       3
 i =        1, E =       -17.2144940925
  O         7.1752607768        7.4649796197        7.0785166373
  H         7.4788993897        8.0702903718        6.3251389980
  H         7.7721381440        7.8289686382        7.7811011768
       3
 i =        2, E =       -17.2175892640
  O         7.2295373268        7.4947703040        7.0688021508
  H         7.4374090597        8.0492918892        6.3041333784
  H         7.7599627897        7.8194323290        7.8131169895
       3
 i =        3, E =       -17.2180004091
  O         7.2481927381        7.4707920437        7.0545952465
  H         7.4245562181        8.0631327365        6.3084586677
  H         7.7466036089        7.8352353017        7.8078036484
       3
 i =        4, E =       -17.2169547787
  O         7.3430200543        7.3779551781        7.0045662772
  H         7.3426173049        8.1347850305        6.3298661233
  H         7.6727900153        7.9032140352        7.8048821160
       3
 i =        5, E =       -17.2188657038
  O         7.2838369765        7.4459003645        7.0322120645
  H         7.3899104653        8.0885373336        6.3142965604
  H         7.7134515941        7.8581550133        7.8019869381
       3
 i =        6, E =       -17.2198495890
  O         7.3276856098        7.4229508636        7.0094816693
  H         7.3612129493        8.1050899719        6.3143944896
  H         7.6887320342        7.8730568817        7.7998155919
       3
 i =        7, E =       -17.2200024940
  O         7.3981614240        7.3750136457        6.9760759172
  H         7.2860396617        8.1263160973        6.3261016723
  H         7.6290733862        7.8940864053        7.7957765104
       3
 i =        8, E =       -17.2212175659
  O         7.4127179794        7.3856793356        6.9682037748
  H         7.2804940224        8.1196685745        6.3190411062
  H         7.6246186544        7.8881975458        7.7922384592
       3
 i =        9, E =       -17.2224721652
  O         7.5411482169        7.4113928480        6.8798850681
  H         7.1794030364        8.1302948236        6.2816563874
  H         7.5357105897        7.8917135255        7.7602457473
       3
 i =       10, E =       -17.2246034919
  O         7.5644102814        7.5007871918        6.8278841671
  H         7.1533255163        8.1239107187        6.2359549614
  H         7.5064747011        7.8719706816        7.7114072159
       3
 i =       11, E =       -17.2213704823
  O         7.7448756265        7.6205926404        6.6782355038
  H         7.0004106304        8.1255047715        6.1513295362
  H         7.3869773084        7.8496462966        7.6150967757
       3
 i =       12, E =       -17.2259867276
  O         7.6188027244        7.5256541392        6.7940428238
  H         7.1143756852        8.1240489507        6.2211514936
  H         7.4851853809        7.8698111047        7.6815805198
       3
 i =       13, E =       -17.2265515228
  O         7.6486465627        7.5506026008        6.7614517490
  H         7.0976523916        8.1144753596        6.2032108981
  H         7.4478496707        7.8709824647        7.6655390196
       3
 i =       14, E =       -17.1826145721
  O         7.8986465627        7.7748519404        6.5195008896
  H         6.8984036010        8.0720173056        6.0518746450
  H         7.2432541234        7.8475344846        7.4939511456
       3
 i =       15, E =       -17.2270275609
  O         7.6657303619        7.5665615728        6.7467189474
  H         7.0773703037        8.1103337093        6.1918438959
  H         7.4403295812        7.8699155531        7.6487360750
       3
 i =       16, E =       -17.2274616654
  O         7.6866966301        7.5979744097        6.7287359163
  H         7.0683278886        8.1077145060        6.1752906084
  H         7.4287884674        7.8743569688        7.6354158310
       3
 i =       17, E =       -17.2275819698
  O         7.6981311078        7.6136300797        6.7252099206
  H         7.0516254102        8.0955675922        6.1684849985
  H         7.4238180495        7.8765352027        7.6269636730
       3
 i =       18, E =       -17.2279124560
  O         7.7177009871        7.6452376485        6.7129420208
  H         7.0235405869        8.0611631501        6.1511667081
  H         7.4023885965        7.8742949025        7.6075637128
       3
 i =       19, E =       -16.9052495230
  O         7.6875794492        7.8952376485        6.4984894809
  H         7.1748103635        7.9923918064        6.1625878651
  H         7.3668155066        7.8970127844        7.6794175569
       3
 i =       20, E =       -17.1118611317
  O         7.7654371013        8.1452376485        6.3502214401
  H         7.1012697120        7.7953719498        6.0876680081
  H         7.2509086894        7.8949269276        7.6171444435
       3
 i =       21, E =       -17.1211404220
  O         8.0154371013        8.0438314161        6.5299311009
  H         6.8531027202        7.8993206687        5.9170460544
  H         7.2440056497        7.8850095949        7.6064171150
       3
 i =       22, E =       -17.1472735247
  O         7.9971646969        7.7938314161        6.7748673984
  H         6.8669273599        8.0432796776        5.9368721010
  H         7.4318169523        8.0349331551        7.6612582031
       3
 i =       23, E =       -17.2169891556
  O         7.8293207691        7.9431625408        6.7043230807
  H         6.9833612192        7.7932796776        6.0306414416
  H         7.5060639604        8.2303189537        7.5990457456
       3
 i =       24, E =       -17.2175607021
  O         7.7484912124        8.0475359352        6.5874310103
  H         7.0612676682        7.6882310451        6.1848775070
  H         7.4846576220        8.3371173114        7.4661499498
       3
 i =       25, E =       -17.2284392945
  O         7.8071434641        8.0744595561        6.5670784166
  H         7.0127752771        7.6925053237        6.1372454594
  H         7.4351075131        8.2789055823        7.4652835255
       3
 i =       26, E =       -17.2289990051
  O         7.8031087964        8.0392350096        6.6069596098
  H         7.0081053955        7.7086994400        6.1348866275
  H         7.4566679861        8.2871327218        7.4724795344
       3
 i =       27, E =       -17.2291478838
  O         7.8015520786        8.0466691649        6.5957758607
  H         7.0087082321        7.7073442160        6.1374037257
  H         7.4466464993        8.2879247050        7.4675511421
       3
 i =       28, E =       -17.2291477256
  O         7.7894284993        8.0657953853        6.5728348652
  H         7.0021852950        7.7053005104        6.1363687946
  H         7.4263833958        8.2950568851        7.4521140764
       3
 i =       29, E =       -17.2292811711
  O         7.7913927709        8.0531193585        6.5856849540
  H         7.0011101770        7.7103837606        6.1333149436
  H         7.4316632139        8.2933624044        7.4587223580
       3
 i =       30, E =       -17.2293636330
  O         7.7835539471        8.0534699387        6.5827302204
  H         6.9935884746        7.7144620431        6.1271373184
  H         7.4224828748        8.2970266823        7.4540215591
       3
 i =       31, E =       -17.2293436311
  O         7.7628397420        8.0535305932        6.5686351511
  H         6.9677062122        7.7313953425        6.1031510400
  H         7.3909055408        8.3069146341        7.4322631587
       3
 i =       32, E =       -17.2293996617
  O         7.7706524924        8.0505620016        6.5743221766
  H         6.9745517029        7.7304152336        6.1075716908
  H         7.3997574570        8.3049612640        7.4375343203
       3
 i =       33, E =       -17.2294164322
  O         7.7760385764        8.0508031397        6.5761942396
  H         6.9799326186        7.7306243464        6.1096736081
  H         7.4047934024        8.3070768273        7.4387770447
       3
 i =       34, E =       -17.2294360301
  O         7.7778895371        8.0513613592        6.5759902045
  H         6.9817493588        7.7353941101        6.1064732737
  H         7.4041184507        8.3144120005        7.4355356653
       3
 i =       35, E =       -17.2295157280
  O         7.7844013211        8.0553706156        6.5725202403
  H         6.9896429474        7.7873052915        6.0678344309
  H         7.3841679557        8.3907764867        7.3987780012
       3
 i =       36, E =       -17.2295748206
  O         7.7816197311        8.0561405604        6.5734679921
  H         6.9907909573        7.7983710292        6.0608779152
  H         7.3779412048        8.4093576889        7.3891060841
       3
 i =       37, E =       -17.2296169452
  O         7.7760109038        8.0558676886        6.5749743969
  H         6.9913170032        7.8165766245        6.0467704367
  H         7.3649682567        8.4378090544        7.3719161845
       3
 i =       38, E =       -17.2296308165
  O         7.7762710618        8.0567565818        6.5750891731
  H         6.9953363045        7.8203233537        6.0420438906
  H         7.3621957812        8.4481841800        7.3653234835
       3
 i =       39, E =       -17.2296476313
  O         7.7771670626        8.0569613404        6.5750559836
  H         7.0035852951        7.8268738871        6.0292293965
  H         7.3548265840        8.4668281069        7.3508779911
       3
 i =       40, E =       -17.2296841934
  O         7.7783214707        8.0567043104        6.5745683106
  H         7.0167389800        7.8219685340        6.0159806013
  H         7.3469763002        8.4765730423        7.3363488336
       3
 i =       41, E =       -17.2296923164
  O         7.7802749344        8.0559727059        6.5723620440
  H         7.0387586537        7.8250145782        5.9819749097
  H         7.3231665530        8.5096614920        7.3028890319
       3
 i =       42, E =       -17.2297219517
  O         7.7798386539        8.0554847835        6.5716165322
  H         7.0447169206        7.8124591760        5.9785881861
  H         7.3154586586        8.5021590768        7.2994264988
       3
 i =       43, E =       -17.2297853265
  O         7.7788893566        8.0540323135        6.5690234110
  H         7.0855745168        7.7592330866        5.9452146091
  H         7.2602148380        8.4934030257        7.2633088806
       3
 i =       44, E =       -17.2298012562
  O         7.7772314104        8.0536452082        6.5692056471
  H         7.1098681030        7.6950651121        5.9480402839
  H         7.2149379459        8.4493045216        7.2572120379
       3
 i =       45, E =       -17.2298201243
  O         7.7769754100        8.0543593202        6.5721611528
  H         7.1043853263        7.6952580441        5.9646569181
  H         7.2196592140        8.4414825646        7.2691170125
       3
 i =       46, E =       -17.2298298418
  O         7.7778881166        8.0552239631        6.5746529417
  H         7.1269473334        7.6801392398        5.9526218975
  H         7.1957964795        8.4527313168        7.2510679034
       3
 i =       47, E =       -17.2298397607
  O         7.7777660630        8.0555007951        6.5745352484
  H         7.1257807283        7.6817503805        5.9532241294
  H         7.1982550003        8.4526031584        7.2514946988
       3
 i =       48, E =       -17.2298474635
  O         7.7775565475        8.0558803589        6.5743060543
  H         7.1327846488        7.6763116772        5.9490529246
  H         7.1910940484        8.4535308985        7.2432834771
       3
 i =       49, E =       -17.2298532410
  O         7.7775881491        8.0560043514        6.5742570258
  H         7.1482490566        7.6650164498        5.9406012409
  H         7.1752810256        8.4569140527        7.2266170039
       3
 i =       50, E =       -17.2298545591
  O         7.7778148843        8.0557390880        6.5741757909
  H         7.1603893822        7.6560610376        5.9347666612
  H         7.1633224240        8.4591586747        7.2139371411
       3
 i =       51, E =       -17.2298562374
  O         7.7779091854        8.0555743216        6.5741387834
  H         7.1625566242        7.6539938614        5.9344813947
  H         7.1617511762        8.4587316834        7.2121024980
       3
 i =       52, E =       -17.2298566606
  O         7.7779040047        8.0555666207        6.5740923424
  H         7.1641543473        7.6518565146        5.9341105096
  H         7.1602279288        8.4581198324        7.2109745848
       3
 i =       53, E =       -17.2298571008
  O         7.7778856630        8.0555836734        6.5740678353
  H         7.1638009824        7.6521288665        5.9343105487
  H         7.1606519318        8.4582011063        7.2113300364
       3
 i =       54, E =       -17.2298571008
  O         7.7778856630        8.0555836734        6.5740678353
  H         7.1638009824        7.6521288665        5.9343105487
  H         7.1606519318        8.4582011063        7.2113300364
