     188
 i =        0, time =        0.000, E =         2.7353405456
 Na         4.6616374662        5.8677641069        5.2230361089
  O        11.2043590201        6.8483745544        7.5448964830
  H        11.4525040450        6.8087158625        8.5252001272
  H        11.5214251117        7.6930995559        7.0865813455
  O         1.6235158680        8.4485462512        0.0041898364
  H         1.9942000274        7.6066363348        0.4260013424
  H         2.2606322222        9.2333263363        0.0526353635
  O        10.9165819980        6.8966331760        3.0561633191
  H        11.7270681206        7.4290789901        3.3455725452
  H        10.0404231056        7.3589040154        3.2630334872
  O         8.1370743967       12.2251194523        4.9441715054
  H         8.2698774597       11.2364695406        5.1146962793
  H         7.1871228505       12.5341893533        5.1060722656
  O         8.7080511144        6.1638092008        5.1167590152
  H         9.7073760274        6.2603839412        5.2439086821
  H         8.2395642146        7.0453891402        4.9509855703
  O         9.5450145003        2.0641470911        3.5134290643
  H         9.0126217510        1.8389725314        4.3440904744
  H        10.5051214337        2.3160746568        3.7105868133
  O         5.8748684597        5.4631900165        2.6987255045
  H         6.8268671418        5.3382795348        2.3789757886
  H         5.6307168194        6.4324604247        2.8569937965
  O         8.6456333194        0.4873032975        7.6010599828
  H         9.5651949733        0.3376604498        7.9962275206
  H         8.4022709506        1.4658551091        7.5152980475
  O         7.9332604868        3.3876292783        8.9331173616
  H         8.9049638319        3.4113008583        8.6513794242
  H         7.7378496978        3.9636747590        9.7419005388
  O         8.0488714593        9.9254456797        6.9724142356
  H         8.7659809661       10.6292883576        6.8519840071
  H         7.5106902699       10.0448343001        7.8210904782
  O         3.0568146365        9.4004118379        9.4906732405
  H         3.0586048039        9.7238411882       10.4495967258
  H         3.6832012191        9.9230436795        8.8918078071
  O         4.2876782727        1.1931156181        5.7702610200
  H         5.0322178268        1.8448704921        5.5580808217
  H         3.5791571655        1.5809546302        6.3799517131
  O         4.3414244598        2.3492439296        1.9384954476
  H         4.7380141573        3.2619304564        1.7544739388
  H         3.6214250706        2.0861226403        1.2778048492
  O         6.1432314566        8.3753681282        8.7872972218
  H         5.1505825678        8.1795575714        8.8085200739
  H         6.6963901591        7.6887890441        9.2840553229
  O         4.6468303152       10.0037544979        7.0575185445
  H         4.8551866870        9.5030240685        6.2031177841
  H         3.6986369670       10.3556223135        7.0930490216
  O         7.9175208796        7.4723747918       10.7072793022
  H         8.2921266107        8.1691167914       11.3384410345
  H         7.0819240548        7.0228445881       11.0591948354
  O         2.2324090118        9.7842764679        4.4971120243
  H         2.3971398283        8.7879524612        4.4311860667
  H         3.0287726761       10.3403484301        4.2129766921
  O         1.2391789514        7.0114485207        2.5961131050
  H         1.7174310905        6.4354066407        3.2769909531
  H         0.8369296392        6.4794038040        1.8350165866
  O         2.7556569046        4.1299076046        6.2273796865
  H         2.4596477844        5.0393076522        5.8964504583
  H         2.1802133160        3.7716841342        6.9788346896
  O        12.0406913592        3.6116980002       11.0506533933
  H        11.2816150997        4.1203944077       10.6157106417
  H        12.9061420717        3.6623262269       10.5285654246
  O         7.1114124399        4.5908169411       12.0932365761
  H         7.3145769247        3.6943767055       12.5166313047
  H         6.7697800415        4.5156721774       11.1436131935
  O         2.4988701107        0.2474739909       11.6339317123
  H         2.8661986243        0.7498897957       10.8359391545
  H         1.4928499153        0.1403096472       11.6097828052
  O         1.5207434927        2.3620663697        7.6651337983
  H         2.5165932229        2.2637176785        7.8159809057
  H         1.0612529339        2.9130702776        8.3788614213
  O        11.5585013514        1.9192078529        1.0184618420
  H        12.5701897752        1.8947587232        1.0241866287
  H        11.1816906349        2.8583687491        1.0300590355
  O        10.4352762311       10.2367492706        2.3766418958
  H        11.0800259561       10.2234998668        1.5967276407
  H         9.9698178247       11.1275443346        2.4948646764
  O         0.4503276985        4.6791069653        4.2980256955
  H        -0.1381572610        4.1730093031        3.6486455227
  H         0.0808456374        4.6986076483        5.2399634482
  O        10.2217574050        1.5967224750       11.2048951188
  H        10.7609150716        2.4112974965       11.4693200513
  H        10.0904042973        1.5121381566       10.2050272004
  O         9.9499206378        1.5016664933        6.6299207138
  H        10.8602458225        1.1323572292        6.8729489540
  H         9.8723754243        2.5002102909        6.7749759590
  O         3.0256516431        5.8368590713       10.9813411793
  H         2.5763737434        6.7431404816       10.9505617337
  H         4.0332224070        5.8930346941       11.0574296488
  O         5.3493928003        8.4410843987       11.5647965232
  H         6.3552372177        8.5480635450       11.5335479989
  H         4.8520036254        9.3195908710       11.4942671898
  O         9.6568448132        5.1471340330        2.2630499026
  H         9.0096981675        4.6868940956        2.8903651496
  H        10.5422348586        4.6644225306        2.1780906595
  O         1.5529385178        2.1701530249       11.5837612724
  H         1.9895407075        2.2205115733       10.6721766386
  H         2.2104247434        1.9917587286       12.3321136881
  O        12.2661895313        8.2211355739       10.0211594847
  H        13.2012599098        8.4711223497        9.7257039059
  H        11.8202340998        8.9356899243       10.5821227931
  O         2.4396618108        7.7738007780        7.0032044232
  H         3.0814380537        8.2974168908        6.4217464106
  H         1.4727158839        7.8753747258        6.7224156990
  O         3.6685067945        3.2897934694        0.0032615321
  H         4.2975585243        2.9824205617       -0.7274640093
  H         3.2755744145        4.2066071554       -0.1676209127
  O         1.1676170192        0.6992094780        5.0986876766
  H         0.7022685007       -0.0540737363        5.5887480356
  H         1.7964856867        1.2302349285        5.6874832013
  O         3.2890733859        5.7064278002        8.6749112805
  H         3.2923375643        6.6814357407        8.9460069484
  H         3.6722388786        5.5473242633        7.7518650900
  O         4.9639259743        9.8343356124        2.7906155768
  H         5.7978011700        9.6464268216        3.3323594687
  H         5.0901150888       10.5677690971        2.1048345396
  O        11.8324229975        5.0739663575        6.8069519021
  H        11.8766363595        4.5303898335        7.6594269699
  H        10.8894876638        5.3347758857        6.5481173095
  O        10.6091020689       10.1542449405        5.6819309404
  H        10.6117709715        9.2358589197        6.1070238639
  H        11.5372495714       10.5038853802        5.4808394770
  O         3.1723090013        6.3014458686        1.4592183308
  H         3.6504513375        6.4343908182        0.5772605388
  H         2.8930983832        5.3423530648        1.6214725276
  O         5.9003457147       12.3699896163        8.2219488547
  H         6.7215034905       12.8003059756        7.8161511980
  H         5.1855882634       13.0382856673        8.4801080574
  O         5.4859550933        0.4050269074        1.1536798486
  H         6.0133893743       -0.2963182776        0.6496242855
  H         5.9161761152        0.6758691181        2.0287217729
  O         9.4368765481       10.4410049896        9.8937188680
  H        10.4228695903       10.4612218988       10.1207717191
  H         9.0633101487       11.3507709947        9.6551440135
  O        10.4160888321        6.6483229448       10.1147235919
  H        10.5976153248        5.6679112524       10.2878854979
  H        10.9155311762        7.2640647673       10.7436618664
  O         0.0558730719        0.6136764561        8.9410219446
  H         0.1741790761        1.1049116391        8.0641891872
  H        -0.9113693746        0.5375916472        9.2287668865
  O         7.6638430475        1.2224520984       11.2168835918
  H         8.1985959825        2.0811517785       11.1882801326
  H         6.7882162385        1.3137636417       11.7159666445
  O         8.3795061461       12.1444812964        2.4759090960
  H         8.2288352384       13.0094145427        2.9792308192
  H         7.8138590522       12.0648496416        1.6405372238
  O         0.1473435258       12.0636777107        2.5947548548
  H        -0.7068876020       11.7538604609        2.1492815649
  H         0.0929421570       12.0650169819        3.6052907015
  O        10.4189666155        7.3176697317        0.8845449948
  H        11.4026067102        7.2931444206        1.1211769313
  H        10.0099545351        8.2391464458        0.9724869272
  O         8.6992721678        3.6476507778        5.0234173839
  H         9.6367183505        3.9757450924        5.2175636570
  H         8.0384211282        4.3976341735        4.8654781246
  O         0.5594196744        3.9488203850        0.8618481002
  H         1.5645541863        4.0663365390        0.8556378998
  H         0.0558009594        4.8222205308        0.9495086684
  O         6.7351762450        2.2601429974        2.9079330833
  H         7.7047195012        2.3183839670        3.1920771733
  H         6.2609526906        3.1540640603        2.9206277157
  O         4.1093361169        3.4353640163        7.8082220611
  H         3.8925860400        4.0026010762        8.6177932575
  H         4.4971744209        2.5314427797        8.0462385479
  O         1.2373785103        8.9550144997        2.9755697609
  H         1.9853062073        8.7691661236        2.3196669167
  H         1.0925997181        9.9418283712        3.1469800419
  O         0.0484656131       10.3116643624        7.5246242427
  H         0.8006868455        9.6467040246        7.6516477321
  H         0.1815056531       11.1693069728        8.0450985462
  O        10.3906804480        0.8205566496        4.7238360638
  H        11.3135186917        0.4614754875        4.5150914954
  H         9.8842301790        0.2552471289        5.3932218054
  O         2.1582838908        0.5736753353        2.7790891783
  H         1.8581161680        1.5083853382        3.0247730170
  H         2.8169068583        0.1794905074        3.4386178799
  O         9.0255143077       10.9040476994       11.8795887542
  H         9.3372348996       10.8808161372       12.8421034643
  H         8.0212427744       10.8248802366       11.7830734689
  O        10.6136495162        9.0256312308        9.1068927370
  H        11.4799363136        9.3627760194        8.7068620180
  H         9.7951517885        9.3093850494        8.5837395661
  O         9.4507616703        4.4895351326       11.8391698940
  H         9.7549592304        4.3650652939       12.7963089140
  H         9.0166397958        5.3882407517       11.6718067910
  O         6.9842226201        7.4271619336        6.8520348466
  H         7.9810076056        7.2558754785        6.8870297461
  H         6.7409516563        8.3994098360        6.9923817539
 Cl         5.7555687217        5.3487649134        7.0865092361
