     217
 i =       40, E =     -1242.2939151050
  H        -1.1471646595       -3.4454176037        5.3759575040
  H        -1.1779793763        3.5737537595        5.4069012502
  H         3.2335626266       -3.5380885385        5.3553157538
  H         3.2548699473        3.5364007422        5.3620926690
  H        -5.5017460235       -3.5272212696        5.3507866620
  H        -5.5047901334        3.5562700656        5.3491337983
  O        -1.1147782804       -3.9322107670        4.5319998614
  O        -1.1203948425        3.1472371410        4.5355811138
  H        -1.0498058857       -5.7768135669        4.5507148354
  H        -1.0484060204        1.3066856168        4.5386402675
  O        -1.0599001316       -6.7583007193        4.4669856513
  O        -1.0564300742        0.3236218792        4.4666170831
  O         3.2830014138       -3.9325770657        4.4685150750
  O         3.2874647485        3.1469226103        4.4723403279
  H         3.3592957383       -5.7738742795        4.4576549050
  H         3.3588493725        1.3076460680        4.4569039086
  O        -5.4658644658       -3.9328455701        4.4683936501
  O        -5.4662443379        3.1485900493        4.4677762193
  O         3.3503147785       -6.7572536188        4.4029868073
  O         3.3494947508        0.3238212657        4.4028413848
  H        -5.3975011276       -5.7789193137        4.4615637376
  H        -5.3977783021        1.3027309383        4.4607363894
  O        -5.4102577636       -6.7617422266        4.4001868136
  O        -5.4098074023        0.3198172917        4.4005062050
  H        -1.9459644088       -3.6294943988        4.0244098762
  H        -1.9521832544        3.4574862172        4.0292891121
  H         2.4333407188       -3.6270871235        3.9933105252
  H         2.4290655699        3.4586354681        4.0126325811
  H        -0.2072948014       -7.0082017855        4.0135915077
  H        -0.2038853550        0.0702397852        4.0122838883
  H        -6.3158891943       -3.6240854062        3.9971633786
  H        -6.3162725304        3.4563212912        3.9948012014
  H         4.1938505475       -7.0173895259        3.9385343861
  H         4.1930339808        0.0633518145        3.9385502851
  H        -4.5643109583       -7.0210663659        3.9400349109
  H        -4.5646520252        0.0604537013        3.9391733288
  H         0.2865452949        3.6743791929        3.7290440842
  H         0.2883889936       -3.4150491176        3.6851851828
  H         4.6893735434        3.6792115456        3.6679917582
  H         4.6902475963       -3.4005161919        3.6687847448
  H         2.0370013963        6.8955911378        3.6434297437
  H         2.0371084211       -0.1866846565        3.6441136401
  H        -4.0649620131        3.6791097067        3.6522499556
  H        -4.0653661111       -3.4042410446        3.6522787438
  H        -6.7186802740        6.8976790893        3.5966312273
  H        -6.7192129287       -0.1832866434        3.5967740786
  H        -2.3292065697        6.9077809044        3.6152504477
  H        -2.3303677206       -0.1747151502        3.6113904122
  O         1.1235098962        3.9411822884        3.2527940380
  O         1.1218486738       -3.1424560916        3.2041982250
  H         1.1328408013        4.9619809871        3.2304400473
  H         1.1317916884       -2.1217185215        3.1996103284
  O         1.1855894872        6.5556271180        3.1992484073
  O         1.1849933520       -0.5251707451        3.1989671039
  O         5.5333059818        3.9410917930        3.2001430006
  O         5.5334775631       -3.1395199199        3.2003001266
  H         5.5451972704        4.9613954810        3.1719786345
  H         5.5455853856       -2.1193398234        3.1718482513
  O         5.5965215433        6.5562546919        3.1357114470
  O         5.5962882286       -0.5245298198        3.1356963532
  O        -3.2168991669        3.9388504701        3.1920593732
  O        -3.2189399913       -3.1439311828        3.1896549943
  H        -3.2036855496        4.9588812049        3.1652155290
  H        -3.2059825343       -2.1254078949        3.1637986826
  O        -3.1567262120        6.5554590280        3.1369065580
  O        -3.1576917240       -0.5249609399        3.1354248779
  H         1.2022522073        6.9028945175        2.2588883671
  H         1.2021441928       -0.1746676487        2.2594973984
  H         5.6239191565        6.9046423388        2.1956817930
  H         5.6239122595       -0.1760876784        2.1956313209
  H        -3.1349221824        6.9123552525        2.2016268075
  H        -3.1360343518       -0.1684737624        2.1996521391
  H         1.0724296571       -3.6671877073        1.6062973061
  H         1.0707031816        3.4112116642        1.6158922960
  H         5.4862475352       -3.6766160942        1.6074667516
  H         5.4864361861        3.4046581255        1.6078068899
  H        -3.2527546016       -3.6799351227        1.5586219686
  H        -3.2519749858        3.4018020416        1.5579765377
  O         1.1147259705       -4.0032574655        0.6625486743
  O         1.1134635864        3.0804719830        0.6720722646
  H         1.1656188691       -5.6823119623        0.6639487121
  H         1.1666284556        1.3982823058        0.6660974642
  O         1.1738902748       -6.6869681566        0.6632180070
  O         1.1746385642        0.3942147461        0.6636736955
  O         5.5173222088       -4.0022997517        0.6592134655
  O         5.5176047391        3.0787302243        0.6594627167
  H         5.5769351036       -5.6824399496        0.6169263549
  H         5.5770543956        1.3985785315        0.6169609722
  O         5.5821255717       -6.6866121127        0.6013797958
  O         5.5821831298        0.3943994498        0.6014676190
  O        -3.2313445432       -4.0011072321        0.6100624782
  O        -3.2314575025        3.0800480134        0.6099794405
  H        -3.2092373891       -5.6806536462        0.5996732054
  H        -3.2091733291        1.4004067714        0.5993680332
  O        -3.2127467281       -6.6859083764        0.5970597339
  O        -3.2123731344        0.3951707668        0.5971719411
  H         0.2862496550       -3.6718686010        0.1948760285
  H         0.2846456484        3.4132397526        0.2048998952
  H         4.6752624075       -3.6746914812        0.2142519626
  H         4.6759127551        3.4066135714        0.2144301712
  H         2.0151471995       -6.9635378367        0.1871633133
  H         2.0162036981        0.1176092314        0.1874705311
  H        -4.0811348661       -3.6688099029        0.1800177978
  H        -4.0814044730        3.4127257247        0.1800406606
  H        -6.7373930030       -6.9654247035        0.1159859576
  H        -6.7374473300        0.1154845514        0.1158741953
  H        -2.3756132686       -6.9659352885        0.1178294522
  H        -2.3753612316        0.1149952761        0.1175894931
  H         2.4693787005        3.6563111864       -0.1067782890
  H         2.4675349192       -3.4278358386       -0.1103326718
  H        -6.2886582815        3.6607368872       -0.1129956251
  H        -6.2890161920       -3.4205111201       -0.1131516875
  H         4.2115596044        6.9537999296       -0.1862681454
  H         4.2113943143       -0.1271491726       -0.1861159829
  H        -1.8842347492        3.6607126228       -0.1817211498
  H        -1.8850177613       -3.4209328214       -0.1814471921
  H        -4.5546932389        6.9541971200       -0.2221938132
  H        -4.5548959333       -0.1269360757       -0.2225733983
  H        -0.1593504312        6.9580842364       -0.2079106098
  H        -0.1595759038       -0.1230042390       -0.2084932863
  O         3.3003920496        3.9336785704       -0.5990898233
  O         3.3007832018       -3.1481214949       -0.5994072844
  H         3.3087338568        4.9375880620       -0.5984923805
  H         3.3079236368       -2.1445821977       -0.5981153146
  O         3.3587371277        6.6210613138       -0.6088469821
  O         3.3582904014       -0.4594778960       -0.6083840394
  O        -5.4528302845        3.9356127147       -0.6006643922
  O        -5.4531705732       -3.1455688200       -0.6007929842
  H        -5.4468718564        4.9404145658       -0.6192091626
  H        -5.4472567913       -2.1409287271       -0.6192759967
  O        -5.3953696585        6.6167377502       -0.6635223247
  O        -5.3955578016       -0.4641090345       -0.6636760072
  O        -1.0455516456        3.9349395106       -0.6631523800
  O        -1.0471748884       -3.1462594514       -0.6643212323
  H        -1.0358813411        4.9393823529       -0.6655440057
  H        -1.0370999980       -2.1421451135       -0.6657885689
  O        -0.9903907879        6.6217482086       -0.6675930221
  O        -0.9906550859       -0.4589102805       -0.6676964846
  H         3.3627367324        6.9453961073       -1.5559440589
  H         3.3623997782       -0.1355934947       -1.5556395867
  H        -5.3820474356        6.9454410085       -1.6112472058
  H        -5.3822176106       -0.1355482640       -1.6114973242
  H        -0.9635119430        6.9544330232       -1.6110120375
  H        -0.9637791045       -0.1265123049       -1.6112963619
  H         3.2113745588       -3.7075950452       -2.2043342590
  H         3.2105244691        3.3732648028       -2.2045059935
  H        -5.5341417585       -3.7166004118       -2.1935037877
  H        -5.5340879376        3.3645047015       -2.1936006399
  H        -1.1198192821       -3.7158971575       -2.2613790196
  H        -1.1190748297        3.3650798133       -2.2614503307
  O         3.2295943263       -4.0650174141       -3.1400857862
  O         3.2293818002        3.0159963582       -3.1401193661
  H         3.2718382161       -5.6617378491       -3.1653730627
  H         3.2719189916        1.4190859649       -3.1654838531
  O         3.2842997260       -6.6820299201       -3.1914500966
  O         3.2843423526        0.3988605599       -3.1913795949
  O        -5.5226692010       -4.0679074853       -3.1322602492
  O        -5.5226751069        3.0131076166       -3.1322825718
  H        -5.4777594643       -5.6595303117       -3.1705634087
  H        -5.4777392631        1.4214525958       -3.1706185315
  O        -5.4664079090       -6.6803580956       -3.2007773521
  O        -5.4663680360        0.4006342565       -3.2007659240
  O        -1.1189916801       -4.0661785521       -3.2002269756
  O        -1.1190023994        3.0148537585       -3.2001671952
  O        -1.0566843028       -6.6813439894       -3.2511640469
  O        -1.0566001731        0.3995924934       -3.2509544069
  H        -1.0674810932       -5.6609666202       -3.2296896949
  H        -1.0674276615        1.4199261583       -3.2296865320
  H         2.4008504953       -3.7142683397       -3.6154781922
  H         2.4007195365        3.3667294803       -3.6158162260
  H        -6.3612988421       -3.7172611386       -3.5919827691
  H        -6.3612852858        3.3638148356       -3.5920421356
  H         4.1297201879       -6.9416818460       -3.6558149585
  H         4.1297535176        0.1390963533       -3.6557540564
  H        -1.9716837141       -3.7226711774       -3.6397303166
  H        -1.9718161638        3.3585902278       -3.6394273792
  H        -4.6242048073       -6.9406057909       -3.6729647477
  H        -4.6242078823        0.1403359387       -3.6730243089
  H        -0.2215143510       -6.9465160746       -3.7318953026
  H        -0.2214803447        0.1343280959       -3.7317933087
  H         4.6658723745        3.6013584925       -3.9501924059
  H         4.6657737258       -3.4798532839       -3.9501786974
  H        -4.1257748757        3.6013383251       -3.9382409095
  H        -4.1258258861       -3.4797664999       -3.9381913720
  H         6.3830843367        6.9987584651       -3.9939368163
  H         6.3830158023       -0.0822950913       -3.9939787124
  H         0.2735998467        3.6073456278       -4.0159600142
  H         0.2735817952       -3.4738061985       -4.0157696925
  H        -2.3636006579        6.9977847079       -4.0101608501
  H        -2.3636802196       -0.0833276911       -4.0101953494
  H         2.0168436521        6.9985936639       -4.0277830823
  H         2.0168323859       -0.0825227295       -4.0278421100
  O         5.5162109726        3.8633979023       -4.3999451205
  O         5.5161251981       -3.2177059542       -4.3999512720
  H         5.4960270515        4.8467463170       -4.4622278545
  H         5.4958654719       -2.2343878914       -4.4621565956
  O        -3.2830028878        3.8647200705       -4.4027525774
  O        -3.2831256711       -3.2163406392       -4.4028344194
  O         5.5341284912        6.6885622006       -4.4682527109
  O         5.5340532362       -0.3923984983       -4.4682528729
  H        -3.2944245949        4.8484324371       -4.4564414016
  H        -3.2945718028       -2.2326604308       -4.4564182261
  O        -3.2213718876        6.6877291404       -4.4723307138
  O        -3.2214220628       -0.3932289418       -4.4723496163
  O         1.1260929076        3.8628241500       -4.4667972184
  O         1.1260085196       -3.2182606499       -4.4667775411
  H         1.1164420759        4.8454941667       -4.5335557605
  H         1.1162638196       -2.2356291999       -4.5335038305
  O         1.1860618840        6.6885229580       -4.5350811896
  O         1.1859914853       -0.3924265355       -4.5350652597
  H         5.5750150903        7.0924615234       -5.3512569918
  H         5.5750018793        0.0113880554       -5.3513064035
  H        -3.1839283044        7.0752845653       -5.3627242948
  H        -3.1838558437       -0.0058298001       -5.3628055127
  H         1.2473637002        7.1104539757       -5.4083018300
  H         1.2473713742        0.0293396560       -5.4083594483
  H        -1.1840825170       -1.6356294670        6.3866283158

