     217
 i =       38, E =     -1242.2938824235
  H        -1.1634076769       -3.5010376453        5.4012461167
  H        -1.1792450869        3.5705202645        5.4081640725
  H         3.2505856982       -3.4737889496        5.3283860635
  H         3.2553176081        3.5403432237        5.3605887949
  H        -5.5062569991       -3.5294801883        5.3515500951
  H        -5.5040409576        3.5566633403        5.3490913707
  O        -1.1165220870       -3.9327997525        4.5319717547
  O        -1.1200783096        3.1478372748        4.5351323914
  H        -1.0504622278       -5.7759929037        4.5363549139
  H        -1.0508913536        1.3052535099        4.5338735451
  O        -1.0594856618       -6.7585797786        4.4662974921
  O        -1.0590378271        0.3224743132        4.4665571236
  O         3.2851499801       -3.9319540820        4.4687639611
  O         3.2871702318        3.1463895486        4.4727420814
  H         3.3610106558       -5.7751219671        4.4762484643
  H         3.3606557505        1.3091637707        4.4617233993
  O        -5.4661734109       -3.9327227107        4.4682388777
  O        -5.4662929142        3.1484995871        4.4679237133
  O         3.3497166598       -6.7572516547        4.4039037911
  O         3.3518309550        0.3250074038        4.4030722143
  H        -5.3975691113       -5.7788549989        4.4607746144
  H        -5.3979080728        1.3021445606        4.4607749811
  O        -5.4097101820       -6.7617209901        4.4002091402
  O        -5.4108347739        0.3192910060        4.4001415044
  H        -1.9503981662       -3.6226409288        4.0310726432
  H        -1.9518808286        3.4581134618        4.0293889127
  H         2.4388406924       -3.6341088082        3.9853984247
  H         2.4285788072        3.4574384001        4.0121134386
  H        -0.2073714214       -7.0119132644        4.0133572610
  H        -0.2078284867        0.0685507555        4.0127188243
  H        -6.3164739277       -3.6255509888        3.9961047355
  H        -6.3161590237        3.4566000036        3.9951357414
  H         4.1939908709       -7.0132323109        3.9389963493
  H         4.1962545937        0.0655824077        3.9378301477
  H        -4.5639248843       -7.0209510688        3.9396420628
  H        -4.5650247659        0.0594128556        3.9397775043
  H         0.2866342295        3.6745811369        3.7300792365
  H         0.2911195337       -3.4104802532        3.6904482267
  H         4.6893152689        3.6795087942        3.6673442671
  H         4.6874684341       -3.4073847380        3.6625984200
  H         2.0363497756        6.8976290687        3.6438319790
  H         2.0358461753       -0.1860817238        3.6407778694
  H        -4.0651145831        3.6786397559        3.6519422833
  H        -4.0653763456       -3.4025341595        3.6529484335
  H        -6.7185753389        6.8974126934        3.5964424404
  H        -6.7193302901       -0.1833464865        3.5967478652
  H        -2.3286002387        6.9061338648        3.6148323608
  H        -2.3293632758       -0.1753315484        3.6146612217
  O         1.1237777471        3.9408067409        3.2533685523
  O         1.1208902291       -3.1422743310        3.2028368064
  H         1.1338686347        4.9615547252        3.2309401709
  H         1.1336017943       -2.1217345621        3.1979746625
  O         1.1857877399        6.5556204639        3.1994103557
  O         1.1853758994       -0.5256063542        3.1972178416
  O         5.5333584262        3.9414599355        3.2000457234
  O         5.5333354684       -3.1414102679        3.1996084520
  H         5.5450611679        4.9619194399        3.1718392412
  H         5.5431147161       -2.1218272442        3.1724497719
  O         5.5965082033        6.5563702289        3.1356545680
  O         5.5953170436       -0.5241144481        3.1361930875
  O        -3.2171928223        3.9387391576        3.1917679606
  O        -3.2178296411       -3.1427375783        3.1919094234
  H        -3.2044247102        4.9586383424        3.1648266288
  H        -3.2051751584       -2.1233793992        3.1647477145
  O        -3.1568742172        6.5553615182        3.1367089224
  O        -3.1574605349       -0.5253300379        3.1366392921
  H         1.2020340240        6.9028084782        2.2590212379
  H         1.2014368962       -0.1749796112        2.2576461579
  H         5.6240483372        6.9047407472        2.1956169101
  H         5.6231351179       -0.1762697147        2.1957841794
  H        -3.1348153499        6.9121144699        2.2013812043
  H        -3.1351099027       -0.1686674630        2.2012647070
  H         1.0707188568       -3.6679154395        1.6064178820
  H         1.0704218679        3.4110328797        1.6159391435
  H         5.4874173953       -3.6765382330        1.6071554265
  H         5.4866542754        3.4048123993        1.6077445712
  H        -3.2522157408       -3.6797123801        1.5587331557
  H        -3.2519160027        3.4015950893        1.5579971785
  O         1.1145912886       -4.0034258944        0.6624484723
  O         1.1134324559        3.0804671251        0.6720980104
  H         1.1656030010       -5.6822802827        0.6640374336
  H         1.1664197387        1.3983515956        0.6661339732
  O         1.1738286420       -6.6869873030        0.6632432959
  O         1.1746934789        0.3942761644        0.6635180743
  O         5.5176322209       -4.0024091018        0.6588170485
  O         5.5176424314        3.0786395962        0.6594876551
  H         5.5767388404       -5.6824324447        0.6168751312
  H         5.5771897604        1.3984813039        0.6171030730
  O         5.5820495385       -6.6866264958        0.6013563207
  O         5.5822411909        0.3942792084        0.6016435747
  O        -3.2314770925       -4.0010168775        0.6104271073
  O        -3.2312869048        3.0800417863        0.6098989910
  H        -3.2092769215       -5.6808277482        0.5996726162
  H        -3.2093039308        1.4002098112        0.5994609133
  O        -3.2126134207       -6.6860129921        0.5970124307
  O        -3.2125841252        0.3950430028        0.5970947081
  H         0.2863922540       -3.6722581490        0.1941978147
  H         0.2845855777        3.4131402845        0.2048193717
  H         4.6753728713       -3.6748328972        0.2142750782
  H         4.6759529552        3.4065824886        0.2144453833
  H         2.0151729528       -6.9635157602        0.1872879098
  H         2.0162776259        0.1178373440        0.1871622496
  H        -4.0814172692       -3.6685889598        0.1805643484
  H        -4.0812246171        3.4126186183        0.1799842086
  H        -6.7374633874       -6.9653153549        0.1159260475
  H        -6.7372930573        0.1153281410        0.1160743073
  H        -2.3754227618       -6.9659260785        0.1176793616
  H        -2.3755216448        0.1150269852        0.1175953728
  H         2.4694794902        3.6564814672       -0.1067232695
  H         2.4675505402       -3.4277873419       -0.1099104173
  H        -6.2886667448        3.6607869131       -0.1130029562
  H        -6.2891020307       -3.4205167918       -0.1133221570
  H         4.2115715598        6.9538309833       -0.1862226232
  H         4.2115087852       -0.1271424257       -0.1863200902
  H        -1.8841694573        3.6606681638       -0.1816076658
  H        -1.8849389051       -3.4207147175       -0.1815749606
  H        -4.5545548420        6.9540243119       -0.2223385198
  H        -4.5547563786       -0.1269331103       -0.2223439751
  H        -0.1592384652        6.9580801437       -0.2079570297
  H        -0.1595784918       -0.1230116601       -0.2085882576
  O         3.3005314418        3.9337026677       -0.5990630014
  O         3.3006993109       -3.1481793158       -0.5993161400
  H         3.3089747104        4.9376191378       -0.5985749057
  H         3.3079162035       -2.1446959476       -0.5982388035
  O         3.3587436040        6.6210437008       -0.6088373300
  O         3.3583262516       -0.4593879303       -0.6085020821
  O        -5.4528449042        3.9356165416       -0.6007173388
  O        -5.4530106344       -3.1455770063       -0.6007252646
  H        -5.4468733949        4.9403942996       -0.6193511068
  H        -5.4470552222       -2.1409393688       -0.6192835495
  O        -5.3953407739        6.6167480380       -0.6635983463
  O        -5.3955316968       -0.4640831257       -0.6635454571
  O        -1.0454886936        3.9349031105       -0.6631469864
  O        -1.0471562795       -3.1461909799       -0.6644639158
  H        -1.0358322982        4.9393379103       -0.6656031561
  H        -1.0369486041       -2.1420444138       -0.6659527418
  O        -0.9903868044        6.6217684051       -0.6675636591
  O        -0.9906305857       -0.4589928280       -0.6677617652
  H         3.3627198629        6.9454362471       -1.5559164988
  H         3.3624309651       -0.1354833235       -1.5557908067
  H        -5.3819987588        6.9454818053       -1.6113234905
  H        -5.3821498614       -0.1354490086       -1.6113210311
  H        -0.9635630583        6.9544405803       -1.6109971055
  H        -0.9638020590       -0.1265394272       -1.6113435624
  H         3.2112676820       -3.7076871537       -2.2042993681
  H         3.2105836375        3.3732742928       -2.2045758014
  H        -5.5340925333       -3.7165589147       -2.1935604852
  H        -5.5340544260        3.3645870081       -2.1936658878
  H        -1.1197918972       -3.7158181300       -2.2614713144
  H        -1.1190853357        3.3650836469       -2.2614846790
  O         3.2296057658       -4.0650470939       -3.1400714149
  O         3.2294052875        3.0159705345       -3.1401619013
  H         3.2718012213       -5.6617409225       -3.1653320503
  H         3.2719136500        1.4191078670       -3.1654777430
  O         3.2842380316       -6.6820538939       -3.1914740330
  O         3.2843158716        0.3988543857       -3.1913992882
  O        -5.5226660901       -4.0679391137       -3.1322806297
  O        -5.5226585742        3.0130863305       -3.1323134914
  H        -5.4777657040       -5.6595183289       -3.1705546717
  H        -5.4777354462        1.4214627965       -3.1706049708
  O        -5.4664132322       -6.6803582809       -3.2008116329
  O        -5.4664072594        0.4006342152       -3.2007858922
  O        -1.1189807529       -4.0662342031       -3.2002758558
  O        -1.1189844454        3.0148148417       -3.2001876044
  O        -1.0566881477       -6.6813710155       -3.2510144518
  O        -1.0565861294        0.3996037107       -3.2508228737
  H        -1.0674596002       -5.6609495768       -3.2295701674
  H        -1.0674047799        1.4199807805       -3.2295305416
  H         2.4008366339       -3.7143801347       -3.6155036051
  H         2.4006958524        3.3666594694       -3.6158557237
  H        -6.3613120521       -3.7173331185       -3.5920316721
  H        -6.3612648272        3.3637382357       -3.5921273480
  H         4.1296509838       -6.9416749447       -3.6558393685
  H         4.1297192820        0.1390699650       -3.6557677430
  H        -1.9717095778       -3.7228489598       -3.6398030171
  H        -1.9718432740        3.3584303017       -3.6394672438
  H        -4.6242834216       -6.9405751271       -3.6731568228
  H        -4.6243142655        0.1403447843       -3.6731598545
  H        -0.2215208808       -6.9465829678       -3.7317355746
  H        -0.2214757415        0.1343405378       -3.7316761396
  H         4.6659042838        3.6014421939       -3.9502543798
  H         4.6658326208       -3.4797336930       -3.9501391011
  H        -4.1257957528        3.6012842492       -3.9383381598
  H        -4.1258611708       -3.4798078417       -3.9383162504
  H         6.3831376133        6.9986999960       -3.9938942013
  H         6.3830869043       -0.0823428173       -3.9939142873
  H         0.2736463708        3.6072704818       -4.0159693503
  H         0.2736082714       -3.4738968834       -4.0158124832
  H        -2.3636076956        6.9975525437       -4.0099494061
  H        -2.3637082291       -0.0835274930       -4.0099401841
  H         2.0169351088        6.9986266292       -4.0280036557
  H         2.0169092864       -0.0824911016       -4.0280914907
  O         5.5162846230        3.8634131369       -4.3999569334
  O         5.5162003855       -3.2176997148       -4.3999465266
  H         5.4962163197        4.8467679774       -4.4622157403
  H         5.4960681795       -2.2343740904       -4.4621535566
  O        -3.2829865515        3.8646660729       -4.4027943896
  O        -3.2831173213       -3.2163911681       -4.4028806177
  O         5.5341610997        6.6885333094       -4.4682459584
  O         5.5340772578       -0.3924292531       -4.4682097119
  H        -3.2944221156        4.8483745306       -4.4565591289
  H        -3.2945550573       -2.2327118350       -4.4565259492
  O        -3.2213537595        6.6876821856       -4.4723057789
  O        -3.2213897964       -0.3932721879       -4.4723185168
  O         1.1261403589        3.8628063185       -4.4667766144
  O         1.1260475763       -3.2182898112       -4.4667650593
  H         1.1164612734        4.8454882003       -4.5334599721
  H         1.1162971497       -2.2356476713       -4.5333760906
  O         1.1860216766        6.6885059315       -4.5351098961
  O         1.1859517221       -0.3924459824       -4.5351065295
  H         5.5751337639        7.0923976398       -5.3512597618
  H         5.5750750771        0.0112825857       -5.3512899627
  H        -3.1835661224        7.0752584400       -5.3626717664
  H        -3.1834408660       -0.0058216889       -5.3627326254
  H         1.2469875886        7.1104517139       -5.4083468444
  H         1.2469913240        0.0293002269       -5.4084333460
  H         3.1068978103       -1.6480923709        6.3496669420

