757432081        6.3449592014        1.4520191148
  H         7.8467866044        5.4071528968        0.0649432051
  C         6.5785480337        8.3624981145        5.5269173204
  S         7.5381159621        7.1469184087        4.5288873772
  O         6.5406215327        6.4317206854        3.6711695107
  C         8.3289295351        8.3518640589        3.3728222199
  H         7.2188890324        8.9860189584        6.2255623452
  H         5.9446719741        8.9593177738        4.8825566801
  H         5.8476871324        7.8026628058        6.0891354909
  H         7.8193869756        8.7147126909        2.4161629852
  H         9.0559647347        8.9373753557        4.0062789695
  H         8.6966148988        7.7356834052        2.6692852809
     100
 i =        2, time =        1.000, E =      -409.1644556918
  C         2.3821659073        6.3871373917        5.3135136353
  S         3.7759414543        6.7936727194        4.1880304200
  O         3.2972589686        6.4699314047        2.8219303734
  C         3.5979018531        8.6077796634        4.3608565221
  H         2.7017766053        6.6411631540        6.3217502359
  H         1.5064410520        6.9505242955        5.0291459100
  H         2.1758422770        5.3208412675        5.2596478984
  H         2.5384011029        8.8581833234        4.1664295321
  H         3.8881284969        8.8876882520        5.3290445305
  H         4.2406265094        9.1229794788        3.6277521040
  C         0.9233228356        8.3511173710        1.8446236089
  S         1.1461931671        6.6133204797        2.4325141419
  O        -0.0696431758        6.3048943658        3.2090643919
  C         0.8680461435        5.8665110578        0.7761687445
  H         1.7808289906        8.6184603641        1.2263728844
  H         0.0474000918        8.3866489271        1.2742457423
  H         0.8935110092        8.9786234941        2.7388745030
  H        -0.0378213592        6.2656348031        0.3481421173
  H         1.7443478992        6.1208261738        0.1537306636
  H         0.8165209791        4.8231966299        0.8760724420
  C         3.6023876291        1.0080084222        5.8882689979
  S         1.9628706038        1.6614373980        5.3291778790
  O         1.5467140566        0.7883065308        4.2144373349
  C         1.0433855658        1.0568934981        6.8102819236
  H         3.9068649957        1.6016654884        6.7212626881
  H         3.4951451818       -0.0197183779        6.2055986479
  H         4.3045779792        1.0846446958        5.0646708783
  H         1.2834616539        0.0053500449        6.9639839056
  H         1.3484958642        1.6537437509        7.6632625446
  H        -0.0274643710        1.1969069244        6.6281046559
  C         4.2833420849        4.4541426281        7.6975715465
  S         2.9009526548        3.2343401211        7.7833362681
  O         3.1396448067        2.4690693589        9.0202979578
  C         1.6247023614        4.4821016418        8.1953574459
  H         4.1710239687        5.0754932861        6.8033883984
  H         4.2568301670        5.0414465696        8.5973579865
  H         5.1887805248        3.9058645334        7.6108046449
  H         1.9820471259        5.0931509450        9.0302588895
  H         1.4655455258        5.0948523791        7.3219394663
  H         0.6862209536        3.9581758275        8.4695452711
  C         7.9899613223        0.6676334744        1.0624725497
  S         7.5332929399        1.8981664056        2.3533101290
  O         6.3135913838        2.5652103793        1.8508659048
  C         6.9491788198        0.6476890857        3.5710631754
  H         8.8372415901        0.1425210921        1.4141399398
  H         7.1506951352       -0.0113791682        0.9111245089
  H         8.2356904582        1.1981618354        0.1310244072
  H         6.2456631377       -0.0006871465        3.0846115516
  H         7.7884211218        0.1434408069        3.9798339445
  H         6.4841901600        1.1777567266        4.3868906021
  C         7.8124122917        7.6157238289        8.4830491737
  S         7.7912142733        6.8861863743        6.7988402360
  O         9.0325080138        7.3673019371        6.1497263835
  C         8.1426807659        5.1744838835        7.3640565574
  H         6.9004983895        7.2550187640        8.9931712665
  H         8.7047860952        7.2899803927        8.9776989413
  H         7.8047856503        8.6978201052        8.3759819198
  H         9.0225661486        5.1796142695        8.0397641024
  H         7.2697974099        4.8012816981        7.8981691221
  H         8.3558705284        4.5539483280        6.4763451938
  C         3.8829496521        4.3591759509        1.8176082099
  S         3.1610763765        4.3852769681        3.5062099571
     100
 i =        8, time =        4.000, E =      -409.7487626940
  C         2.4142870022        6.3718439443        5.3261948637
  S         3.7910144613        6.7953356493        4.1871096783
  O         3.2963285351        6.4879620799        2.8013998360
  C         3.6302699976        8.5412347897        4.3469047099
  H         2.7587132453        6.6025923553        6.3447118085
  H         1.4809828668        6.9042885112        5.0934453869
  H         2.1466472060        5.3273164356        5.3065675378
  H         2.5954319055        8.7744555785        4.1454335963
  H         3.9611050029        8.7373604989        5.2012277757
  H         4.2271117778        9.1481719940        3.6398052833
  C         0.9336155885        8.3447343312        1.8476392459
  S         1.1557991728        6.6098314052        2.4428788361
  O        -0.0622481416        6.3093792085        3.2049832699
  C         0.8744735571        5.9183499154        0.7770276702
  H         1.6916882849        8.5596948680        1.1074659242
  H         0.1269458826        8.1359254814        1.1916019910
  H         0.9111750638        8.9343304899        2.7391662420
  H         0.0690410758        6.2626380801        0.3303992513
  H         1.7742525131        6.3154215090        0.2299926479
  H         1.0580125774        4.9272642479        0.6720277349
  C         3.6179338281        1.0304294161        5.9273466946
  S         1.9553364582        1.6655973187        5.3324262318
  O         1.5414369049        0.7871241313        4.2179813963
  C         1.0150850173        1.0573202074        6.8110267127
  H         3.8432235120        1.6854103681        6.7251447755
  H         3.4756533042        0.0549822518        6.4454476801
  H         4.3152166680        1.1164395201        5.1233501686
  H         1.2736017779        0.0003646026        6.9932463684
  H         1.3096169160        1.6397381065        7.6786810567
  H        -0.0521023808        1.1913501202        6.6137573029
  C         4.2829657829        4.4744979027        7.7035928087
  S         2.9029384014        3.2442181832        7.7852124558
  O         3.2056045578        2.4908448356        9.0052847586
  C         1.6323954687        4.4680235519        8.1709151453
  H         4.2594643633        5.0874501272        6.7722263237
  H         4.2507254330        4.9960110440        8.6436827414
  H         5.1816229165        3.8916275179        7.6219746096
  H         2.0747578661        4.9951912358        8.8844808477
  H         1.4926674159        5.0958257022        7.2740192594
  H         0.7093342401        3.9155465848        8.4502122412
  C         7.9659239658        0.6877879465        1.0581405461
  S         7.5265145672        1.8866521516        2.3439013269
  O         6.2975189688        2.5570926023        1.8463489409
  C         6.9042720944        0.6810134241        3.5851423132
  H         8.7967256260        0.4035876940        1.4046070910
  H         7.1573119803        0.0041826831        0.8911249041
  H         8.2207130842        1.2012153076        0.0792624644
  H         6.1564747340        0.0376059734        3.1278905848
  H         7.5859700094        0.4504705131        4.3725755061
  H         6.4534195331        1.3120736004        4.3601689952
  C         7.8096083417        7.6239377053        8.4778601542
  S         7.7895773843        6.8754799086        6.8169692780
  O         9.0535741154        7.3963146567        6.1772131821
  C         8.1287019847        5.1816292915        7.3622365054
  H         6.8145930080        7.2637142813        8.9293838195
  H         8.6944910411        7.3558375474        8.9562172159
  H         7.8687522463        8.6906191076        8.3124647873
  H         9.0062216776        5.1631631098        8.0024362862
  H         7.2590901860        4.7744657782        7.8953860750
  H         8.3571446748        4.5435201909        6.4734637788
  C         3.8963890653        4.3571075866        1.8325900597
  S         3.1751448513        4.3706225314        3.5056420530
  O         2.1447172319        3.3110460542        3.5200417014
  C         4.6656939238        3.6665516966        4.3317621479
  H         4.6544591014        5.1993267023        1.6882914220
  H         4.3167446296        3.3166655176        1.6962689412
  H         3.0448520391        4.6305087893        1.2118212448
  H         5.0640562686        2.7965090978        3.8281617304
  H         5.4878869839        4.4458281658        4.3296498764
  H         4.3770677222        3.4246466846        5.3356198487
  C         4.1712874244        0.5016875819        0.8256486363
  S         2.7755257062        0.6426102351        2.0025837356
  O         3.3321369391        1.4839502109        3.0871278084
  C         1.7214425330        1.7243455796        0.9776568052
  H         3.7490135145       -0.1157695527       -0.0255763132
  H         4.4781089289        1.4302263183        0.3687121593
  H         4.9082035136       -0.0609085613        1.4034591483
  H         2.0683101066        2.6848645431        0.7988707081
  H         1.3853057578        1.1599476385        0.0765833829
  H         0.9655085468        2.0974452063        1.6037579558
  C         8.3302890016        4.2139769224        3.4356122407
  S         9.0702411325        4.3421532662        1.7530606104
  O         8.9677097094        2.9986512238        1.1213020003
  C         7.7067245589        5.3567117004        1.0426708863
  H         8.2639737340        5.0904889635        3.9040326686
  H         7.2861602232        3.8942971805        3.4056555057
  H         8.9541729361        3.5593982739        4.0290437514
  H         6.7874591148        4.7809361224        1.3059786763
  H         7.7802025854        6.3569623759        1.4458861606
  H         7.8458963871        5.4082704074        0.0251450632
  C         6.5825534749        8.3634400111        5.5229178856
  S         7.5422963175        7.1416564392        4.5330221873
  O         6.5461530199        6.4259504385        3.6807119501
  C         8.3231539980        8.3611608952        3.3852033722
  H         7.2407108644        8.9713231023        6.2115105509
  H         5.9842257834        8.9473931156        4.8908242924
  H         5.8751130784        7.7972894591        6.1041805920
  H         7.7510939084        8.7894507332        2.5376492991
  H         9.0529385413        8.9597406924        4.0159622785
  H         8.7348368949        7.7686559613        2.6481326631
     100
 i =        7, time =        3.500, E =      -409.6835945030
  C         2.4096799403        6.3716913009        5.3222357394
  S         3.7875515600        6.7962843119        4.1868720045
  O         3.2952876478        6.4853916760        2.8045269647
  C         3.6253062178        8.5550279093        4.3516416617
  H         2.7485947844        6.6065056333        6.3408936678
  H         1.4841126415        6.9101515302        5.0815683025
  H         2.1519573535        5.3258785904        5.2993760996
  H         2.5831499833        8.7854407211        4.1465047584
  H         3.9364933176        8.7737390814        5.2028864088
  H         4.2289979275        9.1503821557        3.6366984438
  C         0.9287630068        8.3463010750        1.8447907304
  S         1.1543790819        6.6115052447        2.4411429566
  O        -0.0640283139        6.3084755998        3.2041741889
  C         0.8709526791        5.9062544773        0.7763662906
  H         1.7172794856        8.5794598161        1.1314318398
  H         0.1177116945        8.1837380489        1.2064493325
  H         0.9083439761        8.9375301579        2.7497377275
  H         0.0535128301        6.2554566783        0.3423668015
  H         1.7767452120        6.2755463708        0.2107942435
  H         1.0093217440        4.9129679832        0.7092536180
  C         3.6162645185        1.0252192144        5.9192462133
  S         1.9565250189        1.6655192861        5.3314670288
  O         1.5432731884        0.7881240476        4.2158497532
  C         1.0184169828        1.0563872009        6.8119409122
  H         3.8502749417        1.6675855971        6.7203069153
  H         3.4773667037        0.0362734539        6.3996678936
  H         4.3103546904        1.1044633144        5.1079506063
  H         1.2803964572       -0.0034853294        6.9849641934
  H         1.3074298899        1.6431144274        7.6765511662
  H        -0.0424283725        1.1890735181        6.6187994977
  C         4.2815943128        4.4710926684        7.7042197546
  S         2.9015933618        3.2419089134        7.7846091909
  O         3.1931963589        2.4861595915        9.0083787790
  C         1.6326015427        4.4707728136        8.1761264245
  H         4.2419061848        5.0862937991        6.7691285770
  H         4.2473242787        5.0004976847        8.6372795258
  H         5.1811700708        3.8941085910        7.6233733385
  H         2.0509248563        5.0084950645        8.9134440068
  H         1.4871593335        5.0923778255        7.2834515043
  H         0.6941782619        3.9222724484        8.4553556924
  C         7.9711611260        0.6824950759        1.0603157544
  S         7.5269470264        1.8893751006        2.3455079908
  O         6.3013268350        2.5566526388        1.8482603085
  C         6.9154558691        0.6746879594        3.5830286901
  H         8.7973713565        0.3588617413        1.4008275036
  H         7.1570269346        0.0027580044        0.8931256680
  H         8.2279926052        1.2006093642        0.0833002224
  H         6.1698938296        0.0362261868        3.1178624306
  H         7.6189322135        0.4049116715        4.3024391698
  H         6.4665415241        1.2792200603        4.3638870123
  C         7.8108644299        7.6246324617        8.4808017472
  S         7.7910099326        6.8771986349        6.8132417826
  O         9.0486216018        7.3897538836        6.1711517906
  C         8.1313023463        5.1810950930        7.3623854453
  H         6.8209863241        7.2582383651        8.9383518368
  H         8.6920959753        7.3373217362        8.9529523770
  H         7.8568048035        8.6870766470        8.3248259699
  H         9.0153096776        5.1594184289        8.0087137022
  H         7.2629772507        4.7778421916        7.8948305313
  H         8.3636676678        4.5463436388        6.4767298348
  C         3.8947359485        4.3560012609        1.8307222388
  S         3.1730443588        4.3733564816        3.5056414597
  O         2.1457672760        3.3098219236        3.5206602677
  C         4.6629528221        3.6681176135        4.3314699884
  H         4.6555382512        5.1930908883        1.6989228481
  H         4.3080038259        3.3233978821        1.6904523512
  H         3.0471287014        4.6228842601        1.1974207808
  H         5.0491618915        2.7986566923        3.8329202775
  H         5.4839429742        4.4424477603        4.3319353841
  H         4.3883231421        3.4278207493        5.3149901981
  C         4.1694006636        0.5061933075        0.8223449148
  S         2.7763486885        0.6429961936        2.0031277018
  O         3.3258362573        1.4840979991        3.0896416235
  C         1.7254077268        1.7300349841        0.9735363637
  H         3.7457290819       -0.1179262834       -0.0341363743
  H         4.4617061395        1.4319853318        0.3824170794
  H         4.9141708402       -0.0520491781        1.3907602609
  H         2.1143959195        2.6621464911        0.7594557331
  H         1.3855891743        1.1488487064        0.0791514899
  H         0.9600862149        2.1116671842        1.5896387750
  C         8.3325924766        4.2180907919        3.4326501096
  S         9.0743136473        4.3450831485        1.7484805429
  O         8.9711163228        3.0002962561        1.1241603209
  C         7.7085558191        5.3553097697        1.0405348971
  H         8.2820908574        5.1073881833        3.8950878253
  H         7.2950626964        3.8957058918        3.3883430449
  H         8.9546170851        3.5689225021        4.0202279426
  H         6.7799015041        4.7812098929        1.3024837908
  H         7.7773856731        6.3577247621        1.4428443736
  H         7.8491530207        5.4146030524        0.0107928233
  C         6.5834682787        8.3633731700        5.5217130647
  S         7.5437754368        7.1393497884        4.5347082553
  O         6.5480080313        6.4231577121        3.6849398560
  C         8.3210548020        8.3666091915        3.3906370063
  H         7.2558131439        8.9678330056        6.2060247539
  H         5.9996197632        8.9453472043        4.8932685175
  H         5.8875018047        7.8022566704        6.1131811973
  H         7.7163690453        8.8224614586        2.6062090071
  H         9.0534279067        8.9617096449        4.0143349752
  H         8.7508655968        7.7848855797        2.6454587863
     100
 i =        1, time =        0.500, E =      -409.0748728408
  C         2.3772192629        6.3910706934        5.3133026481
  S         3.7749373111        6.7941405420        4.1871934482
  O         3.2979995727        6.4690874712        2.8259054561
  C         3.5938750616        8.6128968985        4.3596262176
  H         2.6870982641        6.6466779932        6.3235170770
  H         1.5079535471        6.9574602346        5.0198697740
  H         2.1737545469        5.3217996223        5.2502933306
  H         2.5427752096        8.8718076417        4.1715738695
  H         3.8894090294        8.8951877792        5.3495326739
  H         4.2365082320        9.1089018797        3.6238998993
  C         0.9255456708        8.3500864292        1.8467864558
  S         1.1447751361        6.6142513384        2.4321169646
  O        -0.0690966750        6.3044013670        3.2111939960
  C         0.8692615851        5.8639826517        0.7750847171
  H         1.7844390891        8.6113714342        1.2351360174
  H         0.0246488125        8.4098852552        1.2782768976
  H         0.8882821600        8.9878414960        2.7290749168
  H        -0.0432683579        6.2701395800        0.3488535860
  H         1.7378271465        6.1094852254        0.1538270794
  H         0.7971586050        4.8019456506        0.8945907508
  C         3.5990567944        1.0055890726        5.8836232512
  S         1.9651052401        1.6606386923        5.3293270440
  O         1.5438647466        0.7884405577        4.2157061757
  C         1.0495532091        1.0572632052        6.8104334834
  H         3.9182798310        1.5987453167        6.7205617649
  H         3.4913442613       -0.0274648675        6.1764034366
  H         4.3027831788        1.0913129574        5.0623487982
  H         1.2842546203        0.0064956040        6.9641868322
  H         1.3568968356        1.6497884617        7.6642018014
  H        -0.0160574113        1.1954825764        6.6298630258
  C         4.2825585636        4.4519671423        7.6964157612
  S         2.9022809484        3.2340388828        7.7817151091
  O         3.1333130526        2.4648467967        9.0195150233
  C         1.6234458672        4.4841271966        8.1985541203
  H         4.1492229241        5.0703059390        6.8080616935
  H         4.2640499325        5.0484996985        8.5940026093
  H         5.1998697316        3.9041064995        7.6084927991
  H         1.9777226035        5.0936950109        9.0371842408
  H         1.4594904741        5.0973212129        7.3233384184
  H         0.6974023031        3.9609002408        8.4699143610
  C         7.9916300594        0.6658455470        1.0653172820
  S         7.5342598915        1.9000212100        2.3535809396
  O         6.3149733402        2.5663060303        1.8524810804
  C         6.9512236702        0.6469438937        3.5697805680
  H         8.8501647676        0.1241400810        1.4173883839
  H         7.1511188109       -0.0147320949        0.9133385521
  H         8.2293737714        1.2023435382        0.1428244985
  H         6.2561815297       -0.0117201392        3.0774597322
  H         7.8049307526        0.1172701932        3.9453648884
  H         6.4759619632        1.1726374036        4.3872404989
  C         7.8116553862        7.6153641860        8.4840175694
  S         7.7908655842        6.8869585390        6.7960039316
  O         9.0301822916        7.3632672833        6.1465787534
  C         8.1442942015        5.1744749591        7.3620648340
  H         6.9155554519        7.2575955574        9.0006500092
  H         8.7087127769        7.2963439243        8.9858305292
  H         7.7921508791        8.6997697975        8.3851203138
  H         9.0158100889        5.1865272708        8.0306627258
  H         7.2700220687        4.8054666689        7.8905034962
  H         8.3483031517        4.5569554875        6.4809534837
  C         3.8809109495        4.3586291000        1.8156234615
  S         3.1598296842        4.3872856149        3.5062634722
  O         2.1442846803        3.3171331912        3.5258761156
  C         4.6499617509        3.6756415983        4.3212881878
  H         4.6553351989        5.1154952429        1.7572207403
  H         4.2846264157        3.3616984193        1.6322746905
  H         3.0834494459        4.5998340399        1.1192479256
  H         4.9620603130        2.7838791533        3.7985003061
  H         5.4415042032        4.4244121509        4.2900618958
  H         4.4013704348        3.4435490277        5.3285025251
  C         4.1534110459        0.5088713232        0.7981835899
  S         2.7779889382        0.6427810559        2.0105619256
  O         3.2961159848        1.4960604751        3.0989962925
  C         1.7495097663        1.7480878540        0.9544329850
  H         3.7888197298       -0.0942369939       -0.0432435584
  H         4.4299552031        1.4857805482        0.4617269690
  H         4.9761814394       -0.0075670297        1.2978577681
  H         2.3545628570        2.5756426679        0.6046324886
  H         1.3852767288        1.1600520419        0.1127910923
  H         0.9211390268        2.1247719311        1.5467483294
  C         8.3447640391        4.2241074251        3.4117388201
  S         9.0959491766        4.3577963168        1.7330059703
  O         8.9847937418        3.0115993150        1.1348707787
  C         7.7094149229        5.3401851383        1.0248652494
  H         8.3658704969        5.1956391742        3.8618179901
  H         7.3221420365        3.8818554556        3.3148177668
  H         8.9362690367        3.5313489934        3.9821792903
  H         6.7824671349        4.8262723973        1.2561065489
  H         7.7484880978        6.3335630096        1.4623815620
  H         7.8574334912        5.4104635432       -0.0493264210
  C         6.5972060008        8.3556554316        5.5261138458
  S         7.5496038167        7.1301345027        4.5365197655
  O         6.5483724491        6.4196198000        3.7101986042
  C         8.3024811798        8.3888929404        3.4204386507
  H         7.2997928055        8.9272940796        6.1313033125
  H         6.0492488097        9.0029926841        4.8561245078
  H         5.9286953402        7.8141871579        6.1606773925
  H         7.5248693960        9.0273372030        3.0106863704
  H         9.0208228916        8.9598048842        4.0008383735
  H         8.8029245476        7.8591424547        2.6172867576
     100
 i =        2, time =        1.000, E =      -409.1644556308
  C         2.3821659136        6.3871373857        5.3135136297
  S         3.7759414740        6.7936727620        4.1880304648
  O         3.2972589516        6.4699313132        2.8219303114
  C         3.5979018346        8.6077796504        4.3608565424
  H         2.7017767108        6.6411631965        6.3217501547
  H         1.5064411732        6.9505243361        5.0291459679
  H         2.1758422427        5.3208412255        5.2596478748
  H         2.5384011597        8.8581834308        4.1664295095
  H         3.8881284021        8.8876881184        5.3290444462
  H         4.2406265090        9.1229796391        3.6277520678
  C         0.9233227746        8.3511173372        1.8446235958
  S         1.1461931775        6.6133205066        2.4325141857
  O        -0.0696431868        6.3048943061        3.2090644633
  C         0.8680462358        5.8665110116        0.7761686646
  H         1.7808293885        8.6184608983        1.2263723701
  H         0.0474004744        8.3866490946        1.2742456357
  H         0.8935111753        8.9786231727        2.7388748108
  H        -0.0378214171        6.2656345998        0.3481421410
  H         1.7443478035        6.1208262428        0.1537306755
  H         0.8165210096        4.8231982279        0.8760717597
  C         3.6023875953        1.0080084292        5.8882689871
  S         1.9628706195        1.6614373926        5.3291778660
  O         1.5467140439        0.7883065347        4.2144373332
  C         1.0433855570        1.0568935015        6.8102819496
  H         3.9068652229        1.6016655568        6.7212627638
  H         3.4951451643       -0.0197184327        6.2055986739
  H         4.3045780084        1.0846447969        5.0646707222
  H         1.2834616886        0.0053500483        6.9639838493
  H         1.3484957762        1.6537436697        7.6632625033
  H        -0.0274643775        1.1969069324        6.6281046741
  C         4.2833420739        4.4541426254        7.6975715392
  S         2.9009526611        3.2343401140        7.7833362645
  O         3.1396447720        2.4690693502        9.0202979822
  C         1.6247023673        4.4821016872        8.1953574505
  H         4.1710239740        5.0754932535        6.8033883945
  H         4.2568301313        5.0414466078        8.5973579303
  H         5.1887804940        3.9058645148        7.6108046445
  H         1.9820471236        5.0931508186        9.0302586175
  H         1.4655454964        5.0948523790        7.3219395423
  H         0.6862209978        3.9581757785        8.4695452208
  C         7.9899613317        0.6676334668        1.0624725395
  S         7.5332929040        1.8981663717        2.3533101734
  O         6.3135913819        2.5652104324        1.8508658474
  C         6.9491787602        0.6476891940        3.5710631975
  H         8.8372414472        0.1425211850        1.4141399496
  H         7.1506951149       -0.0113791265        0.9111245245
  H         8.2356904864        1.1981616405        0.1310242550
  H         6.2456632882       -0.0006869107        3.0846113644
  H         7.7884212172        0.1434407189        3.9798334086
  H         6.4841897365        1.1777569769        4.3868909094
  C         7.8124122883        7.6157238031        8.4830491600
  S         7.7912142725        6.8861863659        6.7988402609
  O         9.0325080593        7.3673019461        6.1497263572
  C         8.1426807531        5.1744839004        7.3640565794
  H         6.9004983731        7.2550188213        8.9931713002
  H         8.7047860533        7.2899804805        8.9776988944
  H         7.8047856465        8.6978201237        8.3759819109
  H         9.0225661162        5.1796141902        8.0397639937
  H         7.2697974744        4.8012817283        7.8981691797
  H         8.3558704611        4.5539483065        6.4763451575
  C         3.8829496821        4.3591759629        1.8176082284
  S         3.1610763461        4.3852769645        3.5062099301
  O         2.1455387904        3.3163715941        3.5254884042
  C         4.6525369445        3.6733958940        4.3239373629
  H         4.6553725111        5.1297715773        1.7453647920
  H         4.2861920325        3.3597609971        1.6470852628
  H         3.0717918191        4.6091199659        1.1312909328
  H         4.9816014922        2.7895496151        3.8121018172
  H         5.4476090768        4.4283857967        4.2919098074
  H         4.4053891622        3.4356716353        5.3069405730
  C         4.1564050740        0.5127540588        0.8024277090
  S         2.7776653135        0.6412612519        2.0092858185
  O         3.2989086636        1.4936172484        3.0993866505
  C         1.7471007171        1.7486492494        0.9542781259
  H         3.7770051065       -0.1007944196       -0.0461588343
  H         4.4234062131        1.4683080267        0.4586779396
  H         4.9684898439       -0.0183674564        1.3149683608
  H         2.3265011371        2.5803195942        0.6095279307
  H         1.3841636819        1.1578532136        0.1089771452
  H         0.9299330999        2.1312457272        1.5444993819
  C         8.3418177690        4.2259954939        3.4162978165
  S         9.0937244176        4.3570002659        1.7338253112
  O         8.9834168418        3.0099224977        1.1337300419
  C         7.7085844855        5.3444694467        1.0262892230
  H         8.3568017511        5.1847523963        3.8630904048
  H         7.3203293763        3.8888203728        3.3245272548
  H         8.9408935506        3.5456912330        3.9834230666
  H         6.7871500032        4.8172664018        1.2641199486
  H         7.7523777258        6.3424358721        1.4538762169
  H         7.8533469567        5.4111500674       -0.0538521449
  C         6.5929980258        8.3557077976        5.5247338219
  S         7.5494681233        7.1307274637        4.5366483712
  O         6.5475017364        6.4195231282        3.7050611218
  C         8.3044830235        8.3876276159        3.4164583543
  H         7.2926639346        8.9333971317        6.1468748240
  H         6.0482237904        8.9936689954        4.8601090771
  H         5.9353720491        7.8141112247        6.1524913301
  H         7.5447555075        9.0118348126        2.9672050673
  H         9.0266487305        8.9613709392        4.0050371265
  H         8.7972987650        7.8547230129        2.6242963475
     100
 i =        6, time =        3.000, E =      -409.6082044292
  C         2.4046588426        6.3724700310        5.3206588299
  S         3.7840733328        6.7957924245        4.1873330016
  O         3.2952273982        6.4833418537        2.8080831054
  C         3.6192716844        8.5675935472        4.3545426259
  H         2.7370861389        6.6113964677        6.3352078253
  H         1.4863498110        6.9186678799        5.0670738032
  H         2.1566915657        5.3271449408        5.2897370537
  H         2.5747585892        8.7974167646        4.1491796474
  H         3.9199057512        8.8024459026        5.2196128583
  H         4.2273371200        9.1514809678        3.6362138219
  C         0.9257992184        8.3481778253        1.8431645407
  S         1.1522433558        6.6122708986        2.4391466946
  O        -0.0661446685        6.3075042825        3.2051605131
  C         0.8693687664        5.8946700907        0.7755945900
  H         1.7378295869        8.5957749894        1.1537415022
  H         0.1094388037        8.2262040731        1.2226317093
  H         0.9084615168        8.9389993980        2.7523974661
  H         0.0335833547        6.2493465927        0.3477691752
  H         1.7774554980        6.2374169274        0.1935224191
  H         0.9630530164        4.8967495034        0.7474562038
  C         3.6147270526        1.0203121265        5.9112437805
  S         1.9567641720        1.6653588596        5.3297937783
  O         1.5451504893        0.7883363420        4.2150600214
  C         1.0220513732        1.0542034085        6.8124475970
  H         3.8602778984        1.6509316114        6.7189959624
  H         3.4839184955        0.0234824621        6.3554333470
  H         4.3099338022        1.0949778048        5.0920832959
  H         1.2818967717       -0.0030216497        6.9762323774
  H         1.3089411115        1.6466402505        7.6785761086
  H        -0.0401485908        1.1919159457        6.6188821452
  C         4.2824032223        4.4676439651        7.7030591854
  S         2.9002446184        3.2392419656        7.7843127119
  O         3.1806701759        2.4825211469        9.0119264648
  C         1.6310244271        4.4719490724        8.1800444052
  H         4.2238360029        5.0877368069        6.7727940816
  H         4.2415331419        5.0086601291        8.6318848211
  H         5.1819210650        3.8948857646        7.6216138082
  H         2.0314476294        5.0292725872        8.9427079089
  H         1.4796872736        5.0930679208        7.2954972422
  H         0.6851846860        3.9258039118        8.4577510368
  C         7.9763503350        0.6787680558        1.0610150207
  S         7.5279522727        1.8919781366        2.3473678715
  O         6.3053387796        2.5580898875        1.8496877540
  C         6.9260169260        0.6683546365        3.5812579824
  H         8.7979850015        0.3145588974        1.3989864138
  H         7.1547935489       -0.0001677084        0.8936858080
  H         8.2329139888        1.1970553769        0.0896397221
  H         6.1833168525        0.0290442349        3.1103975102
  H         7.6546816221        0.3521623343        4.2263255679
  H         6.4792414432        1.2500362762        4.3676364661
  C         7.8122083364        7.6239185085        8.4825569678
  S         7.7919736256        6.8794957966        6.8092867933
  O         9.0438295346        7.3829344039        6.1652562473
  C         8.1343254391        5.1789542275        7.3633332057
  H         6.8307959560        7.2563955529        8.9482894457
  H         8.6898709034        7.3227530349        8.9529301419
  H         7.8434099096        8.6839889318        8.3333785358
  H         9.0250280566        5.1589203456        8.0162472468
  H         7.2661484280        4.7840141280        7.8987048250
  H         8.3651214738        4.5477767410        6.4790370431
  C         3.8922341616        4.3566494669        1.8277857086
  S         3.1706411185        4.3763508368        3.5054397207
  O         2.1463088847        3.3102614487        3.5222275686
  C         4.6610991370        3.6688608875        4.3309696352
  H         4.6536734990        5.1789909824        1.7084084067
  H         4.3001920475        3.3294996859        1.6854195976
  H         3.0503839830        4.6197050925        1.1851055498
  H         5.0356371076        2.8010095426        3.8345905087
  H         5.4784384954        4.4391990788        4.3303004047
  H         4.3974023740        3.4283604779        5.3007768744
  C         4.1674867548        0.5101483993        0.8180268693
  S         2.7767457991        0.6427736312        2.0050079550
  O         3.3202108410        1.4860381705        3.0927370120
  C         1.7310793726        1.7354368542        0.9686340846
  H         3.7466713114       -0.1197322698       -0.0385738203
  H         4.4441175235        1.4365944074        0.3952656231
  H         4.9187659740       -0.0457631488        1.3791220871
  H         2.1589620594        2.6393297293        0.7204138111
  H         1.3840509141        1.1454606873        0.0815315037
  H         0.9534662780        2.1200137579        1.5767261461
  C         8.3352985101        4.2211124847        3.4301835217
  S         9.0786121645        4.3479615570        1.7443321652
  O         8.9734281862        3.0033298777        1.1267822073
  C         7.7094503752        5.3535986321        1.0375937433
  H         8.2982286976        5.1200267489        3.8898637692
  H         7.3008253256        3.8936044091        3.3717947672
  H         8.9589687860        3.5760505377        4.0125933155
  H         6.7754068543        4.7867438720        1.2985181972
  H         7.7722255936        6.3581528135        1.4394117105
  H         7.8507477917        5.4158167579       -0.0082935076
  C         6.5839124176        8.3627812793        5.5215752670
  S         7.5456776449        7.1365760253        4.5353352110
  O         6.5484437255        6.4212089749        3.6891082632
  C         8.3165645148        8.3721662918        3.3965022333
  H         7.2683253115        8.9626753512        6.2006492076
  H         6.0153925835        8.9473761052        4.8912023303
  H         5.9052738514        7.8033286850        6.1227988832
  H         7.6786960781        8.8636169271        2.6793009157
  H         9.0489077440        8.9637989938        4.0135888876
  H         8.7639259786        7.8032401666        2.6451385516
     100
 i =        8, time =        4.000, E =      -409.7487623397
  C         2.4142869743        6.3718440320        5.3261948877
  S         3.7910143936        6.7953354041        4.1871095365
  O         3.2963285881        6.4879625624        2.8014000365
  C         3.6302700707        8.5412348390        4.3469046771
  H         2.7587126065        6.6025922420        6.3447121866
  H         1.4809824507        6.9042882195        5.0934451557
  H         2.1466473351        5.3273165122        5.3065677984
  H         2.5954314169        8.7744552221        4.1454335763
  H         3.9611050226        8.7373611082        5.2012275721
  H         4.2271118994        9.1481714949        3.6398050513
  C         0.9336156349        8.3447344560        1.8476394266
  S         1.1557990853        6.6098312564        2.4428785605
  O        -0.0622481015        6.3093795335        3.2049828828
  C         0.8744732674        5.9183499772        0.7770280479
  H         1.6916874452        8.5596933525        1.1074667447
  H         0.1269449217        8.1359248574        1.1916029890
  H         0.9111746460        8.9343317727        2.7391652200
  H         0.0690414435        6.2626389264        0.3303989217
  H         1.7742526770        6.3154213868        0.2299928594
  H         1.0580142770        4.9272624445        0.6720306948
  C         3.6179338753        1.0304293976        5.9273467401
  S         1.9553364243        1.6655973112        5.3324262724
  O         1.5414369900        0.7871241587        4.2179814636
  C         1.0150850389        1.0573201686        6.8110266134
  H         3.8432227007        1.6854103971        6.7251447093
  H         3.4756533550        0.0549823576        6.4454478068
  H         4.3152169858        1.1164393526        5.1233505519
  H         1.2736016088        0.0003645552        6.9932466185
  H         1.3096173340        1.6397383857        7.6786809302
  H        -0.0521023792        1.1913500883        6.6137573543
  C         4.2829658313        4.4744979606        7.7035928336
  S         2.9029383802        3.2442181936        7.7852125308
  O         3.2056047135        2.4908448682        9.0052845684
  C         1.6323954701        4.4680234084        8.1709151514
  H         4.2594643839        5.0874502260        6.7722264091
  H         4.2507257287        4.9960109922        8.6436828441
  H         5.1816228902        3.8916274867        7.6219745716
  H         2.0747569638        4.9951915429        8.8844815649
  H         1.4926675613        5.0958256785        7.2740191252
  H         0.7093339471        3.9155468761        8.4502121425
  C         7.9659240092        0.6877879336        1.0581406692
  S         7.5265147074        1.8866522889        2.3439011609
  O         6.2975188926        2.5570924061        1.8463491383
  C         6.9042723816        0.6810130264        3.5851419755
  H         8.7967261086        0.4035878320        1.4046067757
  H         7.1573121176        0.0041824734        0.8911248614
  H         8.2207131157        1.2012160628        0.0792630613
  H         6.1564743765        0.0376049787        3.1278914892
  H         7.5859704467        0.4504703996        4.3725759432
  H         6.4534209879        1.3120733090        4.3601684414
  C         7.8096083840        7.6239377762        8.4778602489
  S         7.7895773837        6.8754799469        6.8169692123
  O         9.0535739399        7.3963146522        6.1772132568
  C         8.1287020563        5.1816292111        7.3622364218
  H         6.8145930494        7.2637139742        8.9293837265
  H         8.6944910146        7.3558371759        8.9562172883
  H         7.8687522892        8.6906190742        8.3124647736
  H         9.0062215711        5.1631635172        8.0024367263
  H         7.2590900976        4.7744657127        7.8953857597
  H         8.3571450914        4.5435203067        6.4734638305
  C         3.8963889146        4.3571075561        1.8325899295
  S         3.1751449389        4.3706225574        3.5056421427
  O         2.1447172778        3.3110461830        3.5200416958
  C         4.6656940883        3.6665515410        4.3317621603
  H         4.6544587909        5.1993270690        1.6882924208
  H         4.3167446531        3.3166654573        1.6962686304
  H         3.0448525579        4.6305087481        1.2118203459
  H         5.0640565109        2.7965085135        3.8281621537
  H         5.4878866700        4.4458282163        4.3296497152
  H         4.3770671089        3.4246471766        5.3356197025
  C         4.1712874220        0.5016876164        0.8256486073
  S         2.7755257034        0.6426102340        2.0025837040
  O         3.3321369641        1.4839502558        3.0871278304
  C         1.7214424062        1.7243457076        0.9776570166
  H         3.7490135994       -0.1157696875       -0.0255762154
  H         4.4781085260        1.4302265464        0.3687122221
  H         4.9082035316       -0.0609084898        1.4034593595
  H         2.0683087382        2.6848645126        0.7988706131
  H         1.3853058349        1.1599469438        0.0765837240
  H         0.9655082172        2.0974456137        1.6037581544
  C         8.3302890525        4.2139769428        3.4356122919
  S         9.0702414141        4.3421534461        1.7530603661
  O         8.9677093088        2.9986507054        1.1213021872
  C         7.7067246031        5.3567117456        1.0426708874
  H         8.2639732632        5.0904882612        3.9040338615
  H         7.2861605121        3.8942973639        3.4056550748
  H         8.9541723577        3.5593977766        4.0290440750
  H         6.7874591846        4.7809360225        1.3059786695
  H         7.7802023220        6.3569625479        1.4458863025
  H         7.8458950392        5.4082710756        0.0251453148
  C         6.5825534357        8.3634401484        5.5229179434
  S         7.5422963082        7.1416563530        4.5330223629
  O         6.5461530510        6.4259505136        3.6807119346
  C         8.3231537050        8.3611610280        3.3852034743
  H         7.2407107723        8.9713230552        6.2115105340
  H         5.9842256072        8.9473927650        4.8908244016
  H         5.8751136891        7.7972892404        6.1041809100
  H         7.7510923716        8.7894513206        2.5376476893
  H         9.0529390904        8.9597401844        4.0159630020
  H         8.7348361136        7.7686554879        2.6481328047
     100
 i =        6, time =        3.000, E =      -409.6082045262
  C         2.4046588443        6.3724700354        5.3206588264
  S         3.7840733540        6.7957924489        4.1873330325
  O         3.2952273958        6.4833418157        2.8080830790
  C         3.6192716732        8.5675935237        4.3545426286
  H         2.7370861890        6.6113965079        6.3352077732
  H         1.4863498307        6.9186678479        5.0670738204
  H         2.1566915419        5.3271449331        5.2897370777
  H         2.5747587220        8.7974168472        4.1491796363
  H         3.9199058331        8.8024457972        5.2196128521
  H         4.2273370839        9.1514810602        3.6362138049
  C         0.9257991918        8.3481777824        1.8431645261
  S         1.1522433721        6.6122709165        2.4391467353
  O        -0.0661446585        6.3075042535        3.2051605664
  C         0.8693688102        5.8946700832        0.7755945451
  H         1.7378297174        8.5957752580        1.1537413084
  H         0.1094389776        8.2262041711        1.2226315870
  H         0.9084615654        8.9389992997        2.7523976396
  H         0.0335833053        6.2493463858        0.3477691699
  H         1.7774554076        6.2374169980        0.1935225154
  H         0.9630528258        4.8967502041        0.7474558233
  C         3.6147270543        1.0203121365        5.9112437656
  S         1.9567641707        1.6653588612        5.3297937824
  O         1.5451504894        0.7883363419        4.2150600067
  C         1.0220513630        1.0542034101        6.8124476138
  H         3.8602781389        1.6509315854        6.7189960569
  H         3.4839183784        0.0234824800        6.3554332726
  H         4.3099337071        1.0949778499        5.0920832276
  H         1.2818967889       -0.0030216720        6.9762323257
  H         1.3089410224        1.6466402088        7.6785761695
  H        -0.0401485654        1.1919159429        6.6188820915
  C         4.2824032099        4.4676439486        7.7030591842
  S         2.9002446232        3.2392419702        7.7843127062
  O         3.1806701564        2.4825211350        9.0119264900
  C         1.6310244259        4.4719490901        8.1800444067
  H         4.2238359927        5.0877367978        6.7727940483
  H         4.2415330994        5.0086601298        8.6318847989
  H         5.1819210791        3.8948857888        7.6216138256
  H         2.0314477058        5.0292724301        8.9427078012
  H         1.4796872323        5.0930679373        7.2954972272
  H         0.6851847295        3.9258038775        8.4577510440
  C         7.9763503393        0.6787680563        1.0610150047
  S         7.5279522564        1.8919781160        2.3473678951
  O         6.3053387780        2.5580899186        1.8496877282
  C         6.9260168991        0.6683546762        3.5812580357
  H         8.7979848907        0.3145589225        1.3989864138
  H         7.1547935558       -0.0001677022        0.8936858411
  H         8.2329140072        1.1970552736        0.0896396054
  H         6.1833169550        0.0290443335        3.1103974173
  H         7.6546813784        0.3521626389        4.2263256095
  H         6.4792410294        1.2500363566        4.3676366095
  C         7.8122083343        7.6239184990        8.4825569490
  S         7.7919736319        6.8794957838        6.8092867995
  O         9.0438295486        7.3829344181        6.1652562397
  C         8.1343254289        5.1789542409        7.3633332206
  H         6.8307959431        7.2563955695        8.9482894480
  H         8.6898708727        7.3227531050        8.9529301376
  H         7.8434099367        8.6839889373        8.3333785889
  H         9.0250280332        5.1589202170        8.0162471821
  H         7.2661484686        4.7840141392        7.8987048782
  H         8.3651214085        4.5477767567        6.4790370398
  C         3.8922341818        4.3566494665        1.8277857154
  S         3.1706410930        4.3763508331        3.5054397065
  O         2.1463088797        3.3102614335        3.5222275652
  C         4.6610991129        3.6688608964        4.3309696189
  H         4.6536735214        5.1789909065        1.7084082996
  H         4.3001920534        3.3294996827        1.6854195961
  H         3.0503839055        4.6197051225        1.1851056224
  H         5.0356371423        2.8010096028        3.8345904690
  H         5.4784385704        4.4391990728        4.3303004607
  H         4.3974023942        3.4283604265        5.3007768939
  C         4.1674867571        0.5101483920        0.8180268693
  S         2.7767458046        0.6427736355        2.0050079640
  O         3.3202108255        1.4860381799        3.0927370118
  C         1.7310793843        1.7354368324        0.9686340492
  H         3.7466713075       -0.1197322531       -0.0385738457
  H         4.4441175819        1.4365943675        0.3952656047
  H         4.9187659583       -0.0457631481        1.3791220634
  H         2.1589622478        2.6393297951        0.7204137305
  H         1.3840508897        1.1454608608        0.0815314486
  H         0.9534662190        2.1200137295        1.5767261205
  C         8.3352985095        4.2211124883        3.4301835122
  S         9.0786121244        4.3479615242        1.7443321965
  O         8.9734282531        3.0033299158        1.1267821613
  C         7.7094503573        5.3535986163        1.0375937465
  H         8.2982287079        5.1200268817        3.8898636586
  H         7.3008252864        3.8936044725        3.3717947618
  H         8.9589689081        3.5760506356        4.0125932668
  H         6.7754068489        4.7867439551        1.2985181585
  H         7.7722256758        6.3581527250        1.4394116589
  H         7.8507479345        5.4158166491       -0.0082935338
  C         6.5839124363        8.3627812520        5.5215752510
  S         7.5456776398        7.1365760465        4.5353351910
  O         6.5484437083        6.4212089628        3.6891082660
  C         8.3165645784        8.3721662386        3.3965021864
  H         7.2683253437        8.9626753541        6.2006491945
  H         6.0153925294        8.9473762409        4.8912023178
  H         5.9052737234        7.8033286961        6.1227988392
  H         7.6786962791        8.8636166756        2.6793012757
  H         9.0489076567        8.9637991056        4.0135887379
  H         8.7639262375        7.8032402902        2.6451385647
     100
 i =        3, time =        1.500, E =      -409.2840315081
  C         2.3873524228        6.3830717332        5.3152206719
  S         3.7778196812        6.7937708757        4.1888276678
  O         3.2968063282        6.4732172562        2.8179824717
  C         3.6031704617        8.6000459325        4.3601440146
  H         2.7134834409        6.6343753097        6.3201633355
  H         1.5023132772        6.9404955509        5.0360072987
  H         2.1735721776        5.3250308214        5.2665510419
  H         2.5397293216        8.8414758344        4.1608395501
  H         3.8912656312        8.8733929988        5.2998027747
  H         4.2426435886        9.1305679681        3.6289517746
  C         0.9220803835        8.3513270503        1.8433029784
  S         1.1482080631        6.6126810948        2.4339338314
  O        -0.0706006901        6.3062144477        3.2077724711
  C         0.8677205761        5.8702422218        0.7771045294
  H         1.7759234742        8.6191564840        1.2141143975
  H         0.0664442747        8.3546402512        1.2634364159
  H         0.8961366959        8.9696305550        2.7439228154
  H        -0.0249434195        6.2657092597        0.3529145221
  H         1.7555575883        6.1412002807        0.1602675443
  H         0.8426010071        4.8466488795        0.8460024831
  C         3.6049740863        1.0114717494        5.8927282994
  S         1.9609129622        1.6625399738        5.3284035812
  O         1.5477306967        0.7882169406        4.2139777905
  C         1.0371014340        1.0555524386        6.8110914945
  H         3.8942528638        1.6056203692        6.7215592655
  H         3.4954726676       -0.0114245116        6.2384453742
  H         4.3060237422        1.0790711558        5.0711069709
  H         1.2772900315        0.0033733044        6.9655318395
  H         1.3387672631        1.6484572846        7.6642791742
  H        -0.0378925255        1.1942560759        6.6269553564
  C         4.2820926099        4.4564332407        7.6987448648
  S         2.8997261355        3.2350141026        7.7837741982
  O         3.1477405633        2.4723952366        9.0196342763
  C         1.6269904650        4.4801896440        8.1912004498
  H         4.1826052919        5.0846013532        6.7967810796
  H         4.2552267324        5.0364880276        8.6051408150
  H         5.1839445297        3.9058065484        7.6151850727
  H         1.9881236541        5.0871889557        9.0139630625
  H         1.4689159443        5.0974919093        7.3196710286
  H         0.6771257810        3.9501264117        8.4650631408
  C         7.9877461888        0.6695108293        1.0605350073
  S         7.5320301837        1.8968366291        2.3528992046
  O         6.3110878958        2.5636935656        1.8507093124
  C         6.9456474671        0.6507293344        3.5730448705
  H         8.8248861646        0.1776371818        1.4089729598
  H         7.1521252003       -0.0082739468        0.9081437591
  H         8.2426303059        1.1964951412        0.1210188253
  H         6.2371344925        0.0080036105        3.0918060594
  H         7.7628608092        0.1849580655        4.0288459723
  H         6.4900723035        1.1875728150        4.3812934897
  C         7.8125192585        7.6171779747        8.4820448129
  S         7.7916500273        6.8849458731        6.8012258616
  O         9.0351274040        7.3702522918        6.1529234101
  C         8.1396300515        5.1751979705        7.3642068678
  H         6.8804124653        7.2538595975        8.9822775307
  H         8.6988614904        7.2896166531        8.9684594653
  H         7.8148559988        8.6930553948        8.3652737117
  H         9.0269878096        5.1707349902        8.0380488057
  H         7.2709614562        4.7966174078        7.9026246896
  H         8.3599033380        4.5523849031        6.4758685903
  C         3.8854191193        4.3595635029        1.8200923541
  S         3.1632061406        4.3831003545        3.5061862810
  O         2.1467161975        3.3143164305        3.5250889562
  C         4.6542141150        3.6718853354        4.3274241160
  H         4.6567731013        5.1453228574        1.7366773009
  H         4.2835553628        3.3534716883        1.6569719230
  H         3.0592784559        4.6163290242        1.1454889771
  H         5.0003874442        2.7935927729        3.8230718822
  H         5.4511218988        4.4367928174        4.3009009116
  H         4.4095059265        3.4301329083        5.2966326125
  C         4.1601264581        0.5144679166        0.8062298648
  S         2.7775465852        0.6407646826        2.0084270232
  O         3.3021559570        1.4908736647        3.0988073738
  C         1.7442304695        1.7478830530        0.9564515979
  H         3.7649492560       -0.1079138650       -0.0433146914
  H         4.4216826194        1.4580227266        0.4481617357
  H         4.9608852185       -0.0247286810        1.3286056583
  H         2.2908910715        2.5869703274        0.6256336309
  H         1.3861788521        1.1562731713        0.1022300344
  H         0.9362596493        2.1336148712        1.5465130017
  C         8.3400755999        4.2260081767        3.4204693956
  S         9.0913033856        4.3553056741        1.7351308271
  O         8.9819128408        3.0081848340        1.1327379708
  C         7.7088846021        5.3471986100        1.0283763717
  H         8.3470241688        5.1711301925        3.8657842840
  H         7.3179986820        3.8936307565        3.3398716992
  H         8.9472881405        3.5584300852        3.9840660768
  H         6.7869796506        4.8093816131        1.2715621069
  H         7.7540246861        6.3498511600        1.4476441750
  H         7.8499031124        5.4141198400       -0.0527740901
  C         6.5899715631        8.3568978105        5.5229251786
  S         7.5492816196        7.1315036797        4.5363750723
  O         6.5475208439        6.4187988379        3.7003009902
  C         8.3069677566        8.3849594863        3.4123623769
  H         7.2875322391        8.9406650217        6.1617889081
  H         6.0444726611        8.9822836785        4.8683920136
  H         5.9344817783        7.8138254483        6.1469803400
  H         7.5751898974        8.9840979378        2.9049657376
  H         9.0333404281        8.9635845142        4.0079447839
  H         8.7944890260        7.8429358078        2.6296666350
     100
 i =       11, time =        5.500, E =      -409.9027964470
  C         2.4280238973        6.3751653733        5.3348976569
  S         3.8006446148        6.7970164744        4.1914670972
  O         3.2947804554        6.4962250119        2.7921352570
  C         3.6494848522        8.4953391917        4.3264888960
  H         2.7871351148        6.6105805046        6.3526257106
  H         1.4851424386        6.8785642902        5.1157043369
  H         2.1289263837        5.3410658363        5.3223602605
  H         2.6342838985        8.7425635060        4.1341164778
  H         4.0621523620        8.6209712607        5.2446292365
  H         4.2179749281        9.1230681577        3.6575577449
  C         0.9420539021        8.3403722303        1.8485542175
  S         1.1643664925        6.6064944372        2.4449255715
  O        -0.0542313669        6.3100350738        3.2070000728
  C         0.8908046210        5.9516227947        0.7756045193
  H         1.6254999258        8.5037542215        1.0293412770
  H         0.1267415857        8.0090509548        1.1424083402
  H         0.9434166585        8.9406412762        2.7084957038
  H         0.0744879999        6.2807659560        0.2726435842
  H         1.7720405459        6.4437376756        0.2950904051
  H         1.1955478051        4.9561848191        0.5542632263
  C         3.6164811022        1.0467728542        5.9552841536
  S         1.9535211059        1.6680396672        5.3366178314
  O         1.5334066021        0.7847110687        4.2151682172
  C         1.0049153457        1.0616040724        6.8097037554
  H         3.8173736420        1.7419046782        6.7368684694
  H         3.4724607086        0.1247567834        6.5698604217
  H         4.3272642783        1.1707912786        5.1788970340
  H         1.2591246098        0.0081957417        7.0115776910
  H         1.3211374444        1.6341927305        7.6851972873
  H        -0.0779679171        1.1923040404        6.5679770785
  C         4.2837497499        4.4884806310        7.6995131048
  S         2.9055726490        3.2515122760        7.7850109479
  O         3.2412671099        2.4972902671        8.9883469826
  C         1.6375584316        4.4604938142        8.1549262888
  H         4.3035890650        5.0898658520        6.7888875653
  H         4.2498708555        4.9998295405        8.6721951741
  H         5.1918353704        3.8731937332        7.6129159914
  H         2.1780723171        4.9745691967        8.8264145069
  H         1.5216384864        5.0947434733        7.2343541163
  H         0.7533281080        3.9027003142        8.4371031691
  C         7.9455072731        0.7119989449        1.0488116469
  S         7.5261542372        1.8798402617        2.3408601683
  O         6.2832310242        2.5618250169        1.8406160949
  C         6.8680519792        0.7104131147        3.5878394910
  H         8.8538767282        0.4986405351        1.4341060820
  H         7.1472958049       -0.0002986989        0.8824128824
  H         8.1953343425        1.1992252363        0.0696165959
  H         6.1149541343        0.0312635910        3.1574025891
  H         7.4902929327        0.5768563331        4.5578540899
  H         6.3875725405        1.4319761144        4.3367079456
  C         7.8033702477        7.6238656063        8.4663348691
  S         7.7899169751        6.8673162148        6.8286629688
  O         9.0665455604        7.4194206059        6.1916424050
  C         8.1203978642        5.1865313485        7.3558946442
  H         6.8236956913        7.3200390894        8.8998689847
  H         8.7072559941        7.4071946931        8.9696074517
  H         7.8974221043        8.7008933803        8.2718825752
  H         8.9624293306        5.1776565116        7.9754631577
  H         7.2437300947        4.7875529605        7.8767829301
  H         8.3418801249        4.5670918717        6.4666195904
  C         3.9015219875        4.3532569148        1.8389494946
  S         3.1801251400        4.3662600309        3.5048097045
  O         2.1393526649        3.3186700422        3.5116804786
  C         4.6754978937        3.6637673162        4.3343349273
  H         4.6372145902        5.1994693428        1.6727408218
  H         4.3269919764        3.3258443826        1.7176509377
  H         3.0489361270        4.6352449910        1.2663369747
  H         5.1112433239        2.7949850583        3.8088563640
  H         5.4703743824        4.4621100381        4.3294129714
  H         4.3318155412        3.4288369707        5.3925772817
  C         4.1773486935        0.4916426802        0.8339370564
  S         2.7740952283        0.6428886054        2.0002822524
  O         3.3521670940        1.4824798615        3.0795562971
  C         1.7108344007        1.7053146333        0.9945530260
  H         3.7495110892       -0.1044460304       -0.0067064370
  H         4.5305593902        1.4107909012        0.3535584118
  H         4.8935310698       -0.0849992791        1.4147957433
  H         1.9465178913        2.7367495890        0.9374919347
  H         1.3857632538        1.2118755610        0.0604620998
  H         0.9834134547        2.0148089954        1.6641029424
  C         8.3203736791        4.1991491271        3.4432481822
  S         9.0567446048        4.3338863596        1.7670803863
  O         8.9537243974        2.9924266493        1.1116838070
  C         7.6981072945        5.3560796440        1.0571587101
  H         8.2114495552        5.0856917173        3.9520951598
  H         7.2696455815        3.8788770907        3.4351459789
  H         8.9656827985        3.5270450652        4.0342757351
  H         6.7992465176        4.7842922357        1.3156949253
  H         7.7694272012        6.3428949354        1.4620696600
  H         7.8503010636        5.4026491494        0.0779657978
  C         6.5742175385        8.3614395853        5.5285456753
  S         7.5362743194        7.1500641192        4.5273072286
  O         6.5369085517        6.4338149487        3.6658427937
  C         8.3317902316        8.3464482396        3.3676135223
  H         7.2038701803        8.9949625676        6.2236578262
  H         5.9307571884        8.9640306685        4.8769186727
  H         5.8367889483        7.8026532792        6.0850303676
  H         7.8539455074        8.6763316853        2.3602494187
  H         9.0542160366        8.9220150066        4.0021174022
  H         8.6854883881        7.7140166940        2.6859732916
     100
 i =       11, time =        5.500, E =      -409.9027965933
  C         2.4280238969        6.3751654210        5.3348976633
  S         3.8006445562        6.7970162892        4.1914670169
  O         3.2947804032        6.4962253496        2.7921353425
  C         3.6494848652        8.4953392318        4.3264888792
  H         2.7871346326        6.6105804279        6.3526259211
  H         1.4851423411        6.8785641219        5.1157041581
  H         2.1289264729        5.3410658314        5.3223604236
  H         2.6342837540        8.7425631613        4.1341164302
  H         4.0621520189        8.6209717890        5.2446292411
  H         4.2179749965        9.1230678795        3.6575575433
  C         0.9420539143        8.3403722705        1.8485543484
  S         1.1643664147        6.6064943845        2.4449253560
  O        -0.0542313805        6.3100351841        3.2069997842
  C         0.8908045367        5.9516228839        0.7756046976
  H         1.6254998725        8.5037536941        1.0293413306
  H         0.1267413480        8.0090506258        1.1424089714
  H         0.9434167180        8.9406419285        2.7084954124
  H         0.0744883928        6.2807663712        0.2726431909
  H         1.7720406570        6.4437376556        0.2950906727
  H         1.1955495353        4.9561855627        0.5542657292
  C         3.6164810669        1.0467728681        5.9552841722
  S         1.9535211322        1.6680396294        5.3366178250
  O         1.5334066380        0.7847111175        4.2151683034
  C         1.0049153439        1.0616040415        6.8097037007
  H         3.8173730813        1.7419049189        6.7368685237
  H         3.4724608879        0.1247568193        6.5698606503
  H         4.3272646064        1.1707912964        5.1788973617
  H         1.2591245645        0.0081957319        7.0115778612
  H         1.3211377815        1.6341928968        7.6851969795
  H        -0.0779679727        1.1923040356        6.5679773031
  C         4.2837497670        4.4884806852        7.6995131402
  S         2.9055726375        3.2515122641        7.7850110037
  O         3.2412671954        2.4972902694        8.9883468388
  C         1.6375584198        4.4604937438        8.1549263195
  H         4.3035890605        5.0898658408        6.7888875838
  H         4.2498711445        4.9998296655        8.6721951673
  H         5.1918352481        3.8731935765        7.6129159688
  H         2.1780713597        4.9745692788        8.8264148117
  H         1.5216385883        5.0947435307        7.2343541938
  H         0.7533278231        3.9027005865        8.4371029529
  C         7.9455073534        0.7119989286        1.0488117927
  S         7.5261542779        1.8798403173        2.3408601049
  O         6.2832309628        2.5618249208        1.8406161650
  C         6.8680520437        0.7104131319        3.5878392162
  H         8.8538768361        0.4986408852        1.4341057970
  H         7.1472959635       -0.0002988183        0.8824129220
  H         8.1953343101        1.1992256614        0.0696169213
  H         6.1149539176        0.0312632837        3.1574030581
  H         7.4902934700        0.5768559641        4.5578530093
  H         6.3875735763        1.4319764333        4.3367079447
  C         7.8033702612        7.6238656378        8.4663349616
  S         7.7899169721        6.8673162560        6.8286629497
  O         9.0665454425        7.4194205771        6.1916424572
  C         8.1203979266        5.1865312930        7.3558945852
  H         6.8236957236        7.3200389023        8.8998689715
  H         8.7072558823        7.4071942914        8.9696073355
  H         7.8974221730        8.7008934061        8.2718825990
  H         8.9624292376        5.1776567641        7.9754633366
  H         7.2437300416        4.7875529917        7.8767827181
  H         8.3418804642        4.5670919044        6.4666195605
  C         3.9015219113        4.3532568970        1.8389493942
  S         3.1801252140        4.3662600541        3.5048097562
  O         2.1393527172        3.3186701175        3.5116805116
  C         4.6754980098        3.6637671774        4.3343349626
  H         4.6372144093        5.1994695112        1.6727413053
  H         4.3269919475        3.3258443601        1.7176509133
  H         3.0489363965        4.6352449102        1.2663364074
  H         5.1112434114        2.7949847545        3.8088567461
  H         5.4703742644        4.4621100934        4.3294128587
  H         4.3318151596        3.4288372474        5.3925773797
  C         4.1773486949        0.4916427001        0.8339370399
  S         2.7740951827        0.6428886035        2.0002822327
  O         3.3521671749        1.4824798864        3.0795563212
  C         1.7108343096        1.7053147039        0.9945531584
  H         3.7495111932       -0.1044461206       -0.0067064169
  H         4.5305591945        1.4107910205        0.3535584335
  H         4.8935310303       -0.0849991806        1.4147958522
  H         1.9465170090        2.7367500310        0.9374917560
  H         1.3857633579        1.2118754218        0.0604622537
  H         0.9834132792        2.0148088289        1.6641031765
  C         8.3203737560        4.1991491700        3.4432482218
  S         9.0567447596        4.3338863837        1.7670802492
  O         8.9537241012        2.9924263883        1.1116839445
  C         7.6981073265        5.3560797056        1.0571587448
  H         8.2114493375        5.0856914706        3.9520961995
  H         7.2696456979        3.8788770706        3.4351454614
  H         8.9656823176        3.5270446892        4.0342758727
  H         6.7992467722        4.7842919723        1.3156951747
  H         7.7694269488        6.3428950647        1.4620695470
  H         7.8503003140        5.4026495687        0.0779656408
  C         6.5742175328        8.3614396693        5.5285457095
  S         7.5362743456        7.1500640634        4.5273073201
  O         6.5369085391        6.4338150072        3.6658427917
  C         8.3317902426        8.3464481392        3.3676135594
  H         7.2038701468        8.9949626024        6.2236578654
  H         5.9307571025        8.9640305602        4.8769184675
  H         5.8367894613        7.8026530401        6.0850306452
  H         7.8539443379        8.6763313340        2.3602497357
  H         9.0542162039        8.9220146223        4.0021178334
  H         8.6854880770        7.7140164261        2.6859732330
     100
 i =        3, time =        1.500, E =      -409.2840313682
  C         2.3873524317        6.3830717435        5.3152206729
  S         3.7778197048        6.7937708930        4.1888277110
  O         3.2968063230        6.4732172100        2.8179824181
  C         3.6031704528        8.6000459194        4.3601440328
  H         2.7134834673        6.6343753328        6.3201633047
  H         1.5023132840        6.9404956116        5.0360073066
  H         2.1735721262        5.3250308279        5.2665510989
  H         2.5397291670        8.8414759936        4.1608394847
  H         3.8912655850        8.8733929907        5.2998027222
  H         4.2426436044        9.1305681364        3.6289516765
  C         0.9220803281        8.3513270296        1.8433030022
  S         1.1482080637        6.6126810995        2.4339338425
  O        -0.0706006897        6.3062144569        3.2077725048
  C         0.8677206478        5.8702422430        0.7771044977
  H         1.7759235606        8.6191568698        1.2141139784
  H         0.0664444747        8.3546404619        1.2634363030
  H         0.8961368602        8.9696302775        2.7439229300
  H        -0.0249433910        6.2657091152        0.3529145151
  H         1.7555575129        6.1412004137        0.1602675584
  H         0.8426008892        4.8466496238        0.8460023731
  C         3.6049740575        1.0114717452        5.8927282912
  S         1.9609129740        1.6625399659        5.3284035722
  O         1.5477307003        0.7882169574        4.2139778044
  C         1.0371014210        1.0555524306        6.8110915098
  H         3.8942530182        1.6056203860        6.7215592644
  H         3.4954726424       -0.0114245299        6.2384454175
  H         4.3060238627        1.0790712228        5.0711068330
  H         1.2772900384        0.0033732899        6.9655318011
  H         1.3387672612        1.6484572685        7.6642791173
  H        -0.0378925134        1.1942560650        6.6269553685
  C         4.2820926056        4.4564332405        7.6987448606
  S         2.8997261417        3.2350140961        7.7837742108
  O         3.1477405647        2.4723952333        9.0196342560
  C         1.6269904707        4.4801896759        8.1912004425
  H         4.1826052991        5.0846013193        6.7967810810
  H         4.2552267495        5.0364880493        8.6051407397
  H         5.1839444933        3.9058065446        7.6151850593
  H         1.9881235925        5.0871889238        9.0139628966
  H         1.4689159139        5.0974919150        7.3196710615
  H         0.6771258031        3.9501264288        8.4650630714
  C         7.9877461966        0.6695108185        1.0605350084
  S         7.5320301588        1.8968366068        2.3528992363
  O         6.3110878697        2.5636936099        1.8507092608
  C         6.9456474425        0.6507294190        3.5730448658
  H         8.8248861718        0.1776371881        1.4089730004
  H         7.1521252317       -0.0082739327        0.9081437796
  H         8.2426303601        1.1964949821        0.1210187371
  H         6.2371346850        0.0080037180        3.0918059530
  H         7.7628607508        0.1849582908        4.0288456299
  H         6.4900719867        1.1875729667        4.3812936363
  C         7.8125192707        7.6171779532        8.4820448115
  S         7.7916500244        6.8849458644        6.8012258850
  O         9.0351274413        7.3702523124        6.1529233756
  C         8.1396300402        5.1751979729        7.3642068743
  H         6.8804124463        7.2538596042        8.9822775655
  H         8.6988614224        7.2896167294        8.9684594352
  H         7.8148559947        8.6930553605        8.3652736924
  H         9.0269877715        5.1707349802        8.0380487846
  H         7.2709615463        4.7966174045        7.9026246909
  H         8.3599033195        4.5523849544        6.4758685967
  C         3.8854191278        4.3595635174        1.8200923527
  S         3.1632061012        4.3831003540        3.5061862536
  O         2.1467162166        3.3143163944        3.5250889746
  C         4.6542141056        3.6718853295        4.3274241188
  H         4.6567731126        5.1453227874        1.7366771557
  H         4.2835552883        3.3534715998        1.6569719677
  H         3.0592783711        4.6163290105        1.1454890395
  H         5.0003875528        2.7935928400        3.8230718136
  H         5.4511219655        4.4367927254        4.3009009524
  H         4.4095059628        3.4301328994        5.2966326194
  C         4.1601264673        0.5144679050        0.8062298647
  S         2.7775465828        0.6407646887        2.0084270302
  O         3.3021559413        1.4908737114        3.0988073880
  C         1.7442304619        1.7478830478        0.9564515933
  H         3.7649492782       -0.1079138316       -0.0433147430
  H         4.4216826469        1.4580226918        0.4481616893
  H         4.9608851880       -0.0247287139        1.3286056037
  H         2.2908909875        2.5869703050        0.6256335950
  H         1.3861788268        1.1562733231        0.1022300109
  H         0.9362598033        2.1336146661        1.5465129690
  C         8.3400756101        4.2260081468        3.4204693872
  S         9.0913033536        4.3553056345        1.7351308538
  O         8.9819128778        3.0081848708        1.1327379599
  C         7.7088845956        5.3471985965        1.0283763876
  H         8.3470241635        5.1711302863        3.8657841851
  H         7.3179986713        3.8936308569        3.3398717933
  H         8.9472882111        3.5584301968        3.9840661423
  H         6.7869796629        4.8093816761        1.2715620644
  H         7.7540246761        6.3498510523        1.4476440373
  H         7.8499032095        5.4141197708       -0.0527740473
  C         6.5899715734        8.3568978099        5.5229251565
  S         7.5492816190        7.1315036907        4.5363750646
  O         6.5475207959        6.4187988258        3.7003009853
  C         8.3069679613        8.3849593013        3.4123623346
  H         7.2875322534        8.9406650813        6.1617889236
  H         6.0444725262        8.9822837134        4.8683919687
  H         5.9344817264        7.8138253946        6.1469803269
  H         7.5751891362        8.9840981770        2.9049664959
  H         9.0333403789        8.9635846032        4.0079446843
  H         8.7944893133        7.8429358949        2.6296665069
     100
 i =        2, time =        1.000, E =      -409.1644562740
  C         2.3821658956        6.3871373674        5.3135136326
  S         3.7759414515        6.7936727634        4.1880304169
  O         3.2972589654        6.4699313261        2.8219303607
  C         3.5979018294        8.6077796707        4.3608565161
  H         2.7017767526        6.6411631968        6.3217501416
  H         1.5064412389        6.9505242641        5.0291460178
  H         2.1758422826        5.3208411807        5.2596477587
  H         2.5384014617        8.8581831800        4.1664295953
  H         3.8881284753        8.8876881565        5.3290444587
  H         4.2406265671        9.1229794464        3.6277522069
  C         0.9233228378        8.3511173508        1.8446235583
  S         1.1461931888        6.6133205028        2.4325141949
  O        -0.0696431999        6.3048942793        3.2090644663
  C         0.8680461473        5.8665109048        0.7761687014
  H         1.7808293779        8.6184604340        1.2263728561
  H         0.0474002212        8.3866489551        1.2742457914
  H         0.8935108536        8.9786235201        2.7388747818
  H        -0.0378214951        6.2656346735        0.3481422257
  H         1.7443479979        6.1208260685        0.1537305233
  H         0.8165211863        4.8231976644        0.8760712479
  C         3.6023876510        1.0080084235        5.8882690043
  S         1.9628705941        1.6614374031        5.3291778775
  O         1.5467140258        0.7883065203        4.2144373133
  C         1.0433855845        1.0568935132        6.8102819295
  H         3.9068649838        1.6016654841        6.7212626574
  H         3.4951452010       -0.0197184040        6.2055986403
  H         4.3045779349        1.0846446571        5.0646708962
  H         1.2834616857        0.0053500759        6.9639839023
  H         1.3484957653        1.6537436384        7.6632625283
  H        -0.0274643953        1.1969069457        6.6281046228
  C         4.2833420817        4.4541426211        7.6975715440
  S         2.9009526484        3.2343401253        7.7833362557
  O         3.1396447887        2.4690693676        9.0202979997
  C         1.6247023658        4.4821016419        8.1953574461
  H         4.1710239672        5.0754932877        6.8033883564
  H         4.2568300654        5.0414465631        8.5973580487
  H         5.1887805671        3.9058645416        7.6108046607
  H         1.9820473416        5.0931508480        9.0302587373
  H         1.4655455424        5.0948523621        7.3219395369
  H         0.6862210426        3.9581756748        8.4695452831
  C         7.9899613208        0.6676334761        1.0624725255
  S         7.5332929343        1.8981663965        2.3533101344
  O         6.3135914273        2.5652103851        1.8508659113
  C         6.9491787945        0.6476890849        3.5710632399
  H         8.8372412568        0.1425211614        1.4141398919
  H         7.1506950414       -0.0113791418        0.9111244619
  H         8.2356903997        1.1981618178        0.1310243330
  H         6.2456630659       -0.0006869535        3.0846114729
  H         7.7884209619        0.1434406592        3.9798341404
  H         6.4841900281        1.1777567898        4.3868908617
  C         7.8124122639        7.6157238261        8.4830491610
  S         7.7912142721        6.8861863780        6.7988402322
  O         9.0325080263        7.3673019171        6.1497263892
  C         8.1426807677        5.1744838983        7.3640565731
  H         6.9004984286        7.2550188779        8.9931712332
  H         8.7047861536        7.2899804770        8.9776989283
  H         7.8047856213        8.6978201461        8.3759818998
  H         9.0225661384        5.1796142064        8.0397639842
  H         7.2697973616        4.8012817817        7.8981692063
  H         8.3558704422        4.5539481964        6.4763451466
  C         3.8829496785        4.3591759433        1.8176082419
  S         3.1610763901        4.3852769689        3.5062099629
  O         2.1455387545        3.3163716376        3.5254883637
  C         4.6525369591        3.6733959091        4.3239373601
  H         4.6553725164        5.1297716716        1.7453649459
  H         4.2861920993        3.3597611725        1.6470852166
  H         3.0717918888        4.6091199880        1.1312909031
  H         4.9816013443        2.7895495813        3.8121018801
  H         5.4476090042        4.4283858532        4.2919097200
  H         4.4053891822        3.4356716149        5.3069405669
  C         4.1564050683        0.5127540716        0.8024277140
  S         2.7776653234        0.6412612384        2.0092858034
  O         3.2989086685        1.4936171891        3.0993866383
  C         1.7471007103        1.7486492503        0.9542781384
  H         3.7770050466       -0.1007944609       -0.0461587438
  H         4.4234062144        1.4683080934        0.4586779662
  H         4.9684898450       -0.0183673743        1.3149683930
  H         2.3265013018        2.5803195895        0.6095279990
  H         1.3841637474        1.1578529956        0.1089772263
  H         0.9299330919        2.1312459038        1.5444994572
  C         8.3418177556        4.2259955014        3.4162978171
  S         9.0937244372        4.3570003296        1.7338253028
  O         8.9834168065        3.0099224969        1.1337300346
  C         7.7085844905        5.3444694521        1.0262891972
  H         8.3568018337        5.1847524755        3.8630903610
  H         7.3203292399        3.8888202041        3.3245272637
  H         8.9408934970        3.5456911294        3.9834229957
  H         6.7871499585        4.8172663882        1.2641199645
  H         7.7523777582        6.3424359395        1.4538764416
  H         7.8533469012        5.4111501248       -0.0538521936
  C         6.5929980081        8.3557077800        5.5247338533
  S         7.5494681230        7.1307274539        4.5366483707
  O         6.5475018045        6.4195231339        3.7050611323
  C         8.3044827464        8.3876278727        3.4164583849
  H         7.2926639455        8.9333970591        6.1468748490
  H         6.0482239710        8.9936689596        4.8601091066
  H         5.9353720694        7.8141113621        6.1524912820
  H         7.5447567960        9.0118342936        2.9672040109
  H         9.0266488366        8.9613708586        4.0050371919
  H         8.7972985214        7.8547228920        2.6242963647
     100
 i =        9, time =        4.500, E =      -409.8078284639
  C         2.4186507823        6.3718931928        5.3291561151
  S         3.7949263852        6.7953580201        4.1885776400
  O         3.2958821425        6.4904170693        2.7978719396
  C         3.6351603684        8.5250891074        4.3401514557
  H         2.7722839316        6.6035715017        6.3482148026
  H         1.4820425233        6.8971436141        5.1013990580
  H         2.1401256210        5.3313698547        5.3162159451
  H         2.6099324322        8.7632923046        4.1404453859
  H         3.9889279102        8.7020894261        5.2085851481
  H         4.2230587237        9.1422973487        3.6441492553
  C         0.9373421496        8.3429337301        1.8496111184
  S         1.1579247909        6.6092067870        2.4440243568
  O        -0.0603067813        6.3099771549        3.2053098129
  C         0.8787232241        5.9299557289        0.7768508465
  H         1.6716140335        8.5393517464        1.0807913679
  H         0.1323867586        8.0892884519        1.1719316620
  H         0.9210209678        8.9366199034        2.7270013372
  H         0.0721746175        6.2709723355        0.3156829669
  H         1.7732092198        6.3601172614        0.2519528287
  H         1.1079954319        4.9361133282        0.6347426147
  C         3.6180125895        1.0354564355        5.9359629978
  S         1.9544321652        1.6664214122        5.3329054260
  O         1.5387961049        0.7860467357        4.2177964342
  C         1.0125813941        1.0581394106        6.8099684463
  H         3.8320132052        1.7039295182        6.7285937688
  H         3.4792806875        0.0731863696        6.4902744046
  H         4.3188198680        1.1312189736        5.1395245285
  H         1.2667557487        0.0032170845        7.0007997336
  H         1.3134221147        1.6383971029        7.6866474352
  H        -0.0587689802        1.1930706872        6.5981067191
  C         4.2829076476        4.4791939016        7.7022088134
  S         2.9036645894        3.2464564777        7.7856374102
  O         3.2170254199        2.4935961169        9.0002950157
  C         1.6326917657        4.4654570540        8.1661318421
  H         4.2775458770        5.0855628558        6.7734748393
  H         4.2517478401        4.9938522379        8.6501353480
  H         5.1855502517        3.8872556482        7.6162415083
  H         2.1071033320        4.9836126443        8.8605834130
  H         1.5038611219        5.0991094402        7.2577030736
  H         0.7270436771        3.9129683393        8.4415798865
  C         7.9606278210        0.6951855035        1.0556786775
  S         7.5258690559        1.8845029051        2.3428716557
  O         6.2932343139        2.5585777148        1.8454562816
  C         6.8922389835        0.6900964671        3.5870221199
  H         8.8082452013        0.4426535983        1.4133466246
  H         7.1566801524        0.0063048593        0.8887655495
  H         8.2109110978        1.2009643298        0.0700318837
  H         6.1443727057        0.0354187244        3.1353496339
  H         7.5513701032        0.4956244091        4.4418431006
  H         6.4374141322        1.3506211139        4.3563420060
  C         7.8083589553        7.6231989232        8.4742667540
  S         7.7887796927        6.8739802497        6.8207622607
  O         9.0577617959        7.4035823686        6.1828471679
  C         8.1257380730        5.1820752914        7.3611269376
  H         6.8119822614        7.2795236301        8.9211791327
  H         8.6962634352        7.3729588961        8.9587818938
  H         7.8801917106        8.6913061933        8.3000594613
  H         8.9952834790        5.1676307038        7.9946953413
  H         7.2526037391        4.7771080170        7.8947468003
  H         8.3531780949        4.5481403065        6.4736934267
  C         3.8984279960        4.3569303203        1.8337214724
  S         3.1770417004        4.3691922233        3.5053215079
  O         2.1433809598        3.3130332015        3.5171455117
  C         4.6687551181        3.6647201719        4.3320727123
  H         4.6528051628        5.2011407609        1.6817842206
  H         4.3259289876        3.3164698043        1.7056931511
  H         3.0450665169        4.6354286172        1.2344748404
  H         5.0808478395        2.7933859913        3.8234590134
  H         5.4908515002        4.4476379648        4.3268897869
  H         4.3624713218        3.4261111385        5.3553167470
  C         4.1737503105        0.4990989728        0.8285800739
  S         2.7746483094        0.6432966848        2.0024895979
  O         3.3393674536        1.4833342451        3.0851557286
  C         1.7180196268        1.7169075179        0.9829095875
  H         3.7495839359       -0.1109187564       -0.0196288024
  H         4.4959535464        1.4249954233        0.3574892394
  H         4.9028470942       -0.0708207824        1.4124019731
  H         2.0276167200        2.7081902923        0.8408007182
  H         1.3871619463        1.1748826951        0.0721008644
  H         0.9675256613        2.0768724471        1.6170350962
  C         8.3278276173        4.2101545282        3.4380227894
  S         9.0663330491        4.3390138101        1.7572797720
  O         8.9635520756        2.9962108385        1.1175807487
  C         7.7047970235        5.3576339942        1.0470812262
  H         8.2438114962        5.0816799578        3.9163524794
  H         7.2779313505        3.8877642758        3.4184309615
  H         8.9589656912        3.5449274779        4.0340285497
  H         6.7912794815        4.7818347000        1.3097735942
  H         7.7796546645        6.3496081090        1.4494947172
  H         7.8459492293        5.4085309598        0.0452870412
  C         6.5813494295        8.3635706632        5.5249307168
  S         7.5407016471        7.1442098014        4.5309187668
  O         6.5434648177        6.4289723266        3.6763451081
  C         8.3255387252        8.3567255427        3.3785955090
  H         7.2303517684        8.9772603124        6.2222351903
  H         5.9618066107        8.9543323720        4.8870573063
  H         5.8600760076        7.7991478591        6.0951577420
  H         7.7848208167        8.7518745644        2.4745039876
  H         9.0544221287        8.9496932844        4.0126247048
  H         8.7148476215        7.7528262872        2.6585387814
     100
 i =        3, time =        1.500, E =      -409.2840315372
  C         2.3873524231        6.3830717320        5.3152206719
  S         3.7778196811        6.7937708771        4.1888276679
  O         3.2968063269        6.4732172549        2.8179824716
  C         3.6031704615        8.6000459306        4.3601440153
  H         2.7134834387        6.6343753071        6.3201633337
  H         1.5023132785        6.9404955524        5.0360072975
  H         2.1735721783        5.3250308214        5.2665510404
  H         2.5397293351        8.8414758336        4.1608395534
  H         3.8912656315        8.8733929908        5.2998027734
  H         4.2426435852        9.1305679718        3.6289517745
  C         0.9220803807        8.3513270468        1.8433029770
  S         1.1482080649        6.6126810962        2.4339338338
  O        -0.0706006911        6.3062144453        3.2077724740
  C         0.8677205777        5.8702422174        0.7771045241
  H         1.7759235068        8.6191565005        1.2141143934
  H         0.0664442958        8.3546402450        1.2634364112
  H         0.8961366941        8.9696305471        2.7439228254
  H        -0.0249434231        6.2657092440        0.3529145229
  H         1.7555575799        6.1412002818        0.1602675516
  H         0.8426010111        4.8466489620        0.8460024336
  C         3.6049740871        1.0114717491        5.8927282989
  S         1.9609129617        1.6625399741        5.3284035813
  O         1.5477306965        0.7882169403        4.2139777892
  C         1.0371014335        1.0555524390        6.8110914953
  H         3.8942528712        1.6056203729        6.7215592751
  H         3.4954726640       -0.0114245089        6.2384453704
  H         4.3060237417        1.0790711575        5.0711069716
  H         1.2772900333        0.0033733053        6.9655318379
  H         1.3387672589        1.6484572795        7.6642791742
  H        -0.0378925230        1.1942560769        6.6269553561
  C         4.2820926097        4.4564332394        7.6987448660
  S         2.8997261356        3.2350141026        7.7837741970
  O         3.1477405611        2.4723952374        9.0196342771
  C         1.6269904646        4.4801896444        8.1912004511
  H         4.1826052889        5.0846013480        6.7967810753
  H         4.2552267316        5.0364880281        8.6051408160
  H         5.1839445323        3.9058065492        7.6151850740
  H         1.9881236576        5.0871889387        9.0139630544
  H         1.4689159448        5.0974919104        7.3196710306
  H         0.6771257824        3.9501264095        8.4650631457
  C         7.9877461893        0.6695108301        1.0605350069
  S         7.5320301825        1.8968366279        2.3528992058
  O         6.3110878967        2.5636935663        1.8507093118
  C         6.9456474664        0.6507293351        3.5730448770
  H         8.8248861536        0.1776371908        1.4089729549
  H         7.1521252038       -0.0082739477        0.9081437612
  H         8.2426303032        1.1964951374        0.1210188171
  H         6.2371344985        0.0080036219        3.0918060546
  H         7.7628607791        0.1849580905        4.0288459479
  H         6.4900722818        1.1875728218        4.3812934979
  C         7.8125192584        7.6171779742        8.4820448120
  S         7.7916500275        6.8849458725        6.8012258611
  O         9.0351274041        7.3702522922        6.1529234108
  C         8.1396300512        5.1751979714        7.3642068682
  H         6.8804124651        7.2538595986        8.9822775310
  H         8.6988614869        7.2896166534        8.9684594636
  H         7.8148560008        8.6930554004        8.3652737170
  H         9.0269878124        5.1707349816        8.0380488014
  H         7.2709614562        4.7966174066        7.9026246959
  H         8.3599033307        4.5523849026        6.4758685861
  C         3.8854191205        4.3595635029        1.8200923542
  S         3.1632061410        4.3831003543        3.5061862812
  O         2.1467161964        3.3143164316        3.5250889553
  C         4.6542141136        3.6718853352        4.3274241153
  H         4.6567731018        5.1453228507        1.7366772960
  H         4.2835553672        3.3534716908        1.6569719258
  H         3.0592784539        4.6163290242        1.1454889835
  H         5.0003874426        2.7935927767        3.8230718852
  H         5.4511219052        4.4367928265        4.3009009146
  H         4.4095059294        3.4301329019        5.2966326159
  C         4.1601264577        0.5144679167        0.8062298646
  S         2.7775465852        0.6407646821        2.0084270237
  O         3.3021559575        1.4908736629        3.0988073732
  C         1.7442304701        1.7478830514        0.9564515961
  H         3.7649492558       -0.1079138629       -0.0433146916
  H         4.4216826237        1.4580227203        0.4481617404
  H         4.9608852162       -0.0247286803        1.3286056584
  H         2.2908910883        2.5869703414        0.6256336322
  H         1.3861788502        1.1562731796        0.1022300337
  H         0.9362596453        2.1336148638        1.5465130010
  C         8.3400755995        4.2260081774        3.4204693950
  S         9.0913033822        4.3553056723        1.7351308297
  O         8.9819128465        3.0081848399        1.1327379684
  C         7.7088846013        5.3471986104        1.0283763721
  H         8.3470241764        5.1711302011        3.8657842822
  H         7.3179986811        3.8936307521        3.3398716939
  H         8.9472881417        3.5584300860        3.9840660724
  H         6.7869796522        4.8093816117        1.2715621099
  H         7.7540246893        6.3498511614        1.4476441734
  H         7.8499031255        5.4141198329       -0.0527741005
  C         6.5899715641        8.3568978086        5.5229251787
  S         7.5492816202        7.1315036799        4.5363750712
  O         6.5475208448        6.4187988377        3.7003009903
  C         8.3069677516        8.3849594888        3.4123623754
  H         7.2875322382        8.9406650209        6.1617889046
  H         6.0444726614        8.9822836921        4.8683920088
  H         5.9344817744        7.8138254540        6.1469803370
  H         7.5751899639        8.9840979115        2.9049657369
  H         9.0333404307        8.9635845231        4.0079447845
  H         8.7944890382        7.8429358127        2.6296666269
     100
 i =        8, time =        4.000, E =      -409.7487618843
  C         2.4142869717        6.3718440415        5.3261948816
  S         3.7910143445        6.7953352879        4.1871094548
  O         3.2963286002        6.4879627885        2.8014001770
  C         3.6302701151        8.5412349003        4.3469046926
  H         2.7587123646        6.6025921668        6.3447123296
  H         1.4809822520        6.9042881339        5.0934449435
  H         2.1466472848        5.3273165617        5.3065680373
  H         2.5954310751        8.7744551594        4.1454337474
  H         3.9611049973        8.7373614214        5.2012275332
  H         4.2271118697        9.1481712897        3.6398050148
  C         0.9336156499        8.3447346253        1.8476395649
  S         1.1557989886        6.6098311681        2.4428783167
  O        -0.0622481094        6.3093797619        3.2049826044
  C         0.8744730092        5.9183499817        0.7770283757
  H         1.6916866637        8.5596925507        1.1074671254
  H         0.1269442315        8.1359241689        1.1916036140
  H         0.9111744439        8.9343327795        2.7391645036
  H         0.0690417810        6.2626398467        0.3303987321
  H         1.7742529296        6.3154211653        0.2299931508
  H         1.0580151606        4.9272607405        0.6720329481
  C         3.6179338337        1.0304293406        5.9273467499
  S         1.9553364220        1.6655973175        5.3324262848
  O         1.5414370507        0.7871241342        4.2179814977
  C         1.0150850696        1.0573201646        6.8110265737
  H         3.8432219656        1.6854105237        6.7251447065
  H         3.4756536203        0.0549823078        6.4454480114
  H         4.3152172720        1.1164392359        5.1233508532
  H         1.2736015009        0.0003645390        6.9932467306
  H         1.3096175884        1.6397385446        7.6786808068
  H        -0.0521024075        1.1913501339        6.6137574904
  C         4.2829658450        4.4744979769        7.7035928489
  S         2.9029383857        3.2442182018        7.7852125222
  O         3.2056047461        2.4908448491        9.0052845425
  C         1.6323954378        4.4680233840        8.1709151938
  H         4.2594642877        5.0874502339        6.7722265284
  H         4.2507259153        4.9960111300        8.6436827823
  H         5.1816228924        3.8916275204        7.6219745749
  H         2.0747562591        4.9951920159        8.8844820224
  H         1.4926676754        5.0958255487        7.2740190434
  H         0.7093337759        3.9155471772        8.4502120535
  C         7.9659240405        0.6877879099        1.0581407693
  S         7.5265148046        1.8866523820        2.3439010221
  O         6.2975188562        2.5570922809        1.8463492625
  C         6.9042725865        0.6810126912        3.5851417509
  H         8.7967266266        0.4035880865        1.4046065774
  H         7.1573121671        0.0041824187        0.8911248360
  H         8.2207131684        1.2012164747        0.0792634047
  H         6.1564741654        0.0376043461        3.1278920891
  H         7.5859708223        0.4504699099        4.3725761037
  H         6.4534223021        1.3120731416        4.3601681062
  C         7.8096084250        7.6239378372        8.4778602941
  S         7.7895773776        6.8754799773        6.8169691986
  O         9.0535738653        7.3963146233        6.1772132921
  C         8.1287020993        5.1816291617        7.3622363706
  H         6.8145930968        7.2637137475        8.9293837089
  H         8.6944910307        7.3558369564        8.9562173818
  H         7.8687522622        8.6906191064        8.3124646961
  H         9.0062215044        5.1631639361        8.0024370638
  H         7.2590899949        4.7744654793        7.8953853881
  H         8.3571454762        4.5435203949        6.4734638608
  C         3.8963888261        4.3571075562        1.8325898894
  S         3.1751450040        4.3706225481        3.5056421823
  O         2.1447173420        3.3110462333        3.5200417326
  C         4.6656941584        3.6665514921        4.3317621881
  H         4.6544586443        5.1993272619        1.6882928293
  H         4.3167446744        3.3166654151        1.6962686371
  H         3.0448527890        4.6305086404        1.2118199305
  H         5.0640565056        2.7965082890        3.8281622875
  H         5.4878864555        4.4458283301        4.3296495675
  H         4.3770668833        3.4246474316        5.3356196735
  C         4.1712874161        0.5016876039        0.8256486010
  S         2.7755256753        0.6426102520        2.0025836958
  O         3.3321370402        1.4839502806        3.0871278360
  C         1.7214423747        1.7243457589        0.9776570919
  H         3.7490137357       -0.1157696950       -0.0255762396
  H         4.4781082109        1.4302267213        0.3687124218
  H         4.9082035424       -0.0609085013        1.4034594190
  H         2.0683080057        2.6848646339        0.7988704720
  H         1.3853058826        1.1599465991        0.0765838303
  H         0.9655078196        2.0974459750        1.6037580453
  C         8.3302890818        4.2139769454        3.4356123595
  S         9.0702416548        4.3421536036        1.7530601244
  O         8.9677090014        2.9986502698        1.1213024458
  C         7.7067246940        5.3567118064        1.0426709200
  H         8.2639728864        5.0904876495        3.9040348755
  H         7.2861606463        3.8942974612        3.4056549046
  H         8.9541717657        3.5593973776        4.0290443989
  H         6.7874593154        4.7809358424        1.3059787652
  H         7.7802020575        6.3569628121        1.4458863492
  H         7.8458942921        5.4082715484        0.0251453897
  C         6.5825533881        8.3634402656        5.5229179732
  S         7.5422962999        7.1416562944        4.5330224870
  O         6.5461530619        6.4259505451        3.6807119165
  C         8.3231535602        8.3611611638        3.3852035317
  H         7.2407107031        8.9713230414        6.2115104727
  H         5.9842253967        8.9473923604        4.8908243890
  H         5.8751140947        7.7972891633        6.1041811871
  H         7.7510914344        8.7894522934        2.5376465122
  H         9.0529395498        8.9597397828        4.0159635824
  H         8.7348354560        7.7686550071        2.6481328750
     100
 i =        7, time =        3.500, E =      -409.6835949449
  C         2.4096799597        6.3716912573        5.3222357322
  S         3.7875516397        6.7962845382        4.1868721638
  O         3.2952876095        6.4853912245        2.8045267228
  C         3.6253061309        8.5550278388        4.3516416816
  H         2.7485953108        6.6065057422        6.3408933280
  H         1.4841130721        6.9101517695        5.0815685922
  H         2.1519572952        5.3258784908        5.2993757975
  H         2.5831505720        8.7854410212        4.1465046190
  H         3.9364932671        8.7737384761        5.2028864465
  H         4.2289978784        9.1503826494        3.6366985692
  C         0.9287629208        8.3463008764        1.8447905298
  S         1.1543791950        6.6115053860        2.4411432818
  O        -0.0640283371        6.3084752654        3.2041746093
  C         0.8709530689        5.9062543631        0.7763658116
  H         1.7172807806        8.5794614421        1.1314308031
  H         0.1177129480        8.1837389090        1.2064484106
  H         0.9083443700        8.9375286423        2.7497389595
  H         0.0535124016        6.2554554326        0.3423671123
  H         1.7767448774        6.2755466279        0.2107939364
  H         1.0093203519        4.9129717131        0.7092502265
  C         3.6162645072        1.0252192580        5.9192461745
  S         1.9565250491        1.6655192831        5.3314669908
  O         1.5432730959        0.7881240593        4.2158496989
  C         1.0184169467        1.0563872276        6.8119410086
  H         3.8502759589        1.6675855726        6.7203070072
  H         3.4773665166        0.0362733799        6.3996677136
  H         4.3103543782        1.1044635350        5.1079501350
  H         1.2803966260       -0.0034852921        6.9849639590
  H         1.3074294652        1.6431141234        7.6765512348
  H        -0.0424283653        1.1890734958        6.6187993899
  C         4.2815942772        4.4710926234        7.7042197296
  S         2.9015933717        3.2419088966        7.7846091579
  O         3.1931962578        2.4861595839        9.0083788982
  C         1.6326015676        4.4707729442        8.1761263983
  H         4.2419062422        5.0862937378        6.7691284362
  H         4.2473240066        5.0004976222        8.6372795022
  H         5.1811700815        3.8941085601        7.6233733351
  H         2.0509257438        5.0084944965        8.9134430547
  H         1.4871591585        5.0923779150        7.2834516631
  H         0.6941785357        3.9222720880        8.4553557934
  C         7.9711611019        0.6824950891        1.0603156288
  S         7.5269468664        1.8893749559        2.3455081911
  O         6.3013268930        2.5566528501        1.8482600907
  C         6.9154555690        0.6746884437        3.5830290103
  H         8.7973704486        0.3588616419        1.4008277186
  H         7.1570268353        0.0027581687        0.8931257025
  H         8.2279925696        1.2006085744        0.0832996168
  H         6.1698942386        0.0362272713        3.1178615146
  H         7.6189317255        0.4049120463        4.3024384600
  H         6.4665396539        1.2792204952        4.3638877637
  C         7.8108643852        7.6246323634        8.4808016667
  S         7.7910099320        6.8771985898        6.8132418386
  O         9.0486217722        7.3897539108        6.1711517106
  C         8.1313022753        5.1810951758        7.3623855346
  H         6.8209862746        7.2582387213        8.9383519159
  H         8.6920959262        7.3373221786        8.9529522119
  H         7.8568047880        8.6870766606        8.3248260052
  H         9.0153097527        5.1594179459        8.0087132107
  H         7.2629774156        4.7778423766        7.8948309853
  H         8.3636671783        4.5463435222        6.4767297623
  C         3.8947360958        4.3560012834        1.8307223405
  S         3.1730442521        4.3733564744        3.5056413682
  O         2.1457672084        3.3098217947        3.5206602536
  C         4.6629526821        3.6681177272        4.3314699553
  H         4.6555385299        5.1930905105        1.6989219240
  H         4.3080037346        3.3233979697        1.6904525505
  H         3.0471282161        4.6228843488        1.1974216044
  H         5.0491617760        2.7986572745        3.8329199573
  H         5.4839433662        4.4424476463        4.3319356195
  H         4.3883236300        3.4278202789        5.3149903863
  C         4.1694006738        0.5061932944        0.8223449335
  S         2.7763487114        0.6429961872        2.0031277309
  O         3.3258361758        1.4840979711        3.0896416113
  C         1.7254077965        1.7300348607        0.9735362010
  H         3.7457289426       -0.1179261969       -0.0341364331
  H         4.4617066144        1.4319850528        0.3824168796
  H         4.9141707885       -0.0520492298        1.3907600651
  H         2.1143973459        2.6621465310        0.7594557811
  H         1.3855891116        1.1488493873        0.0791512724
  H         0.9600868037        2.1116666008        1.5896386655
  C         8.3325924390        4.2180907445        3.4326500280
  S         9.0743132999        4.3450829134        1.7484808633
  O         8.9711167658        3.0002968696        1.1241600505
  C         7.7085557303        5.3553097077        1.0405348938
  H         8.2820914024        5.1073892619        3.8950864632
  H         7.2950623469        3.8957057396        3.3883434802
  H         8.9546178245        3.5689231018        4.0202275562
  H         6.7799013978        4.7812100715        1.3024837370
  H         7.7773859733        6.3577243973        1.4428442092
  H         7.8491544119        5.4146023139        0.0107924773
  C         6.5834683385        8.3633730175        5.5217130116
  S         7.5437754508        7.1393498727        4.5347080729
  O         6.5480079902        6.4231576475        3.6849398738
  C         8.3210551057        8.3666089720        3.3906368983
  H         7.2558132557        8.9678331013        6.2060248246
  H         5.9996198678        8.9453477745        4.8932683531
  H         5.8875011746        7.8022568231        6.1131808293
  H         7.7163707370        8.8224603051        2.6062112575
  H         9.0534272273        8.9617102122        4.0143340939
  H         8.7508665401        7.7848862174        2.6454585847
     100
 i =        9, time =        4.500, E =      -409.8078280467
  C         2.4186507472        6.3718932921        5.3291561428
  S         3.7949263125        6.7953577523        4.1885774895
  O         3.2958821963        6.4904176001        2.7978721524
  C         3.6351604384        8.5250891581        4.3401514210
  H         2.7722832319        6.6035713885        6.3482151791
  H         1.4820421235        6.8971432673        5.1013988174
  H         2.1401257556        5.3313699121        5.3162162235
  H         2.6099320272        8.7632918965        4.1404453799
  H         3.9889279203        8.7020900708        5.2085848799
  H         4.2230588669        9.1422968244        3.6441489812
  C         0.9373421598        8.3429338529        1.8496113232
  S         1.1579246960        6.6092066225        2.4440240527
  O        -0.0603067464        6.3099775058        3.2053093915
  C         0.8787229227        5.9299557144        0.7768512480
  H         1.6716134122        8.5393502222        1.0807920223
  H         0.1323858671        8.0892877653        1.1719328677
  H         0.9210204664        8.9366213385        2.7270003537
  H         0.0721750163        6.2709731703        0.3156825873
  H         1.7732093595        6.3601171223        0.2519530924
  H         1.1079974192        4.9361125491        0.6347457105
  C         3.6180126363        1.0354564124        5.9359630436
  S         1.9544321284        1.6664214042        5.3329054710
  O         1.5387961974        0.7860467646        4.2177965058
  C         1.0125814205        1.0581393720        6.8099683446
  H         3.8320123527        1.7039296295        6.7285937927
  H         3.4792807411        0.0731864490        6.4902745486
  H         4.3188202442        1.1312188179        5.1395249272
  H         1.2667555709        0.0032170362        7.0008000028
  H         1.3134225379        1.6383973513        7.6866472269
  H        -0.0587689824        1.1930706601        6.5981067783
  C         4.2829077006        4.4791939648        7.7022088418
  S         2.9036645652        3.2464564905        7.7856374930
  O         3.2170255863        2.4935961501        9.0002948144
  C         1.6326917717        4.4654569099        8.1661318595
  H         4.2775458997        5.0855629673        6.7734749288
  H         4.2517481608        4.9938521812        8.6501354569
  H         5.1855502275        3.8872556086        7.6162414608
  H         2.1071022501        4.9836128711        8.8605840252
  H         1.5038612858        5.0991093904        7.2577029754
  H         0.7270433589        3.9129686453        8.4415797587
  C         7.9606278836        0.6951854836        1.0556788204
  S         7.5258692102        1.8845030557        2.3428714727
  O         6.2932342295        2.5585775002        1.8454564994
  C         6.8922393163        0.6900960063        3.5870217432
  H         8.8082455547        0.4426538658        1.4133461722
  H         7.1566803127        0.0063046433        0.8887654932
  H         8.2109111214        1.2009651426        0.0700324986
  H         6.1443723566        0.0354176939        3.1353506596
  H         7.5513705195        0.4956242722        4.4418434501
  H         6.4374155787        1.3506209532        4.3563415927
  C         7.8083590026        7.6231989954        8.4742668583
  S         7.7887796904        6.8739802905        6.8207621899
  O         9.0577616065        7.4035823658        6.1828472482
  C         8.1257381537        5.1820752075        7.3611268534
  H         6.8119823104        7.2795233130        8.9211790298
  H         8.6962633699        7.3729585394        8.9587819452
  H         7.8801917644        8.6913061969        8.3000594538
  H         8.9952833250        5.1676311442        7.9946958050
  H         7.2526036561        4.7771079437        7.8947464597
  H         8.3531785625        4.5481404078        6.4736934535
  C         3.8984278348        4.3569302866        1.8337213319
  S         3.1770417971        4.3691922513        3.5053216049
  O         2.1433810097        3.3130333427        3.5171455067
  C         4.6687552979        3.6647199949        4.3320727157
  H         4.6528048204        5.2011411406        1.6817852909
  H         4.3259290071        3.3164697797        1.7056928261
  H         3.0450670633        4.6354285843        1.2344738628
  H         5.0808480764        2.7933854230        3.8234595219
  H         5.4908512074        4.4476380426        4.3268896150
  H         4.3624706357        3.4261116591        5.3553166702
  C         4.1737503101        0.4990990098        0.8285800453
  S         2.7746483070        0.6432966852        2.0024895629
  O         3.3393674794        1.4833342918        3.0851557516
  C         1.7180194780        1.7169076408        0.9829098199
  H         3.7495840261       -0.1109189051       -0.0196287034
  H         4.4959531062        1.4249956553        0.3574893117
  H         4.9028470879       -0.0708206776        1.4124021798
  H         2.0276153834        2.7081904444        0.8408004788
  H         1.3871620397        1.1748819821        0.0721012852
  H         0.9675253647        2.0768728399        1.6170352811
  C         8.3278276815        4.2101545416        3.4380228446
  S         9.0663333524        4.3390140006        1.7572795092
  O         8.9635516291        2.9962102762        1.1175809577
  C         7.7047970713        5.3576340490        1.0470812425
  H         8.2438110050        5.0816793886        3.9163538401
  H         7.2779315641        3.8877644434        3.4184304863
  H         8.9589650350        3.5449269545        4.0340288610
  H         6.7912795751        4.7818345849        1.3097736120
  H         7.7796543776        6.3496082371        1.4494948611
  H         7.8459478163        5.4085317004        0.0452871029
  C         6.5813493930        8.3635708069        5.5249307847
  S         7.5407016366        7.1442097066        4.5309189595
  O         6.5434648520        6.4289724090        3.6763450912
  C         8.3255383845        8.3567257097        3.3785956030
  H         7.2303516931        8.9772602940        6.2222351907
  H         5.9618063386        8.9543320836        4.8870573396
  H         5.8600766437        7.7991476157        6.0951580989
  H         7.7848194626        8.7518749703        2.4745025514
  H         9.0544226660        8.9496926924        4.0126254101
  H         8.7148467950        7.7528258056        2.6585389241
     100
 i =       12, time =        6.000, E =      -409.9352089925
  C         2.4332808548        6.3790671295        5.3360888274
  S         3.8024799407        6.7979934225        4.1929043256
  O         3.2964081292        6.4999205671        2.7895578279
  C         3.6561129343        8.4801669661        4.3186103508
  H         2.7941063765        6.6115083664        6.3506309485
  H         1.4842934702        6.8724015019        5.1241210565
  H         2.1275874578        5.3404680805        5.3222748597
  H         2.6404873987        8.7374816257        4.1344626811
  H         4.1046465035        8.5776291587        5.2682178500
  H         4.2182191190        9.1112794464        3.6706379648
  C         0.9454151909        8.3373695938        1.8470786755
  S         1.1680798042        6.6047292753        2.4453569194
  O        -0.0494600427        6.3105561998        3.2073916467
  C         0.8981639344        5.9618054355        0.7742686781
  H         1.6034461135        8.4917476227        1.0024711803
  H         0.1292531428        7.9785367075        1.1392308774
  H         0.9534141559        8.9480444152        2.7018413612
  H         0.0780745764        6.2813983206        0.2492892812
  H         1.7695380637        6.4851643365        0.3154851019
  H         1.2395145620        4.9693613335        0.5110169094
  C         3.6148643546        1.0541858969        5.9660089864
  S         1.9539821494        1.6686834442        5.3390744367
  O         1.5291458242        0.7854585652        4.2149800503
  C         1.0004845304        1.0610052453        6.8102239142
  H         3.8113989163        1.7660299087        6.7397881837
  H         3.4708681921        0.1474472117        6.6025435673
  H         4.3385279552        1.1913471674        5.1894799107
  H         1.2553606711        0.0147345876        7.0130671376
  H         1.3247017125        1.6403379170        7.6847335987
  H        -0.0846543961        1.1914425136        6.5620167071
  C         4.2840319246        4.4922368452        7.6974610711
  S         2.9063866030        3.2542902177        7.7847920472
  O         3.2532512297        2.4982662104        8.9832631740
  C         1.6406094379        4.4561546390        8.1482722349
  H         4.3093925281        5.0932018648        6.7973543471
  H         4.2484283692        5.0050245815        8.6818710388
  H         5.1988303366        3.8663467160        7.6110308804
  H         2.2116975604        4.9757957261        8.8131309241
  H         1.5390906009        5.0941617859        7.2328168233
  H         0.7631709022        3.8917236777        8.4303286837
  C         7.9376792038        0.7201890099        1.0435309571
  S         7.5265356971        1.8773915555        2.3403528302
  O         6.2786328484        2.5639868713        1.8399018999
  C         6.8566365146        0.7197287857        3.5885385049
  H         8.8827410031        0.5248680079        1.4434258659
  H         7.1427947378       -0.0063061823        0.8768728472
  H         8.1836936614        1.1988876902        0.0714909147
  H         6.1000900270        0.0294746001        3.1719689941
  H         7.4560540080        0.6179446922        4.6061230255
  H         6.3582929097        1.4731508075        4.3170295448
  C         7.8011735128        7.6242063422        8.4618425140
  S         7.7909038956        6.8639314852        6.8324712204
  O         9.0713647044        7.4269781508        6.1962338373
  C         8.1162508527        5.1892039581        7.3534705367
  H         6.8277505251        7.3375967471        8.8904414243
  H         8.7210385351        7.4193132989        8.9743791745
  H         7.9056086301        8.7045381554        8.2586687362
  H         8.9552458294        5.1822434666        7.9682112643
  H         7.2437495919        4.7894231113        7.8608317918
  H         8.3303596758        4.5756616670        6.4569108965
  C         3.9035116357        4.3501761476        1.8434457216
  S         3.1818606711        4.3639667580        3.5051022844
  O         2.1363658186        3.3213609373        3.5094161960
  C         4.6793606826        3.6636675760        4.3351641910
  H         4.6274827940        5.1972959381        1.6671971686
  H         4.3279573585        3.3336555892        1.7220002576
  H         3.0497197401        4.6296495056        1.2826306112
  H         5.1216046041        2.8035621733        3.8006116583
  H         5.4577084333        4.4615311940        4.3343662385
  H         4.3193215941        3.4280245059        5.4066273965
  C         4.1781542169        0.4845856732        0.8378381268
  S         2.7746344227        0.6436909475        1.9990893957
  O         3.3592910103        1.4832691266        3.0770142328
  C         1.7086621613        1.6986065472        0.9992363745
  H         3.7463597156       -0.1079964785       -0.0013184456
  H         4.5455996893        1.4079235257        0.3528756891
  H         4.8891307071       -0.0893964926        1.4120243041
  H         1.9060306842        2.7477529959        0.9842445007
  H         1.3769848045        1.2267435471        0.0589254713
  H         0.9868128638        1.9771468698        1.6899001403
  C         8.3147136332        4.1928928733        3.4462006282
  S         9.0519344715        4.3307816155        1.7714647783
  O         8.9483811531        2.9929325406        1.1083790233
  C         7.6934731810        5.3542169510        1.0633323031
  H         8.1960555072        5.0884598893        3.9651198160
  H         7.2671442141        3.8735955584        3.4479517960
  H         8.9699103791        3.5185343455        4.0367697765
  H         6.8016987925        4.7787807097        1.3145089403
  H         7.7580704101        6.3370864270        1.4680029312
  H         7.8525688927        5.4011600933        0.0849417596
  C         6.5684432465        8.3621942227        5.5305740975
  S         7.5347208839        7.1529910866        4.5256618961
  O         6.5337045167        6.4362028226        3.6610309088
  C         8.3342777040        8.3421445269        3.3632792691
  H         7.1869995462        9.0036477278        6.2236286353
  H         5.9159737872        8.9672094952        4.8732609894
  H         5.8228510582        7.8056944795        6.0782800160
  H         7.8873723942        8.6438748241        2.3125954336
  H         9.0459543276        8.9047835816        3.9957005308
  H         8.6794200360        7.6881708034        2.7043171176
     100
 i =        1, time =        0.500, E =      -409.0748731003
  C         2.3772192574        6.3910706901        5.3133026510
  S         3.7749373149        6.7941405570        4.1871934545
  O         3.2979995718        6.4690874449        2.8259054392
  C         3.5938750597        8.6128969008        4.3596262172
  H         2.6870983135        6.6466780044        6.3235170323
  H         1.5079536205        6.9574602508        5.0198698316
  H         2.1737545412        5.3217996072        5.2502932801
  H         2.5427752388        8.8718076407        4.1715738802
  H         3.8894090408        8.8951877113        5.3495326620
  H         4.2365082203        9.1089018958        3.6238999252
  C         0.9255456635        8.3500864184        1.8467864396
  S         1.1447751468        6.6142513442        2.4321169866
  O        -0.0690966853        6.3044013395        3.2111940293
  C         0.8692616082        5.8639826095        0.7750846830
  H         1.7844392248        8.6113715404        1.2351359190
  H         0.0246488863        8.4098852720        1.2782768901
  H         0.8882821492        8.9878414225        2.7290750351
  H        -0.0432683907        6.2701395030        0.3488536231
  H         1.7378271097        6.1094852121        0.1538270502
  H         0.7971587269        4.8019463622        0.8945903583
  C         3.5990568024        1.0055890721        5.8836232475
  S         1.9651052393        1.6606386964        5.3293270423
  O         1.5438647413        0.7884405504        4.2157061671
  C         1.0495532093        1.0572632114        6.8104334931
  H         3.9182799080        1.5987453207        6.7205617915
  H         3.4913442613       -0.0274648825        6.1764034117
  H         4.3027830819        1.0913129659        5.0623487916
  H         1.2842546314        0.0064956067        6.9641868124
  H         1.3568967819        1.6497884086        7.6642018079
  H        -0.0160574141        1.1954825858        6.6298630105
  C         4.2825585627        4.4519671430        7.6964157558
  S         2.9022809478        3.2340388809        7.7817151089
  O         3.1333130369        2.4648467988        9.0195150335
  C         1.6234458747        4.4841272082        8.1985541184
  H         4.1492229492        5.0703059845        6.8080616687
  H         4.2640498997        5.0484996803        8.5940026143
  H         5.1998697410        3.9041065028        7.6084927904
  H         1.9777226472        5.0936949535        9.0371841542
  H         1.4594904720        5.0973211957        7.3233384321
  H         0.6974023326        3.9609002132        8.4699143809
  C         7.9916300622        0.6658455457        1.0653172702
  S         7.5342598873        1.9000212046        2.3535809477
  O         6.3149733499        2.5663060403        1.8524810738
  C         6.9512236567        0.6469438926        3.5697805924
  H         8.8501645947        0.1241401472        1.4173883628
  H         7.1511188152       -0.0147320687        0.9133385489
  H         8.2293737592        1.2023434875        0.1428244650
  H         6.2561815438       -0.0117200685        3.0774597093
  H         7.8049307058        0.1172701852        3.9453648753
  H         6.4759618415        1.1726374390        4.3872405776
  C         7.8116553829        7.6153641786        8.4840175634
  S         7.7908655825        6.8869585354        6.7960039332
  O         9.0301823073        7.3632672853        6.1465787485
  C         8.1442941958        5.1744749671        7.3620648419
  H         6.9155554539        7.2575955876        9.0006500075
  H         8.7087127608        7.2963439974        8.9858305171
  H         7.7921508752        8.6997698173        8.3851203176
  H         9.0158100931        5.1865272382        8.0306626686
  H         7.2700220716        4.8054666793        7.8905035512
  H         8.3483031131        4.5569554578        6.4809534739
  C         3.8809109620        4.3586290982        1.8156234772
  S         3.1598296802        4.3872856136        3.5062634676
  O         2.1442846699        3.3171331828        3.5258761136
  C         4.6499617386        3.6756416134        4.3212881753
  H         4.6553352279        5.1154952276        1.7572206803
  H         4.2846264157        3.3616984676        1.6322746931
  H         3.0834494055        4.5998340633        1.1192479970
  H         4.9620602661        2.7838792213        3.7985002940
  H         5.4415042345        4.4244121456        4.2900619113
  H         4.4013704637        3.4435489767        5.3285026049
  C         4.1534110482        0.5088713217        0.7981835948
  S         2.7779889410        0.6427810559        2.0105619260
  O         3.2961159794        1.4960604622        3.0989962889
  C         1.7495097717        1.7480878392        0.9544329757
  H         3.7888197069       -0.0942369857       -0.0432435565
  H         4.4299552271        1.4857805299        0.4617269665
  H         4.9761814333       -0.0075670196        1.2978577363
  H         2.3545630454        2.5756426868        0.6046324546
  H         1.3852767231        1.1600520685        0.1127910926
  H         0.9211391225        2.1247719069        1.5467483188
  C         8.3447640359        4.2241074213        3.4117388170
  S         9.0959491526        4.3577962994        1.7330059977
  O         8.9847937578        3.0115993534        1.1348707611
  C         7.7094149186        5.3401851374        1.0248652509
  H         8.3658705355        5.1956393385        3.8618179177
  H         7.3221419501        3.8818554150        3.3148178099
  H         8.9362690912        3.5313490257        3.9821792172
  H         6.7824671214        4.8262724057        1.2561065491
  H         7.7484881227        6.3335629618        1.4623815643
  H         7.8574336039        5.4104634940       -0.0493265146
  C         6.5972060047        8.3556554188        5.5261138481
  S         7.5496038160        7.1301345062        4.5365197516
  O         6.5483724533        6.4196197969        3.7101986057
  C         8.3024811600        8.3888929703        3.4204386542
  H         7.2997928222        8.9272940830        6.1313033185
  H         6.0492488021        9.0029927348        4.8561244792
  H         5.9286952795        7.8141871883        6.1606773598
  H         7.5248697441        9.0273370758        3.0106864257
  H         9.0208228541        8.9598049154        4.0008382923
  H         8.8029246240        7.8591424748        2.6172867282
     100
 i =        1, time =        0.500, E =      -409.0748730878
  C         2.3772192584        6.3910706904        5.3133026512
  S         3.7749373184        6.7941405614        4.1871934612
  O         3.2979995711        6.4690874358        2.8259054317
  C         3.5938750572        8.6128968977        4.3596262199
  H         2.6870983196        6.6466780069        6.3235170207
  H         1.5079536268        6.9574602574        5.0198698323
  H         2.1737545342        5.3217996102        5.2502932864
  H         2.5427752387        8.8718076629        4.1715738746
  H         3.8894090361        8.8951877020        5.3495326556
  H         4.2365082205        9.1089019235        3.6238999139
  C         0.9255456535        8.3500864141        1.8467864417
  S         1.1447751475        6.6142513452        2.4321169907
  O        -0.0690966842        6.3044013402        3.2111940363
  C         0.8692616177        5.8639826068        0.7750846755
  H         1.7844392504        8.6113716028        1.2351358490
  H         0.0246489209        8.4098853063        1.2782768722
  H         0.8882821673        8.9878413857        2.7290750668
  H        -0.0432683927        6.2701394728        0.3488536246
  H         1.7378271012        6.1094852332        0.1538270502
  H         0.7971587087        4.8019465117        0.8945902930
  C         3.5990567977        1.0055890713        5.8836232456
  S         1.9651052409        1.6606386957        5.3293270413
  O         1.5438647415        0.7884405516        4.2157061671
  C         1.0495532074        1.0572632107        6.8104334964
  H         3.9182799370        1.5987453253        6.7205617983
  H         3.4913442555       -0.0274648795        6.1764034128
  H         4.3027830966        1.0913129769        5.0623487724
  H         1.2842546336        0.0064956040        6.9641868053
  H         1.3568967775        1.6497884012        7.6642017953
  H        -0.0160574105        1.1954825856        6.6298630110
  C         4.2825585621        4.4519671421        7.6964157555
  S         2.9022809486        3.2340388808        7.7817151096
  O         3.1333130343        2.4648467977        9.0195150347
  C         1.6234458754        4.4841272131        8.1985541188
  H         4.1492229485        5.0703059746        6.8080616697
  H         4.2640498975        5.0484996803        8.5940026019
  H         5.1998697356        3.9041065055        7.6084927901
  H         1.9777226470        5.0936949369        9.0371841237
  H         1.4594904668        5.0973211967        7.3233384375
  H         0.6974023370        3.9609002112        8.4699143739
  C         7.9916300637        0.6658455438        1.0653172697
  S         7.5342598833        1.9000212009        2.3535809527
  O         6.3149733468        2.5663060470        1.8524810659
  C         6.9512236546        0.6469439026        3.5697805951
  H         8.8501645953        0.1241401493        1.4173883653
  H         7.1511188156       -0.0147320689        0.9133385503
  H         8.2293737669        1.2023434626        0.1428244435
  H         6.2561815720       -0.0117200495        3.0774596884
  H         7.8049306792        0.1172702315        3.9453648297
  H         6.4759617723        1.1726374705        4.3872406170
  C         7.8116553844        7.6153641754        8.4840175623
  S         7.7908655824        6.8869585335        6.7960039363
  O         9.0301823127        7.3632672889        6.1465787437
  C         8.1442941936        5.1744749686        7.3620648437
  H         6.9155554482        7.2575955922        9.0006500118
  H         8.7087127507        7.2963440118        8.9858305126
  H         7.7921508764        8.6997698156        8.3851203186
  H         9.0158100890        5.1865272313        8.0306626680
  H         7.2700220832        4.8054666782        7.8905035527
  H         8.3483031074        4.5569554627        6.4809534724
  C         3.8809109643        4.3586291001        1.8156234774
  S         3.1598296742        4.3872856129        3.5062634636
  O         2.1442846730        3.3171331783        3.5258761165
  C         4.6499617363        3.6756416132        4.3212881750
  H         4.6553352305        5.1154952143        1.7572206553
  H         4.2846264075        3.3616984567        1.6322746997
  H         3.0834493894        4.5998340632        1.1192480086
  H         4.9620602786        2.7838792364        3.7985002840
  H         5.4415042469        4.4244121360        4.2900619177
  H         4.4013704700        3.4435489709        5.3285026094
  C         4.1534110490        0.5088713197        0.7981835952
  S         2.7779889410        0.6427810569        2.0105619273
  O         3.2961159772        1.4960604677        3.0989962900
  C         1.7495097723        1.7480878367        0.9544329721
  H         3.7888197092       -0.0942369801       -0.0432435667
  H         4.4299552302        1.4857805264        0.4617269605
  H         4.9761814304       -0.0075670253        1.2978577300
  H         2.3545630658        2.5756426951        0.6046324290
  H         1.3852767198        1.1600520957        0.1127910918
  H         0.9211391381        2.1247718810        1.5467483121
  C         8.3447640371        4.2241074167        3.4117388150
  S         9.0959491462        4.3577962939        1.7330060034
  O         8.9847937669        3.0115993621        1.1348707578
  C         7.7094149176        5.3401851351        1.0248652536
  H         8.3658705429        5.1956393622        3.8618178962
  H         7.3221419418        3.8818554241        3.3148178215
  H         8.9362691027        3.5313490476        3.9821792221
  H         6.7824671204        4.8262724148        1.2561065437
  H         7.7484881246        6.3335629456        1.4623815464
  H         7.8574336308        5.4104634812       -0.0493265232
  C         6.5972060071        8.3556554172        5.5261138449
  S         7.5496038157        7.1301345082        4.5365197495
  O         6.5483724471        6.4196197951        3.7101986051
  C         8.3024811868        8.3888929446        3.4204386467
  H         7.2997928260        8.9272940924        6.1313033194
  H         6.0492487787        9.0029927513        4.8561244689
  H         5.9286952677        7.8141871837        6.1606773542
  H         7.5248696574        9.0273371042        3.0106865436
  H         9.0208228473        8.9598049345        4.0008382756
  H         8.8029246718        7.8591424931        2.6172867048
     100
 i =        7, time =        3.500, E =      -409.6835950386
  C         2.4096799620        6.3716912616        5.3222357280
  S         3.7875516634        6.7962845657        4.1868721982
  O         3.2952876073        6.4853911814        2.8045266937
  C         3.6253061203        8.5550278128        4.3516416845
  H         2.7485953681        6.6065057881        6.3408932741
  H         1.4841130880        6.9101517385        5.0815686096
  H         2.1519572707        5.3258784860        5.2993758250
  H         2.5831507016        8.7854411164        4.1465046056
  H         3.9364933639        8.7737383623        5.2028864463
  H         4.2289978340        9.1503827480        3.6366985561
  C         0.9287628967        8.3463008305        1.8447905129
  S         1.1543792135        6.6115054065        2.4411433283
  O        -0.0640283247        6.3084752327        3.2041746695
  C         0.8709531164        5.9062543701        0.7763657621
  H         1.7172808896        8.5794617287        1.1314306151
  H         0.1177131215        8.1837390221        1.2064482540
  H         0.9083444322        8.9375285198        2.7497391299
  H         0.0535123450        6.2554552111        0.3423671059
  H         1.7767447911        6.2755467054        0.2107940321
  H         1.0093201045        4.9129722939        0.7092498302
  C         3.6162645095        1.0252192708        5.9192461594
  S         1.9565250477        1.6655192849        5.3314669955
  O         1.5432730963        0.7881240595        4.2158496826
  C         1.0184169355        1.0563872289        6.8119410275
  H         3.8502762221        1.6675855230        6.7203070883
  H         3.4773663839        0.0362733993        6.3996676286
  H         4.3103542718        1.1044635827        5.1079500536
  H         1.2803966435       -0.0034853131        6.9849639008
  H         1.3074293659        1.6431140777        7.6765513043
  H        -0.0424283417        1.1890734922        6.6187993283
  C         4.2815942632        4.4710926049        7.7042197277
  S         2.9015933773        3.2419089017        7.7846091513
  O         3.1931962364        2.4861595706        9.0083789260
  C         1.6326015653        4.4707729631        8.1761263977
  H         4.2419062311        5.0862937244        6.7691284031
  H         4.2473239585        5.0004976243        8.6372794790
  H         5.1811700975        3.8941085872        7.6233733550
  H         2.0509258438        5.0084943420        8.9134429601
  H         1.4871591132        5.0923779311        7.2834516502
  H         0.6941785827        3.9222720502        8.4553558052
  C         7.9711611043        0.6824950910        1.0603156092
  S         7.5269468476        1.8893749325        2.3455082182
  O         6.3013268915        2.5566528853        1.8482600614
  C         6.9154555328        0.6746884946        3.5830290710
  H         8.7973703550        0.3588616486        1.4008277365
  H         7.1570268417        0.0027581743        0.8931257403
  H         8.2279925892        1.2006084562        0.0832994935
  H         6.1698943477        0.0362273763        3.1178614030
  H         7.6189315034        0.4049123602        4.3024385301
  H         6.4665392102        1.2792205563        4.3638878804
  C         7.8108643822        7.6246323530        8.4808016453
  S         7.7910099393        6.8771985754        6.8132418455
  O         9.0486217877        7.3897539267        6.1711517021
  C         8.1313022634        5.1810951907        7.3623855507
  H         6.8209862614        7.2582387396        8.9383519178
  H         8.6920959005        7.3373222481        8.9529522142
  H         7.8568048171        8.6870766648        8.3248260631
  H         9.0153097341        5.1594178021        8.0087131416
  H         7.2629774560        4.7778423883        7.8948310457
  H         8.3636671035        4.5463435397        6.4767297583
  C         3.8947361176        4.3560012825        1.8307223476
  S         3.1730442233        4.3733564703        3.5056413521
  O         2.1457672026        3.3098217774        3.5206602497
  C         4.6629526552        3.6681177378        4.3314699381
  H         4.6555385599        5.1930904316        1.6989218042
  H         4.3080037404        3.3233979650        1.6904525485
  H         3.0471281361        4.6228843799        1.1974216907
  H         5.0491618154        2.7986573402        3.8329199105
  H         5.4839434411        4.4424476339        4.3319356822
  H         4.3883236556        3.4278202227        5.3149903956
  C         4.1694006761        0.5061932862        0.8223449331
  S         2.7763487174        0.6429961918        2.0031277411
  O         3.3258361585        1.4840979821        3.0896416110
  C         1.7254078103        1.7300348395        0.9735361618
  H         3.7457289384       -0.1179261778       -0.0341364600
  H         4.4617066811        1.4319850098        0.3824168584
  H         4.9141707753       -0.0520492326        1.3907600414
  H         2.1143975319        2.6621465787        0.7594557128
  H         1.3855890813        1.1488495725        0.0791512008
  H         0.9600867497        2.1116665661        1.5896386282
  C         8.3325924382        4.2180907505        3.4326500175
  S         9.0743132554        4.3450828766        1.7484808976
  O         8.9711168425        3.0002969128        1.1241599980
  C         7.7085557105        5.3553096887        1.0405348960
  H         8.2820914125        5.1073893847        3.8950863289
  H         7.2950623083        3.8957058098        3.3883434740
  H         8.9546179618        3.5689232118        4.0202275038
  H         6.7799013804        4.7812101600        1.3024836947
  H         7.7773860664        6.3577243153        1.4428441572
  H         7.8491545688        5.4146021909        0.0107924602
  C         6.5834683573        8.3633729878        5.5217129924
  S         7.5437754451        7.1393498970        4.5347080501
  O         6.5480079708        6.4231576337        3.6849398770
  C         8.3210551802        8.3666089100        3.3906368495
  H         7.2558132893        8.9678331003        6.2060248087
  H         5.9996198281        8.9453479036        4.8932683630
  H         5.8875010411        7.8022568419        6.1131807730
  H         7.7163709212        8.8224600482        2.6062116269
  H         9.0534271251        8.9617103388        4.0143339338
  H         8.7508668206        7.7848863544        2.6454586009
     100
 i =        3, time =        1.500, E =      -409.2840314434
  C         2.3873524298        6.3830717418        5.3152206744
  S         3.7778196882        6.7937708683        4.1888276761
  O         3.2968063396        6.4732172726        2.8179824823
  C         3.6031704601        8.6000459187        4.3601440153
  H         2.7134833788        6.6343752780        6.3201633395
  H         1.5023131751        6.9404955512        5.0360072247
  H         2.1735721446        5.3250308852        5.2665511467
  H         2.5397292868        8.8414759284        4.1608395353
  H         3.8912657038        8.8733930617        5.2998028463
  H         4.2426435731        9.1305680201        3.6289517365
  C         0.9220803665        8.3513270567        1.8433030066
  S         1.1482080521        6.6126810786        2.4339338092
  O        -0.0706006680        6.3062145137        3.2077724386
  C         0.8677205553        5.8702422671        0.7771045663
  H         1.7759232388        8.6191564358        1.2141144164
  H         0.0664441921        8.3546402860        1.2634363709
  H         0.8961366863        8.9696306284        2.7439227244
  H        -0.0249433671        6.2657092689        0.3529144962
  H         1.7555576160        6.1412003629        0.1602675711
  H         0.8426007599        4.8466481848        0.8460027865
  C         3.6049740760        1.0114717356        5.8927282929
  S         1.9609129605        1.6625399735        5.3284035852
  O         1.5477307093        0.7882169469        4.2139777954
  C         1.0371014308        1.0555524309        6.8110914941
  H         3.8942528600        1.6056203757        6.7215592873
  H         3.4954726435       -0.0114244749        6.2384453666
  H         4.3060238486        1.0790711385        5.0711069675
  H         1.2772900102        0.0033732852        6.9655318442
  H         1.3387673161        1.6484573223        7.6642791212
  H        -0.0378925107        1.1942560652        6.6269553506
  C         4.2820926135        4.4564332320        7.6987448713
  S         2.8997261387        3.2350141074        7.7837741996
  O         3.1477405767        2.4723952319        9.0196342682
  C         1.6269904557        4.4801896455        8.1912004502
  H         4.1826052556        5.0846012906        6.7967811038
  H         4.2552267697        5.0364880212        8.6051407768
  H         5.1839445257        3.9058065727        7.6151850764
  H         1.9881236285        5.0871890001        9.0139631138
  H         1.4689159346        5.0974919076        7.3196710130
  H         0.6771257704        3.9501264617        8.4650631365
  C         7.9877461864        0.6695108246        1.0605350177
  S         7.5320301886        1.8968366337        2.3528991965
  O         6.3110878705        2.5636935642        1.8507093086
  C         6.9456475122        0.6507293042        3.5730448647
  H         8.8248863793        0.1776371147        1.4089729785
  H         7.1521252216       -0.0082739769        0.9081437647
  H         8.2426303437        1.1964951341        0.1210188300
  H         6.2371345669        0.0080035239        3.0918061002
  H         7.7628605487        0.1849584779        4.0288461540
  H         6.4900722412        1.1875727887        4.3812934538
  C         7.8125192751        7.6171779778        8.4820448170
  S         7.7916500266        6.8849458673        6.8012258635
  O         9.0351274020        7.3702523094        6.1529234002
  C         8.1396300477        5.1751979625        7.3642068600
  H         6.8804124463        7.2538595615        8.9822775356
  H         8.6988614776        7.2896166471        8.9684594894
  H         7.8148560095        8.6930553810        8.3652737211
  H         9.0269878072        5.1707350325        8.0380489329
  H         7.2709614859        4.7966173395        7.9026246110
  H         8.3599033810        4.5523849807        6.4758686164
  C         3.8854191027        4.3595635082        1.8200923357
  S         3.1632061275        4.3831003511        3.5061862751
  O         2.1467162180        3.3143164293        3.5250889668
  C         4.6542141253        3.6718853166        4.3274241211
  H         4.6567730699        5.1453228645        1.7366773449
  H         4.2835553345        3.3534716097        1.6569719137
  H         3.0592784632        4.6163290095        1.1454888899
  H         5.0003875588        2.7935927440        3.8230718731
  H         5.4511218725        4.4367928040        4.3009009229
  H         4.4095058861        3.4301329564        5.2966325553
  C         4.1601264558        0.5144679081        0.8062298603
  S         2.7775465904        0.6407646872        2.0084270288
  O         3.3021559459        1.4908737034        3.0988073781
  C         1.7442304635        1.7478830656        0.9564516005
  H         3.7649492942       -0.1079138443       -0.0433147176
  H         4.4216825801        1.4580227773        0.4481617219
  H         4.9608852153       -0.0247287275        1.3286056776
  H         2.2908909001        2.5869703401        0.6256335822
  H         1.3861788181        1.1562731648        0.1022300714
  H         0.9362594972        2.1336149082        1.5465129973
  C         8.3400756068        4.2260081673        3.4204693965
  S         9.0913034075        4.3553056961        1.7351307975
  O         8.9819128459        3.0081847786        1.1327379939
  C         7.7088846052        5.3471986026        1.0283763785
  H         8.3470240993        5.1711299840        3.8657843215
  H         7.3179987304        3.8936308626        3.3398717085
  H         8.9472881095        3.5584300681        3.9840662310
  H         6.7869796661        4.8093816676        1.2715620427
  H         7.7540246600        6.3498511412        1.4476441404
  H         7.8499030117        5.4141198815       -0.0527739611
  C         6.5899715634        8.3568978290        5.5229251688
  S         7.5492816152        7.1315036785        4.5363750971
  O         6.5475208229        6.4187988366        3.7003009823
  C         8.3069678238        8.3849593902        3.4123623453
  H         7.2875322165        8.9406650465        6.1617888670
  H         6.0444725393        8.9822836728        4.8683920420
  H         5.9344818341        7.8138254322        6.1469803452
  H         7.5751893138        8.9840981711        2.9049656425
  H         9.0333405705        8.9635845611        4.0079448735
  H         8.7944890571        7.8429357737        2.6296665553
     100
 i =        3, time =        1.500, E =      -409.2840313303
  C         2.3873524395        6.3830717324        5.3152206663
  S         3.7778197165        6.7937709297        4.1888277402
  O         3.2968063156        6.4732171406        2.8179823938
  C         3.6031704337        8.6000459003        4.3601440431
  H         2.7134835313        6.6343753387        6.3201632255
  H         1.5023133424        6.9404956140        5.0360073058
  H         2.1735720962        5.3250308293        5.2665511130
  H         2.5397293662        8.8414760823        4.1608395024
  H         3.8912655696        8.8733928780        5.2998027413
  H         4.2426435671        9.1305682457        3.6289516917
  C         0.9220802854        8.3513270089        1.8433029860
  S         1.1482080671        6.6126811178        2.4339338729
  O        -0.0706006830        6.3062144278        3.2077725411
  C         0.8677206881        5.8702422097        0.7771044512
  H         1.7759237636        8.6191571874        1.2141137099
  H         0.0664447244        8.3546405354        1.2634362003
  H         0.8961369316        8.9696301636        2.7439231574
  H        -0.0249434495        6.2657089807        0.3529145318
  H         1.7555574875        6.1412004610        0.1602675812
  H         0.8426007071        4.8466503445        0.8460018924
  C         3.6049740286        1.0114717458        5.8927282774
  S         1.9609129831        1.6625399656        5.3284035667
  O         1.5477306911        0.7882169525        4.2139777930
  C         1.0371014179        1.0555524354        6.8110915308
  H         3.8942531816        1.6056204641        6.7215593828
  H         3.4954726210       -0.0114245470        6.2384454007
  H         4.3060238805        1.0790712790        5.0711067532
  H         1.2772900596        0.0033732899        6.9655317635
  H         1.3387671936        1.6484572119        7.6642790707
  H        -0.0378925202        1.1942560760        6.6269553763
  C         4.2820925974        4.4564332280        7.6987448608
  S         2.8997261479        3.2350140973        7.7837741942
  O         3.1477405275        2.4723952190        9.0196343027
  C         1.6269904637        4.4801897097        8.1912004558
  H         4.1826052629        5.0846012445        6.7967810964
  H         4.2552267187        5.0364880768        8.6051406975
  H         5.1839444823        3.9058065458        7.6151850764
  H         1.9881236381        5.0871888294        9.0139627338
  H         1.4689158916        5.0974919106        7.3196711151
  H         0.6771258334        3.9501263925        8.4650630663
  C         7.9877461993        0.6695108138        1.0605350026
  S         7.5320301364        1.8968365846        2.3528992609
  O         6.3110878679        2.5636936407        1.8507092255
  C         6.9456474200        0.6507294693        3.5730449010
  H         8.8248861727        0.1776372367        1.4089730002
  H         7.1521251928       -0.0082739182        0.9081437879
  H         8.2426303844        1.1964948547        0.1210186138
  H         6.2371347752        0.0080038591        3.0918058234
  H         7.7628606863        0.1849583727        4.0288454053
  H         6.4900716510        1.1875731255        4.3812938633
  C         7.8125192700        7.6171779412        8.4820447972
  S         7.7916500256        6.8849458553        6.8012258993
  O         9.0351274671        7.3702523220        6.1529233627
  C         8.1396300292        5.1751979866        7.3642068907
  H         6.8804124235        7.2538596429        8.9822775840
  H         8.6988614217        7.2896167685        8.9684594260
  H         7.8148560039        8.6930554037        8.3652737081
  H         9.0269877669        5.1707349181        8.0380487783
  H         7.2709615740        4.7966173813        7.9026246948
  H         8.3599032827        4.5523849524        6.4758685680
  C         3.8854191453        4.3595635252        1.8200923623
  S         3.1632060836        4.3831003460        3.5061862363
  O         2.1467162239        3.3143163732        3.5250889869
  C         4.6542140826        3.6718853409        4.3274241132
  H         4.6567731435        5.1453226994        1.7366769868
  H         4.2835552769        3.3534715974        1.6569720363
  H         3.0592782767        4.6163290042        1.1454891516
  H         5.0003875508        2.7935929710        3.8230717809
  H         5.4511220257        4.4367927483        4.3009009836
  H         4.4095060116        3.4301328213        5.2966326821
  C         4.1601264661        0.5144678949        0.8062298692
  S         2.7775465825        0.6407646943        2.0084270383
  O         3.3021559409        1.4908737193        3.0988073817
  C         1.7442304850        1.7478830197        0.9564515494
  H         3.7649492939       -0.1079138061       -0.0433147903
  H         4.4216826743        1.4580226597        0.4481616901
  H         4.9608851764       -0.0247287362        1.3286055805
  H         2.2908912937        2.5869704884        0.6256334334
  H         1.3861788030        1.1562734805        0.1022299699
  H         0.9362597593        2.1336146071        1.5465128867
  C         8.3400756107        4.2260081380        3.4204693834
  S         9.0913033160        4.3553056083        1.7351308802
  O         8.9819129422        3.0081849310        1.1327379497
  C         7.7088845940        5.3471985909        1.0283764010
  H         8.3470242315        5.1711304112        3.8657840785
  H         7.3179986130        3.8936308412        3.3398718070
  H         8.9472882452        3.5584303099        3.9840661061
  H         6.7869796662        4.8093816835        1.2715620736
  H         7.7540247142        6.3498510120        1.4476439895
  H         7.8499034325        5.4141196911       -0.0527742074
  C         6.5899715865        8.3568977884        5.5229251449
  S         7.5492816170        7.1315037055        4.5363750420
  O         6.5475207814        6.4187988173        3.7003009882
  C         8.3069680378        8.3849592340        3.4123623034
  H         7.2875322776        8.9406651265        6.1617889230
  H         6.0444724556        8.9822838476        4.8683918895
  H         5.9344816429        7.8138254014        6.1469802931
  H         7.5751892169        8.9840980596        2.9049670518
  H         9.0333402720        8.9635846907        4.0079445748
  H         8.7944894787        7.8429359948        2.6296664754
     100
 i =       12, time =        6.000, E =      -409.9352092424
  C         2.4332808514        6.3790671813        5.3360888359
  S         3.8024798791        6.7979932258        4.1929042433
  O         3.2964080704        6.4999209295        2.7895579143
  C         3.6561129395        8.4801670056        4.3186103281
  H         2.7941058665        6.6115082939        6.3506311410
  H         1.4842933947        6.8724013058        5.1241208720
  H         2.1275875477        5.3404680651        5.3222750275
  H         2.6404873489        8.7374812423        4.1344626330
  H         4.1046461416        8.5776297152        5.2682178706
  H         4.2182191862        9.1112791571        3.6706377557
  C         0.9454151912        8.3373696301        1.8470788156
  S         1.1680797218        6.6047292188        2.4453566882
  O        -0.0494600628        6.3105563128        3.2073913398
  C         0.8981638534        5.9618055133        0.7742688646
  H         1.6034461369        8.4917471043        1.0024711623
  H         0.1292529268        7.9785363762        1.1392315715
  H         0.9534141872        8.9480451347        2.7018411398
  H         0.0780749971        6.2813986613        0.2492888451
  H         1.7695381888        6.4851643419        0.3154853855
  H         1.2395164656        4.9693624609        0.5110194945
  C         3.6148643180        1.0541859102        5.9660090051
  S         1.9539821780        1.6686834043        5.3390744307
  O         1.5291458612        0.7854586155        4.2149801389
  C         1.0004845307        1.0610052144        6.8102238594
  H         3.8113983307        1.7660301853        6.7397882680
  H         3.4708683863        0.1474472604        6.6025438026
  H         4.3385282863        1.1913471946        5.1894802856
  H         1.2553606279        0.0147345764        7.0130673167
  H         1.3247020548        1.6403380677        7.6847332493
  H        -0.0846544597        1.1914425148        6.5620169423
  C         4.2840319433        4.4922369015        7.6974611104
  S         2.9063865896        3.2542902072        7.7847921071
  O         3.2532513172        2.4982662091        8.9832630278
  C         1.6406094212        4.4561545667        8.1482722694
  H         4.3093925243        5.0932018639        6.7973543491
  H         4.2484286719        5.0050247115        8.6818710319
  H         5.1988302086        3.8663465525        7.6110308540
  H         2.2116965364        4.9757957994        8.8131312112
  H         1.5390907155        5.0941618347        7.2328169217
  H         0.7631706079        3.8917239753        8.4303284560
  C         7.9376792927        0.7201889907        1.0435311149
  S         7.5265357407        1.8773916145        2.3403527618
  O         6.2786327826        2.5639867690        1.8399019752
  C         6.8566365872        0.7197287963        3.5885382115
  H         8.8827410822        0.5248684034        1.4434255456
  H         7.1427949213       -0.0063063017        0.8768728890
  H         8.1836936166        1.1988881286        0.0714912438
  H         6.1000898244        0.0294743304        3.1719695149
  H         7.4560544699        0.6179443565        4.6061218896
  H         6.3582939582        1.4731512010        4.3170296349
  C         7.8011735258        7.6242063733        8.4618426115
  S         7.7909038910        6.8639315282        6.8324712008
  O         9.0713645815        7.4269781217        6.1962338921
  C         8.1162509200        5.1892039022        7.3534704752
  H         6.8277505613        7.3375965622        8.8904414088
  H         8.7210384153        7.4193129126        8.9743790494
  H         7.9056087122        8.7045381971        8.2586687753
  H         8.9552457299        5.1822437279        7.9682114627
  H         7.2437495355        4.7894231331        7.8608315722
  H         8.3303600397        4.5756616925        6.4569108556
  C         3.9035115570        4.3501761273        1.8434456173
  S         3.1818607508        4.3639667823        3.5051023387
  O         2.1363658742        3.3213610181        3.5094162320
  C         4.6793608049        3.6636674266        4.3351642250
  H         4.6274826094        5.1972961114        1.6671976656
  H         4.3279573261        3.3336555936        1.7220002363
  H         3.0497200049        4.6296494298        1.2826300059
  H         5.1216046879        2.8035618762        3.8006120805
  H         5.4577083334        4.4615312544        4.3343661240
  H         4.3193211913        3.4280247920        5.4066275304
  C         4.1781542186        0.4845856928        0.8378381112
  S         2.7746343752        0.6436909471        1.9990893752
  O         3.3592910956        1.4832691510        3.0770142570
  C         1.7086620623        1.6986066177        0.9992365124
  H         3.7463598254       -0.1079965740       -0.0013184272
  H         4.5455994851        1.4079236557        0.3528757096
  H         4.8891306525       -0.0893963731        1.4120244077
  H         1.9060298421        2.7477535409        0.9842442359
  H         1.3769849131        1.2267434182        0.0589256584
  H         0.9868126791        1.9771466770        1.6899003886
  C         8.3147137193        4.1928929219        3.4462006716
  S         9.0519346342        4.3307816364        1.7714646337
  O         8.9483808318        2.9929322645        1.1083791725
  C         7.6934732158        5.3542170182        1.0633323444
  H         8.1960552927        5.0884596642        3.9651209195
  H         7.2671442783        3.8735955295        3.4479512454
  H         8.9699098724        3.5185339403        4.0367699045
  H         6.8016990750        4.7787804384        1.3145092133
  H         7.7580701487        6.3370865351        1.4680028165
  H         7.8525681185        5.4011605397        0.0849415226
  C         6.5684432442        8.3621943095        5.5305741355
  S         7.5347209117        7.1529910265        4.5256619940
  O         6.5337045037        6.4362028858        3.6610309070
  C         8.3342777081        8.3421444209        3.3632793005
  H         7.1869995222        9.0036477841        6.2236286752
  H         5.9159736695        8.9672094173        4.8732607431
  H         5.8228515831        7.8056942402        6.0782802988
  H         7.8873713414        8.6438743163        2.3125958416
  H         9.0459545106        8.9047831753        3.9957009465
  H         8.6794197362        7.6881705412        2.7043170189
     100
 i =        4, time =        2.000, E =      -409.4050179337
  C         2.3942608082        6.3795741138        5.3162838397
  S         3.7796590147        6.7942772171        4.1888550370
  O         3.2957731246        6.4769090330        2.8152237759
  C         3.6083529040        8.5904883981        4.3587137633
  H         2.7195072543        6.6279172751        6.3224381110
  H         1.4941203406        6.9326314276        5.0456473006
  H         2.1684386679        5.3268246158        5.2756203659
  H         2.5479637597        8.8248803342        4.1543316943
  H         3.8997390245        8.8534268431        5.2701626367
  H         4.2350731309        9.1380707428        3.6301041788
  C         0.9221736408        8.3499785390        1.8430275704
  S         1.1499031689        6.6131161171        2.4355839458
  O        -0.0696138796        6.3062184194        3.2065587491
  C         0.8684034909        5.8765765724        0.7772826822
  H         1.7644000537        8.6130497933        1.1938132019
  H         0.0802417660        8.3150476280        1.2547399915
  H         0.8994557274        8.9622345155        2.7494471775
  H        -0.0108336731        6.2611455739        0.3521419977
  H         1.7639516436        6.1708877342        0.1687911623
  H         0.8774622310        4.8648150305        0.8165210301
  C         3.6077645746        1.0139732150        5.8986779064
  S         1.9588252651        1.6639919372        5.3288474171
  O         1.5478394526        0.7885694382        4.2148691070
  C         1.0313794279        1.0551018485        6.8123425979
  H         3.8813630848        1.6180073477        6.7205644071
  H         3.4912855440       -0.0020942540        6.2739656893
  H         4.3100062504        1.0812442243        5.0743152448
  H         1.2777871630       -0.0001312697        6.9681255111
  H         1.3267344274        1.6465041774        7.6715009815
  H        -0.0411784387        1.1958009113        6.6235211446
  C         4.2822999970        4.4591156395        7.6996948913
  S         2.8992841309        3.2366975527        7.7835808563
  O         3.1568775544        2.4760641700        9.0177660540
  C         1.6286636862        4.4772984078        8.1878495643
  H         4.1965276154        5.0874181023        6.7885981587
  H         4.2474255052        5.0306442661        8.6118299793
  H         5.1827685830        3.9017197203        7.6172100673
  H         1.9985191658        5.0745227144        8.9942428318
  H         1.4747356117        5.1001599321        7.3135402247
  H         0.6724661510        3.9441528485        8.4625405160
  C         7.9856259314        0.6720859797        1.0613136124
  S         7.5310020172        1.8956495861        2.3513587727
  O         6.3087688751        2.5614140994        1.8498019404
  C         6.9411382876        0.6551504048        3.5756987472
  H         8.8104065034        0.2212854158        1.4028776927
  H         7.1509855731       -0.0050601559        0.9011156996
  H         8.2412379076        1.1982324111        0.1093266252
  H         6.2220834535        0.0134918635        3.0995569458
  H         7.7299734670        0.2360926629        4.0874069269
  H         6.4864912030        1.1987623221        4.3748430568
  C         7.8128331865        7.6199820231        8.4824475139
  S         7.7922451390        6.8831020474        6.8033796021
  O         9.0378275388        7.3742208780        6.1563380680
  C         8.1375694669        5.1753081019        7.3644254181
  H         6.8613811015        7.2543314503        8.9696109634
  H         8.6933078463        7.2988610539        8.9609155012
  H         7.8237537995        8.6863617160        8.3570440243
  H         9.0328139950        5.1667672969        8.0315464250
  H         7.2685850984        4.7922199829        7.9028772503
  H         8.3595715791        4.5458019019        6.4768274954
  C         3.8873592054        4.3591786158        1.8239176262
  S         3.1654818593        4.3805568113        3.5057033313
  O         2.1469045567        3.3124151963        3.5241120252
  C         4.6559421420        3.6706856607        4.3293190488
  H         4.6542614486        5.1596480854        1.7285473901
  H         4.2872276463        3.3501254258        1.6702870556
  H         3.0559337604        4.6163752475        1.1587103754
  H         5.0124604129        2.7974894840        3.8286215974
  H         5.4604512961        4.4382147658        4.3132104260
  H         4.4073706977        3.4285659055        5.2943172560
  C         4.1621326241        0.5147369792        0.8101245072
  S         2.7773580346        0.6413145745        2.0075822149
  O         3.3069726893        1.4880683443        3.0972071827
  C         1.7399056448        1.7443500557        0.9588933971
  H         3.7539113058       -0.1127020497       -0.0426168036
  H         4.4238337151        1.4498166147        0.4313962987
  H         4.9457030344       -0.0315291734        1.3495070020
  H         2.2502104756        2.6009320415        0.6441136386
  H         1.3864724412        1.1510920147        0.0916603209
  H         0.9426730058        2.1340185206        1.5519958157
  C         8.3377830824        4.2250386899        3.4233435111
  S         9.0878623757        4.3529623202        1.7370083804
  O         8.9792568726        3.0069731315        1.1310498615
  C         7.7097002676        5.3488993915        1.0314439892
  H         8.3326430733        5.1531487169        3.8717147562
  H         7.3124343353        3.8939283786        3.3484616706
  H         8.9537462976        3.5705934756        3.9897651526
  H         6.7829090540        4.8021892750        1.2823783939
  H         7.7586967891        6.3548337937        1.4409545495
  H         7.8483357224        5.4143611560       -0.0446483828
  C         6.5871225636        8.3589446880        5.5225715744
  S         7.5482553600        7.1326283544        4.5367215477
  O         6.5482735160        6.4186582368        3.6969148497
  C         8.3103599750        8.3817564565        3.4080288945
  H         7.2814955597        8.9490693458        6.1762095588
  H         6.0383227076        8.9662587845        4.8786316455
  H         5.9289628208        7.8079775498        6.1408571522
  H         7.6066045840        8.9461531002        2.8334954992
  H         9.0391521853        8.9666649633        4.0086484817
  H         8.7870084267        7.8298135708        2.6344025732
     100
 i =       13, time =        6.500, E =      -409.9613052952
  C         2.4380016368        6.3839348099        5.3367871971
  S         3.8039325865        6.7993828087        4.1934969979
  O         3.2988612095        6.5044089137        2.7865607804
  C         3.6639722187        8.4648177552        4.3113776142
  H         2.8049076631        6.6141929721        6.3453668923
  H         1.4844932088        6.8683730762        5.1365579915
  H         2.1341154001        5.3360829689        5.3230177072
  H         2.6438415373        8.7263490092        4.1397640484
  H         4.1430753070        8.5317895245        5.2916715951
  H         4.2189790325        9.0947581750        3.6829232792
  C         0.9496015716        8.3327498350        1.8441909174
  S         1.1713206210        6.6039972501        2.4461113497
  O        -0.0443045558        6.3107835900        3.2074315547
  C         0.9074156383        5.9720514781        0.7720576348
  H         1.5823219899        8.4775433044        0.9750862881
  H         0.1325273349        7.9512719754        1.1405148294
  H         0.9621134376        8.9555062673        2.6923903615
  H         0.0864316465        6.2835494391        0.2264564685
  H         1.7685534081        6.5322069365        0.3347947859
  H         1.2798472745        4.9832073449        0.4731711602
  C         3.6128128012        1.0621521633        5.9773307936
  S         1.9541323693        1.6689007598        5.3408200701
  O         1.5255182803        0.7874319224        4.2134674243
  C         0.9952220337        1.0599559581        6.8110087230
  H         3.8061346676        1.7928516538        6.7438608912
  H         3.4766953636        0.1640464493        6.6374510865
  H         4.3539717636        1.2083225606        5.2020238007
  H         1.2495334703        0.0238353756        7.0156713146
  H         1.3261622339        1.6458885020        7.6798286840
  H        -0.0948116480        1.1905635406        6.5571776577
  C         4.2830950272        4.4952111037        7.6946094956
  S         2.9063264150        3.2576009118        7.7841531343
  O         3.2644732406        2.5011430190        8.9787262144
  C         1.6435233786        4.4520821047        8.1409583459
  H         4.3152143459        5.1035829971        6.8062615616
  H         4.2519025002        5.0142552137        8.6868827066
  H         5.2005365008        3.8581684166        7.6133993649
  H         2.2500672634        4.9821956275        8.8016340437
  H         1.5566744209        5.0905604635        7.2270381247
  H         0.7776104772        3.8875062346        8.4159070607
  C         7.9302608934        0.7285287288        1.0388386368
  S         7.5265003384        1.8747476651        2.3402884076
  O         6.2748906937        2.5660006359        1.8395191329
  C         6.8456268271        0.7288448358        3.5874511141
  H         8.9108411096        0.5523616854        1.4501462975
  H         7.1408840839       -0.0115829415        0.8717759896
  H         8.1726547088        1.2006054467        0.0837329527
  H         6.0871122444        0.0288453618        3.1869291770
  H         7.4282255043        0.6539317597        4.6431837104
  H         6.3244805454        1.5116309682        4.2987947382
  C         7.7992680085        7.6246715013        8.4570317829
  S         7.7926219751        6.8605007446        6.8365942339
  O         9.0766007872        7.4338140625        6.2012158200
  C         8.1124742640        5.1910138893        7.3480698764
  H         6.8277725533        7.3500633547        8.8794605179
  H         8.7289164699        7.4322156897        8.9811513278
  H         7.9101065125        8.7056889381        8.2445096065
  H         8.9548636517        5.1882363138        7.9622997756
  H         7.2456902890        4.7916291508        7.8473311612
  H         8.3130462427        4.5877879967        6.4501679964
  C         3.9056190977        4.3495884983        1.8474452683
  S         3.1845834103        4.3623476550        3.5054681212
  O         2.1330229726        3.3222888463        3.5075055595
  C         4.6837452268        3.6636213373        4.3367219765
  H         4.6200399797        5.1919331354        1.6709001768
  H         4.3275655109        3.3402060058        1.7311439861
  H         3.0501215348        4.6248508959        1.2942464975
  H         5.1308833202        2.8086575795        3.7989420580
  H         5.4437953212        4.4603125741        4.3405612783
  H         4.3077705257        3.4306815043        5.4115714012
  C         4.1788688317        0.4780172009        0.8407185951
  S         2.7761038347        0.6445108880        1.9979113526
  O         3.3668791903        1.4848163220        3.0739267650
  C         1.7055211901        1.6916271713        1.0059160804
  H         3.7432396825       -0.1159149921        0.0038891040
  H         4.5631096851        1.4054310083        0.3580671973
  H         4.8893659180       -0.0922438301        1.4099292442
  H         1.8703939119        2.7605890321        1.0385286937
  H         1.3716246552        1.2419845793        0.0678427292
  H         0.9809481052        1.9378865880        1.7158238730
  C         8.3101851214        4.1864527945        3.4499886169
  S         9.0477117546        4.3270987232        1.7753393809
  O         8.9437617071        2.9932921609        1.1034004912
  C         7.6887150394        5.3535871730        1.0698322565
  H         8.1774536305        5.0924523333        3.9801521295
  H         7.2656880525        3.8660593122        3.4642355830
  H         8.9792285019        3.5147872676        4.0360920688
  H         6.8019475643        4.7774433322        1.3111038578
  H         7.7477035949        6.3376307432        1.4751282672
  H         7.8541487451        5.4002392797        0.0870180414
  C         6.5623978506        8.3651551640        5.5318517749
  S         7.5325766999        7.1557023647        4.5232909290
  O         6.5311924821        6.4372898980        3.6551039622
  C         8.3371686617        8.3373437681        3.3592662104
  H         7.1681588830        9.0088112492        6.2187686720
  H         5.9003819803        8.9723176397        4.8692979214
  H         5.8081148518        7.8045134088        6.0710882588
  H         7.9149358376        8.6102932090        2.2715809675
  H         9.0332069647        8.8931056185        3.9863490418
  H         8.6799521400        7.6576329994        2.7175583417
     100
 i =        8, time =        4.000, E =      -409.7487624861
  C         2.4142869977        6.3718439885        5.3261948725
  S         3.7910144318        6.7953355385        4.1871096273
  O         3.2963285618        6.4879622852        2.8013999148
  C         3.6302700268        8.5412348240        4.3469047056
  H         2.7587129530        6.6025922792        6.3447119871
  H         1.4809826695        6.9042884316        5.0934452490
  H         2.1466472277        5.3273164865        5.3065677094
  H         2.5954316084        8.7744555107        4.1454335796
  H         3.9611049734        8.7373608041        5.2012277019
  H         4.2271117931        9.1481718079        3.6398051867
  C         0.9336156014        8.3447344189        1.8476393367
  S         1.1557991136        6.6098313273        2.4428786806
  O        -0.0622481255        6.3093793953        3.2049830689
  C         0.8744734259        5.9183499680        0.7770278574
  H         1.6916877737        8.5596942094        1.1074662340
  H         0.1269454269        8.1359251292        1.1916024328
  H         0.9111749350        8.9343310663        2.7391657310
  H         0.0690412989        6.2626385616        0.3303990888
  H         1.7742526130        6.3154214574        0.2299927635
  H         1.0580133870        4.9272632619        0.6720294364
  C         3.6179338261        1.0304293910        5.9273467086
  S         1.9553364552        1.6655973142        5.3324262425
  O         1.5414369485        0.7871241480        4.2179814389
  C         1.0150850276        1.0573201904        6.8110266744
  H         3.8432230636        1.6854104272        6.7251447248
  H         3.4756534197        0.0549822555        6.4454478012
  H         4.3152168908        1.1164394498        5.1233503573
  H         1.2736016818        0.0003645785        6.9932464740
  H         1.3096171461        1.6397382584        7.6786809475
  H        -0.0521024019        1.1913501032        6.6137573677
  C         4.2829658059        4.4744979270        7.7035928193
  S         2.9029383973        3.2442181824        7.7852124841
  O         3.2056046380        2.4908448418        9.0052846702
  C         1.6323954586        4.4680235147        8.1709151510
  H         4.2594643510        5.0874501574        6.7722263881
  H         4.2507256178        4.9960110616        8.6436827566
  H         5.1816228964        3.8916274934        7.6219745768
  H         2.0747573582        4.9951915196        8.8844811592
  H         1.4926674799        5.0958256608        7.2740191833
  H         0.7093340867        3.9155467992        8.4502121869
  C         7.9659239888        0.6877879340        1.0581406187
  S         7.5265146258        1.8866522207        2.3439012462
  O         6.2975189216        2.5570925153        1.8463490187
  C         6.9042722290        0.6810132601        3.5851421155
  H         8.7967259015        0.4035877968        1.4046069747
  H         7.1573120517        0.0041825978        0.8911248843
  H         8.2207131411        1.2012156118        0.0792627641
  H         6.1564745860        0.0376055008        3.1278910311
  H         7.5859703592        0.4504703395        4.3725754689
  H         6.4534203876        1.3120734474        4.3601687128
  C         7.8096083730        7.6239377334        8.4778602028
  S         7.7895773786        6.8754799283        6.8169692597
  O         9.0535740519        7.3963146516        6.1772132048
  C         8.1287020185        5.1816292504        7.3622364628
  H         6.8145930359        7.2637141220        8.9293838011
  H         8.6944910401        7.3558373798        8.9562172467
  H         7.8687522383        8.6906190885        8.3124647267
  H         9.0062216272        5.1631634051        8.0024365338
  H         7.2590901554        4.7744656807        7.8953858864
  H         8.3571449214        4.5435202853        6.4734638068
  C         3.8963889854        4.3571075817        1.8325900008
  S         3.1751448849        4.3706225403        3.5056420816
  O         2.1447172671        3.3110460904        3.5200417159
  C         4.6656940026        3.6665516245        4.3317621621
  H         4.6544589618        5.1993268653        1.6882918211
  H         4.3167445827        3.3166654691        1.6962688469
  H         3.0448522682        4.6305087294        1.2118208412
  H         5.0640564006        2.7965088685        3.8281618886
  H         5.4878868423        4.4458281844        4.3296498246
  H         4.3770674442        3.4246469267        5.3356197920
  C         4.1712874253        0.5016875901        0.8256486186
  S         2.7755257002        0.6426102434        2.0025837287
  O         3.3321369511        1.4839502520        3.0871278235
  C         1.7214424654        1.7243456358        0.9776569079
  H         3.7490135858       -0.1157695965       -0.0255762960
  H         4.4781087376        1.4302264258        0.3687121970
  H         4.9082035086       -0.0609085814        1.4034592226
  H         2.0683094488        2.6848645230        0.7988706483
  H         1.3853057986        1.1599473110        0.0765835385
  H         0.9655083601        2.0974453972        1.6037579896
  C         8.3302890336        4.2139769077        3.4356122717
  S         9.0702412762        4.3421533494        1.7530604721
  O         8.9677095024        2.9986509468        1.1213021407
  C         7.7067245952        5.3567117299        1.0426709026
  H         8.2639734670        5.0904885712        3.9040332812
  H         7.2861603540        3.8942973199        3.4056553897
  H         8.9541726028        3.5593980309        4.0290440076
  H         6.7874591688        4.7809360406        1.3059786837
  H         7.7802023924        6.3569624977        1.4458861898
  H         7.8458957796        5.4082707226        0.0251451892
  C         6.5825534469        8.3634401051        5.5229179076
  S         7.5422963160        7.1416563890        4.5330222839
  O         6.5461530161        6.4259504731        3.6807119360
  C         8.3231539217        8.3611608934        3.3852034307
  H         7.2407107987        8.9713231101        6.2115105298
  H         5.9842256173        8.9473928709        4.8908243209
  H         5.8751134246        7.7972893383        6.1041807699
  H         7.7510929555        8.7894512593        2.5376486538
  H         9.0529388547        8.9597404486        4.0159626935
  H         8.7348364619        7.7686556811        2.6481326678
     100
 i =        9, time =        4.500, E =      -409.8078275132
  C         2.4186507407        6.3718933058        5.3291561362
  S         3.7949262594        6.7953576256        4.1885774027
  O         3.2958822070        6.4904178485        2.7978723026
  C         3.6351604808        8.5250892242        4.3401514452
  H         2.7722829649        6.6035713139        6.3482153194
  H         1.4820419534        6.8971431476        5.1013985992
  H         2.1401256959        5.3313699425        5.3162164777
  H         2.6099317411        8.7632918090        4.1404455756
  H         3.9889278703        8.7020903732        5.2085847434
  H         4.2230588540        9.1422966218        3.6441489162
  C         0.9373421468        8.3429340284        1.8496114770
  S         1.1579245909        6.6092065245        2.4440237842
  O        -0.0603067618        6.3099777520        3.2053090884
  C         0.8787226531        5.9299556459        0.7768515958
  H         1.6716127588        8.5393494373        1.0807922764
  H         0.1323852293        8.0892870252        1.1719336523
  H         0.9210202044        8.9366224621        2.7269996688
  H         0.0721753949        6.2709741066        0.3156823696
  H         1.7732095929        6.3601168718        0.2519534502
  H         1.1079985181        4.9361117652        0.6347480070
  C         3.6180125893        1.0354563493        5.9359630549
  S         1.9544321261        1.6664214110        5.3329054845
  O         1.5387962634        0.7860467373        4.2177965420
  C         1.0125814539        1.0581393693        6.8099683033
  H         3.8320115600        1.7039297900        6.7285938153
  H         3.4792810252        0.0731863937        6.4902747765
  H         4.3188205671        1.1312187088        5.1395252547
  H         1.2667554574        0.0032170189        7.0008001239
  H         1.3134228058        1.6383975055        7.6866470717
  H        -0.0587690027        1.1930707130        6.5981069296
  C         4.2829077154        4.4791939821        7.7022088602
  S         2.9036645709        3.2464565000        7.7856374849
  O         3.2170256196        2.4935961288        9.0002947878
  C         1.6326917415        4.4654568915        8.1661319157
  H         4.2775457953        5.0855629873        6.7734750364
  H         4.2517483602        4.9938523306        8.6501353938
  H         5.1855502358        3.8872556406        7.6162414604
  H         2.1071014032        4.9836133028        8.8605844011
  H         1.5038614072        5.0991092516        7.2577028905
  H         0.7270431589        3.9129689560        8.4415796503
  C         7.9606279374        0.6951854506        1.0556789383
  S         7.5258693173        1.8845031582        2.3428713195
  O         6.2932341889        2.5585773633        1.8454566365
  C         6.8922395562        0.6900956217        3.5870214949
  H         8.8082459084        0.4426542654        1.4133458372
  H         7.1566803669        0.0063045770        0.8887654571
  H         8.2109111693        1.2009655873        0.0700328518
  H         6.1443721308        0.0354170243        3.1353513316
  H         7.5513708568        0.4956237482        4.4418435432
  H         6.4374169126        1.3506208804        4.3563413719
  C         7.8083590487        7.6231990596        8.4742669088
  S         7.7887796829        6.8739803232        6.8207621754
  O         9.0577615261        7.4035823348        6.1828472863
  C         8.1257382025        5.1820751555        7.3611268018
  H         6.8119823692        7.2795230807        8.9211790051
  H         8.6962633461        7.3729583483        8.9587820155
  H         7.8801917400        8.6913062407        8.3000593782
  H         8.9952832248        5.1676315962        7.9946961609
  H         7.2526035598        4.7771076924        7.8947460601
  H         8.3531789926        4.5481404935        6.4736934712
  C         3.8984277408        4.3569302860        1.8337212892
  S         3.1770418687        4.3691922412        3.5053216481
  O         2.1433810800        3.3130333972        3.5171455477
  C         4.6687553743        3.6647199391        4.3320727413
  H         4.6528046535        5.2011413376        1.6817857289
  H         4.3259290256        3.3164697579        1.7056928369
  H         3.0450673012        4.6354284735        1.2344734056
  H         5.0808480639        2.7933852024        3.8234596883
  H         5.4908509987        4.4476381747        4.3268894563
  H         4.3624703824        3.4261119301        5.3553166769
  C         4.1737503045        0.4990989957        0.8285800404
  S         2.7746482764        0.6432967057        2.0024895535
  O         3.3393675621        1.4833343173        3.0851557568
  C         1.7180194363        1.7169076914        0.9829099040
  H         3.7495841695       -0.1109189158       -0.0196287363
  H         4.4959527652        1.4249958408        0.3574895311
  H         4.9028470889       -0.0708206782        1.4124022358
  H         2.0276146426        2.7081906413        0.8408002686
  H         1.3871621016        1.1748816281        0.0721014277
  H         0.9675250127        2.0768731895        1.6170351162
  C         8.3278277164        4.2101545363        3.4380229167
  S         9.0663336112        4.3390141677        1.7572792506
  O         8.9635512859        2.9962098027        1.1175812439
  C         7.7047971712        5.3576341208        1.0470812838
  H         8.2438106108        5.0816788950        3.9163550004
  H         7.2779316586        3.8877645348        3.4184302961
  H         8.9589643867        3.5449265168        4.0340291939
  H         6.7912797446        4.7818343928        1.3097737277
  H         7.7796540892        6.3496084610        1.4494948976
  H         7.8459470260        5.4085322200        0.0452871050
  C         6.5813493455        8.3635709295        5.5249308211
  S         7.5407016269        7.1442096418        4.5309190956
  O         6.5434648643        6.4289724436        3.6763450718
  C         8.3255382111        8.3567258748        3.3785956489
  H         7.2303516359        8.9772603067        6.2222351367
  H         5.9618060471        8.9543317182        4.8870572559
  H         5.8600770694        7.7991475287        6.0951584067
  H         7.7848187171        8.7518758311        2.4745015032
  H         9.0544231323        8.9496922269        4.0126259847
  H         8.7148460880        7.7528253230        2.6585389962
     100
 i =       10, time =        5.000, E =      -409.8596822793
  C         2.4230485876        6.3729905621        5.3325439248
  S         3.7982401550        6.7955294030        4.1899934733
  O         3.2949324026        6.4935679888        2.7956353882
  C         3.6416882795        8.5095279960        4.3332780124
  H         2.7807827301        6.6058633134        6.3491703473
  H         1.4844562954        6.8846831007        5.1106941216
  H         2.1342591489        5.3391712129        5.3226225544
  H         2.6206688598        8.7529611179        4.1378412165
  H         4.0243902502        8.6620668766        5.2219840665
  H         4.2194379082        9.1322501246        3.6451990942
  C         0.9398410295        8.3428272648        1.8497172505
  S         1.1614525089        6.6082080232        2.4445605461
  O        -0.0577641489        6.3095885056        3.2064611236
  C         0.8843573893        5.9408444787        0.7760940543
  H         1.6471568401        8.5196985848        1.0554033038
  H         0.1289013908        8.0457293840        1.1543744172
  H         0.9341088635        8.9379557949        2.7184737108
  H         0.0726496023        6.2792912741        0.2966506936
  H         1.7715596288        6.4024420383        0.2731902229
  H         1.1541675669        4.9437871734        0.5954111692
  C         3.6177697440        1.0406967086        5.9456684959
  S         1.9541180053        1.6672126549        5.3344123017
  O         1.5364429853        0.7853916040        4.2161540155
  C         1.0085827633        1.0600487583        6.8089612314
  H         3.8217575696        1.7200973897        6.7315594028
  H         3.4769104248        0.0988331708        6.5319116121
  H         4.3242472045        1.1503232918        5.1587762855
  H         1.2640372832        0.0059576397        7.0071605581
  H         1.3148750260        1.6346606432        7.6857752847
  H        -0.0666704517        1.1925188913        6.5793405542
  C         4.2824778714        4.4836302664        7.7017618029
  S         2.9045960356        3.2490288288        7.7856636820
  O         3.2288840332        2.4957166199        8.9942061324
  C         1.6340912323        4.4632942344        8.1609261611
  H         4.2918496887        5.0879550096        6.7803969516
  H         4.2483214966        4.9950356811        8.6620729912
  H         5.1851423414        3.8806689122        7.6134141007
  H         2.1426380920        4.9765968560        8.8410648331
  H         1.5107737291        5.0947181874        7.2441083186
  H         0.7419290234        3.9114008767        8.4408848935
  C         7.9535727174        0.7039257426        1.0523421101
  S         7.5260184497        1.8822870704        2.3415957820
  O         6.2890335259        2.5599387740        1.8427714648
  C         6.8797505477        0.6997149766        3.5875301185
  H         8.8293852146        0.4708458798        1.4255068065
  H         7.1532318003        0.0027023546        0.8853626925
  H         8.2038687227        1.2022408554        0.0661701952
  H         6.1314205691        0.0318116214        3.1446661691
  H         7.5219208155        0.5387440417        4.5035266434
  H         6.4151585991        1.3902462512        4.3494184168
  C         7.8064617007        7.6241288231        8.4702060350
  S         7.7885631628        6.8707765798        6.8247149071
  O         9.0618109301        7.4110672996        6.1876491900
  C         8.1227143521        5.1837563952        7.3589681346
  H         6.8154765463        7.2989451939        8.9106522710
  H         8.6990418052        7.3893461589        8.9617695882
  H         7.8898238970        8.6958241183        8.2855804363
  H         8.9818641771        5.1720560381        7.9840227794
  H         7.2443929422        4.7808067661        7.8883243611
  H         8.3496712017        4.5536700101        6.4729588130
  C         3.9002096868        4.3548105751        1.8363126067
  S         3.1783337402        4.3680021570        3.5048670364
  O         2.1411845781        3.3155872407        3.5139254201
  C         4.6721201696        3.6638548570        4.3329230184
  H         4.6445871252        5.2000217024        1.6776335393
  H         4.3282116755        3.3202980661        1.7135503380
  H         3.0469965744        4.6369693575        1.2509897705
  H         5.0952197851        2.7912233747        3.8163996825
  H         5.4836221605        4.4572073211        4.3268635441
  H         4.3462240004        3.4264724590        5.3760585554
  C         4.1755400442        0.4956704597        0.8312425180
  S         2.7743428650        0.6431013360        2.0017581988
  O         3.3457719955        1.4822708376        3.0820891137
  C         1.7144364321        1.7110137673        0.9888480924
  H         3.7514880270       -0.1082757352       -0.0125410954
  H         4.5115413686        1.4169180088        0.3527960755
  H         4.8951838702       -0.0759670827        1.4155552053
  H         1.9868478003        2.7226475434        0.8866200634
  H         1.3902414949        1.1926527322        0.0668011884
  H         0.9736652843        2.0492099150        1.6370902014
  C         8.3247266804        4.2057937690        3.4396913838
  S         9.0617050018        4.3367330364        1.7625007614
  O         8.9588901717        2.9939947221        1.1148768144
  C         7.7015679995        5.3574901496        1.0514121019
  H         8.2269477131        5.0832013577        3.9348082159
  H         7.2702481553        3.8844953577        3.4258127244
  H         8.9606356234        3.5354288959        4.0337213949
  H         6.7994512167        4.7845828000        1.3134233749
  H         7.7757436004        6.3449590051        1.4520190971
  H         7.8467881355        5.4071520507        0.0649433523
  C         6.5785480656        8.3624979411        5.5269172465
  S         7.5381159494        7.1469185241        4.5288871526
  O         6.5406214918        6.4317205785        3.6711695348
  C         8.3289299091        8.3518638710        3.3728221260
  H         7.2188890760        8.9860189420        6.2255623569
  H         5.9446722567        8.9593179570        4.8825567689
  H         5.8476863082        7.8026631232        6.0891349876
  H         7.8193882412        8.7147125595        2.4161641206
  H         9.0559642534        8.9373761453        4.0062781550
  H         8.6966158780        7.7356840040        2.6692850877
     100
 i =       10, time =        5.000, E =      -409.8596818796
  C         2.4230485446        6.3729906722        5.3325439561
  S         3.7982400778        6.7955291139        4.1899933158
  O         3.2949324557        6.4935685667        2.7956356107
  C         3.6416883440        8.5095280466        4.3332779744
  H         2.7807819746        6.6058632053        6.3491707164
  H         1.4844559192        6.8846826991        5.1106938728
  H         2.1342592884        5.3391712494        5.3226228481
  H         2.6206685585        8.7529606585        4.1378412249
  H         4.0243902574        8.6620675567        5.2219837495
  H         4.2194380722        9.1322495814        3.6451987760
  C         0.9398409997        8.3428273834        1.8497174816
  S         1.1614524074        6.6082078438        2.4445602144
  O        -0.0577641213        6.3095888799        3.2064606701
  C         0.8843570803        5.9408443899        0.7760944762
  H         1.6471564684        8.5196970756        1.0554037566
  H         0.1289005777        8.0457286456        1.1543758183
  H         0.9341082755        8.9379573742        2.7184727845
  H         0.0726500378        6.2792920673        0.2966502620
  H         1.7715597370        6.4024418835        0.2731905430
  H         1.1541698192        4.9437874284        0.5954143857
  C         3.6177697898        1.0406966811        5.9456685424
  S         1.9541179659        1.6672126463        5.3344123508
  O         1.5364430849        0.7853916341        4.2161540906
  C         1.0085827946        1.0600487202        6.8089611285
  H         3.8217566820        1.7200975835        6.7315595171
  H         3.4769104815        0.0988332213        6.5319117726
  H         4.3242476402        1.1503231538        5.1587766975
  H         1.2640370990        0.0059575924        7.0071608439
  H         1.3148754489        1.6346608553        7.6857749932
  H        -0.0666704573        1.1925188707        6.5793406212
  C         4.2824779289        4.4836303345        7.7017618350
  S         2.9045960082        3.2490288444        7.7856637721
  O         3.2288842087        2.4957166524        8.9942059228
  C         1.6340912420        4.4632940905        8.1609261900
  H         4.2918497138        5.0879551341        6.7803970446
  H         4.2483218404        4.9950356198        8.6620731054
  H         5.1851423192        3.8806688639        7.6134140425
  H         2.1426368339        4.9765970036        8.8410653286
  H         1.5107739111        5.0947181093        7.2441082603
  H         0.7419286819        3.9114011975        8.4408847365
  C         7.9535727975        0.7039257165        1.0523422720
  S         7.5260186175        1.8822872333        2.3415955829
  O         6.2890334336        2.5599385420        1.8427717025
  C         6.8797509256        0.6997144535        3.5875297057
  H         8.8293854599        0.4708462668        1.4255062207
  H         7.1532319867        0.0027021378        0.8853626202
  H         8.2038687345        1.2022417172        0.0661708176
  H         6.1314202388        0.0318105723        3.1446673094
  H         7.5219211968        0.5387438833        4.5035268936
  H         6.4151600198        1.3902462281        4.3494181515
  C         7.8064617525        7.6241288959        8.4702061479
  S         7.7885631583        6.8707766227        6.8247148317
  O         9.0618107283        7.4110672988        6.1876492754
  C         8.1227144423        5.1837563087        7.3589680510
  H         6.8154766027        7.2989448720        8.9106521595
  H         8.6990417020        7.3893458268        8.9617696190
  H         7.8898239632        8.6958241603        8.2855804378
  H         8.9818639723        5.1720565067        7.9840232614
  H         7.2443928660        4.7808066832        7.8883239969
  H         8.3496717203        4.5536700936        6.4729588126
  C         3.9002095164        4.3548105386        1.8363124571
  S         3.1783338458        4.3680021868        3.5048671399
  O         2.1411846316        3.3155873939        3.5139254159
  C         4.6721203631        3.6638546591        4.3329230130
  H         4.6445867546        5.2000220905        1.6776346700
  H         4.3282116919        3.3202980809        1.7135500030
  H         3.0469971412        4.6369693362        1.2509887208
  H         5.0952200154        2.7912228261        3.8164002754
  H         5.4836218968        4.4572074260        4.3268633638
  H         4.3462232507        3.4264730057        5.3760585436
  C         4.1755400457        0.4956704989        0.8312424903
  S         2.7743428630        0.6431013382        2.0017581604
  O         3.3457720217        1.4822708853        3.0820891376
  C         1.7144362623        1.7110138839        0.9888483439
  H         3.7514881220       -0.1082758966       -0.0125409968
  H         4.5115408957        1.4169182424        0.3527961561
  H         4.8951838385       -0.0759669415        1.4155554041
  H         1.9868465136        2.7226478851        0.8866196709
  H         1.3902416026        1.1926520101        0.0668016892
  H         0.9736650292        2.0492102850        1.6370903710
  C         8.3247267581        4.2057937785        3.4396914434
  S         9.0617053255        4.3367332350        1.7625004809
  O         8.9588896792        2.9939941203        1.1148770458
  C         7.7015680507        5.3574902139        1.0514121340
  H         8.2269472098        5.0832009099        3.9348097282
  H         7.2702482856        3.8844955072        3.4258122052
  H         8.9606348948        3.5354283466        4.0337216880
  H         6.7994513365        4.7845826696        1.3134234225
  H         7.7757432931        6.3449590848        1.4520192445
  H         7.8467866692        5.4071528638        0.0649432097
  C         6.5785480320        8.3624980904        5.5269173238
  S         7.5381159374        7.1469184211        4.5288873618
  O         6.5406215292        6.4317206679        3.6711695167
  C         8.3289295225        8.3518640715        3.3728222082
  H         7.2188890208        8.9860189581        6.2255623771
  H         5.9446718923        8.9593177344        4.8825567290
  H         5.8476869603        7.8026628570        6.0891353826
  H         7.8193871142        8.7147127565        2.4161629035
  H         9.0559647652        8.9373754684        4.0062788245
  H         8.6966150023        7.7356835338        2.6692852390
     100
 i =        2, time =        1.000, E =      -409.1644554021
  C         2.3821659129        6.3871373928        5.3135136281
  S         3.7759414429        6.7936726969        4.1880304037
  O         3.2972589620        6.4699314425        2.8219303972
  C         3.5979018573        8.6077796669        4.3608565236
  H         2.7017765505        6.6411631538        6.3217503163
  H         1.5064409891        6.9505242614        5.0291458520
  H         2.1758423084        5.3208412494        5.2596479247
  H         2.5384010805        8.8581832634        4.1664295232
  H         3.8881284259        8.8876883323        5.3290444943
  H         4.2406265379        9.1229794171        3.6277520799
  C         0.9233228562        8.3511173840        1.8446236212
  S         1.1461931554        6.6133204799        2.4325141159
  O        -0.0696431723        6.3048943734        3.2090643533
  C         0.8680461154        5.8665111012        0.7761687815
  H         1.7808289270        8.6184602166        1.2263730396
  H         0.0474000273        8.3866488559        1.2742457842
  H         0.8935110336        8.9786235812        2.7388743531
  H        -0.0378213335        6.2656349295        0.3481420643
  H         1.7443479401        6.1208261461        0.1537307101
  H         0.8165209909        4.8231958873        0.8760728800
  C         3.6023876218        1.0080084321        5.8882690083
  S         1.9628706061        1.6614373906        5.3291778797
  O         1.5467140584        0.7883065408        4.2144373471
  C         1.0433855672        1.0568934917        6.8102819064
  H         3.9068648570        1.6016654790        6.7212626286
  H         3.4951451943       -0.0197183742        6.2055986999
  H         4.3045780908        1.0846446926        5.0646708992
  H         1.2834616482        0.0053500524        6.9639839383
  H         1.3484959271        1.6537438214        7.6632625664
  H        -0.0274643749        1.1969069141        6.6281046878
  C         4.2833420838        4.4541426314        7.6975715536
  S         2.9009526539        3.2343401215        7.7833362673
  O         3.1396448261        2.4690693586        9.0202979441
  C         1.6247023531        4.4821016199        8.1953574500
  H         4.1710239425        5.0754932404        6.8033884217
  H         4.2568302048        5.0414466103        8.5973580029
  H         5.1887805129        3.9058645109        7.6108046593
  H         1.9820470521        5.0931510112        9.0302590120
  H         1.4655455366        5.0948524131        7.3219394537
  H         0.6862209061        3.9581758456        8.4695452367
  C         7.9899613201        0.6676334797        1.0624725654
  S         7.5332929434        1.8981664121        2.3533101199
  O         6.3135913824        2.5652103621        1.8508659193
  C         6.9491788138        0.6476891106        3.5710631371
  H         8.8372417564        0.1425210400        1.4141399622
  H         7.1506951173       -0.0113791983        0.9111245134
  H         8.2356904545        1.1981619319        0.1310244612
  H         6.2456630657       -0.0006872134        3.0846115682
  H         7.7884213869        0.1434405414        3.9798338013
  H         6.4841904165        1.1777566841        4.3868904862
  C         7.8124122870        7.6157238399        8.4830491819
  S         7.7912142770        6.8861863846        6.7988402319
  O         9.0325079860        7.3673019223        6.1497263993
  C         8.1426807797        5.1744838743        7.3640565482
  H         6.9004983994        7.2550187320        8.9931712664
  H         8.7047861300        7.2899802599        8.9776989459
  H         7.8047856516        8.6978200826        8.3759819093
  H         9.0225661384        5.1796142970        8.0397641203
  H         7.2697973849        4.8012817227        7.8981690768
  H         8.3558705688        4.5539483319        6.4763451897
  C         3.8829496402        4.3591759506        1.8176081921
  S         3.1610763923        4.3852769727        3.5062099695
  O         2.1455387916        3.3163716495        3.5254883862
  C         4.6525369902        3.6733958607        4.3239373880
  H         4.6553724288        5.1297717136        1.7453651202
  H         4.2861920903        3.3597609705        1.6470851809
  H         3.0717920189        4.6091199337        1.1312906778
  H         4.9816015119        2.7895493497        3.8121019109
  H         5.4476089326        4.4283858577        4.2919097314
  H         4.4053890481        3.4356717893        5.3069403748
  C         4.1564050640        0.5127540764        0.8024276959
  S         2.7776653102        0.6412612436        2.0092858081
  O         3.2989086844        1.4936172362        3.0993866519
  C         1.7471006961        1.7486493007        0.9542781761
  H         3.7770051256       -0.1007944738       -0.0461587701
  H         4.4234061319        1.4683081047        0.4586779786
  H         4.9684898827       -0.0183674385        1.3149684754
  H         2.3265006254        2.5803194519        0.6095281320
  H         1.3841637228        1.1578529522        0.1089771853
  H         0.9299328334        2.1312459505        1.5444994847
  C         8.3418177682        4.2259955276        3.4162978304
  S         9.0937245092        4.3570003432        1.7338252238
  O         8.9834167453        3.0099223591        1.1337300890
  C         7.7085844993        5.3444694609        1.0262892002
  H         8.3568016364        5.1847519337        3.8630906838
  H         7.3203295865        3.8888203935        3.3245270956
  H         8.9408933761        3.5456910156        3.9834231909
  H         6.7871500154        4.8172663374        1.2641199707
  H         7.7523776606        6.3424360720        1.4538763408
  H         7.8533465248        5.4111502588       -0.0538518864
  C         6.5929980025        8.3557078371        5.5247338404
  S         7.5494681267        7.1307274396        4.5366484183
  O         6.5475017707        6.4195231480        3.7050611203
  C         8.3044828680        8.3876277284        3.4164583976
  H         7.2926638718        8.9333970515        6.1468747976
  H         6.0482239474        8.9936687808        4.8601092210
  H         5.9353722616        7.8141112053        6.1524914196
  H         7.5447553622        9.0118349134        2.9672040298
  H         9.0266489178        8.9613707692        4.0050374328
  H         8.7972983176        7.8547228500        2.6242964995
     100
 i =        4, time =        2.000, E =      -409.4050179573
  C         2.3942608086        6.3795741123        5.3162838398
  S         3.7796590145        6.7942772189        4.1888550372
  O         3.2957731229        6.4769090313        2.8152237757
  C         3.6083529038        8.5904883957        4.3587137641
  H         2.7195072516        6.6279172719        6.3224381089
  H         1.4941203423        6.9326314294        5.0456472991
  H         2.1684386687        5.3268246156        5.2756203639
  H         2.5479637759        8.8248803335        4.1543316983
  H         3.8997390251        8.8534268332        5.2701626357
  H         4.2350731266        9.1380707475        3.6301041789
  C         0.9221736376        8.3499785346        1.8430275686
  S         1.1499031711        6.6131161188        2.4355839490
  O        -0.0696138808        6.3062184163        3.2065587528
  C         0.8684034930        5.8765765674        0.7772826753
  H         1.7644000929        8.6130498132        1.1938131983
  H         0.0802417914        8.3150476218        1.2547399841
  H         0.8994557255        8.9622345048        2.7494471897
  H        -0.0108336780        6.2611455543        0.3521419986
  H         1.7639516337        6.1708877355        0.1687911710
  H         0.8774622296        4.8648151254        0.8165209723
  C         3.6077645757        1.0139732148        5.8986779058
  S         1.9588252644        1.6639919377        5.3288474172
  O         1.5478394524        0.7885694377        4.2148691053
  C         1.0313794274        1.0551018490        6.8123425988
  H         3.8813630939        1.6180073515        6.7205644181
  H         3.4912855393       -0.0020942508        6.2739656845
  H         4.3100062499        1.0812442264        5.0743152455
  H         1.2777871653       -0.0001312686        6.9681255091
  H         1.3267344223        1.6465041712        7.6715009820
  H        -0.0411784357        1.1958009125        6.6235211442
  C         4.2822999967        4.4591156378        7.6996948927
  S         2.8992841310        3.2366975528        7.7835808548
  O         3.1568775515        2.4760641709        9.0177660551
  C         1.6286636856        4.4772984082        8.1878495659
  H         4.1965276116        5.0874180955        6.7885981535
  H         4.2474255042        5.0306442668        8.6118299805
  H         5.1827685862        3.9017197214        7.6172100689
  H         1.9985191712        5.0745226936        8.9942428222
  H         1.4747356123        5.1001599335        7.3135402272
  H         0.6724661527        3.9441528457        8.4625405222
  C         7.9856259321        0.6720859808        1.0613136117
  S         7.5310020155        1.8956495846        2.3513587742
  O         6.3087688763        2.5614141004        1.8498019396
  C         6.9411382864        0.6551504058        3.5756987554
  H         8.8104064907        0.2212854250        1.4028776866
  H         7.1509855775       -0.0050601571        0.9011157023
  H         8.2412379041        1.1982324061        0.1093266149
  H         6.2220834616        0.0134918780        3.0995569389
  H         7.7299734307        0.2360926943        4.0874068982
  H         6.4864911755        1.1987623303        4.3748430662
  C         7.8128331864        7.6199820224        8.4824475129
  S         7.7922451393        6.8831020466        6.8033796013
  O         9.0378275389        7.3742208785        6.1563380689
  C         8.1375694665        5.1753081030        7.3644254186
  H         6.8613811013        7.2543314517        8.9696109638
  H         8.6933078420        7.2988610541        8.9609154994
  H         7.8237538021        8.6863617224        8.3570440310
  H         9.0328139987        5.1667672859        8.0315464194
  H         7.2685850987        4.7922199814        7.9028772582
  H         8.3595715696        4.5458019014        6.4768274903
  C         3.8873592069        4.3591786157        1.8239176263
  S         3.1654818598        4.3805568110        3.5057033315
  O         2.1469045553        3.3124151976        3.5241120240
  C         4.6559421402        3.6706856605        4.3293190480
  H         4.6542614497        5.1596480772        1.7285473839
  H         4.2872276520        3.3501254287        1.6702870591
  H         3.0559337576        4.6163752476        1.1587103835
  H         5.0124604112        2.7974894884        3.8286216008
  H         5.4604513034        4.4382147766        4.3132104300
  H         4.4073707015        3.4285658976        5.2943172597
  C         4.1621326235        0.5147369794        0.8101245070
  S         2.7773580346        0.6413145738        2.0075822155
  O         3.3069726899        1.4880683420        3.0972071818
  C         1.7399056456        1.7443500539        0.9588933948
  H         3.7539113055       -0.1127020471       -0.0426168039
  H         4.4238337209        1.4498166075        0.4313963044
  H         4.9457030316       -0.0315291726        1.3495070022
  H         2.2502104960        2.6009320582        0.6441136415
  H         1.3864724387        1.1510920250        0.0916603195
  H         0.9426730007        2.1340185112        1.5519958147
  C         8.3377830819        4.2250386910        3.4233435103
  S         9.0878623714        4.3529623178        1.7370083837
  O         8.9792568801        3.0069731391        1.1310498583
  C         7.7097002666        5.3488993919        1.0314439896
  H         8.3326430829        5.1531487270        3.8717147537
  H         7.3124343345        3.8939283733        3.3484616637
  H         8.9537462992        3.5705934766        3.9897651471
  H         6.7829090559        4.8021892732        1.2823783977
  H         7.7586967933        6.3548337955        1.4409545473
  H         7.8483357389        5.4143611469       -0.0446483947
  C         6.5871225648        8.3589446856        5.5225715744
  S         7.5482553607        7.1326283547        4.5367215463
  O         6.5482735170        6.4186582366        3.6969148498
  C         8.3103599691        8.3817564594        3.4080288926
  H         7.2814955586        8.9490693448        6.1762095544
  H         6.0383227089        8.9662588009        4.8786316403
  H         5.9289628157        7.8079775570        6.1408571486
  H         7.6066046656        8.9461530698        2.8334954979
  H         9.0391521872        8.9666649737        4.0086484819
  H         8.7870084411        7.8298135776        2.6344025644
     100
 i =        4, time =        2.000, E =      -409.4050178269
  C         2.3942608193        6.3795741270        5.3162838408
  S         3.7796590448        6.7942772394        4.1888550921
  O         3.2957731182        6.4769089737        2.8152237078
  C         3.6083528918        8.5904883822        4.3587137846
  H         2.7195072890        6.6279173054        6.3224380740
  H         1.4941203523        6.9326315038        5.0456473114
  H         2.1684386026        5.3268246259        5.2756204386
  H         2.5479635785        8.8248805317        4.1543316135
  H         3.8997389675        8.8534268381        5.2701625816
  H         4.2350731420        9.1380709501        3.6301040650
  C         0.9221735748        8.3499785130        1.8430275984
  S         1.1499031697        6.6131161231        2.4355839603
  O        -0.0696138785        6.3062184308        3.2065587921
  C         0.8684035831        5.8765766064        0.7772826413
  H         1.7644001313        8.6130502750        1.1938126905
  H         0.0802420133        8.3150478932        1.2547398349
  H         0.8994559411        8.9622341657        2.7494473276
  H        -0.0108336397        6.2611453950        0.3521419869
  H         1.7639515537        6.1708879019        0.1687911762
  H         0.8774620533        4.8648159059        0.8165209169
  C         3.6077645391        1.0139732098        5.8986778950
  S         1.9588252803        1.6639919273        5.3288474057
  O         1.5478394572        0.7885694597        4.2148691246
  C         1.0313794113        1.0551018379        6.8123426170
  H         3.8813632795        1.6180073645        6.7205643989
  H         3.4912855140       -0.0020942746        6.2739657411
  H         4.3100063898        1.0812443056        5.0743150845
  H         1.2777871715       -0.0001312877        6.9681254624
  H         1.3267344271        1.6465041602        7.6715009139
  H        -0.0411784259        1.1958008974        6.6235211597
  C         4.2822999912        4.4591156389        7.6996948856
  S         2.8992841389        3.2366975445        7.7835808724
  O         3.1568775561        2.4760641655        9.0177660283
  C         1.6286636931        4.4772984481        8.1878495541
  H         4.1965276239        5.0874180600        6.7885981577
  H         4.2474255269        5.0306442969        8.6118298884
  H         5.1827685395        3.9017197136        7.6172100501
  H         1.9985190931        5.0745226831        8.9942426320
  H         1.4747355722        5.1001599418        7.3135402619
  H         0.6724661773        3.9441528705        8.4625404301
  C         7.9856259416        0.6720859659        1.0613136140
  S         7.5310019847        1.8956495578        2.3513588132
  O         6.3087688422        2.5614141561        1.8498018740
  C         6.9411382497        0.6551505228        3.5756987465
  H         8.8104065037        0.2212854313        1.4028777518
  H         7.1509856111       -0.0050601409        0.9011157261
  H         8.2412379767        1.1982322088        0.1093265140
  H         6.2220836795        0.0134919925        3.0995568062
  H         7.7299734267        0.2360929377        4.0874064944
  H         6.4864908087        1.1987624999        4.3748432190
  C         7.8128332013        7.6199819956        8.4824475120
  S         7.7922451355        6.8831020365        6.8033796319
  O         9.0378275862        7.3742209042        6.1563380241
  C         8.1375694527        5.1753081054        7.3644254262
  H         6.8613810800        7.2543314594        8.9696110063
  H         8.6933077694        7.2988611445        8.9609154703
  H         7.8237537937        8.6863616732        8.3570439992
  H         9.0328139495        5.1667672840        8.0315463986
  H         7.2685852059        4.7922199759        7.9028772563
  H         8.3595715560        4.5458019657        6.4768275014
  C         3.8873592157        4.3591786334        1.8239176241
  S         3.1654818087        4.3805568108        3.5057032961
  O         2.1469045813        3.3124151498        3.5241120488
  C         4.6559421301        3.6706856531        4.3293190523
  H         4.6542614665        5.1596479992        1.7285472044
  H         4.2872275485        3.3501253185        1.6702871133
  H         3.0559336536        4.6163752293        1.1587104559
  H         5.0124605501        2.7974895705        3.8286215107
  H         5.4604513808        4.4382146503        4.3132104784
  H         4.4073707438        3.4285658925        5.2943172651
  C         4.1621326355        0.5147369645        0.8101245067
  S         2.7773580316        0.6413145822        2.0075822240
  O         3.3069726691        1.4880684043        3.0972072006
  C         1.7399056364        1.7443500491        0.9588933904
  H         3.7539113340       -0.1127020069       -0.0426168687
  H         4.4238337507        1.4498165708        0.4313962397
  H         4.9457029988       -0.0315292180        1.3495069345
  H         2.2502103707        2.6009320140        0.6441135902
  H         1.3864724067        1.1510922051        0.0916602859
  H         0.9426731840        2.1340182657        1.5519957866
  C         8.3377830959        4.2250386528        3.4233435004
  S         9.0878623351        4.3529622690        1.7370084143
  O         8.9792569208        3.0069731785        1.1310498473
  C         7.7097002595        5.3488993730        1.0314440091
  H         8.3326430663        5.1531488274        3.8717146257
  H         7.3124343194        3.8939285043        3.3484617896
  H         8.9537463892        3.5705936175        3.9897652378
  H         6.7829090635        4.8021893522        1.2823783406
  H         7.7586967776        6.3548336716        1.4409543806
  H         7.8483358461        5.4143610664       -0.0446483299
  C         6.5871225760        8.3589446879        5.5225715458
  S         7.5482553594        7.1326283689        4.5367215375
  O         6.5482734545        6.4186582214        3.6969148434
  C         8.3103602364        8.3817562183        3.4080288399
  H         7.2814955737        8.9490694190        6.1762095752
  H         6.0383225431        8.9662588196        4.8786315973
  H         5.9289627611        7.8079774851        6.1408571311
  H         7.6066036670        8.9461533225        2.8334964382
  H         9.0391521186        8.9666650783        4.0086483609
  H         8.7870087824        7.8298136902        2.6344024089
     100
 i =       13, time =        6.500, E =      -409.9613056243
  C         2.4380016301        6.3839348650        5.3367872076
  S         3.8039325222        6.7993826011        4.1934969146
  O         3.2988611438        6.5044093003        2.7865608668
  C         3.6639722165        8.4648177932        4.3113775858
  H         2.8049071298        6.6141929073        6.3453670678
  H         1.4844931525        6.8683728546        5.1365578003
  H         2.1341154908        5.3360829450        5.3230178785
  H         2.6438415748        8.7263485912        4.1397639955
  H         4.1430749295        8.5317901019        5.2916716296
  H         4.2189790986        9.0947578775        3.6829230619
  C         0.9496015603        8.3327498680        1.8441910676
  S         1.1713205344        6.6039971901        2.4461111033
  O        -0.0443045830        6.3107837046        3.2074312302
  C         0.9074155620        5.9720515504        0.7720578307
  H         1.5823220815        8.4775427968        0.9750862050
  H         0.1325271375        7.9512716475        1.1405155749
  H         0.9621134385        8.9555070411        2.6923902007
  H         0.0864320918        6.2835496880        0.2264559850
  H         1.7685535449        6.5322069773        0.3347950852
  H         1.2798493497        4.9832087824        0.4731737990
  C         3.6128127635        1.0621521766        5.9773308135
  S         1.9541324001        1.6689007179        5.3408200645
  O         1.5255183181        0.7874319739        4.2134675146
  C         0.9952220363        1.0599559270        6.8110086680
  H         3.8061340580        1.7928519571        6.7438609967
  H         3.4766955717        0.1640465128        6.6374513277
  H         4.3539720982        1.2083225995        5.2020242201
  H         1.2495334296        0.0238353641        7.0156715013
  H         1.3261625804        1.6458886381        7.6798283002
  H        -0.0948117184        1.1905635485        6.5571779019
  C         4.2830950472        4.4952111620        7.6946095385
  S         2.9063263992        3.2576009034        7.7841531980
  O         3.2644733301        2.5011430134        8.9787260669
  C         1.6435233547        4.4520820295        8.1409583831
  H         4.3152143434        5.1035830056        6.8062615482
  H         4.2519028145        5.0142553479        8.6868827001
  H         5.2005363680        3.8581682479        7.6133993344
  H         2.2500661946        4.9821957046        8.8016343223
  H         1.5566745490        5.0905605029        7.2270382412
  H         0.7776101749        3.8875065621        8.4159068265
  C         7.9302609891        0.7285287075        1.0388388052
  S         7.5265003849        1.8747477271        2.3402883343
  O         6.2748906234        2.5660005278        1.8395192132
  C         6.8456269070        0.7288448405        3.5874508027
  H         8.9108411804        0.5523621132        1.4501459558
  H         7.1408842937       -0.0115830601        0.8717760341
  H         8.1726546491        1.2006058940        0.0837332840
  H         6.0871120573        0.0288451359        3.1869297440
  H         7.4282258922        0.6539314525        4.6431825373
  H         6.3244816018        1.5116314303        4.2987949143
  C         7.7992680204        7.6246715319        8.4570318847
  S         7.7926219687        6.8605007891        6.8365942142
  O         9.0766006601        7.4338140333        6.2012158771
  C         8.1124743363        5.1910138335        7.3480698127
  H         6.8277725922        7.3500631739        8.8794605008
  H         8.7289163478        7.4322153243        8.9811511992
  H         7.9101066084        8.7056889930        8.2445096635
  H         8.9548635457        5.1882365814        7.9622999926
  H         7.2456902302        4.7916291613        7.8473309335
  H         8.3130466306        4.5877880153        6.4501679458
  C         3.9056190166        4.3495884758        1.8474451609
  S         3.1845834956        4.3623476803        3.5054681776
  O         2.1330230313        3.3222889326        3.5075055986
  C         4.6837453542        3.6636211782        4.3367220100
  H         4.6200397934        5.1919333124        1.6709006829
  H         4.3275654773        3.3402060355        1.7311439679
  H         3.0501217947        4.6248508255        1.2942458591
  H         5.1308834025        2.8086572847        3.7989425156
  H         5.4437952406        4.4603126368        4.3405611635
  H         4.3077701088        3.4306817991        5.4115715626
  C         4.1788688336        0.4780172205        0.8407185804
  S         2.7761037855        0.6445108893        1.9979113314
  O         3.3668792795        1.4848163456        3.0739267889
  C         1.7055210840        1.6916272443        1.0059162234
  H         3.7432397978       -0.1159150923        0.0038891204
  H         4.5631094739        1.4054311463        0.3580672171
  H         4.8893658512       -0.0922436907        1.4099293438
  H         1.8703931077        2.7605896503        1.0385283468
  H         1.3716247649        1.2419844595        0.0678429448
  H         0.9809479192        1.9378863697        1.7158241299
  C         8.3101852157        4.1864528507        3.4499886650
  S         9.0477119249        4.3270987402        1.7753392288
  O         8.9437613607        2.9932918710        1.1034006524
  C         7.6887150775        5.3535872453        1.0698323021
  H         8.1774534245        5.0924521111        3.9801532794
  H         7.2656880701        3.8660592795        3.4642350003
  H         8.9792279744        3.5147868325        4.0360921854
  H         6.8019478734        4.7774430552        1.3111041545
  H         7.7477033273        6.3376308336        1.4751281556
  H         7.8541479446        5.4002397515        0.0870177484
  C         6.5623978518        8.3651552540        5.5318518158
  S         7.5325767289        7.1557023004        4.5232910331
  O         6.5311924688        6.4372899656        3.6551039607
  C         8.3371686602        8.3373436553        3.3592662367
  H         7.1681588689        9.0088113288        6.2187687103
  H         5.9003818392        8.9723175865        4.8692976448
  H         5.8081153817        7.8045131720        6.0710885453
  H         7.9149349041        8.6102925570        2.2715814563
  H         9.0332071575        8.8931051897        3.9863494327
  H         8.6799518496        7.6576327535        2.7175582100
     100
 i =        3, time =        1.500, E =      -409.2840320434
  C         2.3873524143        6.3830717054        5.3152206706
  S         3.7778196842        6.7937709318        4.1888276714
  O         3.2968063353        6.4732171591        2.8179824641
  C         3.6031704279        8.6000459286        4.3601440067
  H         2.7134835911        6.6343753379        6.3201632060
  H         1.5023134283        6.9404955157        5.0360073752
  H         2.1735721537        5.3250307669        5.2665509472
  H         2.5397297741        8.8414757317        4.1608396211
  H         3.8912656725        8.8733929286        5.2998027529
  H         4.2426436571        9.1305679749        3.6289518819
  C         0.9220803716        8.3513270284        1.8433029345
  S         1.1482080833        6.6126811124        2.4339338862
  O        -0.0706007018        6.3062143898        3.2077725457
  C         0.8677205611        5.8702420519        0.7771045042
  H         1.7759237771        8.6191565297        1.2141143889
  H         0.0664443744        8.3546403346        1.2634364322
  H         0.8961364692        8.9696306531        2.7439231050
  H        -0.0249435602        6.2657090851        0.3529146544
  H         1.7555577503        6.1412002109        0.1602673725
  H         0.8426009387        4.8466495438        0.8460011621
  C         3.6049741072        1.0114717369        5.8927283022
  S         1.9609129465        1.6625399805        5.3284035829
  O         1.5477306652        0.7882169318        4.2139777647
  C         1.0371014571        1.0555524524        6.8110915018
  H         3.8942528448        1.6056203712        6.7215592464
  H         3.4954726723       -0.0114245099        6.2384453544
  H         4.3060237879        1.0790710834        5.0711069903
  H         1.2772900558        0.0033733284        6.9655318392
  H         1.3387671775        1.6484571673        7.6642791069
  H        -0.0378925413        1.1942560948        6.6269553032
  C         4.2820926089        4.4564332222        7.6987448679
  S         2.8997261295        3.2350141135        7.7837741814
  O         3.1477405518        2.4723952442        9.0196343276
  C         1.6269904624        4.4801896448        8.1912004500
  H         4.1826052539        5.0846012914        6.7967810466
  H         4.2552266243        5.0364880089        8.6051408610
  H         5.1839445837        3.9058065864        7.6151851000
  H         1.9881239492        5.0871888629        9.0139628935
  H         1.4689159574        5.0974918857        7.3196711084
  H         0.6771258977        3.9501262433        8.4650631534
  C         7.9877461823        0.6695108275        1.0605349817
  S         7.5320301806        1.8968366201        2.3528992048
  O         6.3110879327        2.5636935728        1.8507093177
  C         6.9456474789        0.6507292991        3.5730449559
  H         8.8248859132        0.1776371942        1.4089729134
  H         7.1521250904       -0.0082739351        0.9081436976
  H         8.2426302606        1.1964951076        0.1210187249
  H         6.2371344750        0.0080038041        3.0918059809
  H         7.7628602800        0.1849582935        4.0288464638
  H         6.4900720554        1.1875728734        4.3812938148
  C         7.8125192361        7.6171779742        8.4820447985
  S         7.7916500248        6.8849458726        6.8012258580
  O         9.0351274201        7.3702522805        6.1529234083
  C         8.1396300497        5.1751979831        7.3642068815
  H         6.8804124960        7.2538597211        8.9822774922
  H         8.6988615570        7.2896167683        8.9684594689
  H         7.8148559683        8.6930554360        8.3652736922
  H         9.0269877983        5.1707349412        8.0380487654
  H         7.2709614192        4.7966174608        7.9026247289
  H         8.3599032544        4.5523847970        6.4758685562
  C         3.8854191405        4.3595634985        1.8200923821
  S         3.1632061469        4.3831003521        3.5061862836
  O         2.1467161723        3.3143164362        3.5250889285
  C         4.6542141032        3.6718853627        4.3274241094
  H         4.6567731463        5.1453228304        1.7366772080
  H         4.2835553777        3.3534718374        1.6569719683
  H         3.0592783757        4.6163290364        1.1454891087
  H         5.0003873402        2.7935929198        3.8230718688
  H         5.4511219241        4.4367928300        4.3009008578
  H         4.4095060409        3.4301327935        5.2966326734
  C         4.1601264579        0.5144679139        0.8062298765
  S         2.7775465967        0.6407646749        2.0084270164
  O         3.3021559480        1.4908736338        3.0988073644
  C         1.7442304750        1.7478830209        0.9564515676
  H         3.7649492080       -0.1079138657       -0.0433146618
  H         4.4216826745        1.4580227505        0.4481617292
  H         4.9608851791       -0.0247286191        1.3286056276
  H         2.2908915268        2.5869704790        0.6256335356
  H         1.3861788976        1.1562731701        0.1022300888
  H         0.9362597537        2.1336148593        1.5465129899
  C         8.3400755899        4.2260081483        3.4204693842
  S         9.0913033451        4.3553057012        1.7351308675
  O         8.9819128914        3.0081849303        1.1327379393
  C         7.7088846008        5.3471985996        1.0283763644
  H         8.3470243491        5.1711305174        3.8657840143
  H         7.3179984312        3.8936306056        3.3398718222
  H         8.9472881679        3.5584301622        3.9840660041
  H         6.7869796065        4.8093816659        1.2715620953
  H         7.7540247596        6.3498510956        1.4476443055
  H         7.8499033529        5.4141197749       -0.0527742760
  C         6.5899715622        8.3568977626        5.5229251901
  S         7.5492816164        7.1315036910        4.5363750417
  O         6.5475208792        6.4187988254        3.7003010032
  C         8.3069676391        8.3849596072        3.4123623466
  H         7.2875322946        8.9406650225        6.1617889592
  H         6.0444727092        8.9822838060        4.8683919238
  H         5.9344816618        7.8138255919        6.1469802321
  H         7.5751910017        8.9840974219        2.9049655771
  H         9.0333404219        8.9635845722        4.0079446587
  H         8.7944891301        7.8429358176        2.6296665112
     100
 i =        8, time =        4.000, E =      -409.7487625918
  C         2.4142870006        6.3718439925        5.3261948677
  S         3.7910144580        6.7953355690        4.1871096648
  O         3.2963285600        6.4879622372        2.8013998835
  C         3.6302700173        8.5412347959        4.3469047087
  H         2.7587130170        6.6025923304        6.3447119331
  H         1.4809826800        6.9042884031        5.0934452659
  H         2.1466472032        5.3273164854        5.3065677405
  H         2.5954317282        8.7744556182        4.1454335641
  H         3.9611050850        8.7373606828        5.2012277065
  H         4.2271117401        9.1481719103        3.6398051791
  C         0.9336155813        8.3447343709        1.8476393173
  S         1.1557991341        6.6098313504        2.4428787325
  O        -0.0622481105        6.3093793592        3.2049831356
  C         0.8744734756        5.9183499928        0.7770278043
  H         1.6916878508        8.5596945076        1.1074660623
  H         0.1269455936        8.1359252555        1.1916022402
  H         0.9111750123        8.9343309186        2.7391658903
  H         0.0690412346        6.2626383310        0.3303990814
  H         1.7742525356        6.3154215418        0.2299928542
  H         1.0580130906        4.9272636734        0.6720290246
  C         3.6179338290        1.0304294067        5.9273466938
  S         1.9553364535        1.6655973162        5.3324262476
  O         1.5414369492        0.7871241485        4.2179814213
  C         1.0150850156        1.0573201914        6.8110266951
  H         3.8432233463        1.6854103505        6.7251447875
  H         3.4756532724        0.0549822758        6.4454477063
  H         4.3152167741        1.1164394988        5.1233502622
  H         1.2736016991        0.0003645598        6.9932464100
  H         1.3096170375        1.6397382095        7.6786810250
  H        -0.0521023816        1.1913500987        6.6137572984
  C         4.2829657902        4.4744979069        7.7035928165
  S         2.9029384038        3.2442181879        7.7852124766
  O         3.2056046148        2.4908448272        9.0052847002
  C         1.6323954547        4.4680235342        8.1709151476
  H         4.2594643389        5.0874501390        6.7722263565
  H         4.2507255644        4.9960110654        8.6436827330
  H         5.1816229141        3.8916275232        7.6219745992
  H         2.0747574850        4.9951913748        8.8844810880
  H         1.4926674315        5.0958256760        7.2740191735
  H         0.7093341367        3.9155467583        8.4502122042
  C         7.9659239887        0.6877879374        1.0581405951
  S         7.5265146046        1.8866521945        2.3439012766
  O         6.2975189203        2.5570925544        1.8463489859
  C         6.9042721829        0.6810133230        3.5851421831
  H         8.7967258327        0.4035877819        1.4046070152
  H         7.1573120569        0.0041826023        0.8911249268
  H         8.2207131617        1.2012154793        0.0792626375
  H         6.1564746990        0.0376056086        3.1278909008
  H         7.5859701703        0.4504706558        4.3725755728
  H         6.4534199227        1.3120734820        4.3601687926
  C         7.8096083690        7.6239377223        8.4778601790
  S         7.7895773868        6.8754799125        6.8169692672
  O         9.0535740689        7.3963146692        6.1772131955
  C         8.1287020049        5.1816292666        7.3622364797
  H         6.8145930229        7.2637141415        8.9293838024
  H         8.6944910216        7.3558374451        8.9562172570
  H         7.8687522684        8.6906190908        8.3124647881
  H         9.0062216158        5.1631632478        8.0024364620
  H         7.2590901940        4.7744656925        7.8953859536
  H         8.3571448373        4.5435203044        6.4734638021
  C         3.8963890084        4.3571075804        1.8325900079
  S         3.1751448528        4.3706225359        3.5056420638
  O         2.1447172605        3.3110460711        3.5200417114
  C         4.6656939733        3.6665516369        4.3317621442
  H         4.6544589998        5.1993267853        1.6882916901
  H         4.3167445879        3.3166654625        1.6962688444
  H         3.0448521884        4.6305087606        1.2118209415
  H         5.0640564441        2.7965089391        3.8281618345
  H         5.4878869141        4.4458281647        4.3296498933
  H         4.3770674753        3.4246468660        5.3356197894
  C         4.1712874276        0.5016875811        0.8256486178
  S         2.7755257067        0.6426102484        2.0025837400
  O         3.3321369321        1.4839502646        3.0871278234
  C         1.7214424812        1.7243456161        0.9776568656
  H         3.7490135813       -0.1157695752       -0.0255763239
  H         4.4781088119        1.4302263804        0.3687121731
  H         4.9082034989       -0.0609085889        1.4034591997
  H         2.0683096258        2.6848645441        0.7988705975
  H         1.3853057625        1.1599475038        0.0765834494
  H         0.9655083147        2.0974453563        1.6037579386
  C         8.3302890326        4.2139769164        3.4356122602
  S         9.0702412275        4.3421533090        1.7530605091
  O         8.9677095886        2.9986509949        1.1213020820
  C         7.7067245738        5.3567117076        1.0426709034
  H         8.2639734766        5.0904886785        3.9040331220
  H         7.2861603176        3.8942973958        3.4056553829
  H         8.9541727538        3.5593981524        4.0290439529
  H         6.7874591370        4.7809361328        1.3059786383
  H         7.7802024956        6.3569624268        1.4458861389
  H         7.8458959484        5.4082705859        0.0251451848
  C         6.5825534653        8.3634400734        5.5229178851
  S         7.5422963097        7.1416564162        4.5330222584
  O         6.5461529945        6.4259504579        3.6807119397
  C         8.3231540072        8.3611608227        3.3852033821
  H         7.2407108328        8.9713231040        6.2115105110
  H         5.9842255967        8.9473929878        4.8908243574
  H         5.8751132892        7.7972893656        6.1041807006
  H         7.7510931073        8.7894510095        2.5376490150
  H         9.0529387391        8.9597405898        4.0159625271
  H         8.7348367626        7.7686558267        2.6481326839
     100
 i =       14, time =        7.000, E =      -409.9827303808
  C         2.4428569457        6.3889673578        5.3381972147
  S         3.8050236626        6.8007207596        4.1942463222
  O         3.3019787061        6.5103761378        2.7836978934
  C         3.6702830924        8.4490223357        4.3059712662
  H         2.8118289403        6.6143566076        6.3399798131
  H         1.4872901576        6.8702800975        5.1466321646
  H         2.1420734463        5.3315514501        5.3223292596
  H         2.6461551458        8.7172925257        4.1477317037
  H         4.1759563282        8.4858605859        5.3126032705
  H         4.2252005981        9.0751488274        3.6943774999
  C         0.9540909452        8.3279995534        1.8407723887
  S         1.1744460459        6.6031463042        2.4467494962
  O        -0.0398116663        6.3110406228        3.2079317522
  C         0.9165752470        5.9840517274        0.7701911221
  H         1.5639968751        8.4573466158        0.9535135381
  H         0.1382999296        7.9246295771        1.1462478767
  H         0.9719940124        8.9667856277        2.6801731913
  H         0.0901742996        6.2839356963        0.2049474247
  H         1.7653851643        6.5869952505        0.3471582344
  H         1.3109690962        5.0051655014        0.4426165830
  C         3.6103358894        1.0690291667        5.9877518245
  S         1.9549479109        1.6688693000        5.3423314187
  O         1.5218663049        0.7897150192        4.2120682517
  C         0.9897970268        1.0590754822        6.8098022141
  H         3.8003015748        1.8165003563        6.7487550770
  H         3.4820713094        0.1856563035        6.6682488263
  H         4.3676721189        1.2273951069        5.2214693676
  H         1.2423807357        0.0282933773        7.0153940914
  H         1.3235369705        1.6491336875        7.6758079488
  H        -0.1020728913        1.1913642246        6.5546981240
  C         4.2809055622        4.4980899159        7.6930998357
  S         2.9064178374        3.2613138993        7.7828233196
  O         3.2751815143        2.5036692015        8.9741924277
  C         1.6477109141        4.4475034556        8.1328485190
  H         4.3188367300        5.1193447403        6.8123076355
  H         4.2561531607        5.0253720063        8.6898678754
  H         5.2048888966        3.8481024464        7.6110242127
  H         2.2929793902        4.9894651584        8.7916802905
  H         1.5692839789        5.0852883150        7.2233018570
  H         0.7945425290        3.8789079455        8.4047533002
  C         7.9218368878        0.7375457257        1.0341603440
  S         7.5264801225        1.8715450448        2.3404298656
  O         6.2718712283        2.5683454452        1.8370016671
  C         6.8366232982        0.7381352126        3.5872059959
  H         8.9357092898        0.5744716570        1.4622160488
  H         7.1390684959       -0.0075305500        0.8699173540
  H         8.1636204746        1.2052583546        0.0941878527
  H         6.0809913043        0.0320004963        3.2065453938
  H         7.4040809244        0.6896035008        4.6769009671
  H         6.2871364115        1.5429272392        4.2775130340
  C         7.7983514363        7.6243626315        8.4523124820
  S         7.7949604598        6.8570559416        6.8406941822
  O         9.0814943100        7.4397690702        6.2068727612
  C         8.1087105401        5.1927973810        7.3419536353
  H         6.8306138998        7.3585855933        8.8682306824
  H         8.7358067856        7.4474288959        8.9871268874
  H         7.9117677201        8.7018693890        8.2307692342
  H         8.9573842473        5.1969747233        7.9554839721
  H         7.2476781895        4.7947085824        7.8328515293
  H         8.2956093630        4.5975586908        6.4415593710
  C         3.9069733191        4.3508132941        1.8515442347
  S         3.1875997292        4.3604882628        3.5056740237
  O         2.1286793713        3.3226051197        3.5051526984
  C         4.6879972748        3.6643987357        4.3390100185
  H         4.6065749035        5.1851973587        1.6753650883
  H         4.3230302289        3.3507707123        1.7380702695
  H         3.0464165666        4.6233266308        1.2970617626
  H         5.1383145838        2.8101330296        3.7981069458
  H         5.4325548915        4.4664334925        4.3471041519
  H         4.3013241140        3.4304650875        5.4131923202
  C         4.1795009612        0.4704617531        0.8443842984
  S         2.7778882225        0.6452661621        1.9964905773
  O         3.3734613241        1.4852458898        3.0711768908
  C         1.7015074399        1.6827692515        1.0121206840
  H         3.7404136428       -0.1189985232        0.0106373507
  H         4.5792349740        1.3984466986        0.3679338140
  H         4.8925274028       -0.1034115325        1.4052695384
  H         1.8375345055        2.7768807677        1.0900170331
  H         1.3696459698        1.2607691557        0.0836832392
  H         0.9677949015        1.8921468583        1.7428508745
  C         8.3050040518        4.1816651845        3.4531263006
  S         9.0435998021        4.3234535109        1.7800370488
  O         8.9391399492        2.9954255447        1.0988750395
  C         7.6849037326        5.3531162235        1.0766676607
  H         8.1592279300        5.0907154960        3.9967375284
  H         7.2631131169        3.8592452186        3.4817985747
  H         8.9880049433        3.5112970784        4.0308565156
  H         6.7995954609        4.7765514948        1.3054266830
  H         7.7328533725        6.3354734684        1.4905246688
  H         7.8571982689        5.3997441582        0.0874489718
  C         6.5565135747        8.3672356553        5.5338292718
  S         7.5299790016        7.1575272813        4.5213343502
  O         6.5291752280        6.4387683293        3.6500535841
  C         8.3399432500        8.3323617037        3.3561012684
  H         7.1489766444        9.0160671261        6.2165281855
  H         5.8875751568        8.9752451379        4.8710601132
  H         5.7904519276        7.8016840771        6.0643372297
  H         7.9390983317        8.5769360753        2.2412795081
  H         9.0223968149        8.8841979246        3.9801414266
  H         8.6775183835        7.6249890240        2.7300422441
     100
 i =       11, time =        5.500, E =      -409.9027964897
  C         2.4280238818        6.3751654316        5.3348976769
  S         3.8006445885        6.7970163341        4.1914670424
  O         3.2947804769        6.4962252664        2.7921353138
  C         3.6494848499        8.4953392288        4.3264888601
  H         2.7871347812        6.6105805116        6.3526258583
  H         1.4851423077        6.8785641331        5.1157042538
  H         2.1289264527        5.3410658553        5.3223603986
  H         2.6342837707        8.7425632421        4.1341164202
  H         4.0621521960        8.6209717813        5.2446291469
  H         4.2179750387        9.1230678977        3.6575575717
  C         0.9420538856        8.3403722828        1.8485543417
  S         1.1643664388        6.6064943583        2.4449254076
  O        -0.0542313710        6.3100352252        3.2069998804
  C         0.8908045492        5.9516227942        0.7756047234
  H         1.6254997520        8.5037537016        1.0293412318
  H         0.1267412808        8.0090507861        1.1424089949
  H         0.9434165353        8.9406419075        2.7084954168
  H         0.0744882600        6.2807662586        0.2726433890
  H         1.7720405943        6.4437376752        0.2950905046
  H         1.1955490404        4.9561853825        0.5542648946
  C         3.6164811115        1.0467728393        5.9552841679
  S         1.9535211008        1.6680396449        5.3366178460
  O         1.5334066400        0.7847111111        4.2151682769
  C         1.0049153624        1.0616040465        6.8097037017
  H         3.8173732054        1.7419048935        6.7368685108
  H         3.4724608201        0.1247568102        6.5698605988
  H         4.3272645873        1.1707912305        5.1788973050
  H         1.2591245365        0.0081957173        7.0115778355
  H         1.3211376666        1.6341928169        7.6851970874
  H        -0.0779679310        1.1923040166        6.5679771509
  C         4.2837497701        4.4884806842        7.6995131133
  S         2.9055726336        3.2515122773        7.7850110203
  O         3.2412672181        2.4972902829        8.9883468462
  C         1.6375584490        4.4604937438        8.1549262791
  H         4.3035891092        5.0898659227        6.7888875934
  H         4.2498710433        4.9998295550        8.6721952072
  H         5.1918353165        3.8731936677        7.6129159549
  H         2.1780715728        4.9745693147        8.8264146587
  H         1.5216385827        5.0947434739        7.2343541196
  H         0.7533279425        3.9027004435        8.4371029498
  C         7.9455073204        0.7119989186        1.0488117375
  S         7.5261542946        1.8798403261        2.3408600967
  O         6.2832309689        2.5618249370        1.8406161745
  C         6.8680520794        0.7104130453        3.5878392529
  H         8.8538767429        0.4986407666        1.4341059014
  H         7.1472958987       -0.0002987846        0.8824128587
  H         8.1953343640        1.1992256058        0.0696168799
  H         6.1149539779        0.0312631970        3.1574030736
  H         7.4902932283        0.5768561823        4.5578536553
  H         6.3875732798        1.4319762688        4.3367079486
  C         7.8033702629        7.6238656200        8.4663349336
  S         7.7899169710        6.8673162467        6.8286629558
  O         9.0665454827        7.4194205977        6.1916424264
  C         8.1203979147        5.1865313051        7.3558946008
  H         6.8236957108        7.3200389592        8.8998689585
  H         8.7072559329        7.4071945259        8.9696074307
  H         7.8974221253        8.7008933903        8.2718825176
  H         8.9624292337        5.1776567236        7.9754633405
  H         7.2437300618        4.7875530054        7.8767827919
  H         8.3418803694        4.5670918766        6.4666195854
  C         3.9015219098        4.3532569069        1.8389494195
  S         3.1801251673        4.3662600556        3.5048097417
  O         2.1393527032        3.3186700849        3.5116804835
  C         4.6754979966        3.6637672094        4.3343349304
  H         4.6372144218        5.1994695053        1.6727412520
  H         4.3269919019        3.3258443741        1.7176508212
  H         3.0489363461        4.6352449465        1.2663365009
  H         5.1112434429        2.7949848456        3.8088566400
  H         5.4703743429        4.4621100108        4.3294128415
  H         4.3318152090        3.4288372241        5.3925773376
  C         4.1773487039        0.4916427010        0.8339370393
  S         2.7740952147        0.6428886077        2.0002822277
  O         3.3521671084        1.4824799109        3.0795563279
  C         1.7108343109        1.7053146739        0.9945531555
  H         3.7495111521       -0.1044461291       -0.0067063925
  H         4.5305591615        1.4107909897        0.3535583953
  H         4.8935310639       -0.0849991758        1.4147958258
  H         1.9465172232        2.7367498536        0.9374916430
  H         1.3857633268        1.2118753013        0.0604623225
  H         0.9834134109        2.0148090357        1.6641031860
  C         8.3203737292        4.1991491156        3.4432482080
  S         9.0567447440        4.3338864156        1.7670802740
  O         8.9537241271        2.9924264006        1.1116839089
  C         7.6981073186        5.3560796612        1.0571587342
  H         8.2114493619        5.0856915682        3.9520957629
  H         7.2696456004        3.8788771720        3.4351457768
  H         8.9656825156        3.5270448799        4.0342758982
  H         6.7992465874        4.7842921632        1.3156949856
  H         7.7694270382        6.3428949547        1.4620696857
  H         7.8503003851        5.4026495382        0.0779656441
  C         6.5742175302        8.3614396443        5.5285457126
  S         7.5362743193        7.1500640769        4.5273073035
  O         6.5369085351        6.4338149882        3.6658427979
  C         8.3317902284        8.3464481563        3.3676135478
  H         7.2038701271        8.9949625952        6.2236578967
  H         5.9307570229        8.9640305138        4.8769185265
  H         5.8367892790        7.8026530855        6.0850305395
  H         7.8539444832        8.6763314050        2.3602496686
  H         9.0542162108        8.9220147324        4.0021176813
  H         8.6854881604        7.7140165743        2.6859732088
     100
 i =        4, time =        2.000, E =      -409.4050178956
  C         2.3942608163        6.3795741257        5.3162838425
  S         3.7796590236        6.7942772077        4.1888550478
  O         3.2957731392        6.4769090540        2.8152237895
  C         3.6083529023        8.5904883810        4.3587137650
  H         2.7195071756        6.6279172372        6.3224381191
  H         1.4941202204        6.9326314219        5.0456472091
  H         2.1684386249        5.3268246905        5.2756204985
  H         2.5479637198        8.8248804520        4.1543316767
  H         3.8997391157        8.8534269176        5.2701627134
  H         4.2350731090        9.1380708069        3.6301041325
  C         0.9221736178        8.3499785471        1.8430276066
  S         1.1499031549        6.6131160960        2.4355839170
  O        -0.0696138520        6.3062185036        3.2065587076
  C         0.8684034647        5.8765766241        0.7772827297
  H         1.7643997662        8.6130497372        1.1938132176
  H         0.0802416669        8.3150476610        1.2547399379
  H         0.8994557128        8.9622346134        2.7494470669
  H        -0.0108336101        6.2611455883        0.3521419621
  H         1.7639516757        6.1708878351        0.1687911994
  H         0.8774619711        4.8648142402        0.8165213611
  C         3.6077645620        1.0139731982        5.8986778979
  S         1.9588252628        1.6639919369        5.3288474223
  O         1.5478394689        0.7885694463        4.2148691131
  C         1.0313794240        1.0551018385        6.8123425974
  H         3.8813630783        1.6180073537        6.7205644317
  H         3.4912855111       -0.0020942124        6.2739656819
  H         4.3100063810        1.0812442026        5.0743152465
  H         1.2777871357       -0.0001312935        6.9681255174
  H         1.3267344951        1.6465042252        7.6715009141
  H        -0.0411784215        1.1958008981        6.6235211372
  C         4.2823000014        4.4591156280        7.6996948997
  S         2.8992841349        3.2366975589        7.7835808582
  O         3.1568775711        2.4760641639        9.0177660440
  C         1.6286636744        4.4772984102        8.1878495651
  H         4.1965275684        5.0874180247        6.7885981860
  H         4.2474255525        5.0306442606        8.6118299342
  H         5.1827685805        3.9017197494        7.6172100714
  H         1.9985191257        5.0745227712        8.9942428978
  H         1.4747355994        5.1001599294        7.3135402063
  H         0.6724661365        3.9441529106        8.4625405098
  C         7.9856259301        0.6720859728        1.0613136264
  S         7.5310020234        1.8956495924        2.3513587618
  O         6.3087688429        2.5614140974        1.8498019357
  C         6.9411383441        0.6551503672        3.5756987398
  H         8.8104067576        0.2212853545        1.4028777111
  H         7.1509856003       -0.0050601951        0.9011157067
  H         8.2412379547        1.1982324019        0.1093266322
  H         6.2220835387        0.0134917497        3.0995570020
  H         7.7299731886        0.2360931377        4.0874071409
  H         6.4864911211        1.1987622903        4.3748430099
  C         7.8128332073        7.6199820268        8.4824475193
  S         7.7922451381        6.8831020400        6.8033796045
  O         9.0378275360        7.3742209005        6.1563380553
  C         8.1375694627        5.1753080921        7.3644254091
  H         6.8613810807        7.2543314061        8.9696109676
  H         8.6933078320        7.2988610451        8.9609155336
  H         7.8237538130        8.6863617002        8.3570440361
  H         9.0328139857        5.1667673512        8.0315465831
  H         7.2685851335        4.7922198947        7.9028771530
  H         8.3595716365        4.5458019974        6.4768275237
  C         3.8873591840        4.3591786219        1.8239176023
  S         3.1654818425        4.3805568070        3.5057033235
  O         2.1469045829        3.3124151946        3.5241120388
  C         4.6559421555        3.6706856363        4.3293190543
  H         4.6542614097        5.1596480950        1.7285474458
  H         4.2872276074        3.3501253332        1.6702870450
  H         3.0559337712        4.6163752284        1.1587102656
  H         5.0124605573        2.7974894517        3.8286215892
  H         5.4604512644        4.4382147508        4.3132104408
  H         4.4073706433        3.4285659643        5.2943171921
  C         4.1621326215        0.5147369688        0.8101245014
  S         2.7773580412        0.6413145803        2.0075822220
  O         3.3069726750        1.4880683939        3.0972071880
  C         1.7399056362        1.7443500719        0.9588934010
  H         3.7539113537       -0.1127020242       -0.0426168378
  H         4.4238336638        1.4498166729        0.4313962840
  H         4.9457030283       -0.0315292311        1.3495070248
  H         2.2502102622        2.6009320604        0.6441135679
  H         1.3864723978        1.1510920053        0.0916603668
  H         0.9426728213        2.1340185629        1.5519958051
  C         8.3377830923        4.2250386762        3.4233435123
  S         9.0878624026        4.3529623478        1.7370083438
  O         8.9792568785        3.0069730601        1.1310498916
  C         7.7097002719        5.3488993820        1.0314439987
  H         8.3326429867        5.1531484768        3.8717148107
  H         7.3124343882        3.8939285105        3.3484616813
  H         8.9537462526        3.5705934581        3.9897653450
  H         6.7829090691        4.8021893411        1.2823783148
  H         7.7586967559        6.3548337725        1.4409545071
  H         7.8483355963        5.4143612092       -0.0446482335
  C         6.5871225636        8.3589447119        5.5225715614
  S         7.5482553544        7.1326283530        4.5367215794
  O         6.5482734891        6.4186582352        3.6969148395
  C         8.3103600570        8.3817563393        3.4080288559
  H         7.2814955326        8.9490693794        6.1762095076
  H         6.0383225530        8.9662587746        4.8786316846
  H         5.9289628919        7.8079775289        6.1408571602
  H         7.6066038810        8.9461533551        2.8334953879
  H         9.0391523491        8.9666650122        4.0086485870
  H         8.7870084611        7.8298135314        2.6344024683
     100
 i =        9, time =        4.500, E =      -409.8078282334
  C         2.4186507742        6.3718932435        5.3291561251
  S         3.7949263534        6.7953578992        4.1885775861
  O         3.2958821699        6.4904172951        2.7978720233
  C         3.6351603940        8.5250891440        4.3401514522
  H         2.7722836119        6.6035714254        6.3482149821
  H         1.4820423463        6.8971435059        5.1013989172
  H         2.1401256410        5.3313698963        5.3162161276
  H         2.6099321907        8.7632922126        4.1404453792
  H         3.9889278685        8.7020897443        5.2085850322
  H         4.2230587478        9.1422971555        3.6441491395
  C         0.9373421439        8.3429338184        1.8496112193
  S         1.1579247267        6.6092067008        2.4440241852
  O        -0.0603067685        6.3099773564        3.2053095941
  C         0.8787230896        5.9299557414        0.7768510450
  H         1.6716136212        8.5393510917        1.0807915909
  H         0.1323863372        8.0892880688        1.1719322077
  H         0.9210208000        8.9366205604        2.7270008597
  H         0.0721748513        6.2709728185        0.3156827752
  H         1.7732093081        6.3601172021        0.2519529743
  H         1.1079964043        4.9361129131        0.6347443844
  C         3.6180125864        1.0354564065        5.9359630111
  S         1.9544321621        1.6664214075        5.3329054381
  O         1.5387961520        0.7860467534        4.2177964795
  C         1.0125814060        1.0581393936        6.8099684069
  H         3.8320127288        1.7039296162        6.7285937536
  H         3.4792808126        0.0731863664        6.4902745379
  H         4.3188201131        1.1312189083        5.1395247393
  H         1.2667556478        0.0032170590        7.0007998479
  H         1.3134223531        1.6383972467        7.6866472915
  H        -0.0587689995        1.1930706725        6.5981067921
  C         4.2829076728        4.4791939278        7.7022088258
  S         2.9036645844        3.2464564776        7.7856374417
  O         3.2170255057        2.4935961225        9.0002949221
  C         1.6326917571        4.4654570195        8.1661318542
  H         4.2775458635        5.0855628943        6.7734749004
  H         4.2517480398        4.9938522570        8.6501353659
  H         5.1855502325        3.8872556188        7.6162414693
  H         2.1071027264        4.9836128988        8.8605836697
  H         1.5038611926        5.0991093879        7.2577030051
  H         0.7270435077        3.9129685653        8.4415798185
  C         7.9606278566        0.6951854857        1.0556787624
  S         7.5258691204        1.8845029814        2.3428715663
  O         6.2932342619        2.5585776196        1.8454563676
  C         6.8922391404        0.6900962755        3.5870219010
  H         8.8082453849        0.4426537813        1.4133464344
  H         7.1566802316        0.0063047666        0.8887655226
  H         8.2109111551        1.2009646607        0.0700321886
  H         6.1443725499        0.0354182277        3.1353501365
  H         7.5513704437        0.4956242241        4.4418430111
  H         6.4374149879        1.3506210350        4.3563418081
  C         7.8083589894        7.6231989518        8.4742668073
  S         7.7887796858        6.8739802707        6.8207622411
  O         9.0577617273        7.4035823637        6.1828471922
  C         8.1257381115        5.1820752489        7.3611268950
  H         6.8119822965        7.2795234660        8.9211791100
  H         8.6962634212        7.3729587367        8.9587819161
  H         7.8801917054        8.6913061882        8.3000594009
  H         8.9952834024        5.1676310226        7.9946955999
  H         7.2526037116        4.7771079100        7.8947465985
  H         8.3531783726        4.5481403945        6.4736934394
  C         3.8984279106        4.3569303143        1.8337214090
  S         3.1770417375        4.3691922329        3.5053215387
  O         2.1433809983        3.3130332411        3.5171455281
  C         4.6687552042        3.6647200902        4.3320727231
  H         4.6528050076        5.2011409280        1.6817846481
  H         4.3259289342        3.3164697719        1.7056930538
  H         3.0450667523        4.6354285593        1.2344743965
  H         5.0808479715        2.7933857701        3.8234592077
  H         5.4908513690        4.4476379971        4.3268897321
  H         4.3624710104        3.4261113937        5.3553167232
  C         4.1737503127        0.4990989814        0.8285800561
  S         2.7746483031        0.6432966947        2.0024895901
  O         3.3393674660        1.4833342889        3.0851557444
  C         1.7180195487        1.7169075710        0.9829096998
  H         3.7495840104       -0.1109188059       -0.0196287881
  H         4.4959533380        1.4249955319        0.3574892836
  H         4.9028470761       -0.0708207909        1.4124020431
  H         2.0276160773        2.7081903586        0.8408005874
  H         1.3871619959        1.1748823589        0.0721010562
  H         0.9675254831        2.0768726332        1.6170351233
  C         8.3278276567        4.2101545073        3.4380228231
  S         9.0663332033        4.3390138976        1.7572796238
  O         8.9635518446        2.9962105374        1.1175809046
  C         7.7047970631        5.3576340291        1.0470812507
  H         8.2438112185        5.0816796419        3.9163531798
  H         7.2779314388        3.8877644082        3.4184308302
  H         8.9589653156        3.5449272217        4.0340288070
  H         6.7912795526        4.7818346092        1.3097736137
  H         7.7796544558        6.3496082115        1.4494947444
  H         7.8459485925        5.4085313083        0.0452870817
  C         6.5813494022        8.3635707627        5.5249307430
  S         7.5407016451        7.1442097461        4.5309188728
  O         6.5434648138        6.4289723647        3.6763450929
  C         8.3255386298        8.3567255532        3.3785955616
  H         7.2303517098        8.9772603394        6.2222351758
  H         5.9618063901        8.9543321542        4.8870572914
  H         5.8600763707        7.7991477255        6.0951579409
  H         7.7848199901        8.7518749738        2.4745034507
  H         9.0544224389        8.9496929928        4.0126251117
  H         8.7148471589        7.7528260066        2.6585387746
     100
 i =       11, time =        5.500, E =      -409.9027967803
  C         2.4280239333        6.3751653116        5.3348976419
  S         3.8006446697        6.7970166433        4.1914672051
  O         3.2947804255        6.4962246425        2.7921350839
  C         3.6494847923        8.4953391797        4.3264889029
  H         2.7871355870        6.6105806096        6.3526255001
  H         1.4851426564        6.8785645879        5.1157045105
  H         2.1289263085        5.3410658394        5.3223600919
  H         2.6342839571        8.7425637506        4.1341163990
  H         4.0621521835        8.6209710670        5.2446294940
  H         4.2179748556        9.1230684545        3.6575579358
  C         0.9420539570        8.3403721699        1.8485540821
  S         1.1643665462        6.6064945518        2.4449257661
  O        -0.0542313898        6.3100348300        3.2070003642
  C         0.8908048631        5.9516229489        0.7756042830
  H         1.6254998638        8.5037551799        1.0293409986
  H         0.1267420144        8.0090515657        1.1424074196
  H         0.9434172114        8.9406401959        2.7084962766
  H         0.0744877823        6.2807655370        0.2726438740
  H         1.7720405233        6.4437378399        0.2950901255
  H         1.1955465331        4.9561841685        0.5542615848
  C         3.6164810671        1.0467728706        5.9552841198
  S         1.9535211426        1.6680396542        5.3366177929
  O         1.5334065338        0.7847110802        4.2151681989
  C         1.0049153261        1.0616040842        6.8097038050
  H         3.8173741239        1.7419046243        6.7368683132
  H         3.4724607598        0.1247567891        6.5698604231
  H         4.3272640928        1.1707913456        5.1788968793
  H         1.2591247250        0.0081957617        7.0115775359
  H         1.3211372473        1.6341926434        7.6851974582
  H        -0.0779679224        1.1923040293        6.5679770760
  C         4.2837497083        4.4884806113        7.6995130774
  S         2.9055726643        3.2515122583        7.7850109233
  O         3.2412670346        2.4972902523        8.9883470618
  C         1.6375584380        4.4604938881        8.1549262400
  H         4.3035890816        5.0898657846        6.7888874976
  H         4.2498706784        4.9998296207        8.6721950887
  H         5.1918353370        3.8731937245        7.6129160247
  H         2.1780729878        4.9745692300        8.8264142705
  H         1.5216383826        5.0947435813        7.2343541368
  H         0.7533283048        3.9027001046        8.4371031342
  C         7.9455072260        0.7119989498        1.0488115585
  S         7.5261541137        1.8798401520        2.3408603112
  O         6.2832310693        2.5618251856        1.8406159174
  C         6.8680516572        0.7104136289        3.5878396989
  H         8.8538765661        0.4986402774        1.4341066057
  H         7.1472956835       -0.0002985722        0.8824129487
  H         8.1953343680        1.1992247042        0.0696162591
  H         6.1149542817        0.0312642502        3.1574018292
  H         7.4902928903        0.5768563624        4.5578535078
  H         6.3875718944        1.4319761582        4.3367080686
  C         7.8033702073        7.6238655471        8.4663348128
  S         7.7899169779        6.8673162020        6.8286630353
  O         9.0665456955        7.4194205959        6.1916423363
  C         8.1203978150        5.1865313933        7.3558946831
  H         6.8236956475        7.3200392812        8.8998690770
  H         8.7072560690        7.4071948256        8.9696074172
  H         7.8974220454        8.7008933116        8.2718825040
  H         8.9624294896        5.1776562315        7.9754628444
  H         7.2437301307        4.7875531003        7.8767831786
  H         8.3418797995        4.5670918125        6.4666196129
  C         3.9015220885        4.3532569456        1.8389495769
  S         3.1801250530        4.3662600242        3.5048096325
  O         2.1393526466        3.3186699200        3.5116804864
  C         4.6754977914        3.6637674272        4.3343349436
  H         4.6372148167        5.1994691125        1.6727400715
  H         4.3269918870        3.3258443180        1.7176511624
  H         3.0489357650        4.6352449533        1.2663376159
  H         5.1112432185        2.7949853759        3.8088559667
  H         5.4703745717        4.4621098809        4.3294130280
  H         4.3318160110        3.4288366536        5.3925772933
  C         4.1773487008        0.4916426598        0.8339370654
  S         2.7740952161        0.6428886033        2.0002822693
  O         3.3521670820        1.4824798627        3.0795563035
  C         1.7108344999        1.7053145633        0.9945528868
  H         3.7495110523       -0.1044459559       -0.0067064892
  H         4.5305596621        1.4107907558        0.3535583081
  H         4.8935311202       -0.0849993552        1.4147956367
  H         1.9465184509        2.7367493330        0.9374921915
  H         1.3857632082        1.2118760262        0.0604617455
  H         0.9834136191        2.0148086933        1.6641030301
  C         8.3203736385        4.1991491058        3.4432481428
  S         9.0567444011        4.3338862113        1.7670805718
  O         8.9537246657        2.9924270378        1.1116836549
  C         7.6981072642        5.3560795876        1.0571586877
  H         8.2114498669        5.0856919229        3.9520941252
  H         7.2696455541        3.8788770397        3.4351463404
  H         8.9656833093        3.5270454565        4.0342756274
  H         6.7992464395        4.7842923084        1.3156949036
  H         7.7694273623        6.3428949231        1.4620695317
  H         7.8503018989        5.4026486521        0.0779659814
  C         6.5742175610        8.3614394897        5.5285456269
  S         7.5362743329        7.1500641877        4.5273070783
  O         6.5369084947        6.4338148921        3.6658428170
  C         8.3317906581        8.3464479239        3.3676134797
  H         7.2038701600        8.9949625401        6.2236578557
  H         5.9307574701        8.9640306725        4.8769186302
  H         5.8367886195        7.8026533716        6.0850301083
  H         7.8539453578        8.6763314287        2.3602506428
  H         9.0542157364        8.9220154942        4.0021170627
  H         8.6854890907        7.7140170151        2.6859730402
     100
 i =        4, time =        2.000, E =      -409.4050177976
  C         2.3942608294        6.3795741125        5.3162838321
  S         3.7796590597        6.7942772863        4.1888551291
  O         3.2957731090        6.4769088846        2.8152236770
  C         3.6083528688        8.5904883579        4.3587137978
  H         2.7195073721        6.6279173140        6.3224379779
  H         1.4941204240        6.9326315091        5.0456473100
  H         2.1684385649        5.3268246272        5.2756204564
  H         2.5479638169        8.8248806474        4.1543316338
  H         3.8997389493        8.8534266980        5.2701626101
  H         4.2350730928        9.1380710877        3.6301040881
  C         0.9221735246        8.3499784876        1.8430275769
  S         1.1499031742        6.6131161468        2.4355839998
  O        -0.0696138690        6.3062183934        3.2065588386
  C         0.8684036349        5.8765765703        0.7772825811
  H         1.7644003612        8.6130506701        1.1938123689
  H         0.0802423155        8.3150479927        1.2547396878
  H         0.8994560370        8.9622340111        2.7494476043
  H        -0.0108337133        6.2611452273        0.3521420090
  H         1.7639515240        6.1708879601        0.1687912037
  H         0.8774617702        4.8648167417        0.8165203370
  C         3.6077645032        1.0139732115        5.8986778781
  S         1.9588252918        1.6639919269        5.3288473986
  O         1.5478394455        0.7885694536        4.2148691103
  C         1.0313794070        1.0551018434        6.8123426430
  H         3.8813634819        1.6180074493        6.7205645306
  H         3.4912854861       -0.0020942932        6.2739657200
  H         4.3100064060        1.0812443740        5.0743149888
  H         1.2777871981       -0.0001312873        6.9681254143
  H         1.3267343445        1.6465040945        7.6715008638
  H        -0.0411784339        1.1958009109        6.6235211695
  C         4.2822999806        4.4591156227        7.6996948861
  S         2.8992841469        3.2366975460        7.7835808508
  O         3.1568775093        2.4760641470        9.0177660875
  C         1.6286636838        4.4772984903        8.1878495705
  H         4.1965275772        5.0874179670        6.7885981729
  H         4.2474254872        5.0306443328        8.6118298362
  H         5.1827685269        3.9017197144        7.6172100722
  H         1.9985191596        5.0745225723        8.9942424362
  H         1.4747355424        5.1001599391        7.3135403245
  H         0.6724662150        3.9441528247        8.4625404256
  C         7.9856259451        0.6720859598        1.0613136061
  S         7.5310019558        1.8956495290        2.3513588451
  O         6.3087688400        2.5614141958        1.8498018284
  C         6.9411382165        0.6551505932        3.5756987952
  H         8.8104065008        0.2212854893        1.4028777541
  H         7.1509855643       -0.0050601216        0.9011157381
  H         8.2412380065        1.1982320449        0.1093263600
  H         6.2220837908        0.0134921715        3.0995566350
  H         7.7299733489        0.2360930521        4.0874062240
  H         6.4864903921        1.1987626836        4.3748434799
  C         7.8128332004        7.6199819806        8.4824474939
  S         7.7922451373        6.8831020249        6.8033796502
  O         9.0378276190        7.3742209162        6.1563380077
  C         8.1375694388        5.1753081226        7.3644254466
  H         6.8613810522        7.2543315088        8.9696110294
  H         8.6933077688        7.2988611926        8.9609154598
  H         7.8237538053        8.6863617224        8.3570440190
  H         9.0328139453        5.1667672044        8.0315463893
  H         7.2685852378        4.7922199452        7.9028772623
  H         8.3595715083        4.5458019654        6.4768274679
  C         3.8873592377        4.3591786430        1.8239176363
  S         3.1654817861        4.3805568007        3.5057032740
  O         2.1469045906        3.3124151224        3.5241120645
  C         4.6559421005        3.6706856687        4.3293190462
  H         4.6542615090        5.1596478909        1.7285469887
  H         4.2872275339        3.3501253136        1.6702872002
  H         3.0559335345        4.6163752207        1.1587105998
  H         5.0124605506        2.7974897303        3.8286214641
  H         5.4604514517        4.4382146756        4.3132105187
  H         4.4073708090        3.4285657943        5.2943173346
  C         4.1621326337        0.5147369514        0.8101245122
  S         2.7773580311        0.6413145893        2.0075822344
  O         3.3069726689        1.4880684146        3.0972071925
  C         1.7399056672        1.7443500152        0.9588933340
  H         3.7539113542       -0.1127019738       -0.0426169280
  H         4.4238337871        1.4498165309        0.4313962409
  H         4.9457029851       -0.0315292473        1.3495069056
  H         2.2502107331        2.6009322332        0.6441134073
  H         1.3864723744        1.1510924009        0.0916602259
  H         0.9426731293        2.1340181922        1.5519956796
  C         8.3377830959        4.2250386428        3.4233434949
  S         9.0878622877        4.3529622355        1.7370084475
  O         8.9792570043        3.0069732560        1.1310498336
  C         7.7097002576        5.3488993654        1.0314440245
  H         8.3326431513        5.1531489753        3.8717144859
  H         7.3124342522        3.8939284865        3.3484618073
  H         8.9537464388        3.5705937564        3.9897651965
  H         6.7829090663        4.8021893615        1.2823783510
  H         7.7586968260        6.3548336262        1.4409543215
  H         7.8483361260        5.4143609631       -0.0446485125
  C         6.5871225921        8.3589446613        5.5225715300
  S         7.5482553568        7.1326283881        4.5367215083
  O         6.5482734357        6.4186582103        3.6969148472
  C         8.3103603370        8.3817561291        3.4080287995
  H         7.2814956013        8.9490694734        6.1762095719
  H         6.0383224647        8.9662589780        4.8786315094
  H         5.9289626575        7.8079774952        6.1408570862
  H         7.6066037707        8.9461531555        2.8334971233
  H         9.0391519824        8.9666651921        4.0086482266
  H         8.7870089867        7.8298138196        2.6344023718
     100
 i =        5, time =        2.500, E =      -409.5159316152
  C         2.4000875175        6.3761179465        5.3182698813
  S         3.7816801265        6.7943916244        4.1881912996
  O         3.2953782335        6.4803233651        2.8122723846
  C         3.6134324669        8.5796528878        4.3572049758
  H         2.7287363994        6.6208677328        6.3267271302
  H         1.4882118202        6.9255459443        5.0549096808
  H         2.1619937294        5.3290351258        5.2819906872
  H         2.5607250267        8.8103529987        4.1500707086
  H         3.9095841374        8.8299017052        5.2410873328
  H         4.2315232423        9.1472955129        3.6345025570
  C         0.9238194704        8.3495989019        1.8425213543
  S         1.1512701001        6.6125453413        2.4370754943
  O        -0.0682526484        6.3074170084        3.2062909006
  C         0.8688507897        5.8847839191        0.7766482449
  H         1.7512793966        8.6079845757        1.1741727670
  H         0.0965826905        8.2700090859        1.2422190180
  H         0.9048774151        8.9483410455        2.7508372167
  H         0.0102409470        6.2519196907        0.3505593018
  H         1.7733502415        6.2029189025        0.1791857130
  H         0.9189142042        4.8815324576        0.7851632930
  C         3.6112719212        1.0167626271        5.9047095399
  S         1.9575642281        1.6651636579        5.3293177577
  O         1.5467613009        0.7888777987        4.2148224496
  C         1.0265030976        1.0540599555        6.8125505039
  H         3.8708841388        1.6335990623        6.7175545507
  H         3.4857574861        0.0102587032        6.3135110750
  H         4.3097812138        1.0865730109        5.0807996348
  H         1.2830049865       -0.0003280478        6.9719930365
  H         1.3150795737        1.6485383202        7.6788032686
  H        -0.0394129693        1.1950843076        6.6203957238
  C         4.2820303965        4.4629208255        7.7019993203
  S         2.8995524921        3.2374047205        7.7839232596
  O         3.1679211082        2.4792894775        9.0144495582
  C         1.6299237104        4.4746332124        8.1840320431
  H         4.2114817648        5.0872461223        6.7788970306
  H         4.2426953365        5.0189960750        8.6231810788
  H         5.1808115896        3.8972201702        7.6178556737
  H         2.0132654645        5.0526811343        8.9685000284
  H         1.4749990687        5.0980035048        7.3053871514
  H         0.6784468895        3.9352814602        8.4592352100
  C         7.9820855728        0.6747432374        1.0622205550
  S         7.5292416604        1.8939056103        2.3498001953
  O         6.3072165438        2.5595927620        1.8502473129
  C         6.9351248339        0.6619718645        3.5782771191
  H         8.8017397225        0.2682988146        1.3993732265
  H         7.1536617707       -0.0013724209        0.8951726661
  H         8.2361433820        1.1986606135        0.0971951683
  H         6.2047455588        0.0198621131        3.1039757121
  H         7.6933575352        0.2942996173        4.1537714090
  H         6.4831538010        1.2227586304        4.3720724774
  C         7.8132882604        7.6220054995        8.4824899211
  S         7.7924703639        6.8813113027        6.8064516772
  O         9.0405803683        7.3784091152        6.1606277250
  C         8.1354547087        5.1765112665        7.3641173251
  H         6.8456640342        7.2571130405        8.9591474344
  H         8.6908161424        7.3097682078        8.9566156675
  H         7.8330188899        8.6812175397        8.3437864449
  H         9.0318202463        5.1615590051        8.0238671373
  H         7.2676812164        4.7891806576        7.9026266229
  H         8.3605438082        4.5456521117        6.4773817673
  C         3.8893798232        4.3577909096        1.8262122894
  S         3.1679557731        4.3784433901        3.5055436756
  O         2.1466772689        3.3113678052        3.5235186685
  C         4.6584313493        3.6698057445        4.3308818928
  H         4.6526224283        5.1676632932        1.7190888817
  H         4.2922558719        3.3395524481        1.6809612177
  H         3.0544192355        4.6166842153        1.1720972731
  H         5.0253985505        2.8010517474        3.8315167020
  H         5.4710000526        4.4403811800        4.3208884174
  H         4.4028949830        3.4272041543        5.2941860335
  C         4.1651184203        0.5129259931        0.8133058504
  S         2.7769086858        0.6420000366        2.0064049527
  O         3.3135861241        1.4876908912        3.0954598149
  C         1.7355823296        1.7402997249        0.9641167933
  H         3.7498775687       -0.1169047593       -0.0404385166
  H         4.4302261984        1.4434807596        0.4148234065
  H         4.9293267823       -0.0363925243        1.3649571151
  H         2.2050303585        2.6209354645        0.6796952787
  H         1.3874089831        1.1461651084        0.0837791847
  H         0.9490582659        2.1266106123        1.5638099480
  C         8.3367165418        4.2226318501        3.4269763279
  S         9.0835157382        4.3507086378        1.7400099193
  O         8.9759331083        3.0057842228        1.1289713236
  C         7.7098366048        5.3508435327        1.0347119779
  H         8.3142515300        5.1369032528        3.8813790964
  H         7.3057597181        3.8965361191        3.3579135807
  H         8.9576668664        3.5759990432        4.0010228444
  H         6.7772867151        4.7943081649        1.2926844270
  H         7.7675376189        6.3583806918        1.4398639955
  H         7.8492171324        5.4135157644       -0.0263567025
  C         6.5850079968        8.3606405340        5.5211086232
  S         7.5471923749        7.1343951082        4.5361389480
  O         6.5483993201        6.4195088840        3.6926557676
  C         8.3127544568        8.3782006667        3.4026190801
  H         7.2743096444        8.9569748301        6.1879889282
  H         6.0273278768        8.9540850689        4.8856873812
  H         5.9188387462        7.8047923046        6.1314757541
  H         7.6426284725        8.9052364449        2.7561624242
  H         9.0446599625        8.9662925669        4.0082611018
  H         8.7767606629        7.8143185731        2.6391554069
     100
 i =        2, time =        1.000, E =      -409.1644557959
  C         2.3821659026        6.3871373861        5.3135136337
  S         3.7759414502        6.7936727255        4.1880304156
  O         3.2972589603        6.4699313923        2.8219303650
  C         3.5979018539        8.6077796711        4.3608565226
  H         2.7017766454        6.6411631750        6.3217502326
  H         1.5064411248        6.9505242949        5.0291459602
  H         2.1758422973        5.3208412217        5.2596478291
  H         2.5384011337        8.8581832620        4.1664295434
  H         3.8881284483        8.8876882039        5.3290444742
  H         4.2406265164        9.1229794487        3.6277521289
  C         0.9233228432        8.3511173639        1.8446235898
  S         1.1461931757        6.6133204910        2.4325141581
  O        -0.0696431915        6.3048943210        3.2090644167
  C         0.8680461597        5.8665110234        0.7761687160
  H         1.7808291779        8.6184604163        1.2263728578
  H         0.0474001679        8.3866488950        1.2742457690
  H         0.8935110149        8.9786234378        2.7388745742
  H        -0.0378213964        6.2656347836        0.3481421342
  H         1.7443478712        6.1208261209        0.1537306538
  H         0.8165211741        4.8231971974        0.8760721778
  C         3.6023876368        1.0080084312        5.8882690016
  S         1.9628706046        1.6614373984        5.3291778764
  O         1.5467140483        0.7883065270        4.2144373309
  C         1.0433855676        1.0568935033        6.8102819246
  H         3.9068650039        1.6016654848        6.7212626772
  H         3.4951451940       -0.0197184017        6.2055986521
  H         4.3045779088        1.0846447089        5.0646708827
  H         1.2834616691        0.0053500576        6.9639839004
  H         1.3484958256        1.6537437220        7.6632625815
  H        -0.0274643798        1.1969069317        6.6281046587
  C         4.2833420822        4.4541426327        7.6975715430
  S         2.9009526528        3.2343401178        7.7833362669
  O         3.1396447967        2.4690693625        9.0202979631
  C         1.6247023675        4.4821016416        8.1953574463
  H         4.1710239906        5.0754933259        6.8033883762
  H         4.2568301425        5.0414465754        8.5973580128
  H         5.1887805307        3.9058645176        7.6108046429
  H         1.9820471396        5.0931509036        9.0302588483
  H         1.4655455320        5.0948523810        7.3219394779
  H         0.6862209622        3.9581757932        8.4695452754
  C         7.9899613249        0.6676334777        1.0624725426
  S         7.5332929354        1.8981664017        2.3533101354
  O         6.3135914009        2.5652103814        1.8508659064
  C         6.9491787883        0.6476891083        3.5710631838
  H         8.8372414332        0.1425211537        1.4141399244
  H         7.1506951244       -0.0113791489        0.9111245074
  H         8.2356904318        1.1981618354        0.1310243968
  H         6.2456630941       -0.0006870800        3.0846115228
  H         7.7884212888        0.1434405347        3.9798337857
  H         6.4841901833        1.1777567496        4.3868906314
  C         7.8124122807        7.6157238259        8.4830491705
  S         7.7912142739        6.8861863776        6.7988402347
  O         9.0325080159        7.3673019261        6.1497263901
  C         8.1426807685        5.1744838896        7.3640565631
  H         6.9004984027        7.2550187890        8.9931712637
  H         8.7047861008        7.2899803982        8.9776989245
  H         7.8047856441        8.6978201183        8.3759819164
  H         9.0225661485        5.1796142346        8.0397640117
  H         7.2697973909        4.8012817428        7.8981691810
  H         8.3558704946        4.5539482763        6.4763451726
  C         3.8829496640        4.3591759475        1.8176082220
  S         3.1610763847        4.3852769703        3.5062099607
  O         2.1455387719        3.3163716335        3.5254883825
  C         4.6525369664        3.6733958899        4.3239373648
  H         4.6553724837        5.1297716845        1.7453650060
  H         4.2861920918        3.3597610593        1.6470851855
  H         3.0717919426        4.6091199783        1.1312908148
  H         4.9816014234        2.7895494764        3.8121018860
  H         5.4476089910        4.4283858473        4.2919097610
  H         4.4053891053        3.4356716934        5.3069405198
  C         4.1564050682        0.5127540735        0.8024277052
  S         2.7776653154        0.6412612436        2.0092858089
  O         3.2989086742        1.4936172117        3.0993866451
  C         1.7471007069        1.7486492725        0.9542781583
  H         3.7770050819       -0.1007944578       -0.0461587663
  H         4.4234061779        1.4683080702        0.4586779738
  H         4.9684898724       -0.0183674201        1.3149684155
  H         2.3265009756        2.5803194866        0.6095280764
  H         1.3841637116        1.1578530023        0.1089771843
  H         0.9299330120        2.1312459067        1.5444994663
  C         8.3418177615        4.2259955210        3.4162978243
  S         9.0937244646        4.3570003103        1.7338252749
  O         8.9834167763        3.0099224328        1.1337300551
  C         7.7085844909        5.3444694590        1.0262892024
  H         8.3568017089        5.1847522362        3.8630905430
  H         7.3203294276        3.8888203179        3.3245271786
  H         8.9408934818        3.5456910764        3.9834230526
  H         6.7871499895        4.8172663535        1.2641199706
  H         7.7523777083        6.3424359837        1.4538763463
  H         7.8533467382        5.4111501649       -0.0538520572
  C         6.5929980098        8.3557078128        5.5247338445
  S         7.5494681254        7.1307274463        4.5366483919
  O         6.5475017788        6.4195231420        3.7050611231
  C         8.3044828311        8.3876277846        3.4164584033
  H         7.2926639026        8.9333970569        6.1468748080
  H         6.0482239347        8.9936688774        4.8601091683
  H         5.9353721457        7.8141112628        6.1524913576
  H         7.5447560184        9.0118346831        2.9672041362
  H         9.0266488470        8.9613708297        4.0050372798
  H         8.7972984589        7.8547228899        2.6242964498
     100
 i =       10, time =        5.000, E =      -409.8596813442
  C         2.4230485337        6.3729906899        5.3325439492
  S         3.7982400212        6.7955289774        4.1899932250
  O         3.2949324644        6.4935688369        2.7956357690
  C         3.6416883825        8.5095281162        4.3332780055
  H         2.7807816841        6.6058631341        6.3491708514
  H         1.4844557822        6.8846825443        5.1106936504
  H         2.1342592197        5.3391712599        5.3226231151
  H         2.6206683424        8.7529605440        4.1378414443
  H         4.0243901922        8.6620678512        5.2219835382
  H         4.2194380772        9.1322493855        3.6451986798
  C         0.9398409558        8.3428275632        1.8497176519
  S         1.1614522943        6.6082077366        2.4445599220
  O        -0.0577641451        6.3095891419        3.2064603438
  C         0.8843568024        5.9408442509        0.7760948410
  H         1.6471559649        8.5196963232        1.0554038620
  H         0.1289000003        8.0457278667        1.1543767586
  H         0.9341079489        8.9379586075        2.7184721444
  H         0.0726504638        6.2792929972        0.2966500146
  H         1.7715599443        6.4024416041        0.2731909711
  H         1.1541711189        4.9437875674        0.5954167112
  C         3.6177697376        1.0406966120        5.9456685557
  S         1.9541179638        1.6672126534        5.3344123654
  O         1.5364431560        0.7853916040        4.2161541287
  C         1.0085828306        1.0600487189        6.8089610862
  H         3.8217558365        1.7200977754        6.7315595634
  H         3.4769107824        0.0988331625        6.5319120206
  H         4.3242479992        1.1503230558        5.1587770514
  H         1.2640369814        0.0059575749        7.0071609728
  H         1.3148757282        1.6346610021        7.6857748069
  H        -0.0666704687        1.1925189315        6.5793407870
  C         4.2824779447        4.4836303528        7.7017618567
  S         2.9045960141        3.2490288555        7.7856637650
  O         3.2288842422        2.4957166287        8.9942058958
  C         1.6340912138        4.4632940784        8.1609262600
  H         4.2918496021        5.0879551672        6.7803971369
  H         4.2483220506        4.9950357795        8.6620730423
  H         5.1851423340        3.8806688936        7.6134140376
  H         2.1426358474        4.9765973938        8.8410656142
  H         1.5107740388        5.0947179620        7.2441081737
  H         0.7419284515        3.9114015156        8.4408846091
  C         7.9535728720        0.7039256750        1.0523424066
  S         7.5260187342        1.8822873445        2.3415954159
  O         6.2890333886        2.5599383940        1.8427718522
  C         6.8797512004        0.6997140202        3.5875294352
  H         8.8293856708        0.4708468002        1.4255057531
  H         7.1532320491        0.0027020617        0.8853625719
  H         8.2038687740        1.2022421898        0.0661711746
  H         6.1314200038        0.0318098768        3.1446680482
  H         7.5219214873        0.5387433292        4.5035269138
  H         6.4151613588        1.3902462540        4.3494180516
  C         7.8064618033        7.6241289629        8.4702062035
  S         7.7885631493        6.8707766575        6.8247148166
  O         9.0618106429        7.4110672662        6.1876493160
  C         8.1227144972        5.1837562547        7.3589679997
  H         6.8154766732        7.2989446381        8.9106521278
  H         8.6990416382        7.3893456724        8.9617696652
  H         7.8898239431        8.6958242155        8.2855803669
  H         8.9818638351        5.1720569873        7.9840236309
  H         7.2443927784        4.7808064151        7.8883235729
  H         8.3496721961        4.5536701756        6.4729588167
  C         3.9002094177        4.3548105374        1.8363124124
  S         3.1783339237        4.3680021760        3.5048671863
  O         2.1411847077        3.3155874524        3.5139254611
  C         4.6721204450        3.6638545967        4.3329230364
  H         4.6445865683        5.2000222891        1.6776351329
  H         4.3282117077        3.3202980818        1.7135500181
  H         3.0469973824        4.6369692242        1.2509882245
  H         5.0952199968        2.7912226104        3.8164004748
  H         5.4836216986        4.4572075751        4.3268631957
  H         4.3462229735        3.4264732914        5.3760585838
  C         4.1755400404        0.4956704832        0.8312424872
  S         2.7743428299        0.6431013612        2.0017581499
  O         3.3457721106        1.4822709113        3.0820891420
  C         1.7144362106        1.7110139336        0.9888484358
  H         3.7514882710       -0.1082759106       -0.0125410393
  H         4.5115405328        1.4169184380        0.3527963932
  H         4.8951838293       -0.0759669295        1.4155554559
  H         1.9868457719        2.7226481561        0.8866193888
  H         1.3902416791        1.1926516515        0.0668018694
  H         0.9736647321        2.0492106165        1.6370901497
  C         8.3247267986        4.2057937677        3.4396915204
  S         9.0617056014        4.3367334097        1.7625002065
  O         8.9588893001        2.9939936124        1.1148773592
  C         7.7015681590        5.3574902966        1.0514121837
  H         8.2269468052        5.0832005245        3.9348110213
  H         7.2702483363        3.8844955920        3.4258119934
  H         8.9606341961        3.5354278701        4.0337220245
  H         6.7994515478        4.7845824677        1.3134235597
  H         7.7757429839        6.3449592623        1.4520192717
  H         7.8467858412        5.4071534293        0.0649431338
  C         6.5785479847        8.3624982178        5.5269173663
  S         7.5381159262        7.1469183502        4.5288875096
  O         6.5406215430        6.4317207057        3.6711694962
  C         8.3289293216        8.3518642655        3.3728222397
  H         7.2188889780        8.9860190025        6.2255623320
  H         5.9446715234        8.9593174121        4.8825565769
  H         5.8476873997        7.8026627606        6.0891357205
  H         7.8193865941        8.7147134787        2.4161620208
  H         9.0559652288        8.9373749368        4.0062793802
  H         8.6966142397        7.7356830684        2.6692853197
     100
 i =       14, time =        7.000, E =      -409.9827307567
  C         2.4428569355        6.3889674153        5.3381972269
  S         3.8050235959        6.8007205419        4.1942462384
  O         3.3019786333        6.5103765477        2.7836979787
  C         3.6702830838        8.4490223710        4.3059712326
  H         2.8118283886        6.6143565540        6.3399799739
  H         1.4872901161        6.8702798534        5.1466319653
  H         2.1420735378        5.3315514204        5.3223294335
  H         2.6461552570        8.7172920793        4.1477316413
  H         4.1759559384        8.4858611764        5.3126033158
  H         4.2252006636        9.0751485247        3.6943772729
  C         0.9540909230        8.3279995841        1.8407725498
  S         1.1744459555        6.6031462409        2.4467492348
  O        -0.0398117013        6.3110407381        3.2079314109
  C         0.9165751768        5.9840518000        0.7701913283
  H         1.5639970221        8.4573461197        0.9535134019
  H         0.1382997471        7.9246292579        1.1462486610
  H         0.9719939816        8.9667864393        2.6801730770
  H         0.0901747663        6.2839358379        0.2049468887
  H         1.7653853091        6.5869953377        0.3471585495
  H         1.3109713392        5.0051671730        0.4426192459
  C         3.6103358505        1.0690291807        5.9877518471
  S         1.9549479440        1.6688692560        5.3423314137
  O         1.5218663434        0.7897150716        4.2120683429
  C         0.9897970318        1.0590754508        6.8098021590
  H         3.8003009420        1.8165006759        6.7487551941
  H         3.4820715302        0.1856563837        6.6682490725
  H         4.3676724581        1.2273951596        5.2214698277
  H         1.2423806976        0.0282933669        7.0153942844
  H         1.3235373210        1.6491338110        7.6758075391
  H        -0.1020729668        1.1913642398        6.5546983757
  C         4.2809055837        4.4980899760        7.6930998820
  S         2.9064178190        3.2613138936        7.7828233870
  O         3.2751816059        2.5036691908        8.9741922799
  C         1.6477108809        4.4475033765        8.1328485584
  H         4.3188367292        5.1193447568        6.8123076089
  H         4.2561534842        5.0253721438        8.6898678698
  H         5.2048887598        3.8481022744        7.6110241779
  H         2.2929782999        4.9894652495        8.7916805663
  H         1.5692841211        5.0852883442        7.2233019880
  H         0.7945422192        3.8789083076        8.4047530658
  C         7.9218369892        0.7375457030        1.0341605215
  S         7.5264801716        1.8715451095        2.3404297877
  O         6.2718711535        2.5683453314        1.8370017522
  C         6.8366233851        0.7381352120        3.5872056671
  H         8.9357093674        0.5744721047        1.4622156981
  H         7.1390687328       -0.0075306674        0.8699174022
  H         8.1636203972        1.2052588063        0.0941881857
  H         6.0809911319        0.0320003182        3.2065460001
  H         7.4040812399        0.6896032168        4.6768997734
  H         6.2871374711        1.5429277629        4.2775132897
  C         7.7983514471        7.6243626616        8.4523125872
  S         7.7949604515        6.8570559873        6.8406941624
  O         9.0814941796        7.4397690412        6.2068728204
  C         8.1087106173        5.1927973256        7.3419535695
  H         6.8306139402        7.3585854180        8.8682306648
  H         8.7358066668        7.4474285563        8.9871267610
  H         7.9117678299        8.7018694537        8.2307693113
  H         8.9573841350        5.1969749948        7.9554842065
  H         7.2476781292        4.7947085797        7.8328512925
  H         8.2956097742        4.5975587033        6.4415593126
  C         3.9069732356        4.3508132701        1.8515441247
  S         3.1875998201        4.3604882890        3.5056740820
  O         2.1286794330        3.3226052115        3.5051527407
  C         4.6879974062        3.6643985682        4.3390100525
  H         4.6065747174        5.1851975384        1.6753655995
  H         4.3230301971        3.3507707643        1.7380702540
  H         3.0464168231        4.6233265657        1.2970610969
  H         5.1383146673        2.8101327316        3.7981074333
  H         5.4325548304        4.4664335540        4.3471040378
  H         4.3013236902        3.4304653903        5.4131925003
  C         4.1795009628        0.4704617729        0.8443842845
  S         2.7778881719        0.6452661653        1.9964905556
  O         3.3734614169        1.4852459124        3.0711769142
  C         1.7015073272        1.6827693299        1.0121208318
  H         3.7404137635       -0.1189986276        0.0106373651
  H         4.5792347573        1.3984468419        0.3679338335
  H         4.8925273278       -0.1034113752        1.4052696361
  H         1.8375337361        2.7768814268        1.0900166090
  H         1.3696460771        1.2607690427        0.0836834768
  H         0.9677947227        1.8921466171        1.7428511345
  C         8.3050041534        4.1816652501        3.4531263543
  S         9.0435999796        4.3234535234        1.7800368892
  O         8.9391395778        2.9954252423        1.0988752130
  C         7.6849037741        5.3531163003        1.0766677079
  H         8.1592277379        5.0907152608        3.9967387082
  H         7.2631130965        3.8592451885        3.4817979606
  H         8.9880044002        3.5112966124        4.0308566194
  H         6.7995957949        4.7765512136        1.3054270039
  H         7.7328531013        6.3354735459        1.4905245654
  H         7.8571974398        5.3997446536        0.0874486507
  C         6.5565135795        8.3672357489        5.5338293147
  S         7.5299790319        7.1575272130        4.5213344604
  O         6.5291752145        6.4387684014        3.6500535829
  C         8.3399432443        8.3323615829        3.3561012906
  H         7.1489766401        9.0160672301        6.2165282196
  H         5.8875750011        8.9752451029        4.8710598182
  H         5.7904524559        7.8016838457        6.0643375183
  H         7.9390975162        8.5769352943        2.2412800649
  H         9.0223970111        8.8841974724        3.9801417837
  H         8.6775181020        7.6249888022        2.7300420868
     100
 i =        2, time =        1.000, E =      -409.1644557689
  C         2.3821659046        6.3871373867        5.3135136341
  S         3.7759414568        6.7936727340        4.1880304282
  O         3.2972589590        6.4699313750        2.8219303507
  C         3.5979018493        8.6077796654        4.3608565276
  H         2.7017766573        6.6411631800        6.3217502110
  H         1.5064411367        6.9505243077        5.0291459615
  H         2.1758422840        5.3208412272        5.2596478410
  H         2.5384011333        8.8581833042        4.1664295327
  H         3.8881284393        8.8876881867        5.3290444630
  H         4.2406265160        9.1229795009        3.6277521084
  C         0.9233228247        8.3511173557        1.8446235937
  S         1.1461931771        6.6133204930        2.4325141661
  O        -0.0696431893        6.3048943224        3.2090644299
  C         0.8680461780        5.8665110190        0.7761687016
  H         1.7808292226        8.6184605341        1.2263727272
  H         0.0474002334        8.3866489597        1.2742457333
  H         0.8935110499        8.9786233674        2.7388746341
  H        -0.0378214003        6.2656347267        0.3481421368
  H         1.7443478553        6.1208261608        0.1537306537
  H         0.8165211315        4.8231974746        0.8760720602
  C         3.6023876279        1.0080084296        5.8882689980
  S         1.9628706076        1.6614373972        5.3291778745
  O         1.5467140486        0.7883065292        4.2144373308
  C         1.0433855640        1.0568935019        6.8102819309
  H         3.9068650590        1.6016654928        6.7212626891
  H         3.4951451830       -0.0197183960        6.2055986540
  H         4.3045779358        1.0846447293        5.0646708474
  H         1.2834616731        0.0053500526        6.9639838868
  H         1.3484958178        1.6537437085        7.6632625582
  H        -0.0274643732        1.1969069313        6.6281046596
  C         4.2833420810        4.4541426311        7.6975715423
  S         2.9009526543        3.2343401176        7.7833362681
  O         3.1396447917        2.4690693605        9.0202979655
  C         1.6247023688        4.4821016509        8.1953574468
  H         4.1710239892        5.0754933073        6.8033883777
  H         4.2568301382        5.0414465758        8.5973579897
  H         5.1887805208        3.9058645225        7.6108046421
  H         1.9820471401        5.0931508732        9.0302587915
  H         1.4655455220        5.0948523832        7.3219394877
  H         0.6862209705        3.9581757893        8.4695452624
  C         7.9899613278        0.6676334741        1.0624725416
  S         7.5332929276        1.8981663946        2.3533101451
  O         6.3135913950        2.5652103941        1.8508658914
  C         6.9491787832        0.6476891286        3.5710631897
  H         8.8372414333        0.1425211588        1.4141399303
  H         7.1506951253       -0.0113791494        0.9111245101
  H         8.2356904463        1.1981617877        0.1310243564
  H         6.2456631463       -0.0006870441        3.0846114824
  H         7.7884212435        0.1434406197        3.9798336975
  H         6.4841900527        1.1777568072        4.3868907030
  C         7.8124122837        7.6157238199        8.4830491685
  S         7.7912142738        6.8861863741        6.7988402406
  O         9.0325080261        7.3673019328        6.1497263811
  C         8.1426807645        5.1744838923        7.3640565664
  H         6.9004983921        7.2550187977        8.9931712716
  H         8.7047860823        7.2899804251        8.9776989167
  H         7.8047856463        8.6978201149        8.3759819181
  H         9.0225661409        5.1796142216        8.0397640104
  H         7.2697974123        4.8012817405        7.8981691842
  H         8.3558704836        4.5539482856        6.4763451697
  C         3.8829496682        4.3591759511        1.8176082224
  S         3.1610763732        4.3852769688        3.5062099530
  O         2.1455387778        3.3163716248        3.5254883881
  C         4.6525369620        3.6733958896        4.3239373643
  H         4.6553724892        5.1297716598        1.7453649584
  H         4.2861920758        3.3597610390        1.6470851981
  H         3.0717919122        4.6091199779        1.1312908373
  H         4.9816014471        2.7895495052        3.8121018669
  H         5.4476090144        4.4283858289        4.2919097732
  H         4.4053891175        3.4356716822        5.3069405279
  C         4.1564050698        0.5127540697        0.8024277059
  S         2.7776653155        0.6412612454        2.0092858114
  O         3.2989086700        1.4936172221        3.0993866473
  C         1.7471007082        1.7486492679        0.9542781515
  H         3.7770050865       -0.1007944471       -0.0461587855
  H         4.4234061839        1.4683080635        0.4586779625
  H         4.9684898670       -0.0183674312        1.3149684038
  H         2.3265010124        2.5803195021        0.6095280292
  H         1.3841637051        1.1578530536        0.1089771819
  H         0.9299330408        2.1312458579        1.5444994542
  C         8.3418177637        4.2259955124        3.4162978205
  S         9.0937244525        4.3570002996        1.7338252856
  O         8.9834167936        3.0099224494        1.1337300487
  C         7.7085844892        5.3444694544        1.0262892074
  H         8.3568017227        5.1847522800        3.8630905016
  H         7.3203294121        3.8888203352        3.3245272009
  H         8.9408935042        3.5456911180        3.9834230622
  H         6.7871499871        4.8172663707        1.2641199602
  H         7.7523777120        6.3424359541        1.4538763127
  H         7.8533467892        5.4111501404       -0.0538520726
  C         6.5929980143        8.3557078099        5.5247338384
  S         7.5494681249        7.1307274503        4.5366483878
  O         6.5475017668        6.4195231386        3.7050611219
  C         8.3044828824        8.3876277353        3.4164583890
  H         7.2926639094        8.9333970744        6.1468748094
  H         6.0482238909        8.9936689077        4.8601091498
  H         5.9353721237        7.8141112542        6.1524913467
  H         7.5447558585        9.0118347282        2.9672043572
  H         9.0266488333        8.9613708658        4.0050372487
  H         8.7972985484        7.8547229255        2.6242964058
     100
 i =       15, time =        7.500, E =      -410.0009870804
  C         2.4451007820        6.3937586078        5.3401471013
  S         3.8058023327        6.8021902530        4.1951197433
  O         3.3066135369        6.5180019309        2.7809603964
  C         3.6761962426        8.4329907132        4.3022504216
  H         2.8186641047        6.6171817540        6.3374122147
  H         1.4947166286        6.8705023263        5.1556836758
  H         2.1418500918        5.3302256349        5.3205748458
  H         2.6497423489        8.7092434903        4.1546066850
  H         4.2026330473        8.4424126889        5.3243741738
  H         4.2381129030        9.0583558486        3.7009403263
  C         0.9601540278        8.3233918181        1.8362910185
  S         1.1766773464        6.6024097906        2.4473582255
  O        -0.0354247753        6.3100682203        3.2088483427
  C         0.9266054769        5.9960505126        0.7678174693
  H         1.5484713844        8.4335334746        0.9329403157
  H         0.1430398670        7.8976031920        1.1575295682
  H         0.9795256041        8.9763664253        2.6726837715
  H         0.0938569874        6.2824719319        0.1872240541
  H         1.7605352642        6.6374135620        0.3585114824
  H         1.3413210530        5.0303129908        0.4194276606
  C         3.6081086873        1.0759054083        5.9981142709
  S         1.9542381385        1.6682570671        5.3431111743
  O         1.5169820283        0.7904683102        4.2105563733
  C         0.9842172243        1.0578999257        6.8082238522
  H         3.7930969435        1.8370626384        6.7517293741
  H         3.4854841060        0.2122502102        6.6925156127
  H         4.3810688224        1.2452078990        5.2429789369
  H         1.2358310923        0.0302431659        7.0105536741
  H         1.3242078891        1.6532209650        7.6688981412
  H        -0.1079512597        1.1891463660        6.5491858397
  C         4.2787657546        4.5016898961        7.6916898626
  S         2.9061310949        3.2652242116        7.7818134226
  O         3.2865900814        2.5069723173        8.9696305443
  C         1.6521813509        4.4419050554        8.1249447201
  H         4.3221389653        5.1325627044        6.8207258432
  H         4.2630836435        5.0312832487        8.6856095960
  H         5.2075714518        3.8317781357        7.6101686116
  H         2.3375648769        4.9884181376        8.7756799124
  H         1.5850509271        5.0815162157        7.2242830740
  H         0.8101553073        3.8642409217        8.4022271828
  C         7.9131765852        0.7471128113        1.0272164618
  S         7.5262370542        1.8674637699        2.3402824263
  O         6.2675342428        2.5704268443        1.8356967585
  C         6.8268769869        0.7494914915        3.5876770185
  H         8.9538288643        0.5981560871        1.4699863749
  H         7.1405944169       -0.0034775995        0.8729057855
  H         8.1520640520        1.2078431844        0.0989753117
  H         6.0707450325        0.0350038442        3.2223980163
  H         7.3782483988        0.7260794111        4.7033135398
  H         6.2501017332        1.5783346286        4.2501946880
  C         7.7989863347        7.6242625823        8.4474485949
  S         7.7979416725        6.8541420411        6.8446727822
  O         9.0847332465        7.4445058855        6.2130515376
  C         8.1046929455        5.1947099154        7.3351116902
  H         6.8295800810        7.3701554057        8.8567518217
  H         8.7395012991        7.4615208790        8.9938912479
  H         7.9124935455        8.6966188714        8.2135735929
  H         8.9577200380        5.2014919600        7.9455415016
  H         7.2445419548        4.7972068443        7.8169788061
  H         8.2808300443        4.6050739555        6.4331290389
  C         3.9067221121        4.3509638630        1.8546680679
  S         3.1902357705        4.3588813334        3.5061411360
  O         2.1241094214        3.3223561280        3.5042110576
  C         4.6913526774        3.6643144053        4.3413762028
  H         4.5948854410        5.1744125076        1.6817353592
  H         4.3181986446        3.3602219826        1.7432601509
  H         3.0414266662        4.6200411574        1.2989227552
  H         5.1420875007        2.8119771790        3.7967116962
  H         5.4253557991        4.4717568835        4.3468081516
  H         4.2988091295        3.4308062396        5.4091542012
  C         4.1797775487        0.4638941082        0.8486706082
  S         2.7798396144        0.6471764382        1.9944625686
  O         3.3801618102        1.4849490738        3.0686872623
  C         1.6975098904        1.6733997727        1.0179218262
  H         3.7402815233       -0.1224484316        0.0163560218
  H         4.5899507497        1.3872045293        0.3809774519
  H         4.8971352231       -0.1136370324        1.4025188909
  H         1.8110867913        2.7912545411        1.1397488775
  H         1.3690249258        1.2813847878        0.0973700689
  H         0.9576031553        1.8508245410        1.7753990028
  C         8.3007606293        4.1756234516        3.4564542128
  S         9.0384366455        4.3195211801        1.7845894714
  O         8.9351235143        2.9988172734        1.0947097241
  C         7.6813781814        5.3507015201        1.0833648992
  H         8.1447324454        5.0901762581        4.0125821102
  H         7.2610717917        3.8497659853        3.4913251063
  H         8.9952286765        3.5106028094        4.0234613401
  H         6.7988907293        4.7787368334        1.3040564878
  H         7.7172801013        6.3342070728        1.5080723773
  H         7.8582380430        5.3959026486        0.0858774025
  C         6.5494820157        8.3683679207        5.5356902148
  S         7.5269413275        7.1593071546        4.5196137067
  O         6.5268641720        6.4409978915        3.6443627467
  C         8.3420724471        8.3286869821        3.3529858145
  H         7.1267994129        9.0231148554        6.2101723430
  H         5.8780193652        8.9763796801        4.8806217218
  H         5.7721987525        7.8010299660        6.0642979246
  H         7.9675076465        8.5504606257        2.2188958797
  H         9.0114296611        8.8739797010        3.9728873684
  H         8.6775150050        7.5896207773        2.7406899679
     100
 i =        9, time =        4.500, E =      -409.8078283434
  C         2.4186507779        6.3718932470        5.3291561196
  S         3.7949263818        6.7953579324        4.1885776264
  O         3.2958821688        6.4904172423        2.7978719903
  C         3.6351603863        8.5250891143        4.3401514559
  H         2.7722836821        6.6035714815        6.3482149292
  H         1.4820423505        6.8971434809        5.1013989332
  H         2.1401256174        5.3313698995        5.3162161622
  H         2.6099322949        8.7632923320        4.1404453621
  H         3.9889279944        8.7020896162        5.2085850386
  H         4.2230586861        9.1422972596        3.6441491387
  C         0.9373421293        8.3429337694        1.8496111971
  S         1.1579247491        6.6092067264        2.4440242424
  O        -0.0603067509        6.3099773171        3.2053096670
  C         0.8787231405        5.9299557854        0.7768509895
  H         1.6716136582        8.5393513960        1.0807914447
  H         0.1323864929        8.0892882060        1.1719319793
  H         0.9210208935        8.9366203869        2.7270010015
  H         0.0721747783        6.2709725841        0.3156827668
  H         1.7732092441        6.3601172939        0.2519530558
  H         1.1079960668        4.9361131290        0.6347439569
  C         3.6180125898        1.0354564252        5.9359629967
  S         1.9544321602        1.6664214098        5.3329054438
  O         1.5387961531        0.7860467542        4.2177964607
  C         1.0125813932        1.0581393940        6.8099684292
  H         3.8320130285        1.7039295111        6.7285937956
  H         3.4792806519        0.0731863866        6.4902744337
  H         4.3188199867        1.1312189571        5.1395246297
  H         1.2667556644        0.0032170431        7.0007997787
  H         1.3134222360        1.6383971951        7.6866473762
  H        -0.0587689833        1.1930706668        6.5981067154
  C         4.2829076555        4.4791939061        7.7022088222
  S         2.9036645917        3.2464564833        7.7856374333
  O         3.2170254810        2.4935961069        9.0002949538
  C         1.6326917516        4.4654570393        8.1661318476
  H         4.2775458504        5.0855628702        6.7734748713
  H         4.2517479814        4.9938522628        8.6501353421
  H         5.1855502518        3.8872556510        7.6162414942
  H         2.1071028820        4.9836127681        8.8605836291
  H         1.5038611418        5.0991094021        7.2577029992
  H         0.7270435602        3.9129685214        8.4415798419
  C         7.9606278539        0.6951854906        1.0556787349
  S         7.5258690967        1.8845029527        2.3428715999
  O         6.2932342611        2.5585776622        1.8454563315
  C         6.8922390842        0.6900963507        3.5870219752
  H         8.8082453424        0.4426537448        1.4133464998
  H         7.1566802349        0.0063047693        0.8887655701
  H         8.2109111767        1.2009645149        0.0700320618
  H         6.1443726643        0.0354183347        3.1353499881
  H         7.5513702937        0.4956245387        4.4418431500
  H         6.4374145082        1.3506210386        4.3563418447
  C         7.8083589845        7.6231989400        8.4742667813
  S         7.7887796950        6.8739802536        6.8207622492
  O         9.0577617455        7.4035823828        6.1828471821
  C         8.1257380961        5.1820752661        7.3611269126
  H         6.8119822842        7.2795234865        8.9211791103
  H         8.6962634109        7.3729587954        8.9587819353
  H         7.8801917357        8.6913061885        8.3000594645
  H         8.9952834002        5.1676308535        7.9946955271
  H         7.2526037470        4.7771079220        7.8947466720
  H         8.3531782793        4.5481404151        6.4736934338
  C         3.8984279345        4.3569303124        1.8337214161
  S         3.1770417024        4.3691922282        3.5053215193
  O         2.1433809908        3.3130332198        3.5171455230
  C         4.6687551728        3.6647201044        4.3320727047
  H         4.6528050537        5.2011408487        1.6817845073
  H         4.3259289384        3.3164697634        1.7056930507
  H         3.0450666746        4.6354285897        1.2344745106
  H         5.0808480184        2.7933858450        3.8234591463
  H         5.4908514352        4.4476379697        4.3268898061
  H         4.3624710465        3.4261113287        5.3553167084
  C         4.1737503149        0.4990989718        0.8285800546
  S         2.7746483101        0.6432966998        2.0024896024
  O         3.3393674454        1.4833343032        3.0851557444
  C         1.7180195662        1.7169075536        0.9829096547
  H         3.7495840056       -0.1109187826       -0.0196288164
  H         4.4959534194        1.4249954847        0.3574892573
  H         4.9028470707       -0.0708208038        1.4124020217
  H         2.0276162405        2.7081903479        0.8408005579
  H         1.3871619543        1.1748825559        0.0721009492
  H         0.9675254486        2.0768725861        1.6170350573
  C         8.3278276555        4.2101545186        3.4380228108
  S         9.0663331507        4.3390138539        1.7572796633
  O         8.9635519402        2.9962105899        1.1175808398
  C         7.7047970403        5.3576340035        1.0470812498
  H         8.2438112270        5.0816797317        3.9163529959
  H         7.2779314059        3.8877644885        3.4184308232
  H         8.9589654785        3.5449273541        4.0340287511
  H         6.7912795042        4.7818347034        1.3097735658
  H         7.7796545681        6.3496081550        1.4494946955
  H         7.8459487715        5.4085311583        0.0452870921
  C         6.5813494197        8.3635707293        5.5249307173
  S         7.5407016384        7.1442097762        4.5309188446
  O         6.5434647903        6.4289723481        3.6763450970
  C         8.3255387258        8.3567254742        3.3785955149
  H         7.2303517436        8.9772603268        6.2222351541
  H         5.9618063908        8.9543322558        4.8870573562
  H         5.8600762365        7.7991477616        6.0951578583
  H         7.7848200982        8.7518747403        2.4745037887
  H         9.0544223119        8.9496931485        4.0126249426
  H         8.7148474794        7.7528261555        2.6585387869
     100
 i =        5, time =        2.500, E =      -409.5159316305
  C         2.4000875179        6.3761179447        5.3182698813
  S         3.7816801263        6.7943916266        4.1881912997
  O         3.2953782314        6.4803233631        2.8122723844
  C         3.6134324667        8.5796528849        4.3572049768
  H         2.7287363963        6.6208677290        6.3267271281
  H         1.4882118224        6.9255459464        5.0549096791
  H         2.1619937304        5.3290351255        5.2819906848
  H         2.5607250444        8.8103529981        4.1500707132
  H         3.9095841384        8.8299016937        5.2410873324
  H         4.2315232370        9.1472955184        3.6345025573
  C         0.9238194670        8.3495988966        1.8425213520
  S         1.1512701028        6.6125453435        2.4370754982
  O        -0.0682526497        6.3074170047        3.2062909050
  C         0.8688507921        5.8847839143        0.7766482366
  H         1.7512794403        8.6079845981        1.1741727651
  H         0.0965827186        8.2700090802        1.2422190069
  H         0.9048774133        8.9483410320        2.7508372304
  H         0.0102409407        6.2519196679        0.3505593027
  H         1.7733502308        6.2029189041        0.1791857225
  H         0.9189141953        4.8815325547        0.7851632298
  C         3.6112719226        1.0167626270        5.9047095394
  S         1.9575642273        1.6651636585        5.3293177578
  O         1.5467613007        0.7888777982        4.2148224476
  C         1.0265030969        1.0540599561        6.8125505050
  H         3.8708841492        1.6335990654        6.7175545623
  H         3.4857574803        0.0102587068        6.3135110694
  H         4.3097812132        1.0865730132        5.0807996354
  H         1.2830049893       -0.0003280465        6.9719930341
  H         1.3150795679        1.6485383132        7.6788032698
  H        -0.0394129661        1.1950843090        6.6203957231
  C         4.2820303962        4.4629208234        7.7019993220
  S         2.8995524922        3.2374047205        7.7839232578
  O         3.1679211047        2.4792894787        9.0144495595
  C         1.6299237097        4.4746332128        8.1840320449
  H         4.2114817603        5.0872461140        6.7788970246
  H         4.2426953353        5.0189960757        8.6231810801
  H         5.1808115932        3.8972201716        7.6178556758
  H         2.0132654724        5.0526811106        8.9685000182
  H         1.4749990693        5.0980035066        7.3053871544
  H         0.6784468916        3.9352814568        8.4592352175
  C         7.9820855734        0.6747432387        1.0622205541
  S         7.5292416584        1.8939056083        2.3498001971
  O         6.3072165452        2.5595927631        1.8502473119
  C         6.9351248319        0.6619718661        3.5782771286
  H         8.8017397097        0.2682988227        1.3993732199
  H         7.1536617758       -0.0013724224        0.8951726694
  H         8.2361433777        1.1986606073        0.0971951565
  H         6.2047455690        0.0198621302        3.1039757027
  H         7.6933574967        0.2942996528        4.1537713783
  H         6.4831537688        1.2227586390        4.3720724869
  C         7.8132882602        7.6220054988        8.4824899198
  S         7.7924703642        6.8813113018        6.8064516763
  O         9.0405803684        7.3784091158        6.1606277261
  C         8.1354547081        5.1765112679        7.3641173257
  H         6.8456640339        7.2571130422        8.9591474348
  H         8.6908161376        7.3097682076        8.9566156656
  H         7.8330188930        8.6812175464        8.3437864531
  H         9.0318202507        5.1615589920        8.0238671302
  H         7.2676812170        4.7891806560        7.9026266319
  H         8.3605437966        4.5456521113        6.4773817615
  C         3.8893798251        4.3577909095        1.8262122896
  S         3.1679557738        4.3784433897        3.5055436759
  O         2.1466772672        3.3113678068        3.5235186671
  C         4.6584313472        3.6698057444        4.3308818919
  H         4.6526224300        5.1676632840        1.7190888743
  H         4.2922558787        3.3395524513        1.6809612219
  H         3.0544192321        4.6166842154        1.1720972826
  H         5.0253985488        2.8010517521        3.8315167055
  H         5.4710000600        4.4403811917        4.3208884221
  H         4.4028949879        3.4272041450        5.2941860370
  C         4.1651184196        0.5129259932        0.8133058502
  S         2.7769086858        0.6420000358        2.0064049535
  O         3.3135861248        1.4876908885        3.0954598139
  C         1.7355823306        1.7402997229        0.9641167906
  H         3.7498775683       -0.1169047562       -0.0404385171
  H         4.4302262058        1.4434807522        0.4148234130
  H         4.9293267790       -0.0363925235        1.3649571155
  H         2.2050303812        2.6209354826        0.6796952839
  H         1.3874089800        1.1461651204        0.0837791823
  H         0.9490582601        2.1266106009        1.5638099465
  C         8.3367165412        4.2226318514        3.4269763270
  S         9.0835157332        4.3507086350        1.7400099231
  O         8.9759331175        3.0057842320        1.1289713197
  C         7.7098366036        5.3508435332        1.0347119782
  H         8.3142515414        5.1369032633        3.8813790930
  H         7.3057597176        3.8965361130        3.3579135725
  H         8.9576668684        3.5759990442        4.0010228379
  H         6.7772867172        4.7943081629        1.2926844314
  H         7.7675376239        6.3583806939        1.4398639928
  H         7.8492171517        5.4135157533       -0.0263567148
  C         6.5850079982        8.3606405312        5.5211086230
  S         7.5471923758        7.1343951086        4.5361389464
  O         6.5483993214        6.4195088838        3.6926557678
  C         8.3127544503        8.3782006699        3.4026190780
  H         7.2743096435        8.9569748290        6.1879889232
  H         6.0273278797        8.9540850869        4.8856873763
  H         5.9188387397        7.8047923130        6.1314757501
  H         7.6426285648        8.9052364138        2.7561624215
  H         9.0446599630        8.9662925782        4.0082611015
  H         8.7767606786        7.8143185820        2.6391553984
     100
 i =        5, time =        2.500, E =      -409.5159315751
  C         2.4000875305        6.3761179625        5.3182698823
  S         3.7816801626        6.7943916512        4.1881913654
  O         3.2953782263        6.4803232935        2.8122723036
  C         3.6134324509        8.5796528699        4.3572049985
  H         2.7287364423        6.6208677703        6.3267270894
  H         1.4882118383        6.9255460339        5.0549096947
  H         2.1619936517        5.3290351406        5.2819907743
  H         2.5607248333        8.8103532268        4.1500706158
  H         3.9095840729        8.8299017074        5.2410872852
  H         4.2315232424        9.1472957501        3.6345024372
  C         0.9238193981        8.3495988712        1.8425213844
  S         1.1512701012        6.6125453486        2.4370755119
  O        -0.0682526464        6.3074170219        3.2062909521
  C         0.8688509007        5.8847839713        0.7766481955
  H         1.7512794433        8.6079851373        1.1741721893
  H         0.0965829710        8.2700093999        1.2422188123
  H         0.9048776768        8.9483406339        2.7508374015
  H         0.0102409824        6.2519194849        0.3505592864
  H         1.7733501431        6.2029191008        0.1791857236
  H         0.9189139637        4.8815333812        0.7851631873
  C         3.6112718806        1.0167626212        5.9047095249
  S         1.9575642465        1.6651636461        5.3293177442
  O         1.5467613062        0.7888778247        4.2148224704
  C         1.0265030776        1.0540599422        6.8125505263
  H         3.8708843685        1.6335990757        6.7175545315
  H         3.4857574528        0.0102586824        6.3135111326
  H         4.3097813596        1.0865731021        5.0807994652
  H         1.2830049964       -0.0003280687        6.9719929784
  H         1.3150795765        1.6485383044        7.6788031948
  H        -0.0394129579        1.1950842910        6.6203957414
  C         4.2820303893        4.4629208244        7.7019993130
  S         2.8995525017        3.2374047107        7.7839232790
  O         3.1679211103        2.4792894720        9.0144495275
  C         1.6299237181        4.4746332599        8.1840320294
  H         4.2114817741        5.0872460729        6.7788970256
  H         4.2426953623        5.0189961163        8.6231809772
  H         5.1808115415        3.8972201597        7.6178556531
  H         2.0132653861        5.0526811116        8.9684998085
  H         1.4749990208        5.0980035197        7.3053871890
  H         0.6784469189        3.9352814872        8.4592351110
  C         7.9820855854        0.6747432207        1.0622205571
  S         7.5292416208        1.8939055764        2.3498002440
  O         6.3072165048        2.5595928300        1.8502472326
  C         6.9351247805        0.6619720182        3.5782771245
  H         8.8017397121        0.2682988414        1.3993733074
  H         7.1536618131       -0.0013724076        0.8951726986
  H         8.2361434648        1.1986603722        0.0971950378
  H         6.2047458018        0.0198622558        3.1039755407
  H         7.6933575276        0.2942999360        4.1537709122
  H         6.4831533429        1.2227588213        4.3720726364
  C         7.8132882769        7.6220054666        8.4824899185
  S         7.7924703601        6.8813112898        6.8064517131
  O         9.0405804247        7.3784091464        6.1606276725
  C         8.1354546921        5.1765112712        7.3641173344
  H         6.8456640123        7.2571130520        8.9591474837
  H         8.6908160659        7.3097683058        8.9566156418
  H         7.8330188819        8.6812174901        8.3437864142
  H         9.0318201963        5.1615589894        8.0238671064
  H         7.2676813343        4.7891806451        7.9026266363
  H         8.3605437813        4.5456521858        6.4773817713
  C         3.8893798350        4.3577909294        1.8262122863
  S         3.1679557120        4.3784433897        3.5055436331
  O         2.1466772983        3.3113677487        3.5235186969
  C         4.6584313351        3.6698057353        4.3308818966
  H         4.6526224542        5.1676631944        1.7190886589
  H         4.2922557507        3.3395523277        1.6809612877
  H         3.0544191101        4.6166841924        1.1720973709
  H         5.0253987128        2.8010518525        3.8315165995
  H         5.4710001531        4.4403810446        4.3208884805
  H         4.4028950381        3.4272041361        5.2941860449
  C         4.1651184336        0.5129259757        0.8133058492
  S         2.7769086822        0.6420000458        2.0064049639
  O         3.3135860998        1.4876909636        3.0954598362
  C         1.7355823212        1.7402997170        0.9641167841
  H         3.7498776023       -0.1169047081       -0.0404385933
  H         4.4302262415        1.4434807076        0.4148233363
  H         4.9293267444       -0.0363925815        1.3649570376
  H         2.2050302354        2.6209354341        0.6796952178
  H         1.3874089387        1.1461653317        0.0837791359
  H         0.9490584530        2.1266103168        1.5638099316
  C         8.3367165588        4.2226318071        3.4269763152
  S         9.0835156896        4.3507085756        1.7400099597
  O         8.9759331672        3.0057842792        1.1289713061
  C         7.7098365954        5.3508435088        1.0347120011
  H         8.3142515213        5.1369033709        3.8813789329
  H         7.3057596960        3.8965362657        3.3579137221
  H         8.9576669778        3.5759992125        4.0010229486
  H         6.7772867177        4.7943082533        1.2926843642
  H         7.7675376071        6.3583805675        1.4398638029
  H         7.8492172801        5.4135156551       -0.0263566414
  C         6.5850080105        8.3606405348        5.5211085882
  S         7.5471923743        7.1343951261        4.5361389354
  O         6.5483992461        6.4195088656        3.6926557603
  C         8.3127547696        8.3782003789        3.4026190136
  H         7.2743096556        8.9569749139        6.1879889430
  H         6.0273276917        8.9540850971        4.8856873368
  H         5.9188386840        7.8047922326        6.1314757221
  H         7.6426274473        8.9052366047        2.7561635144
  H         9.0446598787        8.9662927069        4.0082609654
  H         8.7767610736        7.8143187265        2.6391552058
     100
 i =        3, time =        1.500, E =      -409.2840311393
  C         2.3873524377        6.3830717434        5.3152206644
  S         3.7778196718        6.7937708360        4.1888276528
  O         3.2968063300        6.4732173271        2.8179825163
  C         3.6031704660        8.6000459236        4.3601440171
  H         2.7134832982        6.6343752771        6.3201634493
  H         1.5023130886        6.9404954993        5.0360071426
  H         2.1735721898        5.3250308600        5.2665511846
  H         2.5397292558        8.8414758423        4.1608395215
  H         3.8912656008        8.8733931773        5.2998027965
  H         4.2426436137        9.1305679316        3.6289517021
  C         0.9220803949        8.3513270751        1.8433030247
  S         1.1482080353        6.6126810786        2.4339337715
  O        -0.0706006635        6.3062145247        3.2077723830
  C         0.8677205147        5.8702423257        0.7771046198
  H         1.7759231572        8.6191562264        1.2141146315
  H         0.0664440983        8.3546401811        1.2634364348
  H         0.8961367184        8.9696307569        2.7439225159
  H        -0.0249433276        6.2657094457        0.3529144209
  H         1.7555576736        6.1412003245        0.1602676399
  H         0.8426008275        4.8466471852        0.8460033753
  C         3.6049740655        1.0114717495        5.8927283071
  S         1.9609129638        1.6625399629        5.3284035864
  O         1.5477307119        0.7882169611        4.2139778128
  C         1.0371014330        1.0555524221        6.8110914700
  H         3.8942526630        1.6056203681        6.7215592095
  H         3.4954726632       -0.0114244694        6.2384454400
  H         4.3060240059        1.0790711336        5.0711070023
  H         1.2772900023        0.0033732954        6.9655318915
  H         1.3387674040        1.6484574189        7.6642791459
  H        -0.0378925167        1.1942560506        6.6269553963
  C         4.2820926120        4.4564332366        7.6987448820
  S         2.8997261373        3.2350141081        7.7837741987
  O         3.1477406038        2.4723952317        9.0196342490
  C         1.6269904438        4.4801896145        8.1912004564
  H         4.1826052177        5.0846012268        6.7967811345
  H         4.2552268237        5.0364880781        8.6051407981
  H         5.1839445083        3.9058065406        7.6151850970
  H         1.9881235167        5.0871890901        9.0139632866
  H         1.4689159507        5.0974919549        7.3196709987
  H         0.6771257025        3.9501264874        8.4650630867
  C         7.9877461839        0.6695108316        1.0605350408
  S         7.5320301935        1.8968366431        2.3528991833
  O         6.3110878683        2.5636935394        1.8507093294
  C         6.9456475041        0.6507293396        3.5730448086
  H         8.8248866116        0.1776370490        1.4089730058
  H         7.1521251983       -0.0082740185        0.9081437715
  H         8.2426303378        1.1964952717        0.1210189084
  H         6.2371344672        0.0080034314        3.0918061281
  H         7.7628609154        0.1849581136        4.0288459467
  H         6.4900726078        1.1875727330        4.3812932990
  C         7.8125192686        7.6171779933        8.4820448289
  S         7.7916500318        6.8849458819        6.8012258578
  O         9.0351273620        7.3702522882        6.1529234228
  C         8.1396300676        5.1751979494        7.3642068469
  H         6.8804124601        7.2538595160        8.9822775353
  H         8.6988615225        7.2896164611        8.9684594918
  H         7.8148560119        8.6930553515        8.3652737068
  H         9.0269877926        5.1707350722        8.0380489601
  H         7.2709614507        4.7966173747        7.9026245461
  H         8.3599034393        4.5523849859        6.4758686102
  C         3.8854190857        4.3595635076        1.8200923103
  S         3.1632061502        4.3831003577        3.5061862929
  O         2.1467162256        3.3143164532        3.5250889612
  C         4.6542141488        3.6718852920        4.3274241468
  H         4.6567730225        5.1453228913        1.7366774574
  H         4.2835553592        3.3534715652        1.6569719202
  H         3.0592785604        4.6163289596        1.1454887834
  H         5.0003875753        2.7935926028        3.8230719234
  H         5.4511218243        4.4367928379        4.3009008743
  H         4.4095058417        3.4301330384        5.2966324221
  C         4.1601264521        0.5144679201        0.8062298511
  S         2.7775465779        0.6407646825        2.0084270232
  O         3.3021559706        1.4908737014        3.0988073837
  C         1.7442304524        1.7478830917        0.9564516222
  H         3.7649493209       -0.1079138850       -0.0433147000
  H         4.4216825562        1.4580227703        0.4481617464
  H         4.9608852260       -0.0247287062        1.3286057411
  H         2.2908905972        2.5869702959        0.6256336888
  H         1.3861788652        1.1562731117        0.1022300380
  H         0.9362593897        2.1336149209        1.5465130234
  C         8.3400756110        4.2260081837        3.4204694041
  S         9.0913034448        4.3553057186        1.7351307571
  O         8.9819128017        3.0081847306        1.1327380187
  C         7.7088846138        5.3471986130        1.0283763711
  H         8.3470240708        5.1711297864        3.8657844899
  H         7.3179988971        3.8936308675        3.3398715765
  H         8.9472879880        3.5584300038        3.9840662773
  H         6.7869796884        4.8093815916        1.2715621085
  H         7.7540246184        6.3498512798        1.4476441598
  H         7.8499028197        5.4141199675       -0.0527738669
  C         6.5899715540        8.3568978441        5.5229251724
  S         7.5492816219        7.1315036703        4.5363751100
  O         6.5475208308        6.4187988460        3.7003009861
  C         8.3069678105        8.3849593999        3.4123623667
  H         7.2875321940        8.9406650171        6.1617888901
  H         6.0444726645        8.9822835577        4.8683920787
  H         5.9344819422        7.8138253712        6.1469804248
  H         7.5751889971        8.9840982361        2.9049656011
  H         9.0333405367        8.9635844385        4.0079450033
  H         8.7944888528        7.8429357545        2.6296666804
     100
 i =       10, time =        5.000, E =      -409.8596820689
  C         2.4230485754        6.3729906188        5.3325439359
  S         3.7982401212        6.7955292726        4.1899934172
  O         3.2949324301        6.4935682347        2.7956354757
  C         3.6416883002        8.5095280341        4.3332780087
  H         2.7807823853        6.6058632397        6.3491705249
  H         1.4844561429        6.8846829633        5.1106939788
  H         2.1342591671        5.3391712445        5.3226227459
  H         2.6206686865        8.7529609997        4.1378412205
  H         4.0243902006        8.6620672082        5.2219839188
  H         4.2194379412        9.1322499267        3.6451989585
  C         0.9398410035        8.3428273525        1.8497173623
  S         1.1614524401        6.6082079291        2.4445603588
  O        -0.0577641405        6.3095887202        3.2064608883
  C         0.8843572535        5.9408444525        0.7760942625
  H         1.6471565429        8.5196979456        1.0554034240
  H         0.1289010079        8.0457289767        1.1543750625
  H         0.9341086540        8.9379565301        2.7184732778
  H         0.0726498501        6.2792917422        0.2966504718
  H         1.7715597020        6.4024419719        0.2731904006
  H         1.1541686925        4.9437873310        0.5954129973
  C         3.6177697396        1.0406966758        5.9456685087
  S         1.9541180023        1.6672126498        5.3344123152
  O         1.5364430358        0.7853916225        4.2161540629
  C         1.0085827769        1.0600487415        6.8089611914
  H         3.8217570682        1.7200975258        6.7315594228
  H         3.4769105590        0.0988331611        6.5319117562
  H         4.3242474708        1.1503232340        5.1587765187
  H         1.2640371790        0.0059576137        7.0071606802
  H         1.3148752699        1.6346607761        7.6857751067
  H        -0.0666704684        1.1925188799        6.5793406351
  C         4.2824778988        4.4836302942        7.7017618173
  S         2.9045960296        3.2490288297        7.7856637167
  O         3.2288841238        2.4957166244        8.9942060349
  C         1.6340912248        4.4632942028        8.1609261797
  H         4.2918496743        5.0879550568        6.7803970081
  H         4.2483217099        4.9950357013        8.6620730119
  H         5.1851423233        3.8806688778        7.6134140550
  H         2.1426373906        4.9765970818        8.8410650294
  H         1.5107738062        5.0947181232        7.2441082590
  H         0.7419288383        3.9114011139        8.4408848122
  C         7.9535727645        0.7039257202        1.0523422068
  S         7.5260185197        1.8822871533        2.3415956844
  O         6.2890334694        2.5599386710        1.8427715587
  C         6.8797507266        0.6997147575        3.5875298797
  H         8.8293853192        0.4708461362        1.4255065459
  H         7.1532318891        0.0027022566        0.8853626575
  H         8.2038687782        1.2022412096        0.0661705000
  H         6.1314204103        0.0318111095        3.1446667247
  H         7.5219211394        0.5387438464        4.5035264998
  H         6.4151594460        1.3902462505        4.3494183084
  C         7.8064617373        7.6241288519        8.4702060926
  S         7.7885631545        6.8707766021        6.8247148864
  O         9.0618108570        7.4110672952        6.1876492158
  C         8.1227143956        5.1837563518        7.3589680927
  H         6.8154765889        7.2989450276        8.9106522442
  H         8.6990417783        7.3893460132        8.9617696022
  H         7.8898238957        8.6958241279        8.2855803782
  H         8.9818640722        5.1720563771        7.9840230455
  H         7.2443929185        4.7808066494        7.8883241477
  H         8.3496715108        4.5536700897        6.4729588090
  C         3.9002095966        4.3548105681        1.8363125393
  S         3.1783337807        4.3680021673        3.5048670691
  O         2.1411846197        3.3155872837        3.5139254384
  C         4.6721202623        3.6638547660        4.3329230258
  H         4.6445869558        5.2000218715        1.6776339906
  H         4.3282116167        3.3202980518        1.7135502391
  H         3.0469968125        4.6369693035        1.2509892889
  H         5.0952199164        2.7912231628        3.8163999130
  H         5.4836220434        4.4572073672        4.3268634873
  H         4.3462236597        3.4264727255        5.3760585624
  C         4.1755400475        0.4956704686        0.8312425003
  S         2.7743428584        0.6431013474        2.0017581901
  O         3.3457720081        1.4822708837        3.0820891301
  C         1.7144363440        1.7110138169        0.9888482132
  H         3.7514881039       -0.1082757900       -0.0125410847
  H         4.5115411456        1.4169181176        0.3527961256
  H         4.8951838385       -0.0759670776        1.4155552696
  H         1.9868471813        2.7226476996        0.8866198577
  H         1.3902415526        1.1926523916        0.0668014166
  H         0.9736651187        2.0492100925        1.6370902219
  C         8.3247267273        4.2057937437        3.4396914206
  S         9.0617051660        4.3367331269        1.7625006039
  O         8.9588899167        2.9939943991        1.1148769857
  C         7.7015680422        5.3574901898        1.0514121347
  H         8.2269474296        5.0832011123        3.9348089950
  H         7.2702481973        3.8844954812        3.4258125768
  H         8.9606352088        3.5354286263        4.0337216493
  H         6.7994513064        4.7845827007        1.3134234089
  H         7.7757433783        6.3449590858        1.4520191236
  H         7.8467874746        5.4071524322        0.0649433005
  C         6.5785480392        8.3624980455        5.5269172765
  S         7.5381159468        7.1469184639        4.5288872676
  O         6.5406214880        6.4317206201        3.6711695188
  C         8.3289297953        8.3518638938        3.3728221710
  H         7.2188890264        8.9860189914        6.2255623499
  H         5.9446719849        8.9593177686        4.8825567119
  H         5.8476866832        7.8026629780        6.0891352071
  H         7.8193875665        8.7147128354        2.4161637153
  H         9.0559645531        8.9373758035        4.0062785436
  H         8.6966153828        7.7356837347        2.6692850722
     100
 i =       12, time =        6.000, E =      -409.9352091151
  C         2.4332808364        6.3790671915        5.3360888497
  S         3.8024799132        6.7979932736        4.1929042699
  O         3.2964081497        6.4999208402        2.7895578849
  C         3.6561129250        8.4801670030        4.3186103082
  H         2.7941060238        6.6115083800        6.3506310852
  H         1.4842933478        6.8724013273        5.1241209689
  H         2.1275875306        5.3404680996        5.3222750046
  H         2.6404873472        8.7374813331        4.1344626224
  H         4.1046463298        8.5776297055        5.2682177676
  H         4.2182192272        9.1112791740        3.6706377812
  C         0.9454151607        8.3373696445        1.8470788109
  S         1.1680797477        6.6047291908        2.4453567437
  O        -0.0494600513        6.3105563578        3.2073914425
  C         0.8981638656        5.9618054177        0.7742688908
  H         1.6034460280        8.4917471215        1.0024710526
  H         0.1292528593        7.9785365277        1.1392315919
  H         0.9534140072        8.9480451006        2.7018411148
  H         0.0780748595        6.2813985706        0.2492890640
  H         1.7695380951        6.4851643437        0.3154852267
  H         1.2395159207        4.9693622441        0.5110186215
  C         3.6148643642        1.0541858799        5.9660089998
  S         1.9539821446        1.6686834207        5.3390744529
  O         1.5291458637        0.7854586094        4.2149801118
  C         1.0004845495        1.0610052191        6.8102238604
  H         3.8113984669        1.7660301679        6.7397882664
  H         3.4708683133        0.1474472347        6.6025437520
  H         4.3385282777        1.1913471302        5.1894802123
  H         1.2553605976        0.0147345644        7.0130672876
  H         1.3247019329        1.6403379846        7.6847333614
  H        -0.0846544104        1.1914424933        6.5620167844
  C         4.2840319463        4.4922369015        7.6974610807
  S         2.9063865858        3.2542902210        7.7847921241
  O         3.2532513426        2.4982662241        8.9832630351
  C         1.6406094543        4.4561545668        8.1482722264
  H         4.3093925745        5.0932019418        6.7973543741
  H         4.2484285666        5.0050245969        8.6818710737
  H         5.1988302823        3.8663466455        7.6110308385
  H         2.2116967571        4.9757958352        8.8131310439
  H         1.5390907071        5.0941617747        7.2328168391
  H         0.7631707274        3.8917238212        8.4303284519
  C         7.9376792555        0.7201889810        1.0435310551
  S         7.5265357584        1.8773916241        2.3403527532
  O         6.2786327894        2.5639867862        1.8399019856
  C         6.8566366261        0.7197287045        3.5885382523
  H         8.8827409964        0.5248682760        1.4434256649
  H         7.1427948513       -0.0063062624        0.8768728206
  H         8.1836936763        1.1988880696        0.0714912008
  H         6.1000898792        0.0294742248        3.1719695246
  H         7.4560542622        0.6179445465        4.6061225360
  H         6.3582936398        1.4731510273        4.3170296189
  C         7.8011735289        7.6242063544        8.4618425822
  S         7.7909038905        6.8639315185        6.8324712071
  O         9.0713646232        7.4269781432        6.1962338595
  C         8.1162509075        5.1892039146        7.3534704926
  H         6.8277505461        7.3375966179        8.8904413973
  H         8.7210384632        7.4193131489        8.9743791485
  H         7.9056086577        8.7045381841        8.2586686852
  H         8.9552457232        5.1822436864        7.9682114612
  H         7.2437495559        4.7894231497        7.8608316485
  H         8.3303599402        4.5756616616        6.4569108802
  C         3.9035115542        4.3501761389        1.8434456429
  S         3.1818607007        4.3639667840        3.5051023233
  O         2.1363658592        3.3213609832        3.5094162019
  C         4.6793607905        3.6636674596        4.3351641908
  H         4.6274826178        5.1972961009        1.6671976117
  H         4.3279572801        3.3336556019        1.7220001417
  H         3.0497199623        4.6296494663        1.2826301124
  H         5.1216047171        2.8035619704        3.8006119685
  H         5.4577084214        4.4615311828        4.3343661060
  H         4.3193212444        3.4280247664        5.4066274822
  C         4.1781542279        0.4845856951        0.8378381096
  S         2.7746344088        0.6436909512        1.9990893696
  O         3.3592910246        1.4832691772        3.0770142643
  C         1.7086620641        1.6986065846        0.9992365100
  H         3.7463597824       -0.1079965830       -0.0013184001
  H         4.5455994498        1.4079236124        0.3528756723
  H         4.8891306959       -0.0893963731        1.4120243848
  H         1.9060300535        2.7477533497        0.9842441259
  H         1.3769848778        1.2267432908        0.0589257281
  H         0.9868128177        1.9771469010        1.6899004017
  C         8.3147136894        4.1928928639        3.4462006569
  S         9.0519346177        4.3307816708        1.7714646595
  O         8.9483808605        2.9929322788        1.1083791345
  C         7.6934732066        5.3542169707        1.0633323331
  H         8.1960553181        5.0884597613        3.9651204523
  H         7.2671441946        3.8735956309        3.4479515765
  H         8.9699100794        3.5185341456        4.0367699359
  H         6.8016988765        4.7787806304        1.3145090179
  H         7.7580702417        6.3370864316        1.4680029625
  H         7.8525681962        5.4011605127        0.0849415252
  C         6.5684432404        8.3621942835        5.5305741385
  S         7.5347208838        7.1529910412        4.5256619764
  O         6.5337044991        6.4362028652        3.6610309134
  C         8.3342776919        8.3421444430        3.3632792896
  H         7.1869994941        9.0036477696        6.2236287065
  H         5.9159735921        8.9672093655        4.8732608105
  H         5.8228513935        7.8056942791        6.0782801963
  H         7.8873714911        8.6438743919        2.3125957880
  H         9.0459544943        8.9047832829        3.9957007902
  H         8.6794198020        7.6881707023        2.7043170082
     100
 i =       15, time =        7.500, E =      -410.0009874722
  C         2.4451007685        6.3937586668        5.3401471149
  S         3.8058022637        6.8021900259        4.1951196599
  O         3.3066134565        6.5180023631        2.7809604796
  C         3.6761962289        8.4329907447        4.3022503835
  H         2.8186635397        6.6171817152        6.3374123644
  H         1.4947165962        6.8705020637        5.1556834669
  H         2.1418501843        5.3302256021        5.3205750212
  H         2.6497425154        8.7092430231        4.1546066083
  H         4.2026326481        8.4424132852        5.3243742256
  H         4.2381129687        9.0583555434        3.7009400878
  C         0.9601539958        8.3233918481        1.8362911912
  S         1.1766772525        6.6024097243        2.4473579496
  O        -0.0354248188        6.3100683353        3.2088479852
  C         0.9266054142        5.9960505910        0.7678176871
  H         1.5484715705        8.4335329899        0.9329401429
  H         0.1430396956        7.8976028863        1.1575303782
  H         0.9795255405        8.9763672559        2.6726836866
  H         0.0938574727        6.2824719523        0.1872234608
  H         1.7605354118        6.6374137069        0.3585118139
  H         1.3413234591        5.0303148206        0.4194303174
  C         3.6081086473        1.0759054235        5.9981142975
  S         1.9542381740        1.6682570212        5.3431111699
  O         1.5169820672        0.7904683631        4.2105564649
  C         0.9842172316        1.0578998937        6.8082237968
  H         3.7930962887        1.8370629636        6.7517294932
  H         3.4854843381        0.2122503087        6.6925158634
  H         4.3810691671        1.2452079676        5.2429794333
  H         1.2358310571        0.0302431578        7.0105538723
  H         1.3242082438        1.6532210789        7.6688977150
  H        -0.1079513383        1.1891463889        6.5491860975
  C         4.2787657774        4.5016899580        7.6916899119
  S         2.9061310736        3.2652242093        7.7818134934
  O         3.2865901750        2.5069723010        8.9696303972
  C         1.6521813067        4.4419049721        8.1249447614
  H         4.3221389667        5.1325627267        6.8207258064
  H         4.2630839739        5.0312833888        8.6856095915
  H         5.2075713122        3.8317779620        7.6101685723
  H         2.3375637877        4.9884182489        8.7756801862
  H         1.5850510842        5.0815162347        7.2242832150
  H         0.8101549886        3.8642413227        8.4022269548
  C         7.9131766914        0.7471127878        1.0272166472
  S         7.5262371060        1.8674638371        2.3402823438
  O         6.2675341634        2.5704267251        1.8356968485
  C         6.8268770807        0.7494914862        3.5876766733
  H         8.9538289580        0.5981565435        1.4699860257
  H         7.1405946813       -0.0034777160        0.8729058384
  H         8.1520639541        1.2078436366        0.0989756464
  H         6.0707448726        0.0350037163        3.2223986545
  H         7.3782486439        0.7260791451        4.7033123399
  H         6.2501027910        1.5783352065        4.2501950157
  C         7.7989863442        7.6242626119        8.4474487031
  S         7.7979416620        6.8541420878        6.8446727626
  O         9.0847331133        7.4445058570        6.2130515985
  C         8.1046930276        5.1947098609        7.3351116224
  H         6.8295801211        7.3701552372        8.8567518049
  H         8.7395011889        7.4615205694        8.9938911297
  H         7.9124936690        8.6966189426        8.2135736921
  H         8.9577199196        5.2014922325        7.9455417519
  H         7.2445418943        4.7972068272        7.8169785587
  H         8.2808304783        4.6050739627        6.4331289748
  C         3.9067220261        4.3509638382        1.8546679558
  S         3.1902358670        4.3588813604        3.5061411959
  O         2.1241094859        3.3223562252        3.5042111032
  C         4.6913528117        3.6643142306        4.3413762384
  H         4.5948852568        5.1744126889        1.6817358719
  H         4.3181986181        3.3602220525        1.7432601376
  H         3.0414269216        4.6200410970        1.2989220692
  H         5.1420875884        2.8119768715        3.7967122079
  H         5.4253557567        4.4717569397        4.3468080392
  H         4.2988087059        3.4308065497        5.4091543911
  C         4.1797775496        0.4638941284        0.8486705950
  S         2.7798395626        0.6471764436        1.9944625465
  O         3.3801619062        1.4849490949        3.0686872850
  C         1.6975097716        1.6733998590        1.0179219788
  H         3.7402816491       -0.1224485395        0.0163560341
  H         4.5899505289        1.3872046753        0.3809774714
  H         4.8971351445       -0.1136368596        1.4025189894
  H         1.8110860549        2.7912552114        1.1397483819
  H         1.3690250270        1.2813846785        0.0973703208
  H         0.9576029924        1.8508242814        1.7753992607
  C         8.3007607369        4.1756235279        3.4564542727
  S         9.0384368299        4.3195211874        1.7845893043
  O         8.9351231183        2.9988169597        1.0947099105
  C         7.6813782268        5.3507016008        1.0833649456
  H         8.1447322724        5.0901759967        4.0125833043
  H         7.2610717436        3.8497659649        3.4913244612
  H         8.9952281229        3.5106023119        4.0234614299
  H         6.7988910858        4.7787365493        1.3040568332
  H         7.7172798291        6.3342071426        1.5080722871
  H         7.8582371836        5.3959031651        0.0858770805
  C         6.5494820240        8.3683680184        5.5356902589
  S         7.5269413589        7.1593070824        4.5196138228
  O         6.5268641584        6.4409979679        3.6443627461
  C         8.3420724384        8.3286868525        3.3529858340
  H         7.1267994179        9.0231149844        6.2101723700
  H         5.8780192036        8.9763796567        4.8806214204
  H         5.7721992728        7.8010297430        6.0642982135
  H         7.9675069449        8.5504597332        2.2188964898
  H         9.0114298547        8.8739792246        3.9728876836
  H         8.6775147336        7.5896205834        2.7406897918
     100
 i =       12, time =        6.000, E =      -409.9352092531
  C         2.4332808968        6.3790670629        5.3360888112
  S         3.8024799979        6.7979936017        4.1929044361
  O         3.2964081014        6.4999201715        2.7895576503
  C         3.6561128750        8.4801669569        4.3186103571
  H         2.7941068738        6.6115084624        6.3506307401
  H         1.4842936684        6.8724018317        5.1241212343
  H         2.1275873810        5.3404681025        5.3222746868
  H         2.6404874174        8.7374818860        4.1344625917
  H         4.1046463048        8.5776289612        5.2682181286
  H         4.2182190274        9.1112797400        3.6706381925
  C         0.9454152732        8.3373695378        1.8470785214
  S         1.1680798602        6.6047293975        2.4453571282
  O        -0.0494600596        6.3105559436        3.2073919547
  C         0.8981641829        5.9618056259        0.7742684325
  H         1.6034458906        8.4917485595        1.0024710371
  H         0.1292535170        7.9785373383        1.1392298689
  H         0.9534147713        8.9480432735        2.7018419084
  H         0.0780743355        6.2813979496        0.2492896046
  H         1.7695380656        6.4851645074        0.3154847872
  H         1.2395131585        4.9693602003        0.5110152559
  C         3.6148643213        1.0541859141        5.9660089491
  S         1.9539821884        1.6686834307        5.3390743959
  O         1.5291457511        0.7854585779        4.2149800314
  C         1.0004845084        1.0610052564        6.8102239637
  H         3.8113994131        1.7660298362        6.7397879988
  H         3.4708682486        0.1474472414        6.6025435624
  H         4.3385277274        1.1913472179        5.1894797703
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