       3
 i =       0, E =      -17.1915460607
  O         0.0000000000        0.0000000000        0.1183960000
  H         0.0000000000        0.7568140000       -0.4735840000
  H         0.0000000000       -0.7568140000       -0.4735840000
       3
 i =       1, E =      -17.1911510346
  O        -0.0016518075       -0.0014800433        0.1194730296
  H         0.0045979570        0.7538609843       -0.4775822181
  H         0.0010693896       -0.7517029643       -0.4644603285
       3
 i =       2, E =      -17.1908487969
  O        -0.0033027844       -0.0029192970        0.1208153903
  H         0.0092043552        0.7526163881       -0.4829888775
  H         0.0021339432       -0.7490124365       -0.4572822947
       3
 i =       3, E =      -17.1907443002
  O        -0.0049535335       -0.0042818043        0.1224145259
  H         0.0138243095        0.7526980560       -0.4894971868
  H         0.0031907541       -0.7489883100       -0.4522173897
       3
 i =       4, E =      -17.1908415217
  O        -0.0066052836       -0.0055430067        0.1242363117
  H         0.0184577246        0.7535505047       -0.4966793789
  H         0.0042413163       -0.7515067189       -0.4491683621
       3
 i =       5, E =      -17.1910618907
  O        -0.0082592637       -0.0066932816        0.1262266911
  H         0.0230988423        0.7545360106       -0.5040501792
  H         0.0052930107       -0.7561077846       -0.4477962091
       3
 i =       6, E =      -17.1913024431
  O        -0.0099164706       -0.0077377669        0.1283202302
  H         0.0277370567        0.7550240798       -0.5111282417
  H         0.0063591503       -0.7620917852       -0.4475876759
       3
 i =       7, E =      -17.1914930183
  O        -0.0115776717       -0.0086933401        0.1304492122
  H         0.0323585819        0.7544643179       -0.5174859502
  H         0.0074577658       -0.7686444693       -0.4479438363
       3
 i =       8, E =      -17.1916201036
  O        -0.0132434827       -0.0095844072        0.1325514993
  H         0.0369485315        0.7524372302       -0.5227847951
  H         0.0086096814       -0.7749577569       -0.4482653961
       3
 i =       9, E =      -17.1917128302
  O        -0.0149144500       -0.0104389159        0.1345763194
  H         0.0414930865        0.7486844395       -0.5267978134
  H         0.0098364524       -0.7803256741       -0.4480195226
       3
 i =      10, E =      -17.1918081438
  O        -0.0165911239       -0.0112852696        0.1364879375
  H         0.0459815594        0.7431227440       -0.5294219442
  H         0.0111585414       -0.7842099839       -0.4467842241
       3
 i =      11, E =      -17.1919167362
  O        -0.0182741233       -0.0121501591        0.1382675919
  H         0.0504082515        0.7358461117       -0.5306825439
  H         0.0125938912       -0.7862789513       -0.4442737435
       3
 i =      12, E =      -17.1920049072
  O        -0.0199641926       -0.0130569594        0.1399141350
  H         0.0547740046        0.7271177066       -0.5307308337
  H         0.0141568946       -0.7864263397       -0.4403508991
       3
 i =      13, E =      -17.1919989794
  O        -0.0216622475       -0.0140242547        0.1414436268
  H         0.0590872733        0.7173515590       -0.5298332711
  H         0.0158576951       -0.7847773135       -0.4350312901
       3
 i =      14, E =      -17.1918118942
  O        -0.0233693975       -0.0150641645        0.1428878624
  H         0.0633644328        0.7070815449       -0.5283504046
  H         0.0177017449       -0.7816843882       -0.4284815336
       3
 i =      15, E =      -17.1913854731
  O        -0.0250869299       -0.0161804047        0.1442915899
  H         0.0676289340        0.6969148547       -0.5267024647
  H         0.0196895827       -0.7777117450       -0.4210104247
       3
 i =      16, E =      -17.1907349513
  O        -0.0268162289       -0.0173663973        0.1457080984
  H         0.0719089558        0.6874691343       -0.5253207209
  H         0.0218168333       -0.7736018296       -0.4130489885
       3
 i =      17, E =      -17.1899752486
  O        -0.0285586089       -0.0186041786        0.1471930393
  H         0.0762334471        0.6792973847       -0.5245879337
  H         0.0240744546       -0.7702160865       -0.4051138776
       3
 i =      18, E =      -17.1893066498
  O        -0.0303150553       -0.0198651331        0.1487968273
  H         0.0806269693        0.6728114466       -0.5247771481
  H         0.0264492606       -0.7684443477       -0.3977499910
       3
 i =      19, E =      -17.1889498766
  O        -0.0320859122       -0.0211133850        0.1505566498
  H         0.0851043531        0.6682202836       -0.5260028109
  H         0.0289247184       -0.7690864478       -0.3914540784
       3
 i =      20, E =      -17.1890495818
  O        -0.0338706123       -0.0223118070        0.1524897332
  H         0.0896665608        0.6654992959       -0.5281980800
  H         0.0314819954       -0.7727238882       -0.3865910344
       3
 i =      21, E =      -17.1895958424
  O        -0.0356675522       -0.0234292978        0.1545896626
  H         0.0942989726        0.6643994888       -0.5311256109
  H         0.0341012018       -0.7796125195       -0.3833240554
       3
 i =      22, E =      -17.1904160940
  O        -0.0374741765       -0.0244470509        0.1568269633
  H         0.0989725878        0.6644934436       -0.5344186643
  H         0.0367627173       -0.7896296673       -0.3815814766
       3
 i =      23, E =      -17.1912493913
  O        -0.0392872418       -0.0253617784        0.1591539221
  H         0.1036477197        0.6652448370       -0.5376405953
  H         0.0394483808       -0.8022941700       -0.3810724718
       3
 i =      24, E =      -17.1918586176
  O        -0.0411031702       -0.0261852169        0.1615123185
  H         0.1082791428        0.6660845067       -0.5403478560
  H         0.0421422196       -0.8168509905       -0.3813456076
       3
 i =      25, E =      -17.1921159709
  O        -0.0429183919       -0.0269407904        0.1638420251
  H         0.1128215582        0.6664789980       -0.5421447327
  H         0.0448304337       -0.8323908075       -0.3818697696
       3
 i =      26, E =      -17.1920269795
  O        -0.0447296099       -0.0276590608        0.1660886524
  H         0.1172345534        0.6659839021       -0.5427239786
  H         0.0475005511       -0.8479731988       -0.3821142515
       3
 i =      27, E =      -17.1916995744
  O        -0.0465339670       -0.0283734095        0.1682092042
  H         0.1214866634        0.6642803077       -0.5418928295
  H         0.0501399004       -0.8627335733       -0.3816121911
       3
 i =      28, E =      -17.1912849404
  O        -0.0483291284       -0.0291167052        0.1701755499
  H         0.1255584722        0.6611962759       -0.5395867996
  H         0.0527336668       -0.8759632058       -0.3800020267
       3
 i =      29, E =      -17.1909192065
  O        -0.0501132973       -0.0299190429        0.1719760528
  H         0.1294448209        0.6567161698       -0.5358740542
  H         0.0552627828       -0.8871580974       -0.3770494559
       3
 i =      30, E =      -17.1906865623
  O        -0.0518851777       -0.0308062193        0.1736158043
  H         0.1331561326        0.6509796432       -0.5309518919
  H         0.0577018262       -0.8960411508       -0.3726555863
       3
 i =      31, E =      -17.1906095294
  O        -0.0536438790       -0.0317985037        0.1751158033
  H         0.1367186882        0.6442701755       -0.5251350541
  H         0.0600170560       -0.9025674678       -0.3668565153
       3
 i =      32, E =      -17.1906611543
  O        -0.0553887476       -0.0329093365        0.1765111605
  H         0.1401734770        0.6369911989       -0.5188340168
  H         0.0621647636       -0.9069191300       -0.3598170820
       3
 i =      33, E =      -17.1907898024
  O        -0.0571191134       -0.0341438534        0.1778482002
  H         0.1435731161        0.6296272793       -0.5125210466
  H         0.0640902482       -0.9094891290       -0.3518186328
       3
 i =      34, E =      -17.1909458512
  O        -0.0588339578       -0.0354974754        0.1791802481
  H         0.1469764429        0.6226894701       -0.5066832620
  H         0.0657279518       -0.9108490004       -0.3432383670
       3
 i =      35, E =      -17.1910992864
  O        -0.0605315553       -0.0369551857        0.1805620580
  H         0.1504408451        0.6166481854       -0.5017655510
  H         0.0670034858       -0.9116930967       -0.3345169487
       3
 i =      36, E =      -17.1912405944
  O        -0.0622091900       -0.0384923567        0.1820432020
  H         0.1540132026        0.6118627812       -0.4981112273
  H         0.0678383030       -0.9127550475       -0.3261122100
       3
 i =      37, E =      -17.1913658947
  O        -0.0638630817       -0.0400778082        0.1836612953
  H         0.1577211974        0.6085219420       -0.4959124960
  H         0.0681573650       -0.9146998430       -0.3184407155
       3
 i =      38, E =      -17.1914576106
  O        -0.0654886213       -0.0416790319        0.1854363892
  H         0.1615671864        0.6066098096       -0.4951833065
  H         0.0678991830       -0.9180075576       -0.3118155958
       3
 i =      39, E =      -17.1914767099
  O        -0.0670809035       -0.0432684057        0.1873679548
  H         0.1655264044        0.6059074370       -0.4957622321
  H         0.0670263035       -0.9228766842       -0.3063954453
       3
 i =      40, E =      -17.1913759247
  O        -0.0686354143       -0.0448284569        0.1894353713
  H         0.1695500167        0.6060291024       -0.4973442615
  H         0.0655333888       -0.9291772050       -0.3021600410
       3
 i =      41, E =      -17.1911284583
  O        -0.0701486532       -0.0463544579        0.1916018528
  H         0.1735720842        0.6064831629       -0.4995322010
  H         0.0634503015       -0.9364702947       -0.2989211784
       3
 i =      42, E =      -17.1907546134
  O        -0.0716185190       -0.0478538252        0.1938207200
  H         0.1775185912        0.6067422314       -0.5018947580
  H         0.0608391853       -0.9440883103       -0.2963643287
       3
 i =      43, E =      -17.1903292364
  O        -0.0730444098       -0.0493431000        0.1960424203
  H         0.1813166039        0.6063087678       -0.5040200157
  H         0.0577865213       -0.9512492081       -0.2941068603
       3
 i =      44, E =      -17.1899646868
  O        -0.0744271021       -0.0508439282        0.1982208551
  H         0.1849022233        0.6047674893       -0.5055577807
  H         0.0543924300       -0.9571740049       -0.2917566004
       3
 i =      45, E =      -17.1897770740
  O        -0.0757685196       -0.0523792593        0.2003182181
  H         0.1882267212        0.6018217370       -0.5062490306
  H         0.0507596248       -0.9611842006       -0.2889596367
       3
 i =      46, E =      -17.1898492877
  O        -0.0770714827       -0.0539703609        0.2023081952
  H         0.1912608495        0.5973149114       -0.5059437410
  H         0.0469837488       -0.9627704383       -0.2854336766
       3
 i =      47, E =      -17.1902022402
  O        -0.0783394849       -0.0556346704        0.2041777663
  H         0.1939975467        0.5912396369       -0.5046092961
  H         0.0431459198       -0.9616351367       -0.2809887380
       3
 i =      48, E =      -17.1907807945
  O        -0.0795764964       -0.0573841970        0.2059279626
  H         0.1964532250        0.5837368568       -0.5023310674
  H         0.0393075693       -0.9577164023       -0.2755390800
       3
 i =      49, E =      -17.1914575503
  O        -0.0807867755       -0.0592241365        0.2075737917
  H         0.1986676196        0.5750855964       -0.4993053901
  H         0.0355072542       -0.9511994311       -0.2691097373
       3
 i =      50, E =      -17.1920563922
  O        -0.0819746572       -0.0611515011        0.2091433499
  H         0.2007019023        0.5656824824       -0.4958237678
  H         0.0317591163       -0.9425174828       -0.2618389415
       3
 i =      51, E =      -17.1923959130
  O        -0.0831443045       -0.0631538272        0.2106759154
  H         0.2026345888        0.5560092319       -0.4922464469
  H         0.0280530201       -0.9323393623       -0.2539749458
       3
 i =      52, E =      -17.1923470826
  O        -0.0842994351       -0.0652083542        0.2122187184
  H         0.2045548170        0.5465870388       -0.4889641426
  H         0.0243569415       -0.9215357705       -0.2458631509
       3
 i =      53, E =      -17.1918891508
  O        -0.0854430847       -0.0672823816        0.2138221302
  H         0.2065530111        0.5379196747       -0.4863492064
  H         0.0206225850       -0.9111154481       -0.2379181531
       3
 i =      54, E =      -17.1911383781
  O        -0.0865775072       -0.0693356112        0.2155333532
  H         0.2087097571        0.5304315726       -0.4847015105
  H         0.0167950795       -0.9021257778       -0.2305768647
       3
 i =      55, E =      -17.1903246749
  O        -0.0877043124       -0.0713249258        0.2173892614
  H         0.2110846666        0.5244114207       -0.4841986651
  H         0.0128265997       -0.8955221238       -0.2242343083
       3
 i =      56, E =      -17.1897100307
  O        -0.0888248723       -0.0732111307        0.2194097120
  H         0.2137076167        0.5199734845       -0.4848621581
  H         0.0086919761       -0.8920249507       -0.2191722421
       3
 i =      57, E =      -17.1894792106
  O        -0.0899408920       -0.0749660203        0.2215930557
  H         0.2165745410        0.5170461161       -0.4865486743
  H         0.0044025330       -0.8919987487       -0.2154988469
       3
 i =      58, E =      -17.1896631764
  O        -0.0910549320       -0.0765774908        0.2239153108
  H         0.2196488344        0.5153900854       -0.4889692410
  H         0.0000138198       -0.8953905468       -0.2131194252
       3
 i =      59, E =      -17.1901430045
  O        -0.0921706690       -0.0780509700        0.2263334544
  H         0.2228678579        0.5146413168       -0.4917309634
  H        -0.0043755686       -0.9017496432       -0.2117493347
       3
 i =      60, E =      -17.1907271086
  O        -0.0932928106       -0.0794069779        0.2287919359
  H         0.2261527833        0.5143670874       -0.4943908308
  H        -0.0086338189       -0.9103206741       -0.2109645999
       3
 i =      61, E =      -17.1912468260
  O        -0.0944267438       -0.0806761463        0.2312306091
  H         0.2294195640        0.5141237773       -0.4965103193
  H        -0.0126112914       -0.9201778451       -0.2102724808
       3
 i =      62, E =      -17.1916159463
  O        -0.0955780777       -0.0818935896        0.2335922371
  H         0.2325891828        0.5135071868       -0.4977025057
  H        -0.0161573476       -0.9303625622       -0.2091813882
       3
 i =      63, E =      -17.1918361393
  O        -0.0967522284       -0.0830940877        0.2358283836
  H         0.2355960868        0.5121908909       -0.4976677081
  H        -0.0191353072       -0.9399976137       -0.2072560870
       3
 i =      64, E =      -17.1919635590
  O        -0.0979541119       -0.0843086822        0.2379033341
  H         0.2383944515        0.5099519281       -0.4962171279
  H        -0.0214339687       -0.9483673189       -0.2041536929
       3
 i =      65, E =      -17.1920891816
  O        -0.0997399089       -0.0861219786        0.2406954471
  H         0.2421784565        0.5054376344       -0.4922929377
  H        -0.0238459242       -0.9583578385       -0.1979177179
       3
 i =      66, E =      -17.1922037655
  O        -0.1015627083       -0.0880022112        0.2432947815
  H         0.2457322842        0.4998940621       -0.4869505765
  H        -0.0254352426       -0.9661355162       -0.1900883739
       3
 i =      67, E =      -17.1923306506
  O        -0.1034264641       -0.0899680876        0.2457066570
  H         0.2490834085        0.4934401724       -0.4803760381
  H        -0.0261797506       -0.9715204289       -0.1806111555
       3
 i =      68, E =      -17.1924419719
  O        -0.1053337698       -0.0920283662        0.2479516166
  H         0.2522857766        0.4863047186       -0.4728669997
  H        -0.0261051291       -0.9746000057       -0.1695603262
       3
 i =      69, E =      -17.1924757054
  O        -0.1072854750       -0.0941806844        0.2500637693
  H         0.2554165495        0.4788062108       -0.4648114188
  H        -0.0252884429       -0.9757278461       -0.1571354745
       3
 i =      70, E =      -17.1923710885
  O        -0.1092801750       -0.0964103335        0.2520881832
  H         0.2585697008        0.4713220169       -0.4566549427
  H        -0.0238602438       -0.9755127562       -0.1436544763
       3
 i =      71, E =      -17.1921115772
  O        -0.1113136565       -0.0986895122        0.2540770994
  H         0.2618461145        0.4642461101       -0.4488568491
  H        -0.0220035530       -0.9747890986       -0.1295373672
       3
 i =      72, E =      -17.1917563097
  O        -0.1133784976       -0.1009780071        0.2560848393
  H         0.2653405672        0.4579379353       -0.4418375701
  H        -0.0199470442       -0.9745558053       -0.1152749024
       3
 i =      73, E =      -17.1914368009
  O        -0.1154641158       -0.1032264034        0.2581615936
  H         0.2691271696        0.4526691398       -0.4359252353
  H        -0.0179494447       -0.9758729638       -0.1013797889
       3
 i =      74, E =      -17.1913056330
  O        -0.1175575412       -0.1053824913        0.2603467926
  H         0.2732459982        0.4485783885       -0.4313119768
  H        -0.0162735056       -0.9797152583       -0.0883251260
       3
 i =      75, E =      -17.1914517371
  O        -0.1196450156       -0.1074002995        0.2626632938
  H         0.2776941173        0.4456449132       -0.4280303882
  H        -0.0151513729       -0.9868016694       -0.0764797427
       3
 i =      76, E =      -17.1918295208
  O        -0.1217141341       -0.1092495639        0.2651138968
  H         0.2824234409        0.4436877736       -0.4259560837
  H        -0.0147482572       -0.9974434142       -0.0660543607
       3
 i =      77, E =      -17.1922559364
  O        -0.1237559026       -0.1109224699        0.2676813504
  H         0.2873460637        0.4423910895       -0.4248351706
  H        -0.0151350640       -1.0114607460       -0.0570750050
       3
 i =      78, E =      -17.1924886367
  O        -0.1257660155       -0.1124352182        0.2703320101
  H         0.2923456144        0.4413486899       -0.4243289735
  H        -0.0162795998       -1.0282008605       -0.0493945083
       3
 i =      79, E =      -17.1923395542
  O        -0.1277449988       -0.1138241682        0.2730220763
  H         0.2972918505        0.4401177109       -0.4240653157
  H        -0.0180593512       -1.0466508749       -0.0427382258
       3
 i =      80, E =      -17.1917584843
  O        -0.1296973928       -0.1151385480        0.2757046206
  H         0.3020555515        0.4382707506       -0.4236866726
  H        -0.0202905050       -1.0656061488       -0.0367665610
       3
 i =      81, E =      -17.1908467688
  O        -0.1316304999       -0.1164325559        0.2783357682
  H         0.3065215623        0.4354392694       -0.4228891052
  H        -0.0227631634       -1.0838427319       -0.0311343770
       3
 i =      82, E =      -17.1898052246
  O        -0.1335532273       -0.1177589953        0.2808791934
  H         0.3105989103        0.4313449076       -0.4214497657
  H        -0.0252736325       -1.1002540484       -0.0255348064
       3
 i =      83, E =      -17.1888584168
  O        -0.1354752878       -0.1191652666        0.2833089552
  H         0.3142278392        0.4258185628       -0.4192435075
  H        -0.0276489168       -1.1139380865       -0.0197248272
       3
 i =      84, E =      -17.1881945471
  O        -0.1374066284       -0.1206914284        0.2856112220
  H         0.3173840194        0.4188087784       -0.4162502029
  H        -0.0297628252       -1.1242437052       -0.0135364256
       3
 i =      85, E =      -17.1879304931
  O        -0.1393566037       -0.1223693939        0.2877854120
  H         0.3200802293        0.4103812903       -0.4125541632
  H        -0.0315455282       -1.1307909503       -0.0068791569
       3
 i =      86, E =      -17.1880976806
  O        -0.1413323848       -0.1242220752        0.2898447097
  H         0.3223655598        0.4007110612       -0.4083361174
  H        -0.0329889507       -1.1334769445        0.0002610520
       3
 i =      87, E =      -17.1886447423
  O        -0.1433368113       -0.1262615646        0.2918151562
  H         0.3243219177        0.3900673079       -0.4038573027
  H        -0.0341496377       -1.1324744549        0.0078240868
       3
 i =      88, E =      -17.1894536938
  O        -0.1453668908       -0.1284865353        0.2937326613
  H         0.3260574114        0.3787911288       -0.3994348192
  H        -0.0351493306       -1.1282249798        0.0156783556
       3
 i =      89, E =      -17.1903671902
  O        -0.1474139214       -0.1308801683        0.2956385503
  H         0.3276963165        0.3672649615       -0.3954080677
  H        -0.0361719809       -1.1214223352        0.0236256297
       3
 i =      90, E =      -17.1912243284
  O        -0.1494648228       -0.1334098962        0.2975749341
  H         0.3293658758        0.3558742342       -0.3920978387
  H        -0.0374546126       -1.1129775180        0.0314112975
       3
 i =      91, E =      -17.1918994239
  O        -0.1515037414       -0.1360295462        0.2995804464
  H         0.3311811495        0.3449647153       -0.3897624329
  H        -0.0392688701       -1.1039534922        0.0387440419
       3
 i =      92, E =      -17.1923333168
  O        -0.1535136851       -0.1386841097        0.3016861528
  H         0.3332301431        0.3348025739       -0.3885578418
  H        -0.0418909854       -1.0954622786        0.0453278463
       3
 i =      93, E =      -17.1925437992
  O        -0.1554784580       -0.1413170519        0.3039116482
  H         0.3355620116        0.3255453964       -0.3885102123
  H        -0.0455612219       -1.0885281898        0.0509053798
       3
 i =      94, E =      -17.1926061665
  O        -0.1573849464       -0.1438791830        0.3062619383
  H         0.3381808821        0.3172301610       -0.3895071742
  H        -0.0504393034       -1.0839385598        0.0553056006
       3
 i =      95, E =      -17.1926096193
  O        -0.1592252998       -0.1463369681        0.3087260186
  H         0.3410466065        0.3097797960       -0.3913102547
  H        -0.0565674541       -1.0821192078        0.0584827206
       3
 i =      96, E =      -17.1926135652
  O        -0.1609982946       -0.1486777415        0.3112778600
  H         0.3440821082        0.3030256085       -0.3935853774
  H        -0.0638534678       -1.0830738650        0.0605330099
       3
 i =      97, E =      -17.1926305274
  O        -0.1627093965       -0.1509102437        0.3138798410
  H         0.3471855150        0.2967398822       -0.3959445150
  H        -0.0720803636       -1.0864079644        0.0616827588
       3
 i =      98, E =      -17.1926420454
  O        -0.1643695790       -0.1530607338        0.3164878731
  H         0.3502445947        0.2906719849       -0.3979904417
  H        -0.0809392059       -1.0914263883        0.0622517473
       3
 i =      99, E =      -17.1926293198
  O        -0.1659934208       -0.1551664754        0.3190570244
  H         0.3531511291        0.2845821655       -0.3993578960
  H        -0.0900736137       -1.0972708910        0.0626048637
       3
 i =     100, E =      -17.1925941137
  O        -0.1675971245       -0.1572687876        0.3215465395
  H         0.3558135408        0.2782692661       -0.3997471259
  H        -0.0991230997       -1.1030585280        0.0631055014
