          57
  -94.8058891423000       4.660363097869797E-003 !mtd9
 RU         0.20815515        0.53638766       -0.25964402
 O          0.86647284       -2.63462455       -1.03261041
 O          3.13333560       -3.26701888       -0.04662114
 O         -0.38101667        1.64507422        1.36679468
 O          0.82403204       -0.84920236        1.12898704
 O          1.98304634        1.56813673       -0.21767481
 O         -0.50029174        1.93669967       -1.58738256
 C          1.44374147       -1.50635304       -1.48020136
 C          3.61396561       -2.25090452       -0.58295210
 C         -0.84775206        2.80050129        1.26490753
 C          1.93514183       -0.77334675        1.69937011
 C          2.90433087        1.25823919        0.56367318
 C         -0.94304488        3.04262195       -1.21466416
 C          0.62092735       -0.56500021       -2.15457244
 C          2.82063937       -1.31847948       -1.30559516
 C          5.09373811       -1.97169823       -0.49589165
 C         -1.19372723        3.48403266        2.57665499
 C         -1.11266123        3.51677230        0.09606706
 C          2.22326935       -1.84795284        2.72522716
 C          2.95295612        0.16499588        1.45224820
 C          4.12508550        2.16077071        0.54754581
 C         -1.36140647        3.98878620       -2.32560553
 H         -0.30880929       -0.94943171       -2.57185652
 H          1.13444796        0.15652909       -2.78635290
 H          1.58458760       -3.13278515       -0.52831307
 H          3.28271486       -0.44276854       -1.73182000
 H          5.54265465       -2.13628094       -1.47444520
 H          5.27277753       -0.93943477       -0.20791631
 H          5.55600434       -2.64422933        0.22199935
 H         -2.26474877        3.66682465        2.62063080
 H         -0.90253403        2.84720784        3.40814855
 H         -0.67387238        4.43644721        2.64539070
 H         -1.53263207        4.50428675        0.21152187
 H          2.86474480       -1.47794224        3.51842462
 H          1.28877883       -2.21751441        3.13997951
 H          2.72423888       -2.67399921        2.21949987
 H          3.85530218        0.06242995        2.03712174
 H          4.00383220        2.92026010       -0.22075012
 H          4.23627922        2.64433418        1.51565654
 H          5.02383141        1.58141821        0.34925104
 H         -1.15878843        3.52855454       -3.28883867
 H         -2.42400344        4.20349236       -2.24240757
 H         -0.81112707        4.92285074       -2.24455645
 N         -2.65031540        0.25173243       -0.05811117
 N         -1.70023779       -1.68422813       -0.16231842
 N         -1.55585057       -0.36054275       -0.20709604
 C         -3.62763327       -0.68581473        0.09974613
 C         -3.01392525       -1.96343467        0.03240014
 C         -5.00350727       -0.56878952        0.29598579
 C         -3.74958137       -3.13619457        0.15591901
 C         -5.71983068       -1.73616246        0.41754802
 C         -5.10538497       -2.99501519        0.34862460
 H         -5.46974429        0.40115307        0.34855128
 H         -3.27602641       -4.10351214        0.10358793
 H         -6.78746818       -1.69089034        0.57099291
 H         -5.71873689       -3.87751088        0.45086943
 H         -0.88892462       -2.29224485       -0.29075900
          57
  -94.8058890768000       4.660040091067626E-003 !mtd3
 RU         0.20812071        0.53619258       -0.25940372
 O          0.86564243       -2.63525710       -1.03172332
 O          3.13299629       -3.26787030       -0.04696520
 O         -0.38116289        1.64531264        1.36670387
 O          0.82368635       -0.84925030        1.12952396
 O          1.98307414        1.56782364       -0.21730032
 O         -0.49950709        1.93656839       -1.58750703
 C          1.44285665       -1.50718855       -1.47987866
 C          3.61346501       -2.25185316       -0.58364874
 C         -0.84704531        2.80106017        1.26448404
 C          1.93503884       -0.77383526        1.69950637
 C          2.90415442        1.25805385        0.56434241
 C         -0.94078643        3.04318535       -1.21512757
 C          0.61997176       -0.56589526       -2.15419250
 C          2.81983871       -1.31935994       -1.30583965
 C          5.09340175       -1.97315365       -0.49794855
 C         -1.19319893        3.48497500        2.57599091
 C         -1.11051184        3.51760516        0.09549015
 C          2.22339486       -1.84898291        2.72473635
 C          2.95291623        0.16445082        1.45246264
 C          4.12440924        2.16127186        0.54930830
 C         -1.35706267        3.98993465       -2.32635320
 H         -0.30999264       -0.95023142       -2.57104454
 H          1.13339250        0.15540634       -2.78630235
 H          1.58393264       -3.13338524       -0.52764772
 H          3.28173835       -0.44370300       -1.73236286
 H          5.54193827       -2.14278380       -1.47580347
 H          5.27331356       -0.93972513       -0.21492949
 H          5.55538953       -2.64275848        0.22281333
 H         -2.26383003        3.67029629        2.61859016
 H         -0.90456505        2.84723520        3.40767209
 H         -0.67118596        4.43614995        2.64571752
 H         -1.52937598        4.50562174        0.21068462
 H          1.28899361       -2.21876373        3.13948672
 H          2.72429109       -2.67478234        2.21852692
 H          2.86501140       -1.47934558        3.51799073
 H          3.85535256        0.06166666        2.03715349
 H          5.02325842        1.58274151        0.34908888
 H          4.00225125        2.92232559       -0.21729298
 H          4.23611056        2.64276964        1.51838121
 H         -1.15716106        3.52820672       -3.28943774
 H         -2.41870837        4.20884223       -2.24215501
 H         -0.80306089        4.92193055       -2.24667013
 N         -2.65055789        0.25222944       -0.05864749
 N         -1.70064939       -1.68391284       -0.16103810
 N         -1.55609026       -0.36027628       -0.20662869
 C         -3.62808105       -0.68510627        0.09922322
 C         -3.01448759       -1.96284282        0.03304468
 C         -5.00406780       -0.56779568        0.29449362
 C         -3.75035333       -3.13543373        0.15690830
 C         -5.72060619       -1.73500678        0.41635821
 C         -5.10625939       -2.99397197        0.34868212
 H         -5.47021396        0.40223914        0.34613849
 H         -3.27688132       -4.10284309        0.10553296
 H         -6.78833510       -1.68951190        0.56909249
 H         -5.71976681       -3.87633551        0.45113228
 H         -0.88937924       -2.29209302       -0.28899752
          57
  -94.8058890262000       4.659790577522152E-003 !mtd5
 RU         0.20840236        0.53658908       -0.26053660
 O          0.86583059       -2.63431024       -1.03560323
 O          3.13123432       -3.26828906       -0.04693567
 O         -0.38205911        1.64378311        1.36645614
 O          0.82241558       -0.85015192        1.12777045
 O          1.98340991        1.56802489       -0.21583747
 O         -0.49784217        1.93874993       -1.58750663
 C          1.44416531       -1.50584626       -1.48148797
 C          3.61288515       -2.25184037       -0.58168894
 C         -0.84864959        2.79933586        1.26533407
 C          1.93295922       -0.77494662        1.69932425
 C          2.90363880        1.25755328        0.56655357
 C         -0.93959416        3.04483167       -1.21408034
 C          0.62251180       -0.56356014       -2.15594815
 C          2.82088913       -1.31868952       -1.30488956
 C          5.09267690       -1.97345562       -0.49247465
 C         -1.19682820        3.48112008        2.57740105
 C         -1.11106386        3.51736202        0.09700487
 C          2.21981819       -1.85055826        2.72448065
 C          2.95124532        0.16336955        1.45402378
 C          4.12375944        2.16097491        0.55371793
 C         -1.35459138        3.99319893       -2.32441259
 H         -0.30706063       -0.94714127       -2.57437692
 H          1.13699353        0.15831691       -2.78654637
 H          1.58287675       -3.13316220       -0.53068446
 H          3.28383362       -0.44280041       -1.72980621
 H          5.27258059       -0.93850299       -0.21506234
 H          5.55177596       -2.63934240        0.23360561
 H          5.54432034       -2.14945579       -1.46783176
 H         -0.90776064        2.84280989        3.40849672
 H         -0.67654347        4.43311977        2.64871631
 H         -2.26782223        3.66448089        2.61942149
 H         -1.53049455        4.50503657        0.21306911
 H          2.72239672       -2.67572328        2.21891584
 H          2.85936264       -1.48093980        3.51941715
 H          1.28471100       -2.22120240        3.13687435
 H          3.85293385        0.06013093        2.03978110
 H          5.02392610        1.58214941        0.36055621
 H          4.00500061        2.91898381       -0.21643542
 H          4.23020665        2.64657099        1.52137110
 H         -2.41685989        4.20997237       -2.24245677
 H         -0.80254135        4.92605118       -2.24136151
 H         -1.15149131        3.53384152       -3.28795930
 N         -2.65026399        0.25232892       -0.05924027
 N         -1.70026403       -1.68354923       -0.16546097
 N         -1.55594858       -0.35985304       -0.20978995
 C         -3.62737387       -0.68531528        0.09934223
 C         -3.01370960       -1.96288064        0.03063485
 C         -5.00300152       -0.56847466        0.29741077
 C         -3.74911271       -3.13575484        0.15454501
 C         -5.71909230       -1.73595704        0.41931842
 C         -5.10467609       -2.99474935        0.34903490
 H         -5.46925191        0.40140089        0.35108087
 H         -3.27552922       -4.10300272        0.10119635
 H         -6.78653162       -1.69081977        0.57417310
 H         -5.71785164       -3.87732641        0.45162275
 H         -0.88913139       -2.29161577       -0.29498700
          57
  -94.8058889533000       4.659431123901362E-003 !md4
 RU         0.20784934        0.53638458       -0.25930342
 O          0.86491615       -2.63547466       -1.03176893
 O          3.13174648       -3.27017191       -0.04718973
 O         -0.38100197        1.64579774        1.36675900
 O          0.82407117       -0.84869356        1.12968703
 O          1.98277619        1.56809747       -0.21835964
 O         -0.50021694        1.93651291       -1.58743535
 C          1.44290154       -1.50759621       -1.47945279
 C          3.61287123       -2.25424985       -0.58336319
 C         -0.84589286        2.80192942        1.26452924
 C          1.93543880       -0.77267165        1.69953708
 C          2.90425980        1.25859559        0.56291017
 C         -0.94070895        3.04346224       -1.21512394
 C          0.62053052       -0.56572408       -2.15369661
 C          2.81992238       -1.32071276       -1.30503369
 C          5.09283058       -1.97580969       -0.49669739
 C         -1.19098838        3.48636808        2.57604006
 C         -1.10933161        3.51840042        0.09546565
 C          2.22422012       -1.84716827        2.72534268
 C          2.95310648        0.16569236        1.45186908
 C          4.12501956        2.16110368        0.54599035
 C         -1.35750410        3.98997411       -2.32635480
 H         -0.30937777       -0.94973462       -2.57099394
 H          1.13443405        0.15546729       -2.78556053
 H          1.58276302       -3.13430166       -0.52781378
 H          3.28260832       -0.44518968       -1.73098702
 H          5.55763064       -2.65966700        0.20875350
 H          5.53913554       -2.12270738       -1.47918910
 H          5.27148663       -0.94840594       -0.19133337
 H         -2.26167093        3.67121738        2.61963499
 H         -0.90127833        2.84914224        3.40774489
 H         -0.66933678        4.43781125        2.64477051
 H         -1.52746799        4.50673142        0.21061810
 H          1.28991198       -2.21782688        3.13951068
 H          2.72644690       -2.67260015        2.21988212
 H          2.86479426       -1.47650622        3.51896660
 H          3.85557577        0.06338190        2.03662305
 H          5.02278522        1.58227427        0.34168397
 H          4.00106446        2.92355411       -0.21893374
 H          4.24021714        2.64071233        1.51557484
 H         -1.15598731        3.52895722       -3.28944408
 H         -2.41965264        4.20685607       -2.24303305
 H         -0.80533669        4.92296745       -2.24579261
 N         -2.65074969        0.25210132       -0.05846215
 N         -1.70074885       -1.68400172       -0.16065460
 N         -1.55624451       -0.36037058       -0.20632922
 C         -3.62824644       -0.68526546        0.09940132
 C         -3.01458486       -1.96297635        0.03337142
 C         -5.00426762       -0.56802362        0.29448870
 C         -3.75039135       -3.13560444        0.15724965
 C         -5.72075402       -1.73526672        0.41633204
 C         -5.10632576       -2.99420569        0.34885672
 H         -5.47048868        0.40198316        0.34598354
 H         -3.27685026       -4.10298706        0.10601548
 H         -6.78851047       -1.68982442        0.56889708
 H         -5.71980492       -3.87658943        0.45129961
 H         -0.88945885       -2.29215919       -0.28860459
          57
  -94.8058889510000       4.659419783575230E-003 !md7
 RU         0.20768136        0.53671478       -0.25912830
 O          0.86637023       -2.63462115       -1.03209367
 O          3.13285313       -3.26909777       -0.04672214
 O         -0.38274218        1.64546352        1.36682047
 O          0.82375433       -0.84844606        1.12984428
 O          1.98237155        1.56879643       -0.21729966
 O         -0.50013606        1.93687022       -1.58736397
 C          1.44430536       -1.50650162       -1.47923228
 C          3.61409297       -2.25308523       -0.58264912
 C         -0.84853934        2.80120791        1.26456360
 C          1.93508160       -0.77261414        1.69977661
 C          2.90408441        1.25873367        0.56346371
 C         -0.94116964        3.04362530       -1.21507832
 C          0.62202452       -0.56464487       -2.15359579
 C          2.82124250       -1.31942689       -1.30425217
 C          5.09414040       -1.97512495       -0.49611607
 C         -1.19542435        3.48496471        2.57595638
 C         -1.11127918        3.51798225        0.09550736
 C          2.22369721       -1.84722670        2.72550093
 C          2.95295517        0.16554309        1.45208049
 C          4.12514741        2.16082677        0.54632486
 C         -1.35664092        3.99060879       -2.32640746
 H         -0.30751516       -0.94878456       -2.57159666
 H          1.13608425        0.15692518       -2.78490267
 H          1.58410436       -3.13336672       -0.52785773
 H          3.28393536       -0.44379567       -1.72996307
 H          5.54111442       -2.12894196       -1.47727757
 H          5.27362173       -0.94597567       -0.19729528
 H          5.55778680       -2.65505370        0.21389083
 H         -2.26566474        3.67282494        2.61692596
 H         -0.90958057        2.84601705        3.40767076
 H         -0.67124367        4.43484741        2.64718222
 H         -1.52998109        4.50607524        0.21063548
 H          2.86436158       -1.47670960        3.51912250
 H          1.28932694       -2.21771971        3.13967933
 H          2.72576019       -2.67273485        2.21999053
 H          3.85558936        0.06283196        2.03649920
 H          4.24313109        2.63752627        1.51699906
 H          5.02205446        1.58204439        0.33802620
 H          3.99974859        2.92546379       -0.21618273
 H         -0.80106011        4.92172093       -2.24731345
 H         -1.15790130        3.52826067       -3.28943451
 H         -2.41787211        4.21130216       -2.24176474
 N         -2.65067807        0.25139109       -0.05796000
 N         -1.70041348       -1.68444092       -0.16285617
 N         -1.55614489       -0.36072151       -0.20710448
 C         -3.62792571       -0.68630585        0.09945448
 C         -3.01410223       -1.96384438        0.03160194
 C         -5.00381423       -0.56947475        0.29572111
 C         -3.74968227       -3.13671311        0.15457427
 C         -5.72004801       -1.73695348        0.41679208
 C         -5.10549920       -2.99572422        0.34732847
 H         -5.47011680        0.40041196        0.34872004
 H         -3.27607054       -4.10398137        0.10183938
 H         -6.78768559       -1.69183572        0.57028635
 H         -5.71878551       -3.87831540        0.44915327
 H         -0.88901332       -2.29231236       -0.29149787
          57
  -94.8058889199000       4.659266445243729E-003 !md7
 RU         0.20840794        0.53559512       -0.26067290
 O          0.86056425       -2.63644755       -1.03531088
 O          3.12511750       -3.27285293       -0.04738390
 O         -0.37831458        1.64506992        1.36611980
 O          0.82078140       -0.85175383        1.12777911
 O          1.98501722        1.56430889       -0.21723478
 O         -0.49601371        1.93836049       -1.58792616
 C          1.43995159       -1.50885085       -1.48179301
 C          3.60795241       -2.25701479       -0.58233809
 C         -0.83834614        2.80319320        1.26460556
 C          1.93132506       -0.77751789        1.69948366
 C          2.90436442        1.25354688        0.56607810
 C         -0.93215479        3.04679696       -1.21489107
 C          0.61926214       -0.56570717       -2.15617084
 C          2.81700528       -1.32318456       -1.30568680
 C          5.08796115       -1.97991035       -0.49275461
 C         -1.18070281        3.48815420        2.57656509
 C         -1.09866172        3.52159092        0.09601583
 C          2.21717930       -1.85339056        2.72464564
 C          2.95038996        0.15996956        1.45435027
 C          4.12549249        2.15562003        0.55328060
 C         -1.34561565        3.99548376       -2.32551413
 H         -0.31104268       -0.94810842       -2.57401871
 H          1.13440729        0.15522013       -2.78729696
 H          1.57751129       -3.13583274       -0.53036741
 H          3.28084836       -0.44789748       -1.73087267
 H          5.54808117       -2.65337095        0.22564258
 H          5.53830662       -2.14472538       -1.47061557
 H          5.26792293       -0.94801096       -0.20404767
 H         -2.25097661        3.67534470        2.62111180
 H         -0.89178979        2.85009181        3.40791700
 H         -0.65692066        4.43845395        2.64512530
 H         -1.51268707        4.51157046        0.21182092
 H          2.85806289       -1.48478030        3.51896842
 H          1.28181373       -2.22241281        3.13789127
 H          2.71788742       -2.67949793        2.21876484
 H          3.85165469        0.05637523        2.04070706
 H          4.23355615        2.63982622        1.52144197
 H          5.02471954        1.57587563        0.35841283
 H          4.00698208        2.91468504       -0.21586875
 H         -1.14689508        3.53387561       -3.28890232
 H         -2.40670484        4.21718795       -2.24133927
 H         -0.78913258        4.92593658       -2.24507295
 N         -2.65067606        0.25559920       -0.05754637
 N         -1.70363793       -1.68165882       -0.16457110
 N         -1.55732715       -0.35817379       -0.20847130
 C         -3.62919534       -0.68060511        0.10085272
 C         -3.01747237       -1.95908143        0.03164398
 C         -5.00463572       -0.56174518        0.29907117
 C         -3.75467800       -3.13087698        0.15515355
 C         -5.72248869       -1.72817549        0.42065403
 C         -5.10999943       -2.98787737        0.34982417
 H         -5.46937885        0.40882426        0.35318766
 H         -3.28261165       -4.09883841        0.10141398
 H         -6.78983915       -1.68148505        0.57568184
 H         -5.72450707       -3.86956130        0.45217071
 H         -0.89343932       -2.29093098       -0.29429895
          57
  -94.8058888916000       4.659126916713606E-003 !md8
 RU         0.20827973        0.53585650       -0.25945343
 O          0.86496537       -2.63542649       -1.03316094
 O          3.13135787       -3.26832498       -0.04752540
 O         -0.38032382        1.64530732        1.36666365
 O          0.82379294       -0.84976478        1.12931694
 O          1.98345132        1.56712684       -0.21769022
 O         -0.49965437        1.93612748       -1.58750252
 C          1.44226260       -1.50721127       -1.48055236
 C          3.61223300       -2.25181085       -0.58305550
 C         -0.84527401        2.80141562        1.26438157
 C          1.93515426       -0.77445219        1.69928371
 C          2.90476528        1.25690688        0.56351837
 C         -0.94048548        3.04294850       -1.21517722
 C          0.61976566       -0.56553902       -2.15476742
 C          2.81924703       -1.31935132       -1.30583359
 C          5.09191827       -1.97275550       -0.49485564
 C         -1.19000381        3.48602807        2.57593001
 C         -1.10904117        3.51786932        0.09538695
 C          2.22345117       -1.84954314        2.72456929
 C          2.95324446        0.16354029        1.45193709
 C          4.12521819        2.15982697        0.54807284
 C         -1.35742041        3.98927900       -2.32651446
 H         -0.31027410       -0.94939680       -2.57190438
 H          1.13345195        0.15598285       -2.78640596
 H          1.58338443       -3.13376035       -0.52908923
 H          3.28132544       -0.44356145       -1.73186339
 H          5.55197995       -2.63879022        0.23061372
 H          5.54298925       -2.14800031       -1.47075778
 H          5.27150449       -0.93772846       -0.21706850
 H         -0.89868908        2.84959735        3.40767712
 H         -0.66971358        4.43827251        2.64373101
 H         -2.26092242        3.66929138        2.62036285
 H         -1.52722129        4.50616378        0.21060839
 H          2.72408179       -2.67551981        2.21838223
 H          2.86528149       -1.47997219        3.51767987
 H          1.28905166       -2.21909629        3.13950359
 H          3.85570224        0.06059719        2.03656600
 H          4.00829451        2.91362520       -0.22648654
 H          4.22944521        2.65093341        1.51322019
 H          5.02574796        1.57979111        0.36038178
 H         -0.80090888        4.91998761       -2.24930640
 H         -1.16086141        3.52593399       -3.28950560
 H         -2.41829991        4.21090176       -2.24001685
 N         -2.65004542        0.25271162       -0.05705818
 N         -1.70143777       -1.68389449       -0.16220269
 N         -1.55607130       -0.36031048       -0.20645097
 C         -3.62806879       -0.68415277        0.10053426
 C         -3.01534512       -1.96221322        0.03247712
 C         -5.00379723       -0.56610019        0.29709688
 C         -3.75195892       -3.13441718        0.15558906
 C         -5.72105280       -1.73294472        0.41822910
 C         -5.10762031       -2.99224931        0.34858161
 H         -5.46920517        0.40420742        0.35025887
 H         -3.27923956       -4.10211612        0.10271610
 H         -6.78862656       -1.68688643        0.57189936
 H         -5.72167264       -3.87429328        0.45048739
 H         -0.89081006       -2.29269989       -0.29119571
          57
  -94.8058888698000       4.659019438170189E-003 !mtd1
 RU         0.20832960        0.53638801       -0.26003585
 O          0.86287133       -2.63505268       -1.03444142
 O          3.12773103       -3.26939683       -0.04582444
 O         -0.38001560        1.64488162        1.36683382
 O          0.82197649       -0.85033024        1.12845782
 O          1.98441123        1.56605451       -0.21703544
 O         -0.49730683        1.93869833       -1.58716771
 C          1.44157045       -1.50720318       -1.48129701
 C          3.61007506       -2.25371477       -0.58158388
 C         -0.84406931        2.80141791        1.26546376
 C          1.93303002       -0.77609683        1.69913568
 C          2.90523503        1.25448553        0.56419716
 C         -0.93635574        3.04594373       -1.21397860
 C          0.62026009       -0.56464156       -2.15566825
 C          2.81859409       -1.32082429       -1.30554672
 C          5.09014989       -1.97677644       -0.49295646
 C         -1.19008454        3.48452700        2.57742274
 C         -1.10565694        3.51953562        0.09699358
 C          2.21941311       -1.85123375        2.72490229
 C          2.95236420        0.16067413        1.45215799
 C          4.12679664        2.15592838        0.54930636
 C         -1.35047563        3.99446815       -2.32449863
 H         -0.30987820       -0.94757338       -2.57340883
 H          1.13490866        0.15661182       -2.78682790
 H          1.58007396       -3.13379748       -0.52929609
 H          3.28185897       -0.44562518       -1.73150595
 H          5.54291870       -2.16660329       -1.46527139
 H          5.27201047       -0.93874340       -0.22875482
 H          5.54683348       -2.63454237        0.24202873
 H         -0.66801731        4.43561294        2.64781555
 H         -2.26071661        3.66987488        2.62011089
 H         -0.90158284        2.84616901        3.40867692
 H         -1.52279018        4.50820203        0.21289495
 H          1.28431909       -2.21919631        3.13969803
 H          2.71889912       -2.67815070        2.21912698
 H          2.86156614       -1.48230918        3.51804581
 H          3.85464591        0.05644785        2.03680623
 H          4.00882358        2.91310892       -0.22178191
 H          4.23461253        2.64266187        1.51623588
 H          5.02590486        1.57535508        0.35646587
 H         -2.41221240        4.21352241       -2.24169847
 H         -0.79638640        4.92620520       -2.24254198
 H         -1.14922781        3.53408317       -3.28794531
 N         -2.65070001        0.25394569       -0.05723253
 N         -1.70188746       -1.68244736       -0.16492019
 N         -1.55674340       -0.35877433       -0.20806796
 C         -3.62842998       -0.68323723        0.10034406
 C         -3.01553203       -1.96111927        0.03063590
 C         -5.00403908       -0.56576759        0.29818813
 C         -3.75169651       -3.13366737        0.15312868
 C         -5.72087136       -1.73293027        0.41881519
 C         -5.10722278       -2.99203150        0.34738615
 H         -5.46972821        0.40433142        0.35266443
 H         -3.27869145       -4.10115110        0.09892188
 H         -6.78832547       -1.68729296        0.57342101
 H         -5.72096236       -3.87434256        0.44889595
 H         -0.89098994       -2.29083446       -0.29462915
          57
  -94.8058888672000       4.659006619778373E-003 !mtd8
 RU         0.20830849        0.53693111       -0.25963538
 O          0.86776800       -2.63374887       -1.03270142
 O          3.13417710       -3.26719680       -0.04692579
 O         -0.38204524        1.64483152        1.36690365
 O          0.82658095       -0.84739784        1.12919310
 O          1.98193030        1.57089102       -0.21902903
 O         -0.50300122        1.93589189       -1.58727720
 C          1.44527353       -1.50541709       -1.47992020
 C          3.61516299       -2.25102457       -0.58280034
 C         -0.85167056        2.79909853        1.26512647
 C          1.93774377       -0.76968041        1.69920534
 C          2.90401129        1.26244440        0.56193128
 C         -0.94893749        3.04049388       -1.21443967
 C          0.62268704       -0.56398117       -2.15444736
 C          2.82215157       -1.31782698       -1.30482426
 C          5.09495732       -1.97206965       -0.49523096
 C         -1.19773808        3.48223529        2.57704830
 C         -1.11938670        3.51432366        0.09630438
 C          2.22762137       -1.84343512        2.72547287
 C          2.95425887        0.16984164        1.45120661
 C          4.12388034        2.16614433        0.54432370
 C         -1.37079710        3.98522927       -2.32528125
 H         -0.30680649       -0.94839700       -2.57228812
 H          1.13641342        0.15790279       -2.78566231
 H          1.58580580       -3.13220666       -0.52853630
 H          3.28460150       -0.44205635       -1.73051700
 H          5.55871234       -2.65240462        0.21429465
 H          5.54259016       -2.12438968       -1.47630252
 H          5.27343192       -0.94312298       -0.19511057
 H         -0.68016628        4.43596166        2.64486196
 H         -2.26915394        3.66236544        2.62224254
 H         -0.90397055        2.84640180        3.40839984
 H         -1.54208583        4.50066567        0.21181482
 H          2.87031258       -1.47271011        3.51734239
 H          1.29380848       -2.21272517        3.14200434
 H          2.72781209       -2.66991538        2.21967294
 H          3.85692658        0.06882463        2.03586855
 H          3.99883214        2.92830263       -0.22071461
 H          4.23905926        2.64606691        1.51375320
 H          5.02209319        1.58810768        0.33972899
 H         -2.43386928        4.19721512       -2.24118087
 H         -0.82286768        4.92073762       -2.24498425
 H         -1.16782739        3.52526731       -3.28857047
 N         -2.64977153        0.24965303       -0.05939779
 N         -1.69812252       -1.68574286       -0.16035991
 N         -1.55472655       -0.36202609       -0.20685743
 C         -3.62644182       -0.68843627        0.09903723
 C         -3.01171150       -1.96568932        0.03381923
 C         -5.00254798       -0.57219667        0.29414042
 C         -3.74654113       -3.13882084        0.15879892
 C         -5.71804508       -1.73992610        0.41702059
 C         -5.10255380       -2.99840179        0.35052455
 H         -5.46956638        0.39746723        0.34487717
 H         -3.27219398       -4.10584761        0.10831130
 H         -6.78582547       -1.69525940        0.56964380
 H         -5.71526663       -3.88121393        0.45385897
 H         -0.88605723       -2.29285678       -0.28853167
          57
  -94.8058888632000       4.658986899271392E-003 !mtd9
 RU         0.20843230        0.53539504       -0.26000673
 O          0.85967314       -2.63738159       -1.03148294
 O          3.12525140       -3.27307783       -0.04539300
 O         -0.37610509        1.64659264        1.36638872
 O          0.82375003       -0.84932080        1.12973824
 O          1.98469152        1.56492015       -0.22144405
 O         -0.49931624        1.93604157       -1.58775873
 C          1.43880874       -1.51049285       -1.48019444
 C          3.60770730       -2.25826067       -0.58258417
 C         -0.83782877        2.80400733        1.26431590
 C          1.93492944       -0.77311186        1.69994015
 C          2.90570924        1.25569579        0.56052334
 C         -0.93668256        3.04418415       -1.21531796
 C          0.61743296       -0.56797200       -2.15464682
 C          2.81611156       -1.32504770       -1.30605548
 C          5.08801937       -1.98180731       -0.49602739
 C         -1.17807799        3.49037966        2.57607328
 C         -1.10153926        3.52042348        0.09528303
 C          2.22261297       -1.84652264        2.72720097
 C          2.95332156        0.16418359        1.45124057
 C          4.12693523        2.15756628        0.54316745
 C         -1.35366472        3.99086796       -2.32633683
 H         -0.31337035       -0.95074331       -2.57106890
 H          1.13195796        0.15214856       -2.78722541
 H          1.57698790       -3.13614361       -0.52651435
 H          3.27976305       -0.45049067       -1.73294298
 H          5.26875894       -0.95090978       -0.20418571
 H          5.54984541       -2.65765003        0.21903266
 H          5.53586467       -2.14318599       -1.47559583
 H         -2.24752268        3.68195404        2.62043733
 H         -0.89163441        2.85135905        3.40753390
 H         -0.65040684        4.43853734        2.64450164
 H         -1.51685223        4.50992903        0.21057254
 H          2.86511998       -1.47596376        3.51934400
 H          1.28795639       -2.21428524        3.14317971
 H          2.72215627       -2.67401541        2.22247683
 H          3.85553025        0.06211672        2.03642078
 H          5.02542783        1.57739634        0.34615396
 H          4.00629560        2.91576155       -0.22650568
 H          4.23810200        2.64281546        1.51044392
 H         -1.15873792        3.52718255       -3.28949909
 H         -2.41422096        4.21367393       -2.23871188
 H         -0.79607435        4.92098849       -2.24983213
 N         -2.65045180        0.25497137       -0.05580734
 N         -1.70318358       -1.68234623       -0.16029651
 N         -1.55689575       -0.35889465       -0.20488676
 C         -3.62915513       -0.68119491        0.10174341
 C         -3.01729790       -1.95968032        0.03408033
 C         -5.00492364       -0.56229380        0.29762504
 C         -3.75464765       -3.13145407        0.15690466
 C         -5.72295715       -1.72869505        0.41838706
 C         -5.11030959       -2.98841420        0.34915044
 H         -5.46979595        0.40828636        0.35043803
 H         -3.28243319       -4.09941287        0.10431402
 H         -6.79059618       -1.68196916        0.57138785
 H         -5.72498910       -3.87007207        0.45064742
 H         -0.89280679       -2.29157764       -0.28931537
          57
  -94.8058888409000       4.658876958983585E-003 !md8
 RU         0.20826813        0.53635344       -0.26002807
 O          0.86661840       -2.63378344       -1.03404186
 O          3.13242463       -3.26592863       -0.04599475
 O         -0.38145837        1.64416162        1.36680981
 O          0.82355073       -0.84961198        1.12849150
 O          1.98305327        1.56823537       -0.21682870
 O         -0.50011929        1.93718129       -1.58726306
 C          1.44415293       -1.50545340       -1.48111037
 C          3.61365116       -2.24982208       -0.58195666
 C         -0.84799564        2.79970605        1.26533783
 C          1.93470482       -0.77440693        1.69882171
 C          2.90437453        1.25753526        0.56415505
 C         -0.94291059        3.04295294       -1.21410533
 C          0.62183738       -0.56388124       -2.15565160
 C          2.82102598       -1.31763612       -1.30557139
 C          5.09355388       -1.97175758       -0.49414145
 C         -1.19374225        3.48287699        2.57733495
 C         -1.11255998        3.51656892        0.09678999
 C          2.22241949       -1.84934476        2.72442997
 C          2.95302749        0.16342695        1.45169348
 C          4.12468894        2.16065723        0.54958038
 C         -1.36109837        3.98961653       -2.32469330
 H         -0.30777762       -0.94794723       -2.57351517
 H          1.13572821        0.15800235       -2.78671914
 H          1.58444255       -3.13181218       -0.52908197
 H          3.28335754       -0.44201480       -1.73168263
 H          5.55093183       -2.62834276        0.24148172
 H          5.54611295       -2.16258716       -1.46637707
 H          5.27488781       -0.93326422       -0.23136327
 H         -0.90611543        2.84405512        3.40853679
 H         -0.67043705        4.43328325        2.64801550
 H         -2.26411977        3.66962810        2.61982022
 H         -1.53227586        4.50414834        0.21263861
 H          2.72362667       -2.67523666        2.21868341
 H          2.86351255       -1.47951928        3.51801964
 H          1.28774647       -2.21904653        3.13863581
 H          3.85558053        0.06001010        2.03606401
 H          4.22974568        2.64965726        1.51569522
 H          5.02509245        1.58109090        0.35985215
 H          4.00701930        2.91609928       -0.22326241
 H         -0.80657999        4.92141687       -2.24622705
 H         -1.16313209        3.52769301       -3.28808354
 H         -2.42248786        4.20895539       -2.23849794
 N         -2.65004794        0.25177269       -0.05806437
 N         -1.70037210       -1.68428340       -0.16413026
 N         -1.55579442       -0.36059631       -0.20824595
 C         -3.62738945       -0.68569872        0.10003602
 C         -3.01395567       -1.96338708        0.03147747
 C         -5.00308305       -0.56852526        0.29745775
 C         -3.74975208       -3.13607673        0.15485538
 C         -5.71952996       -1.73582838        0.41893041
 C         -5.10537005       -2.99475237        0.34876169
 H         -5.46907017        0.40148379        0.35099383
 H         -3.27644932       -4.10346785        0.10158737
 H         -6.78703233       -1.69045709        0.57328919
 H         -5.71881472       -3.87719085        0.45094910
 H         -0.88916379       -2.29231111       -0.29320586
          57
  -94.8058888193000       4.658770472201157E-003 !md5
 RU         0.20853340        0.53545881       -0.26060481
 O          0.86681558       -2.63435267       -1.03491873
 O          3.13363257       -3.26507886       -0.04733752
 O         -0.38054389        1.64281567        1.36678327
 O          0.82273397       -0.85136315        1.12755022
 O          1.98343815        1.56709061       -0.21611178
 O         -0.49878293        1.93733722       -1.58730188
 C          1.44367384       -1.50577282       -1.48211809
 C          3.61381949       -2.24830684       -0.58286900
 C         -0.84623696        2.79877580        1.26578645
 C          1.93338711       -0.77617442        1.69890912
 C          2.90371150        1.25656261        0.56617612
 C         -0.94104940        3.04311725       -1.21358862
 C          0.62070795       -0.56463455       -2.15653871
 C          2.82039338       -1.31692360       -1.30670554
 C          5.09325162       -1.96784134       -0.49408092
 C         -1.19180776        3.48138335        2.57811955
 C         -1.11043801        3.51623619        0.09755149
 C          2.22049396       -1.85178041        2.72399312
 C          2.95156246        0.16221036        1.45345352
 C          4.12381627        2.16001753        0.55347876
 C         -1.35906810        3.99043024       -2.32368975
 H         -0.30896752       -0.94920144       -2.57382161
 H          1.13400818        0.15727514       -2.78805066
 H          1.58491191       -3.13201438       -0.53014362
 H          3.28197927       -0.44081624       -1.73265371
 H          5.55284617       -2.63018279        0.23497293
 H          5.54549639       -2.14758259       -1.46852965
 H          5.27193167       -0.93148503       -0.22108418
 H         -2.26330115        3.66124978        2.62368961
 H         -0.89780581        2.84519380        3.40914175
 H         -0.67444391        4.43521361        2.64616405
 H         -1.52968221        4.50397094        0.21380995
 H          2.86116470       -1.48249885        3.51817674
 H          1.28559289       -2.22175235        3.13745505
 H          2.72198341       -2.67731924        2.21793814
 H          3.85337348        0.05898683        2.03901453
 H          4.00536627        2.91784674       -0.21689661
 H          4.22987262        2.64584819        1.52106738
 H          5.02408796        1.58115629        0.36086694
 H         -0.80873843        4.92438686       -2.24160764
 H         -1.15629441        3.53110239       -3.28733065
 H         -2.42168594        4.20512575       -2.24050172
 N         -2.64983074        0.25266625       -0.06049830
 N         -1.70112910       -1.68404371       -0.16314482
 N         -1.55585215       -0.36049606       -0.20925405
 C         -3.62773954       -0.68403635        0.09864564
 C         -3.01495762       -1.96215820        0.03241745
 C         -5.00343918       -0.56574104        0.29529415
 C         -3.75143264       -3.13421541        0.15770827
 C         -5.72057469       -1.73243833        0.41855727
 C         -5.10704837       -2.99180210        0.35092309
 H         -5.46890144        0.40462478        0.34691535
 H         -3.27864926       -4.10196762        0.10644688
 H         -6.78810931       -1.68619863        0.57242977
 H         -5.72097979       -3.87372714        0.45460883
 H         -0.89033000       -2.29274171       -0.29117275
          57
  -94.8058888064000       4.658706877150486E-003 !md5
 RU         0.20833478        0.53722895       -0.25895240
 O          0.86818632       -2.63423181       -1.03052034
 O          3.13562375       -3.26618598       -0.04593442
 O         -0.38213720        1.64615712        1.36684251
 O          0.82650092       -0.84632167        1.13072304
 O          1.98235747        1.57058094       -0.21942304
 O         -0.50274592        1.93545587       -1.58747488
 C          1.44497094       -1.50596952       -1.47884732
 C          3.61584493       -2.25040061       -0.58318607
 C         -0.85354970        2.79961175        1.26425719
 C          1.93792024       -0.76876824        1.70024788
 C          2.90466592        1.26215818        0.56127588
 C         -0.94925123        3.04010812       -1.21544654
 C          0.62157335       -0.56512212       -2.15323177
 C          2.82189374       -1.31784557       -1.30503343
 C          5.09577498       -1.97134719       -0.49811298
 C         -1.20202367        3.48265199        2.57558947
 C         -1.12111842        3.51421719        0.09498946
 C          2.22770255       -1.84181615        2.72728525
 C          2.95481541        0.17006439        1.45117543
 C          4.12514385        2.16501815        0.54243455
 C         -1.37035231        3.98430655       -2.32702446
 H         -0.30809390       -0.95006269       -2.57021395
 H          1.13463828        0.15641218       -2.78537778
 H          1.58662828       -3.13196474       -0.52623204
 H          3.28369649       -0.44222284       -1.73173122
 H          5.56114689       -2.65291915        0.20915624
 H          5.54147861       -2.12140951       -1.48040830
 H          5.27451781       -0.94296386       -0.19620345
 H         -2.27366137        3.66184631        2.61920115
 H         -0.90887776        2.84720814        3.40744817
 H         -0.68539136        4.43684623        2.64399492
 H         -1.54491452        4.50016201        0.20985477
 H          1.29374441       -2.21285462        3.14198288
 H          2.73076081       -2.66734170        2.22282844
 H          2.86793975       -1.46954992        3.52039346
 H          3.85771477        0.06888142        2.03546207
 H          3.99836042        2.92948112       -0.22000930
 H          4.24415077        2.64185600        1.51289497
 H          5.02208306        1.58669076        0.33301004
 H         -2.43386419        4.19482098       -2.24477543
 H         -0.82385165        4.92055949       -2.24579173
 H         -1.16513746        3.52459172       -3.28995728
 N         -2.64985851        0.24953324       -0.05685804
 N         -1.69776069       -1.68545510       -0.16060942
 N         -1.55468035       -0.36165280       -0.20526015
 C         -3.62633275       -0.68901590        0.10027271
 C         -3.01129865       -1.96599759        0.03310676
 C         -5.00248467       -0.57344497        0.29541835
 C         -3.74585548       -3.13954307        0.15563779
 C         -5.71773423       -1.74158242        0.41590684
 C         -5.10196939       -2.99979497        0.34712090
 H         -5.46974730        0.39600576        0.34790548
 H         -3.27125867       -4.10634492        0.10335335
 H         -6.78555791       -1.69744510        0.56837638
 H         -5.71454308       -3.88293904        0.44839738
 H         -0.88578040       -2.29265954       -0.28901376
          57
  -94.8058887757000       4.658555534108743E-003 !mtd5
 RU         0.20832943        0.53657707       -0.25924163
 O          0.86838776       -2.63397566       -1.03254834
 O          3.13531282       -3.26438697       -0.04649439
 O         -0.38241100        1.64476579        1.36696966
 O          0.82510504       -0.84850439        1.12950166
 O          1.98249396        1.56956896       -0.21720765
 O         -0.50133013        1.93604668       -1.58722776
 C          1.44470341       -1.50533033       -1.48026761
 C          3.61537443       -2.24771610       -0.58251651
 C         -0.85175219        2.79910038        1.26478850
 C          1.93673071       -0.77277359        1.69889074
 C          2.90448104        1.25955841        0.56326103
 C         -0.94591768        3.04132254       -1.21476334
 C          0.62130774       -0.56451470       -2.15454496
 C          2.82152123       -1.31626067       -1.30563020
 C          5.09499563       -1.96811820       -0.49514645
 C         -1.20103830        3.48149422        2.57626538
 C         -1.11698634        3.51513449        0.09587420
 C          2.22598391       -1.84793662        2.72382667
 C          2.95426351        0.16573125        1.45109551
 C          4.12437945        2.16323011        0.54760830
 C         -1.36530325        3.98675947       -2.32593260
 H         -0.30835124       -0.94934000       -2.57163830
 H          1.13427436        0.15745006       -2.78625924
 H          1.58721091       -3.13146572       -0.52824631
 H          3.28274066       -0.44021105       -1.73205350
 H          5.27527023       -0.92936337       -0.23281515
 H          5.55324516       -2.62393173        0.24057772
 H          5.54749251       -2.15882146       -1.46739449
 H         -2.27279557        3.66030201        2.61926289
 H         -0.90830102        2.84571268        3.40802658
 H         -0.68477453        4.43583477        2.64539765
 H         -1.53878923        4.50188330        0.21117028
 H          2.86981601       -1.47894591        3.51556619
 H          1.29204693       -2.21651040        3.14067624
 H          2.72470139       -2.67449307        2.21667733
 H          3.85727437        0.06295549        2.03487124
 H          5.02504516        1.58385409        0.35858226
 H          4.00636428        2.91773244       -0.22609029
 H          4.22919449        2.65340636        1.51314695
 H         -0.81711331        4.92200185       -2.24439094
 H         -1.16101562        3.52703960       -3.28905789
 H         -2.42842979        4.19915921       -2.24351175
 N         -2.64963082        0.25056005       -0.05702275
 N         -1.69910299       -1.68511399       -0.16288862
 N         -1.55505482       -0.36136571       -0.20671238
 C         -3.62667928       -0.68733638        0.10032607
 C         -3.01270859       -1.96476560        0.03180738
 C         -5.00253430       -0.57071878        0.29692579
 C         -3.74816653       -3.13775631        0.15430634
 C         -5.71864476       -1.73831885        0.41750896
 C         -5.10397719       -2.99698729        0.34729189
 H         -5.46888011        0.39911692        0.35049405
 H         -3.27448101       -4.10495699        0.10101744
 H         -6.78626572       -1.69337429        0.57115858
 H         -5.71717832       -3.87968539        0.44868558
 H         -0.88751478       -2.29268747       -0.29187511
          57
  -94.8058887638000       4.658496871534726E-003 !mtd10
 RU         0.20824811        0.53621164       -0.25924422
 O          0.86294019       -2.63626530       -1.03014950
 O          3.12926059       -3.27040820       -0.04454559
 O         -0.37814522        1.64637354        1.36718511
 O          0.82703223       -0.84713698        1.13031720
 O          1.98312542        1.56816658       -0.22296604
 O         -0.50316927        1.93491446       -1.58709314
 C          1.44123105       -1.50898545       -1.47898891
 C          3.61092252       -2.25554602       -0.58226765
 C         -0.84450937        2.80191060        1.26509164
 C          1.93878778       -0.76923439        1.69913162
 C          2.90601932        1.25980011        0.55706450
 C         -0.94460386        3.04142900       -1.21459017
 C          0.61889457       -0.56718798       -2.15341552
 C          2.81846504       -1.32278111       -1.30548590
 C          5.09108018       -1.97814408       -0.49591017
 C         -1.18742748        3.48693261        2.57684805
 C         -1.11128428        3.51709301        0.09599544
 C          2.22868547       -1.84098828        2.72749831
 C          2.95609269        0.16868757        1.44816583
 C          4.12694790        2.16199861        0.53622117
 C         -1.36475341        3.98673686       -2.32558657
 H         -0.31145414       -0.95103959       -2.56988540
 H          1.13274625        0.15329980       -2.78613421
 H          1.58065981       -3.13479232       -0.52569420
 H          3.28152409       -0.44814762       -1.73284062
 H          5.53940828       -2.14351640       -1.47459171
 H          5.27151781       -0.94606065       -0.20816007
 H          5.55275310       -2.65110289        0.22196858
 H         -0.66492056        4.43798313        2.64457852
 H         -2.25788944        3.67262773        2.62189968
 H         -0.89695903        2.84974573        3.40832162
 H         -1.53050475        4.50495272        0.21124361
 H          1.29484214       -2.20970910        3.14443604
 H          2.72929207       -2.66830630        2.22353148
 H          2.87096264       -1.46848529        3.51888094
 H          3.85939672        0.06761066        2.03182600
 H          4.00208807        2.92258422       -0.23041399
 H          4.24364144        2.64400467        1.50443544
 H          5.02427555        1.58242888        0.33213240
 H         -0.81259197        4.91994822       -2.24745627
 H         -1.16576014        3.52487714       -3.28879146
 H         -2.42670745        4.20343994       -2.23949646
 N         -2.65002566        0.25203663       -0.05634750
 N         -1.70058425       -1.68435867       -0.15807147
 N         -1.55563518       -0.36079778       -0.20368352
 C         -3.62792321       -0.68501897        0.10085862
 C         -3.01464188       -1.96291988        0.03502894
 C         -5.00406534       -0.56738785        0.29486510
 C         -3.75090826       -3.13534748        0.15806313
 C         -5.72103229       -1.73443392        0.41577476
 C         -5.10696263       -2.99356051        0.34851804
 H         -5.47004078        0.40274710        0.34616672
 H         -3.27761796       -4.10285887        0.10697292
 H         -6.78891546       -1.68868147        0.56735922
 H         -5.72082626       -3.87576936        0.45015537
 H         -0.88946548       -2.29274006       -0.28626932
          57
  -94.8058886891000       4.658128645179173E-003 !mtd12
 RU         0.20772240        0.53720779       -0.25886578
 O          0.86881458       -2.63391979       -1.03148509
 O          3.13650932       -3.26689773       -0.04728739
 O         -0.38434388        1.64516777        1.36701043
 O          0.82418799       -0.84799559        1.12989005
 O          1.98200004        1.56997678       -0.21648240
 O         -0.50029635        1.93711795       -1.58726782
 C          1.44580853       -1.50538688       -1.47887872
 C          3.61664776       -2.25063618       -0.58361378
 C         -0.85320448        2.79968309        1.26470203
 C          1.93540711       -0.77184532        1.70003040
 C          2.90370968        1.26018506        0.56438519
 C         -0.94396439        3.04280444       -1.21496083
 C          0.62261291       -0.56423861       -2.15315505
 C          2.82262650       -1.31733296       -1.30447935
 C          5.09647379       -1.97111225       -0.49801997
 C         -1.20285038        3.48211312        2.57604797
 C         -1.11676065        3.51614671        0.09565590
 C          2.22432527       -1.84671653        2.72539585
 C          2.95284926        0.16688821        1.45285243
 C          4.12431050        2.16290716        0.54773492
 C         -1.36028522        3.98938927       -2.32630649
 H         -0.30671714       -0.94921388       -2.57086833
 H          1.13595507        0.15760672       -2.78472900
 H          1.58701851       -3.13224908       -0.52767505
 H          3.28453577       -0.44131531       -1.73026198
 H          5.56352742       -2.65952920        0.20154942
 H          5.54106844       -2.10966367       -1.48252366
 H          5.27417551       -0.94574128       -0.18506390
 H         -0.68314926        4.43446020        2.64706868
 H         -2.27397240        3.66491523        2.61710808
 H         -0.91399240        2.84459465        3.40782515
 H         -1.53811212        4.50311565        0.21073630
 H          1.29010692       -2.21711357        3.14000490
 H          2.72594970       -2.67218516        2.21937794
 H          2.86552352       -1.47657333        3.51875366
 H          3.85530188        0.06456351        2.03763027
 H          4.23889069        2.64296057        1.51719191
 H          5.02228493        1.58413769        0.34414152
 H          4.00060068        2.92502934       -0.21756598
 H         -1.15453953        3.53012681       -3.28933622
 H         -2.42333649        4.20292148       -2.24588890
 H         -0.81121278        4.92395902       -2.24299189
 N         -2.65073247        0.25009008       -0.05942884
 N         -1.69872908       -1.68500750       -0.16184812
 N         -1.55556738       -0.36122684       -0.20728922
 C         -3.62728469       -0.68830386        0.09811967
 C         -3.01229169       -1.96537375        0.03203077
 C         -5.00344011       -0.57251183        0.29312351
 C         -3.74690645       -3.13877231        0.15564532
 C         -5.71872805       -1.74050815        0.41480059
 C         -5.10299975       -2.99880232        0.34718670
 H         -5.47066219        0.39700314        0.34481955
 H         -3.27237695       -4.10566278        0.10427396
 H         -6.78650962       -1.69617283        0.56751287
 H         -5.71555083       -3.88183547        0.44958465
 H         -0.88678452       -2.29234883       -0.28945745
          57
  -94.8058886776000       4.658071959604539E-003 !mtd3
 RU         0.20841147        0.53776715       -0.25932016
 O          0.87218102       -2.63201485       -1.03336739
 O          3.13918722       -3.26227268       -0.04695154
 O         -0.38423759        1.64501023        1.36685794
 O          0.82715560       -0.84633150        1.12955878
 O          1.98113756        1.57311975       -0.21704840
 O         -0.50345762        1.93610684       -1.58731380
 C          1.44819906       -1.50275341       -1.48012629
 C          3.61892431       -2.24531554       -0.58254197
 C         -0.85945095        2.79695650        1.26472423
 C          1.93852795       -0.76903948        1.69918963
 C          2.90367358        1.26428382        0.56323787
 C         -0.95477336        3.03866366       -1.21481252
 C          0.62456176       -0.56220526       -2.15449706
 C          2.82480429       -1.31325998       -1.30474489
 C          5.09835512       -1.96466992       -0.49461589
 C         -1.21040629        3.47819404        2.57634205
 C         -1.12933036        3.51120186        0.09579966
 C          2.22889363       -1.84345605        2.72460995
 C          2.95488095        0.17067154        1.45126430
 C          4.12312025        2.16859716        0.54651205
 C         -1.37982673        3.98154172       -2.32602104
 H         -0.30451461       -0.94755676       -2.57239384
 H          1.13741936        0.16047739       -2.78549606
 H          1.59085253       -3.12966099       -0.52925738
 H          3.28597767       -0.43675630       -1.73029802
 H          5.54829230       -2.13176519       -1.47228407
 H          5.27651516       -0.93152439       -0.20931715
 H          5.56039162       -2.63504123        0.22544478
 H         -0.69774087        4.43450876        2.64482670
 H         -2.28277836        3.65290538        2.62029867
 H         -0.91440704        2.84376524        3.40796485
 H         -1.55701874        4.49541219        0.21107623
 H          1.29519831       -2.21414171        3.14014008
 H          2.73036829       -2.66891411        2.21841817
 H          2.87061236       -1.47274475        3.51727347
 H          3.85797241        0.06917649        2.03517200
 H          5.02157646        1.59124923        0.34103770
 H          3.99761018        2.93173623       -0.21745962
 H          4.23832562        2.64725059        1.51656394
 H         -0.84220976        4.92253038       -2.24082434
 H         -1.16710878        3.52561633       -3.28912400
 H         -2.44555548        4.18219065       -2.24733721
 N         -2.64926378        0.24740086       -0.05767086
 N         -1.69559307       -1.68674030       -0.16311131
 N         -1.55370543       -0.36280314       -0.20734396
 C         -3.62474546       -0.69204044        0.10012535
 C         -3.00869174       -1.96847884        0.03186792
 C         -5.00074244       -0.57765108        0.29698840
 C         -3.74211596       -3.14266603        0.15499393
 C         -5.71485123       -1.74641556        0.41814038
 C         -5.09810414       -3.00409193        0.34825141
 H         -5.46873968        0.39140758        0.35024179
 H         -3.26677506       -4.10906760        0.10197472
 H         -6.78252541       -1.70320573        0.57190401
 H         -5.70980082       -3.88777689        0.45010054
 H         -0.88317022       -2.29318886       -0.29219130
          57
  -94.8058886456000       4.657914229605088E-003 !md3
 RU         0.20812158        0.53735513       -0.25855055
 O          0.86913719       -2.63406415       -1.02953163
 O          3.13701220       -3.26550231       -0.04560420
 O         -0.38222104        1.64648403        1.36718967
 O          0.82826219       -0.84541450        1.13103599
 O          1.98153401        1.57177467       -0.22062230
 O         -0.50490076        1.93448099       -1.58716352
 C          1.44556536       -1.50574773       -1.47815967
 C          3.61686156       -2.24963669       -0.58305469
 C         -0.85469992        2.79948171        1.26445764
 C          1.94011944       -0.76714201        1.69958031
 C          2.90498837        1.26370472        0.55885063
 C         -0.95272977        3.03865520       -1.21527660
 C          0.62174838       -0.56523605       -2.15252254
 C          2.82251330       -1.31734276       -1.30478553
 C          5.09666781       -1.96994754       -0.49795015
 C         -1.20261173        3.48285826        2.57577329
 C         -1.12405914        3.51320344        0.09507142
 C          2.23133912       -1.83980594        2.72661260
 C          2.95643281        0.17196875        1.44912650
 C          4.12536310        2.16667658        0.53792894
 C         -1.37626700        3.98167470       -2.32692612
 H         -0.30787483       -0.95056068       -2.56924956
 H          1.13445783        0.15636591       -2.78488632
 H          1.58792355       -3.13183997       -0.52579947
 H          3.28405933       -0.44171917       -1.73175164
 H          5.27467113       -0.94275696       -0.19151817
 H          5.56296551       -2.65415256        0.20615693
 H          5.54191929       -2.11515332       -1.48115580
 H         -2.27449039        3.66031731        2.62061560
 H         -0.90741573        2.84846380        3.40771210
 H         -0.68747256        4.43794971        2.64287660
 H         -1.54889088        4.49871793        0.20981760
 H          1.29812578       -2.20785626        3.14554436
 H          2.72987211       -2.66730121        2.22083590
 H          2.87595461       -1.46861192        3.51669583
 H          3.85999494        0.07133027        2.03247962
 H          5.02237789        1.58814522        0.32938336
 H          3.99816645        2.92965078       -0.22594536
 H          4.24450042        2.64547175        1.50743626
 H         -0.83153414        4.91900933       -2.24637815
 H         -1.17078494        3.52198930       -3.28981354
 H         -2.44014322        4.19015174       -2.24408737
 N         -2.64974381        0.24852205       -0.05628620
 N         -1.69715257       -1.68628731       -0.15900244
 N         -1.55434121       -0.36246216       -0.20387723
 C         -3.62610923       -0.69020254        0.10044347
 C         -3.01075485       -1.96706917        0.03397972
 C         -5.00241653       -0.57485500        0.29462982
 C         -3.74516030       -3.14073364        0.15636639
 C         -5.71749891       -1.74310423        0.41504764
 C         -5.10141903       -3.00120742        0.34702437
 H         -5.46991417        0.39451444        0.34655775
 H         -3.27035099       -4.10746814        0.10465702
 H         -6.78542347       -1.69913050        0.56685249
 H         -5.71385886       -3.88445482        0.44821672
 H         -0.88500387       -2.29331678       -0.28703352
          57
  -94.8058886283000       4.657828958966763E-003 !mtd2
 RU         0.20802794        0.53805672       -0.25854775
 O          0.87488617       -2.63112790       -1.03329282
 O          3.14345861       -3.26047472       -0.04896562
 O         -0.38813072        1.64425170        1.36705086
 O          0.82520669       -0.84737562        1.12967467
 O          1.98081475        1.57326664       -0.21318304
 O         -0.50165866        1.93694283       -1.58713122
 C          1.44990022       -1.50124572       -1.47974321
 C          3.62185671       -2.24264362       -0.58400480
 C         -0.86318547        2.79624120        1.26454060
 C          1.93647670       -0.77150911        1.69972943
 C          2.90269499        1.26326727        0.56738786
 C         -0.95227311        3.03990600       -1.21501186
 C          0.62538066       -0.56119941       -2.15376549
 C          2.82632906       -1.31053760       -1.30464010
 C          5.10118273       -1.96083951       -0.49779844
 C         -1.21837056        3.47619735        2.57569054
 C         -1.12961705        3.51162269        0.09551240
 C          2.22629941       -1.84779529        2.72334620
 C          2.95320778        0.16830149        1.45377952
 C          4.12208296        2.16767502        0.55302630
 C         -1.37215266        3.98451582       -2.32670440
 H         -0.30320000       -0.94736515       -2.57202748
 H          1.13765008        0.16215922       -2.78446344
 H          1.59401983       -3.12843142       -0.52967845
 H          3.28651898       -0.43329162       -1.72974129
 H          5.54882656       -2.11776148       -1.47817505
 H          5.27829372       -0.93007953       -0.20324349
 H          5.56616181       -2.63691458        0.21498378
 H         -2.29141959        3.64731152        2.61768964
 H         -0.92196015        2.84251972        3.40773625
 H         -0.70904800        4.43419675        2.64532360
 H         -1.55682520        4.49607864        0.21047586
 H          2.72995268       -2.67139715        2.21629127
 H          2.86604672       -1.47794649        3.51801733
 H          1.29235268       -2.22066105        3.13634873
 H          3.85594681        0.06566802        2.03803599
 H          5.02099260        1.59047152        0.34918061
 H          3.99789944        2.93096705       -0.21100930
 H          4.23533645        2.64618778        1.52338642
 H         -2.43658946        4.19170699       -2.24801497
 H         -0.82876869        4.92228740       -2.24218088
 H         -1.16209753        3.52678443       -3.28954093
 N         -2.64994786        0.24687500       -0.06036160
 N         -1.69529815       -1.68689274       -0.16362056
 N         -1.55398419       -0.36288137       -0.20880594
 C         -3.62509167       -0.69290434        0.09757787
 C         -3.00838757       -1.96910925        0.03084681
 C         -5.00126469       -0.57896361        0.29350450
 C         -3.74136353       -3.14350678        0.15472254
 C         -5.71491287       -1.74793475        0.41541520
 C         -5.09752741       -3.00537983        0.34713633
 H         -5.46971848        0.38993458        0.34563495
 H         -3.26557889       -4.10975889        0.10295415
 H         -6.78267444       -1.70506805        0.56867803
 H         -5.70884894       -3.88925044        0.44964857
 H         -0.88252092       -2.29301680       -0.29156339
          57
  -94.8058886203000       4.657789528005788E-003 !mtd2
 RU         0.20848572        0.53439605       -0.26044387
 O          0.85829754       -2.63848230       -1.03274079
 O          3.12401238       -3.27468278       -0.04645592
 O         -0.37517935        1.64615646        1.36588001
 O          0.82284602       -0.85123819        1.12881833
 O          1.98487583        1.56364600       -0.22063786
 O         -0.49799241        1.93552156       -1.58836315
 C          1.43771513       -1.51152113       -1.48085763
 C          3.60644006       -2.25949124       -0.58289357
 C         -0.83363185        2.80485530        1.26362610
 C          1.93387026       -0.77554393        1.69944191
 C          2.90478139        1.25477062        0.56277008
 C         -0.93261139        3.04477936       -1.21603790
 C          0.61659929       -0.56874871       -2.15529552
 C          2.81496964       -1.32615261       -1.30637764
 C          5.08647391       -1.98197177       -0.49458373
 C         -1.17181531        3.49244762        2.57528529
 C         -1.09557099        3.52180405        0.09451206
 C          2.22144124       -1.85010229        2.72552101
 C          2.95197705        0.16253033        1.45260691
 C          4.12542367        2.15747860        0.54775787
 C         -1.34803616        3.99198941       -2.32718081
 H         -0.31428477       -0.95127918       -2.57174775
 H          1.13130272        0.15133800       -2.78776055
 H          1.57537149       -3.13771706       -0.52808040
 H          3.27866656       -0.45135042       -1.73273336
 H          5.26581265       -0.95218257       -0.19792689
 H          5.54864740       -2.66039070        0.21780117
 H          5.53501141       -2.13831534       -1.47461583
 H         -2.24069300        3.68714245        2.61969781
 H         -0.88714811        2.85277078        3.40684929
 H         -0.64138840        4.43908817        2.64346656
 H         -1.50809774        4.51248449        0.20972354
 H          2.72071624       -2.67712660        2.21971349
 H          2.86417245       -1.48067959        3.51796448
 H          1.28682577       -2.21820045        3.14127375
 H          3.85360736        0.06050332        2.03869600
 H          4.23717084        2.63927906        1.51667421
 H          5.02406134        1.57850152        0.34782467
 H          4.00376233        2.91826848       -0.21918902
 H         -2.40829490        4.21626900       -2.23969806
 H         -0.78916199        4.92134030       -2.25073114
 H         -1.15369904        3.52789799       -3.29026995
 N         -2.65018803        0.25645015       -0.05544896
 N         -1.70520881       -1.68191072       -0.16117925
 N         -1.55743611       -0.35859593       -0.20541495
 C         -3.62986163       -0.67862221        0.10250704
 C         -3.01952775       -1.95780120        0.03408919
 C         -5.00532621       -0.55812208        0.29951827
 C         -3.75819699       -3.12871270        0.15718395
 C         -5.72464828       -1.72369233        0.42064999
 C         -5.11353725       -2.98410510        0.35060521
 H         -5.46898931        0.41300426        0.35294981
 H         -3.28721714       -4.09723790        0.10396354
 H         -6.79209292       -1.67572577        0.57462000
 H         -5.72917535       -3.86505346        0.45244772
 H         -0.89559323       -2.29203250       -0.29045915
          57
  -94.8058886098000       4.657737775437368E-003 !mtd10
 RU         0.20785313        0.53535095       -0.26010851
 O          0.86195414       -2.63661714       -1.03247867
 O          3.12808736       -3.27196907       -0.04650549
 O         -0.37825239        1.64544342        1.36648336
 O          0.82229829       -0.85055341        1.12886067
 O          1.98397205        1.56501084       -0.21913258
 O         -0.49912904        1.93646838       -1.58775295
 C          1.44068665       -1.50913969       -1.48015843
 C          3.60995400       -2.25644379       -0.58278644
 C         -0.83785254        2.80371161        1.26459668
 C          1.93330340       -0.77517133        1.69950091
 C          2.90469631        1.25483307        0.56277433
 C         -0.93562734        3.04483882       -1.21500504
 C          0.61907492       -0.56688031       -2.15476275
 C          2.81779912       -1.32295818       -1.30538575
 C          5.09007714       -1.97898744       -0.49586653
 C         -1.17789429        3.49000624        2.57644969
 C         -1.09997149        3.52094722        0.09571347
 C          2.22049822       -1.84957811        2.72583618
 C          2.95195538        0.16220690        1.45213757
 C          4.12564850        2.15706108        0.54717625
 C         -1.35197262        3.99203935       -2.32580142
 H         -0.31105982       -0.95026395       -2.57211343
 H          1.13355330        0.15392410       -2.78659627
 H          1.57927936       -3.13551501       -0.52785758
 H          3.28108547       -0.44785935       -1.73156191
 H          5.55273207       -2.65667421        0.21690204
 H          5.53780771       -2.13664525       -1.47606919
 H          5.26989819       -0.94886729       -0.20070237
 H         -2.24826563        3.67582794        2.62328972
 H         -0.88623401        2.85342058        3.40795255
 H         -0.65523183        4.44104765        2.64243990
 H         -1.51386174        4.51102116        0.21120353
 H          2.72089491       -2.67623918        2.22055961
 H          2.86215457       -1.47969944        3.51894215
 H          1.28568833       -2.21824369        3.14064851
 H          3.85390827        0.05933945        2.03757105
 H          4.22935160        2.64938001        1.51173838
 H          5.02599823        1.57637436        0.36088665
 H          4.00973271        2.90993075       -0.22840478
 H         -2.41313848        4.21264198       -2.23993204
 H         -0.79637578        4.92315990       -2.24724801
 H         -1.15448491        3.52970882       -3.28908717
 N         -2.65072864        0.25452002       -0.05765572
 N         -1.70364625       -1.68289096       -0.16177964
 N         -1.55723694       -0.35943117       -0.20670814
 C         -3.62947916       -0.68150372        0.10040343
 C         -3.01774602       -1.96007527        0.03320423
 C         -5.00514162       -0.56230376        0.29679141
 C         -3.75521800       -3.13165483        0.15709964
 C         -5.72325270       -1.72853053        0.41877025
 C         -5.11075418       -2.98833423        0.35009034
 H         -5.46982899        0.40838001        0.34931407
 H         -3.28323476       -4.09973883        0.10484009
 H         -6.79078612       -1.68157572        0.57240800
 H         -5.72546720       -3.86986314        0.45254124
 H         -0.89334033       -2.29218718       -0.29039484
          57
  -94.8058885866000       4.657623428808708E-003 !mtd3
 RU         0.20825603        0.53541718       -0.26060362
 O          0.85879037       -2.63711021       -1.03521946
 O          3.12372506       -3.27405538       -0.04803182
 O         -0.37763422        1.64558490        1.36601345
 O          0.81861189       -0.85304280        1.12760024
 O          1.98594763        1.56224655       -0.21600353
 O         -0.49376394        1.93929038       -1.58799129
 C          1.43842370       -1.50972015       -1.48195878
 C          3.60659967       -2.25848526       -0.58343680
 C         -0.83498751        2.80477704        1.26440776
 C          1.92892749       -0.78009287        1.69996403
 C          2.90442624        1.25052755        0.56796697
 C         -0.92712961        3.04885168       -1.21511171
 C          0.61775805       -0.56628530       -2.15602943
 C          2.81556081       -1.32448738       -1.30647627
 C          5.08670342       -1.98167577       -0.49465943
 C         -1.17597930        3.49062938        2.57625436
 C         -1.09297170        3.52396322        0.09577837
 C          2.21328331       -1.85688343        2.72457206
 C          2.94886283        0.15671877        1.45602945
 C          4.12633234        2.15155750        0.55635293
 C         -1.33765127        3.99868640       -2.32583743
 H         -0.31284873       -0.94846197       -2.57343371
 H          1.13292637        0.15421425       -2.78763993
 H          1.57578110       -3.13685274       -0.53075895
 H          3.27941296       -0.44928947       -1.73183723
 H          5.53676589       -2.14964710       -1.47212065
 H          5.26719149       -0.94899627       -0.20912106
 H          5.54669903       -2.65328028        0.22555070
 H         -2.24447246        3.68808885        2.61732820
 H         -0.89583699        2.84859248        3.40753210
 H         -0.64328301        4.43573256        2.64816381
 H         -1.50451091        4.51499254        0.21153398
 H          1.27736835       -2.22570053        3.13676104
 H          2.71401913       -2.68285219        2.21848141
 H          2.85367810       -1.48919966        3.51971354
 H          3.84961114        0.05217290        2.04300320
 H          4.01057847        2.90893954       -0.21486776
 H          4.23184328        2.63802790        1.52367241
 H          5.02573841        1.57074819        0.36561437
 H         -2.39759327        4.22535184       -2.24072189
 H         -0.77677715        4.92659612       -2.24651376
 H         -1.14191540        3.53564450       -3.28914718
 N         -2.65154272        0.25729122       -0.05832016
 N         -1.70487668       -1.68024807       -0.16443336
 N         -1.55829587       -0.35676626       -0.20871085
 C         -3.63027965       -0.67869797        0.10016540
 C         -3.01877774       -1.95731260        0.03159739
 C         -5.00574462       -0.55956218        0.29803775
 C         -3.75616311       -3.12894932        0.15549231
 C         -5.72379797       -1.72583052        0.41998710
 C         -5.11149015       -2.98566651        0.34986728
 H         -5.47035735        0.41110015        0.35163948
 H         -3.28416448       -4.09697942        0.10225210
 H         -6.79113656       -1.67890611        0.57498768
 H         -5.72612589       -3.86720150        0.45268253
 H         -0.89464163       -2.28958301       -0.29378515
          57
  -94.8058885627000       4.657505635010522E-003 !md7
 RU         0.20881135        0.53805499       -0.25961023
 O          0.87356484       -2.63114707       -1.03487811
 O          3.13993972       -3.26113234       -0.04713221
 O         -0.38696965        1.64279400        1.36712390
 O          0.82704298       -0.84671553        1.12880361
 O          1.98110085        1.57415047       -0.21547285
 O         -0.50236836        1.93741442       -1.58689422
 C          1.44952870       -1.50155476       -1.48078202
 C          3.61979562       -2.24362241       -0.58164080
 C         -0.86457257        2.79381465        1.26573518
 C          1.93803064       -0.76927352        1.69916004
 C          2.90337712        1.26494249        0.56493483
 C         -0.95413094        3.03954383       -1.21364951
 C          0.62606083       -0.56087049       -2.15519363
 C          2.82596724       -1.31165122       -1.30428727
 C          5.09909709       -1.96284499       -0.49248666
 C         -1.22049071        3.47205733        2.57757248
 C         -1.13233619        3.50972316        0.09733238
 C          2.22811876       -1.84384627        2.72450623
 C          2.95438918        0.17076326        1.45222685
 C          4.12239963        2.16983471        0.54944494
 C         -1.37532687        3.98476823       -2.32433516
 H         -0.30264207       -0.94625529       -2.57390229
 H          1.13910970        0.16229633       -2.78545945
 H          1.59207154       -3.12861300       -0.53024428
 H          3.28714351       -0.43480980       -1.72913791
 H          5.27733963       -0.92785554       -0.21412843
 H          5.55946669       -2.62864008        0.23287640
 H          5.55082934       -2.13715070       -1.46810717
 H         -0.70570909        4.42686000        2.65144500
 H         -2.29258945        3.64941407        2.61666988
 H         -0.93011793        2.83452397        3.40880282
 H         -1.56127599        4.49331944        0.21323055
 H          2.86793673       -1.47259487        3.51846433
 H          1.29422874       -2.21605381        3.13823456
 H          2.73165589       -2.66832533        2.21877197
 H          3.85720957        0.06902850        2.03650048
 H          4.23209736        2.65353620        1.51765933
 H          5.02239232        1.59227833        0.35161596
 H          4.00001726        2.92921257       -0.21878504
 H         -0.83876362        4.92597947       -2.23485414
 H         -1.15854777        3.53118656       -3.28764729
 H         -2.44150850        4.18442920       -2.24932758
 N         -2.64883933        0.24680005       -0.05966626
 N         -1.69472189       -1.68714417       -0.16453799
 N         -1.55310073       -0.36319586       -0.20907914
 C         -3.62411918       -0.69282653        0.09835354
 C         -3.00776047       -1.96913778        0.03056510
 C         -5.00014770       -0.57867153        0.29518372
 C         -3.74091958       -3.14343861        0.15423738
 C         -5.71397694       -1.74754612        0.41694323
 C         -5.09692160       -3.00510326        0.34760384
 H         -5.46834252        0.39030908        0.34814655
 H         -3.26538610       -4.10976630        0.10163511
 H         -6.78163455       -1.70452139        0.57090279
 H         -5.70839152       -3.88888079        0.45001392
 H         -0.88211439       -2.29335929       -0.29350642
          57
  -94.8058885218000       4.657304061716104E-003 !mtd3
 RU         0.20779175        0.53588592       -0.25812599
 O          0.86239430       -2.63740222       -1.02620165
 O          3.13100927       -3.26969624       -0.04458276
 O         -0.37578470        1.64903986        1.36726512
 O          0.82759487       -0.84635334        1.13210208
 O          1.98308554        1.56724069       -0.22450974
 O         -0.50508910        1.93266632       -1.58720687
 C          1.43940596       -1.51044448       -1.47749117
 C          3.61116153       -2.25502447       -0.58405297
 C         -0.84070199        2.80505530        1.26386030
 C          1.94056280       -0.76937869        1.69864685
 C          2.90694752        1.25880598        0.55436151
 C         -0.94640143        3.03966289       -1.21597310
 C          0.61566605       -0.56983714       -2.15174979
 C          2.81687592       -1.32334833       -1.30658607
 C          5.09136780       -1.97691310       -0.50109587
 C         -1.17858732        3.49369593        2.57504458
 C         -1.10988280        3.51802676        0.09399211
 C          2.23173042       -1.84131384        2.72643594
 C          2.95801047        0.16783434        1.44559902
 C          4.12806250        2.16071218        0.53179640
 C         -1.37011336        3.98219508       -2.32795304
 H         -0.31530776       -0.95438609       -2.56616520
 H          1.12818934        0.15016623       -2.78608639
 H          1.58129827       -3.13499057       -0.52244948
 H          3.27866448       -0.44892552       -1.73574204
 H          5.53756882       -2.14191388       -1.48081049
 H          5.27185303       -0.94473568       -0.21370230
 H          5.55502934       -2.64962167        0.21572839
 H         -2.24849366        3.68182358        2.62262415
 H         -0.88715317        2.85780813        3.40716444
 H         -0.65386447        4.44377853        2.63914786
 H         -1.52823329        4.50637056        0.20823935
 H          1.29849897       -2.20953845        3.14516036
 H          2.73088775       -2.66885436        2.22138403
 H          2.87581400       -1.46929860        3.51656815
 H          3.86226645        0.06636731        2.02771537
 H          4.24400932        2.64532263        1.49881934
 H          5.02553146        1.58057589        0.33001257
 H          4.00378256        2.91933005       -0.23687466
 H         -0.81871363        4.91611165       -2.25325695
 H         -1.17306775        3.51839250       -3.29059999
 H         -2.43205137        4.19802076       -2.23975552
 N         -2.65073904        0.25247693       -0.05376187
 N         -1.70133512       -1.68400921       -0.15438063
 N         -1.55627713       -0.36044114       -0.20003319
 C         -3.62887334       -0.68450813        0.10247431
 C         -3.01562826       -1.96245401        0.03725011
 C         -5.00523972       -0.56677899        0.29479658
 C         -3.75216174       -3.13482083        0.15910499
 C         -5.72247200       -1.73376694        0.41454759
 C         -5.10845505       -2.99293583        0.34774267
 H         -5.47118947        0.40338991        0.34564094
 H         -3.27888493       -4.10236221        0.10851009
 H         -6.79056444       -1.68794084        0.56460914
 H         -5.72253824       -3.87510347        0.44837097
 H         -0.89015739       -2.29246697       -0.28182331
          57
  -94.8058884997000       4.657195146800461E-003 !md3
 RU         0.20860994        0.53669704       -0.25962947
 O          0.87082284       -2.63292795       -1.03290789
 O          3.13805470       -3.26189531       -0.04661602
 O         -0.38194644        1.64449387        1.36692230
 O          0.82712148       -0.84735779        1.12938426
 O          1.98170687        1.57154813       -0.21809689
 O         -0.50422867        1.93486247       -1.58728952
 C          1.44642236       -1.50388211       -1.48052003
 C          3.61747511       -2.24481359       -0.58239839
 C         -0.85441890        2.79760927        1.26496046
 C          1.93877861       -0.77039000        1.69849931
 C          2.90433385        1.26246745        0.56195653
 C         -0.95374283        3.03806121       -1.21453512
 C          0.62254392       -0.56376786       -2.15511159
 C          2.82311151       -1.31383740       -1.30559485
 C          5.09686145       -1.96402966       -0.49449566
 C         -1.20226742        3.47999485        2.57681179
 C         -1.12488923        3.51172803        0.09611995
 C          2.22921141       -1.84457405        2.72415244
 C          2.95547930        0.16882178        1.44994148
 C          4.12365809        2.16689906        0.54524340
 C         -1.37901896        3.98106092       -2.32554879
 H         -0.30681994       -0.94917132       -2.57230110
 H          1.13506488        0.15877611       -2.78652331
 H          1.58988303       -3.12987769       -0.52843146
 H          3.28384146       -0.43749189       -1.73195016
 H          5.54924110       -2.14919790       -1.46784593
 H          5.27591989       -0.92637343       -0.22695698
 H          5.55612629       -2.62282194        0.23792877
 H         -0.69617833        4.44011295        2.64007895
 H         -2.27566678        3.64706905        2.62629396
 H         -0.89754129        2.84965833        3.40840237
 H         -1.55040330        4.49685863        0.21158582
 H          2.73029041       -2.67027597        2.21796275
 H          2.87133991       -1.47381434        3.51646621
 H          1.29559543       -2.21493668        3.14013759
 H          3.85877968        0.06699805        2.03344823
 H          5.02369960        1.58864993        0.34972817
 H          4.00212983        2.92449779       -0.22487602
 H          4.23255926        2.65293919        1.51239022
 H         -2.44347959        4.18662641       -2.24294772
 H         -0.83678995        4.91974989       -2.24399118
 H         -1.17201591        3.52268059       -3.28873701
 N         -2.64890161        0.24874268       -0.05688128
 N         -1.69746253       -1.68650214       -0.16191951
 N         -1.55402060       -0.36271955       -0.20624311
 C         -3.62552942       -0.68952749        0.10079031
 C         -3.01096609       -1.96670229        0.03288400
 C         -5.00143847       -0.57340374        0.29727216
 C         -3.74589328       -3.13994878        0.15607983
 C         -5.71701224       -1.74125783        0.41856730
 C         -5.10175494       -2.99968074        0.34909851
 H         -5.46822554        0.39625126        0.35029891
 H         -3.27179006       -4.10697500        0.10336101
 H         -6.78464132       -1.69670696        0.57227589
 H         -5.71452478       -3.88259962        0.45115440
 H         -0.88578657       -2.29392324       -0.29079750
          57
  -94.8058884957000       4.657175433961031E-003 !mtd6
 RU         0.20880087        0.53583133       -0.26141539
 O          0.85963238       -2.63603271       -1.03793588
 O          3.12286230       -3.27350305       -0.04779694
 O         -0.37796552        1.64456475        1.36590120
 O          0.82004778       -0.85242920        1.12664231
 O          1.98566138        1.56406877       -0.21648335
 O         -0.49500925        1.93952635       -1.58800787
 C          1.43983344       -1.50836435       -1.48327360
 C          3.60659404       -2.25755954       -0.58176550
 C         -0.83833750        2.80261513        1.26493504
 C          1.93000775       -0.77834982        1.69952704
 C          2.90424650        1.25296553        0.56760686
 C         -0.93170860        3.04756155       -1.21445171
 C          0.61997887       -0.56440941       -2.15750379
 C          2.81680923       -1.32334591       -1.30587169
 C          5.08649245       -1.98069050       -0.48981109
 C         -1.18008580        3.48722381        2.57722514
 C         -1.09883442        3.52149754        0.09668522
 C          2.21471885       -1.85456476        2.72463777
 C          2.94932499        0.15917192        1.45568465
 C          4.12562334        2.15473699        0.55605544
 C         -1.34508932        3.99682522       -2.32461172
 H         -0.31037357       -0.94603360       -2.57594097
 H          1.13577954        0.15664191       -2.78795115
 H          1.57598032       -3.13601754       -0.53272811
 H          3.28136910       -0.44798583       -1.73011413
 H          5.54479722       -2.65214128        0.23162594
 H          5.53877535       -2.14899142       -1.46618532
 H          5.26637575       -0.94796114       -0.20410732
 H         -0.90655031        2.84159608        3.40789622
 H         -0.64142806        4.42867311        2.65313363
 H         -2.24730033        3.69161419        2.61527316
 H         -1.51322922        4.51126854        0.21297756
 H          1.27890495       -2.22322586        3.13718556
 H          2.71537185       -2.68082139        2.21894314
 H          2.85520849       -1.48637002        3.51946135
 H          3.85002097        0.05536290        2.04288261
 H          4.23251149        2.63920861        1.52420996
 H          5.02502124        1.57479564        0.36257288
 H          4.00825992        2.91361600       -0.21344700
 H         -1.14476354        3.53640582       -3.28823316
 H         -2.40655940        4.21702899       -2.24137019
 H         -0.78994194        4.92793319       -2.24267253
 N         -2.65048932        0.25605963       -0.05799881
 N         -1.70333736       -1.68109574       -0.16642775
 N         -1.55720638       -0.35757876       -0.21003745
 C         -3.62872965       -0.68032599        0.10105398
 C         -3.01692233       -1.95870351        0.03094480
 C         -5.00397987       -0.56175039        0.30069563
 C         -3.75378290       -3.13066623        0.15494115
 C         -5.72151180       -1.72833127        0.42276482
 C         -5.10891724       -2.98793927        0.35103098
 H         -5.46883315        0.40872994        0.35550534
 H         -3.28156133       -4.09851762        0.10048758
 H         -6.78870987       -1.68184128        0.57887060
 H         -5.72317529       -3.86974035        0.45382802
 H         -0.89311050       -2.29019485       -0.29709405
          57
  -94.8058884870000       4.657132558832123E-003 !md6
 RU         0.20827218        0.53776149       -0.25872115
 O          0.87165174       -2.63311079       -1.03063655
 O          3.13930788       -3.26431690       -0.04641535
 O         -0.38381172        1.64614888        1.36686335
 O          0.82922744       -0.84468630        1.13077055
 O          1.98070999        1.57382015       -0.22019609
 O         -0.50634391        1.93397969       -1.58748078
 C          1.44774792       -1.50430112       -1.47842552
 C          3.61892010       -2.24773162       -0.58269931
 C         -0.85877373        2.79812166        1.26406913
 C          1.94097867       -0.76567178        1.69942058
 C          2.90412338        1.26655769        0.55963359
 C         -0.95728863        3.03690963       -1.21565937
 C          0.62379234       -0.56393891       -2.15283138
 C          2.82449454       -1.31525539       -1.30412313
 C          5.09850618       -1.96726676       -0.49624463
 C         -1.20801396        3.48086541        2.57535584
 C         -1.12995042        3.51107534        0.09463582
 C          2.23303498       -1.83837651        2.72617959
 C          2.95643272        0.17451313        1.44950283
 C          4.12346230        2.17093321        0.53958835
 C         -1.38349175        3.97864212       -2.32739049
 H         -0.30529811       -0.94965579       -2.57038730
 H          1.13648684        0.15827943       -2.78450689
 H          1.59037813       -3.13060895       -0.52649240
 H          3.28586266       -0.43912682       -1.73024093
 H          5.56496500       -2.65322844        0.20605031
 H          5.54431318       -2.10910244       -1.47967341
 H          5.27560380       -0.94088654       -0.18654461
 H         -2.28078552        3.65256705        2.62172346
 H         -0.90822241        2.84871682        3.40736104
 H         -0.69793340        4.43875641        2.64084505
 H         -1.55732298        4.49549624        0.20929907
 H          2.73485947       -2.66412219        2.22083476
 H          2.87501461       -1.46598380        3.51785474
 H          1.29997438       -2.20929140        3.14292668
 H          3.85992156        0.07457038        2.03309994
 H          3.99508257        2.93495708       -0.22302611
 H          4.24260577        2.64830574        1.50977372
 H          5.02098521        1.59370630        0.32962701
 H         -2.44827694        4.18278677       -2.24537452
 H         -0.84263560        4.91815324       -2.24611984
 H         -1.17544773        3.52004652       -3.29024662
 N         -2.64910379        0.24680678       -0.05621683
 N         -1.69552049       -1.68744438       -0.16025577
 N         -1.55345699       -0.36353317       -0.20473950
 C         -3.62484033       -0.69249520        0.10089867
 C         -3.00885318       -1.96900999        0.03351890
 C         -5.00104392       -0.57791244        0.29625174
 C         -3.74256788       -3.14308712        0.15606546
 C         -5.71543946       -1.74656898        0.41679068
 C         -5.09876091       -3.00432471        0.34779181
 H         -5.46898334        0.39121111        0.34882350
 H         -3.26731183       -4.10956552        0.10367667
 H         -6.78327089       -1.70320589        0.56942988
 H         -5.71066992       -3.88792065        0.44917337
 H         -0.88307256       -2.29394597       -0.28887614
          57
  -94.8058884817000       4.657106439645091E-003 !md1
 RU         0.20815997        0.53844088       -0.25882440
 O          0.87679966       -2.63068403       -1.03278685
 O          3.14451266       -3.25988149       -0.04711788
 O         -0.38865393        1.64364577        1.36721159
 O          0.82857479       -0.84506986        1.12986329
 O          1.97956522        1.57609976       -0.21626716
 O         -0.50544661        1.93573580       -1.58699438
 C          1.45195150       -1.50086494       -1.47915857
 C          3.62328019       -2.24203965       -0.58183238
 C         -0.86759682        2.79402813        1.26510522
 C          1.93997872       -0.76657889        1.69924402
 C          2.90292699        1.26778119        0.56320835
 C         -0.95936896        3.03720323       -1.21445282
 C          0.62747101       -0.56088993       -2.15347192
 C          2.82828854       -1.31013387       -1.30334550
 C          5.10256897       -1.96046134       -0.49436875
 C         -1.22382523        3.47295596        2.57649198
 C         -1.13735569        3.50837767        0.09619765
 C          2.23183986       -1.84073634        2.72452824
 C          2.95538777        0.17416851        1.45115212
 C          4.12143532        2.17329617        0.54572276
 C         -1.38317278        3.98061397       -2.32568302
 H         -0.30067553       -0.94743828       -2.57235923
 H          1.13991277        0.16258589       -2.78390851
 H          1.59569290       -3.12778647       -0.52853324
 H          3.28882472       -0.43304996       -1.72837387
 H          5.27988251       -0.92833397       -0.20485039
 H          5.56592315       -2.63330830        0.22253733
 H          5.55182233       -2.12286445       -1.47313828
 H         -0.71647620        4.43201515        2.64626701
 H         -2.29724218        3.64175535        2.61892905
 H         -0.92579853        2.83968024        3.40823900
 H         -1.56782256        4.49138660        0.21140723
 H          2.73496632       -2.66518233        2.21833424
 H          2.87264236       -1.46908854        3.51750193
 H          1.29866140       -2.21317107        3.13964933
 H          3.85874599        0.07338431        2.03476998
 H          5.02203117        1.59571166        0.35074893
 H          3.99919541        2.93002638       -0.22514372
 H          4.22981244        2.66044581        1.51238730
 H         -0.84423266        4.92087571       -2.24041521
 H         -1.17087056        3.52448804       -3.28878560
 H         -2.44859762        4.18275166       -2.24705625
 N         -2.64886100        0.24464227       -0.05902461
 N         -1.69354845       -1.68872962       -0.16362407
 N         -1.55269537       -0.36466532       -0.20800877
 C         -3.62365232       -0.69555191        0.09850720
 C         -3.00652960       -1.97150674        0.03088831
 C         -4.99981611       -0.58214776        0.29480010
 C         -3.73913951       -3.14620240        0.15412328
 C         -5.71307540       -1.75140980        0.41616850
 C         -5.09530500       -3.00861233        0.34693797
 H         -5.46854710        0.38658208        0.34759797
 H         -3.26309425       -4.11228370        0.10157913
 H         -6.78080890       -1.70896646        0.56974917
 H         -5.70632624       -3.89273654        0.44904714
 H         -0.88047906       -2.29439275       -0.29198621
          57
  -94.8058884802000       4.657099047470084E-003 !mtd3
 RU         0.20810432        0.53466760       -0.26033402
 O          0.85686822       -2.63801773       -1.03305473
 O          3.12194341       -3.27454402       -0.04609540
 O         -0.37566937        1.64540888        1.36664434
 O          0.82002022       -0.85253873        1.12843533
 O          1.98579204        1.56162282       -0.21869427
 O         -0.49511979        1.93821050       -1.58743011
 C          1.43660776       -1.51128131       -1.48124965
 C          3.60498038       -2.25968008       -0.58277769
 C         -0.83146679        2.80523344        1.26519963
 C          1.93110713       -0.77912756        1.69918925
 C          2.90568100        1.24999130        0.56364940
 C         -0.92641345        3.04848754       -1.21430843
 C          0.61596216       -0.56813852       -2.15566752
 C          2.81399045       -1.32636955       -1.30671037
 C          5.08540439       -1.98419172       -0.49547533
 C         -1.17035207        3.49176818        2.57723522
 C         -1.08974273        3.52437708        0.09663122
 C          2.21639125       -1.85422806        2.72531726
 C          2.95127486        0.15673511        1.45232565
 C          4.12765826        2.15086763        0.54945395
 C         -1.33704892        3.99859742       -2.32476168
 H         -0.31509432       -0.95016005       -2.57219552
 H          1.13101955        0.15181393       -2.78798256
 H          1.57389712       -3.13727643       -0.52815469
 H          3.27790514       -0.45191699       -1.73351600
 H          5.53703451       -2.17365372       -1.46835858
 H          5.26836956       -0.94650962       -0.23070869
 H          5.54223874       -2.64283706        0.23859961
 H         -0.63771917        4.43700180        2.64774395
 H         -2.23882482        3.68903942        2.61999142
 H         -0.88877161        2.85020563        3.40840065
 H         -1.49961170        4.51608485        0.21251552
 H          1.28086669       -2.22202847        3.13929140
 H          2.71625371       -2.68123254        2.22006775
 H          2.85785189       -1.48530176        3.51903017
 H          3.85307593        0.05215936        2.03765531
 H          4.23198747        2.64136717        1.51489033
 H          5.02734473        1.56940333        0.36221369
 H          4.01257739        2.90520168       -0.22486175
 H         -2.39660548        4.22659027       -2.23840784
 H         -0.77493283        4.92583052       -2.24629215
 H         -1.14305808        3.53512161       -3.28821443
 N         -2.65147935        0.25799934       -0.05811329
 N         -1.70624697       -1.68035771       -0.16165525
 N         -1.55857984       -0.35704321       -0.20695152
 C         -3.63114582       -0.67706768        0.10005676
 C         -3.02060853       -1.95623265        0.03315732
 C         -5.00675356       -0.55662792        0.29614522
 C         -3.75912450       -3.12715228        0.15710977
 C         -5.72594093       -1.72220341        0.41806587
 C         -5.11458100       -2.98258896        0.34971184
 H         -5.47062523        0.41446456        0.34834128
 H         -3.28793905       -4.09564563        0.10510198
 H         -6.79348421       -1.67427232        0.57136819
 H         -5.73010505       -3.86354464        0.45219878
 H         -0.89649671       -2.29046879       -0.29018248
          57
  -94.8058884643000       4.657020691052347E-003 !mtd1
 RU         0.20849968        0.53774150       -0.25920315
 O          0.87191499       -2.63213866       -1.03217966
 O          3.13901474       -3.26281654       -0.04637739
 O         -0.38459694        1.64431044        1.36725077
 O          0.82761025       -0.84581520        1.13003615
 O          1.98127920        1.57312489       -0.21803629
 O         -0.50365336        1.93616783       -1.58694424
 C          1.44804833       -1.50316336       -1.47952559
 C          3.61881152       -2.24607169       -0.58225861
 C         -0.86039610        2.79605216        1.26542938
 C          1.93897226       -0.76784213        1.69957446
 C          2.90421340        1.26447853        0.56181426
 C         -0.95428562        3.03887482       -1.21411046
 C          0.62444929       -0.56272245       -2.15411951
 C          2.82472317       -1.31389448       -1.30438685
 C          5.09834860       -1.96559257       -0.49511267
 C         -1.21303661        3.47610126        2.57719824
 C         -1.12967208        3.51077295        0.09665728
 C          2.22968199       -1.84135351        2.72586676
 C          2.95535894        0.17163640        1.45074482
 C          4.12396281        2.16832672        0.54338974
 C         -1.37685317        3.98313445       -2.32508082
 H         -0.30462026       -0.94808333       -2.57203298
 H          1.13734935        0.15990193       -2.78513466
 H          1.59046118       -3.12935084       -0.52739699
 H          3.28614113       -0.43767194       -1.73026291
 H          5.27554929       -0.93776819       -0.19037047
 H          5.56370781       -2.64837192        0.21100788
 H          5.54529679       -2.11259716       -1.47729155
 H         -2.28692259        3.64097233        2.62392447
 H         -0.90926896        2.84518759        3.40874788
 H         -0.70895222        4.43714613        2.64307103
 H         -1.55743033        4.49493336        0.21210243
 H          2.73321815       -2.66623201        2.22078667
 H          2.86973346       -1.46917736        3.51921767
 H          1.29600845       -2.21330795        3.14032793
 H          3.85847863        0.07050059        2.03469824
 H          5.02182787        1.59056841        0.33646418
 H          3.99762126        2.93142389       -0.22049263
 H          4.24084981        2.64700537        1.51322381
 H         -0.83591554        4.92226811       -2.24010466
 H         -1.16602474        3.52655286       -3.28828889
 H         -2.44181756        4.18746195       -2.24586224
 N         -2.64925643        0.24742043       -0.05835395
 N         -1.69564486       -1.68684017       -0.16186107
 N         -1.55360282       -0.36294544       -0.20672146
 C         -3.62499036       -0.69185380        0.09900704
 C         -3.00896634       -1.96838198        0.03204427
 C         -5.00117016       -0.57726438        0.29445702
 C         -3.74258202       -3.14243193        0.15532710
 C         -5.71548475       -1.74591263        0.41570190
 C         -5.09875031       -3.00365749        0.34729056
 H         -5.46919924        0.39183190        0.34675212
 H         -3.26730042       -4.10891711        0.10331824
 H         -6.78330397       -1.70249453        0.56841907
 H         -5.71058365       -3.88725629        0.44909686
 H         -0.88329320       -2.29343736       -0.29074609
          57
  -94.8058884630000       4.657014284636632E-003 !mtd8
 RU         0.20793433        0.53796494       -0.25863196
 O          0.87139308       -2.63292016       -1.03143637
 O          3.13870748       -3.26539311       -0.04724924
 O         -0.38456545        1.64644260        1.36674196
 O          0.82767664       -0.84521419        1.13067632
 O          1.98074398        1.57333239       -0.21860228
 O         -0.50532685        1.93475331       -1.58751159
 C          1.44789497       -1.50403741       -1.47850821
 C          3.61870472       -2.24866741       -0.58291771
 C         -0.85759748        2.79919980        1.26385906
 C          1.93932423       -0.76718349        1.69967361
 C          2.90382184        1.26513841        0.56125549
 C         -0.95478575        3.03834614       -1.21586258
 C          0.62435689       -0.56317893       -2.15274283
 C          2.82463402       -1.31542682       -1.30374071
 C          5.09836360       -1.96863363       -0.49615953
 C         -1.20640661        3.48242875        2.57501714
 C         -1.12712907        3.51273032        0.09438499
 C          2.23063351       -1.84076036        2.72573773
 C          2.95532755        0.17261676        1.45058290
 C          4.12386461        2.16857784        0.54165616
 C         -1.37895296        3.98077300       -2.32777662
 H         -0.30462627       -0.94853897       -2.57086752
 H          1.13745283        0.15921083       -2.78390086
 H          1.58994817       -3.13101766       -0.52761955
 H          3.28634463       -0.43916724       -1.72921549
 H          5.27537308       -0.94426322       -0.17974008
 H          5.56552142       -2.65893679        0.20139638
 H          5.54342606       -2.10369088       -1.48085301
 H         -0.69272392        4.43832125        2.64179753
 H         -2.27855727        3.65827203        2.61988084
 H         -0.91021863        2.84871842        3.40712033
 H         -1.55291334        4.49784957        0.20896979
 H          2.73309156       -2.66599029        2.22017794
 H          2.87182693       -1.46893113        3.51831420
 H          1.29726060       -2.21216773        3.14134035
 H          3.85862871        0.07183643        2.03433243
 H          4.24594561        2.64235218        1.51321855
 H          5.02026861        1.59117914        0.32733296
 H          3.99444008        2.93530657       -0.21805650
 H         -2.44294010        4.18865509       -2.24494661
 H         -0.83476348        4.91846089       -2.24757586
 H         -1.17323471        3.52090568       -3.29052833
 N         -2.64963942        0.24720874       -0.05640338
 N         -1.69602761       -1.68696941       -0.16150144
 N         -1.55402071       -0.36302283       -0.20552104
 C         -3.62529218       -0.69218937        0.10069151
 C         -3.00927424       -1.96865582        0.03265918
 C         -5.00142014       -0.57774365        0.29666520
 C         -3.74288097       -3.14280933        0.15512589
 C         -5.71569745       -1.74647375        0.41720120
 C         -5.09898950       -3.00417745        0.34753603
 H         -5.46938145        0.39133684        0.34981240
 H         -3.26760435       -4.10924947        0.10221505
 H         -6.78345630       -1.70321335        0.57037792
 H         -5.71080986       -3.88783654        0.44889388
 H         -0.88360450       -2.29343762       -0.29043855
          57
  -94.8058884562000       4.656980774125659E-003 !mtd1
 RU         0.20831428        0.53819645       -0.25826683
 O          0.87489536       -2.63159961       -1.03054507
 O          3.14363761       -3.25974629       -0.04659148
 O         -0.38659185        1.64462018        1.36763609
 O          0.82920955       -0.84480132        1.13073655
 O          1.98021199        1.57509958       -0.21760443
 O         -0.50534021        1.93524850       -1.58666355
 C          1.44957422       -1.50219641       -1.47861966
 C          3.62190756       -2.24259933       -0.58309373
 C         -0.86549232        2.79501960        1.26523241
 C          1.94119867       -0.76664346        1.69904114
 C          2.90407767        1.26674989        0.56125557
 C         -0.95861089        3.03706288       -1.21437435
 C          0.62450338       -0.56277158       -2.15286939
 C          2.82616444       -1.31143459       -1.30469984
 C          5.10130394       -1.96103453       -0.49766320
 C         -1.22102004        3.47438804        2.57657073
 C         -1.13584103        3.50884680        0.09616849
 C          2.23337893       -1.84036744        2.72468004
 C          2.95691344        0.17337238        1.44946985
 C          4.12290692        2.17181187        0.54261842
 C         -1.38268612        3.98009517       -2.32581884
 H         -0.30437557       -0.94938008       -2.57006935
 H          1.13623354        0.16005456       -2.78460895
 H          1.59442223       -3.12829658       -0.52676638
 H          3.28619928       -0.43481550       -1.73123586
 H          5.27920513       -0.92784798       -0.21235893
 H          5.56502964       -2.63129174        0.22141441
 H          5.54970933       -2.12746713       -1.47615136
 H         -0.91933850        2.84302335        3.40848156
 H         -0.71670532        4.43515734        2.64415694
 H         -2.29488064        3.63975195        2.62096710
 H         -1.56608657        4.49197291        0.21117016
 H          1.30042312       -2.21131280        3.14162627
 H          2.73465564       -2.66582324        2.21828154
 H          2.87594456       -1.46891992        3.51631646
 H          3.86080377        0.07236305        2.03222075
 H          3.99906194        2.93026631       -0.22628538
 H          4.23422145        2.65667630        1.51007372
 H          5.02263879        1.59416303        0.34387629
 H         -0.84683692        4.92193748       -2.23882143
 H         -1.16720514        3.52520467       -3.28879755
 H         -2.44890720        4.17887647       -2.24921797
 N         -2.64927476        0.24555380       -0.05898173
 N         -1.69391693       -1.68798560       -0.15990715
 N         -1.55294852       -0.36399386       -0.20574122
 C         -3.62434924       -0.69442217        0.09820395
 C         -3.00718211       -1.97047771        0.03295685
 C         -5.00085481       -0.58080728        0.29196075
 C         -3.73998068       -3.14504263        0.15628789
 C         -5.71434344       -1.74994120        0.41325512
 C         -5.09648011       -3.00723519        0.34653692
 H         -5.46970385        0.38796630        0.34284230
 H         -3.26381409       -4.11116424        0.10565186
 H         -6.78236955       -1.70732470        0.56474093
 H         -5.70770347       -3.89123867        0.44846595
 H         -0.88087369       -2.29392317       -0.28719182
          57
  -94.8058884389000       4.656895520645772E-003 !mtd1
 RU         0.20834511        0.53609818       -0.26043185
 O          0.86567296       -2.63375490       -1.03469430
 O          3.13095973       -3.26722864       -0.04598597
 O         -0.38119186        1.64389317        1.36647237
 O          0.82294720       -0.85025458        1.12801056
 O          1.98319224        1.56783103       -0.21622296
 O         -0.49882874        1.93762060       -1.58757377
 C          1.44394597       -1.50559004       -1.48136596
 C          3.61285486       -2.25138551       -0.58185352
 C         -0.84599180        2.80016581        1.26513676
 C          1.93378835       -0.77512672        1.69899566
 C          2.90375974        1.25744896        0.56578702
 C         -0.94032381        3.04385925       -1.21428649
 C          0.62238223       -0.56366113       -2.15623082
 C          2.82086513       -1.31852588       -1.30527611
 C          5.09298328       -1.97445419       -0.49419829
 C         -1.19174335        3.48307627        2.57725503
 C         -1.10948937        3.51753525        0.09666983
 C          2.22113917       -1.85062844        2.72410597
 C          2.95192264        0.16324154        1.45320074
 C          4.12389559        2.16083191        0.55232356
 C         -1.35779794        3.99092301       -2.32479998
 H         -0.30722057       -0.94721952       -2.57456309
 H          1.13686424        0.15819923       -2.78683547
 H          1.58294068       -3.13215536       -0.52945768
 H          3.28377554       -0.44302623       -1.73102009
 H          5.55003648       -2.63181710        0.24097344
 H          5.54515730       -2.16511168       -1.46669318
 H          5.27518958       -0.93620826       -0.23087572
 H         -2.26450482        3.65443846        2.62619811
 H         -0.89017677        2.85081450        3.40854557
 H         -0.68181122        4.44108460        2.64158481
 H         -1.52806488        4.50558949        0.21257763
 H          2.86292847       -1.48169207        3.51753961
 H          1.28640469       -2.21986690        3.13858551
 H          2.72144253       -2.67667717        2.21769997
 H          3.85399111        0.06004181        2.03835814
 H          5.02396714        1.58189855        0.35895181
 H          4.00488282        2.91878009       -0.21785848
 H          4.23072015        2.64651944        1.51989839
 H         -2.42053330        4.20533378       -2.24244230
 H         -0.80780091        4.92503088       -2.24243185
 H         -1.15422969        3.53152332       -3.28823084
 N         -2.65019834        0.25236458       -0.05861748
 N         -1.70127071       -1.68407018       -0.16503709
 N         -1.55622039       -0.36041938       -0.20919492
 C         -3.62779071       -0.68475165        0.09994984
 C         -3.01483289       -1.96267549        0.03127114
 C         -5.00336565       -0.56706903        0.29795749
 C         -3.75103883       -3.13507715        0.15506910
 C         -5.72018082       -1.73408232        0.41995051
 C         -5.10650319       -2.99323961        0.34963780
 H         -5.46897976        0.40311841        0.35156208
 H         -3.27812788       -4.10265673        0.10171655
 H         -6.78758833       -1.68830392        0.57484298
 H         -5.72021332       -3.87544532        0.45225322
 H         -0.88997010       -2.29202607       -0.29397691
          57
  -94.8058884090000       4.656748178714076E-003 !mtd11
 RU         0.20822159        0.53581614       -0.25871615
 O          0.86310176       -2.63704591       -1.02660248
 O          3.13160788       -3.26889973       -0.04435301
 O         -0.37624068        1.64798269        1.36704942
 O          0.82790527       -0.84636394        1.13160963
 O          1.98326690        1.56755967       -0.22443437
 O         -0.50426122        1.93338317       -1.58721056
 C          1.44013545       -1.51024584       -1.47825798
 C          3.61173705       -2.25438299       -0.58415457
 C         -0.84313330        2.80327317        1.26423384
 C          1.94038951       -0.76878522        1.69909775
 C          2.90632632        1.26014557        0.55579795
 C         -0.94645806        3.03987251       -1.21554366
 C          0.61619152       -0.56959934       -2.15231734
 C          2.81757549       -1.32315747       -1.30742256
 C          5.09186922       -1.97591491       -0.50070645
 C         -1.18420433        3.48986683        2.57566788
 C         -1.11186710        3.51695807        0.09468270
 C          2.23183840       -1.84152752        2.72596387
 C          2.95716622        0.16946635        1.44739871
 C          4.12665550        2.16316411        0.53477068
 C         -1.36971200        3.98303000       -2.32718982
 H         -0.31472851       -0.95426156       -2.56673423
 H          1.12866852        0.15040817       -2.78670467
 H          1.58184894       -3.13425666       -0.52230683
 H          3.27949243       -0.44883673       -1.73666073
 H          5.55624363       -2.65204809        0.21242956
 H          5.53778285       -2.13509572       -1.48148048
 H          5.27168432       -0.94517674       -0.20767078
 H         -0.89238637        2.85374404        3.40748403
 H         -0.66176235        4.44109607        2.64149752
 H         -2.25463191        3.67545979        2.62209770
 H         -1.53167361        4.50464707        0.20927841
 H          1.29868921       -2.20990833        3.14481631
 H          2.73056469       -2.66885964        2.22003458
 H          2.87638777       -1.47025198        3.51609462
 H          3.86086210        0.06886882        2.03054072
 H          5.02453554        1.58412337        0.33157287
 H          4.00160877        2.92312289       -0.23246203
 H          4.24248433        2.64596928        1.50271123
 H         -1.16953955        3.52097948       -3.29006962
 H         -2.43238015        4.19631475       -2.24104718
 H         -0.82059670        4.91809630       -2.24993967
 N         -2.65056208        0.25227488       -0.05476655
 N         -1.70071190       -1.68406974       -0.15387385
 N         -1.55594409       -0.36052953       -0.20048975
 C         -3.62851123       -0.68482358        0.10203051
 C         -3.01492883       -1.96266462        0.03803440
 C         -5.00504829       -0.56738016        0.29339899
 C         -3.75119452       -3.13520193        0.16014140
 C         -5.72204475       -1.73451634        0.41324342
 C         -5.10765456       -2.99359103        0.34772690
 H         -5.47139112        0.40264650        0.34347808
 H         -3.27748043       -4.10257796        0.11042823
 H         -6.79024772       -1.68888177        0.56258217
 H         -5.72161767       -3.87584021        0.44837046
 H         -0.88929235       -2.29238390       -0.28030929
          57
  -94.8058884082000       4.656744236517898E-003 !mtd2
 RU         0.20856270        0.53774252       -0.25835720
 O          0.87275815       -2.63235710       -1.03046338
 O          3.14108688       -3.26085370       -0.04599761
 O         -0.38461290        1.64517114        1.36748526
 O          0.82945554       -0.84493274        1.13095264
 O          1.98088097        1.57399185       -0.21894507
 O         -0.50551677        1.93453812       -1.58679627
 C          1.44783272       -1.50325316       -1.47883008
 C          3.61982089       -2.24409622       -0.58288063
 C         -0.86203582        2.79618552        1.26496649
 C          1.94150829       -0.76665905        1.69910992
 C          2.90473873        1.26583264        0.56000854
 C         -0.95752607        3.03693880       -1.21464067
 C          0.62313695       -0.56360013       -2.15314234
 C          2.82455571       -1.31304281       -1.30509964
 C          5.09932951       -1.96315853       -0.49735742
 C         -1.21601170        3.47638367        2.57631350
 C         -1.13265856        3.50975734        0.09580683
 C          2.23352886       -1.83965258        2.72556499
 C          2.95737434        0.17301446        1.44890783
 C          4.12398226        2.17033255        0.54046824
 C         -1.38228165        3.97959127       -2.32612612
 H         -0.30610885       -0.94966321       -2.57003318
 H          1.13507754        0.15894125       -2.78503257
 H          1.59209511       -3.12904792       -0.52635006
 H          3.28491315       -0.43677832       -1.73201675
 H          5.27790238       -0.92877254       -0.21689429
 H          5.56192587       -2.63045662        0.22519960
 H          5.54839340       -2.13478352       -1.47466917
 H         -0.90830279        2.84811834        3.40835309
 H         -0.71662188        4.43991380        2.64030894
 H         -2.29061412        3.63607483        2.62422037
 H         -1.56170059        4.49342318        0.21068183
 H          2.87542423       -1.46743610        3.51738966
 H          1.30047366       -2.21074517        3.14214586
 H          2.73547127       -2.66518415        2.21997211
 H          3.86130085        0.07217498        2.03162361
 H          3.99941301        2.92957750       -0.22754355
 H          4.23716050        2.65412147        1.50823759
 H          5.02305302        1.59232840        0.33968363
 H         -2.44687077        4.18503179       -2.24458439
 H         -0.84022901        4.91839399       -2.24420725
 H         -1.17419753        3.52110355       -3.28902102
 N         -2.64900202        0.24655182       -0.05749064
 N         -1.69487953       -1.68752422       -0.15960527
 N         -1.55308982       -0.36361503       -0.20476062
 C         -3.62464995       -0.69289034        0.09937293
 C         -3.00831199       -1.96929818        0.03324175
 C         -5.00104075       -0.57850968        0.29350812
 C         -3.74182805       -3.14346726        0.15607367
 C         -5.71525822       -1.74725886        0.41419430
 C         -5.09821266       -3.00490714        0.34660342
 H         -5.46924989        0.39053828        0.34506340
 H         -3.26629504       -4.10986162        0.10467658
 H         -6.78323946       -1.70405333        0.56581789
 H         -5.71000944       -3.88858620        0.44793441
 H         -0.88227477       -2.29392933       -0.28768826
          57
  -94.8058884036000       4.656721568902117E-003 !mtd5
 RU         0.20829118        0.53474375       -0.26147911
 O          0.85736000       -2.63729721       -1.03680809
 O          3.12092942       -3.27584642       -0.04775113
 O         -0.37663830        1.64440691        1.36582288
 O          0.81829526       -0.85384573        1.12674118
 O          1.98576202        1.56191372       -0.21638795
 O         -0.49377270        1.93934735       -1.58807002
 C          1.43800425       -1.51015431       -1.48279482
 C          3.60489086       -2.26029115       -0.58223302
 C         -0.83126665        2.80473343        1.26490561
 C          1.92843284       -0.78068106        1.69937291
 C          2.90403472        1.25023290        0.56784101
 C         -0.92524711        3.04941085       -1.21449512
 C          0.61845462       -0.56607591       -2.15728247
 C          2.81514310       -1.32573667       -1.30595548
 C          5.08508373       -1.98447833       -0.49167718
 C         -1.16948376        3.49104512        2.57723397
 C         -1.08875430        3.52467181        0.09664698
 C          2.21253982       -1.85708728        2.72445879
 C          2.94841518        0.15616630        1.45558773
 C          4.12567938        2.15161824        0.55681210
 C         -1.33578341        4.00003525       -2.32454869
 H         -0.31209620       -0.94750483       -2.57547469
 H          1.13452951        0.15444800       -2.78812415
 H          1.57357624       -3.13743966       -0.53162124
 H          3.27994363       -0.45074390       -1.73070145
 H          5.26611355       -0.95135154       -0.20815889
 H          5.54332390       -2.65496779        0.23069833
 H          5.53656179       -2.15514390       -1.46802828
 H         -2.23712099        3.69295029        2.61864583
 H         -0.89178747        2.84733511        3.40804211
 H         -0.63281559        4.43386852        2.64966039
 H         -1.49812600        4.51653657        0.21295292
 H          2.85207419       -1.48883387        3.52003424
 H          1.27647504       -2.22628051        3.13596465
 H          2.71409944       -2.68293866        2.21901410
 H          3.84904426        0.05161795        2.04274846
 H          4.23137186        2.63708325        1.52461235
 H          5.02520113        1.57130201        0.36511095
 H          4.00941275        2.90977547       -0.21357611
 H         -0.77425985        4.92754844       -2.24520780
 H         -1.14107870        3.53728099       -3.28820321
 H         -2.39551992        4.22735913       -2.23857849
 N         -2.65117070        0.25810688       -0.05902028
 N         -1.70622235       -1.68024053       -0.16550585
 N         -1.55854718       -0.35689529       -0.21010171
 C         -3.63058770       -0.67700022        0.10031290
 C         -3.02023279       -1.95616021        0.03155972
 C         -5.00578913       -0.55660001        0.29927836
 C         -3.75855750       -3.12710856        0.15642389
 C         -5.72475348       -1.72219572        0.42223863
 C         -5.11359012       -2.98257921        0.35198154
 H         -5.46949232        0.41449454        0.35293887
 H         -3.28749535       -4.09559071        0.10309197
 H         -6.79194669       -1.67429756        0.57796915
 H         -5.72892169       -3.86354705        0.45551702
 H         -0.89656632       -2.29023132       -0.29521945
          57
  -94.8058883963000       4.656685596752534E-003 !mtd3
 RU         0.20977893        0.53563938       -0.26133081
 O          0.86773787       -2.63367761       -1.03587352
 O          3.13271067       -3.26383400       -0.04515097
 O         -0.38071224        1.64232372        1.36601006
 O          0.82545762       -0.84929015        1.12805296
 O          1.98328833        1.56967283       -0.21769181
 O         -0.50019511        1.93617881       -1.58801772
 C          1.44490560       -1.50494390       -1.48245725
 C          3.61391328       -2.24758283       -0.58089213
 C         -0.85268985        2.79569648        1.26492980
 C          1.93562499       -0.77163322        1.70002125
 C          2.90372178        1.26107233        0.56516803
 C         -0.94710363        3.04016793       -1.21441575
 C          0.62257682       -0.56393532       -2.15760050
 C          2.82154359       -1.31620029       -1.30577843
 C          5.09341561       -1.96806983       -0.49105765
 C         -1.20240267        3.47652216        2.57709388
 C         -1.11998362        3.51198856        0.09665511
 C          2.22357278       -1.84539595        2.72677165
 C          2.95262573        0.16782769        1.45377571
 C          4.12255658        2.16623900        0.55206225
 C         -1.36704681        3.98639487       -2.32469993
 H         -0.30700607       -0.94816476       -2.57537658
 H          1.13616169        0.15835693       -2.78841116
 H          1.58556366       -3.13101320       -0.53004246
 H          3.28366669       -0.44023828       -1.73142905
 H          5.27297594       -0.93072395       -0.22260083
 H          5.55128517       -2.62776855        0.24144978
 H          5.54672550       -2.15290931       -1.46403379
 H         -2.27444367        3.65318992        2.62101341
 H         -0.90776769        2.84079645        3.40823444
 H         -0.68795511        4.43182391        2.64650235
 H         -1.54418802        4.49760199        0.21288427
 H          1.28906916       -2.21302155        3.14319268
 H          2.72249475       -2.67287314        2.22141727
 H          2.86658575       -1.47535296        3.51865714
 H          3.85433370        0.06665275        2.03986305
 H          4.00740136        2.91763868       -0.22515600
 H          4.22133221        2.66047111        1.51625390
 H          5.02517850        1.58756015        0.37020569
 H         -0.81892138        4.92159535       -2.24245742
 H         -1.16272955        3.52755548       -3.28825022
 H         -2.43016716        4.19858273       -2.24198135
 N         -2.64764672        0.25103036       -0.05659994
 N         -1.69906091       -1.68539876       -0.16625312
 N         -1.55389124       -0.36173186       -0.20892892
 C         -3.62522219       -0.68613397        0.10169149
 C         -3.01256908       -1.96406018        0.03061927
 C         -5.00053149       -0.56829950        0.30123433
 C         -3.74899541       -3.13641544        0.15328684
 C         -5.71758147       -1.73530328        0.42202073
 C         -5.10429138       -2.99447553        0.34912707
 H         -5.46572121        0.40198592        0.35671153
 H         -3.27650368       -4.10408999        0.09805337
 H         -6.78485931       -1.68943558        0.57778711
 H         -5.71813071       -3.87669646        0.45073002
 H         -0.88808326       -2.29348410       -0.29690190
          57
  -94.8058883937000       4.656672784781832E-003 !md4
 RU         0.20799896        0.53495210       -0.26058096
 O          0.85658855       -2.63767924       -1.03462603
 O          3.12068955       -3.27629254       -0.04682826
 O         -0.37659130        1.64535725        1.36634105
 O          0.81909784       -0.85300709        1.12778717
 O          1.98575511        1.56171483       -0.21802018
 O         -0.49484663        1.93873036       -1.58763426
 C          1.43719143       -1.51085707       -1.48155345
 C          3.60458726       -2.26131359       -0.58246078
 C         -0.83071258        2.80583170        1.26498154
 C          1.92980603       -0.77966115        1.69930974
 C          2.90497696        1.24996987        0.56504582
 C         -0.92531468        3.04932935       -1.21450941
 C          0.61738042       -0.56695414       -2.15598128
 C          2.81452387       -1.32681681       -1.30593267
 C          5.08505652       -1.98633573       -0.49390017
 C         -1.16802174        3.49306427        2.57706164
 C         -1.08798268        3.52541377        0.09644352
 C          2.21450897       -1.85531690        2.72500779
 C          2.94989549        0.15658976        1.45363198
 C          4.12725943        2.15045058        0.55141835
 C         -1.33592842        3.99952196       -2.32491630
 H         -0.31340345       -0.94846665       -2.57359731
 H          1.13322776        0.15324093       -2.78739744
 H          1.57302383       -3.13775137       -0.52971588
 H          3.27928958       -0.45227265       -1.73163920
 H          5.54369353       -2.65626061        0.22874365
 H          5.53530176       -2.15850978       -1.47056152
 H          5.26712215       -0.95298951       -0.21185892
 H         -0.62860669        4.43431006        2.64989470
 H         -2.23508708        3.69814514        2.61767265
 H         -0.89272565        2.84856918        3.40806996
 H         -1.49670475        4.51759044        0.21237433
 H          2.71299971       -2.68281550        2.21917621
 H          2.85697029       -1.48740291        3.51837720
 H          1.27881022       -2.22210715        3.13950852
 H          3.85120739        0.05209851        2.03974450
 H          4.00930747        2.90962506       -0.21771011
 H          4.23660703        2.63455773        1.51947232
 H          5.02558175        1.56949658        0.35602763
 H         -1.14150002        3.53641350       -3.28840009
 H         -2.39557954        4.22703539       -2.23894772
 H         -0.77438317        4.92700602       -2.24616396
 N         -2.65166513        0.25809584       -0.05846973
 N         -1.70635035       -1.68014812       -0.16345069
 N         -1.55880503       -0.35680173       -0.20830496
 C         -3.63112774       -0.67711044        0.10016858
 C         -3.02052669       -1.95620107        0.03235623
 C         -5.00657359       -0.55690932        0.29761229
 C         -3.75878577       -3.12725493        0.15669739
 C         -5.72550991       -1.72260431        0.41990087
 C         -5.11408033       -2.98291093        0.35059976
 H         -5.47051772        0.41411374        0.35052471
 H         -3.28751484       -4.09567337        0.10404241
 H         -6.79290343       -1.67483966        0.57432718
 H         -5.72940058       -3.86396025        0.45354409
 H         -0.89659875       -2.29011745       -0.29276005
          57
  -94.8058883773000       4.656591971700609E-003 !mtd2
 RU         0.20808156        0.53538764       -0.26001087
 O          0.86166640       -2.63598574       -1.03423727
 O          3.12733281       -3.26950143       -0.04633009
 O         -0.37841561        1.64465782        1.36700058
 O          0.82112979       -0.85179820        1.12832081
 O          1.98458762        1.56430186       -0.21702376
 O         -0.49690795        1.93810727       -1.58701032
 C          1.44005330       -1.50825669       -1.48169889
 C          3.60909976       -2.25349891       -0.58206555
 C         -0.83905947        2.80258103        1.26563232
 C          1.93252623       -0.77849029        1.69848213
 C          2.90528538        1.25219325        0.56413903
 C         -0.93339884        3.04634349       -1.21379178
 C          0.61838764       -0.56589017       -2.15586389
 C          2.81712622       -1.32142548       -1.30647987
 C          5.08903164       -1.97578759       -0.49337926
 C         -1.18121922        3.48745680        2.57768966
 C         -1.09997721        3.52092263        0.09717040
 C          2.21878358       -1.85441300        2.72345409
 C          2.95219385        0.15792355        1.45157168
 C          4.12712662        2.15325640        0.54964160
 C         -1.34700429        3.99513492       -2.32427631
 H         -0.31202731       -0.94890387       -2.57290941
 H          1.13266514        0.15519963       -2.78751200
 H          1.57919861       -3.13461188       -0.52950469
 H          3.27985485       -0.44614488       -1.73286725
 H          5.54407300       -2.62525161        0.24995162
 H          5.54358427       -2.17762731       -1.46248269
 H          5.27093435       -0.93482437       -0.24122641
 H         -2.25044437        3.68073357        2.61989101
 H         -0.89768976        2.84673276        3.40883250
 H         -0.65214981        4.43464530        2.64874038
 H         -1.51431199        4.51075877        0.21314772
 H          2.86355276       -1.48715106        3.51523537
 H          1.28382369       -2.22046804        3.14024158
 H          2.71529413       -2.68230094        2.21629634
 H          3.85465451        0.05302802        2.03581059
 H          5.02591446        1.57256775        0.35563810
 H          4.00902479        2.91136819       -0.22050997
 H          4.23569578        2.63877916        1.51708676
 H         -0.78985529        4.92522356       -2.24429774
 H         -1.14911040        3.53329246       -3.28772246
 H         -2.40787535        4.21755544       -2.23948796
 N         -2.65096387        0.25542145       -0.05780740
 N         -1.70391870       -1.68192604       -0.16375081
 N         -1.55754174       -0.35841671       -0.20784452
 C         -3.62961864       -0.68072893        0.10011413
 C         -3.01790583       -1.95924598        0.03160892
 C         -5.00518121       -0.56173763        0.29737657
 C         -3.75526231       -3.13096237        0.15493356
 C         -5.72319283       -1.72809192        0.41875970
 C         -5.11071211       -2.98783549        0.34867839
 H         -5.46990742        0.40887833        0.35084856
 H         -3.28323142       -4.09897877        0.10172806
 H         -6.79064660       -1.68130272        0.57303240
 H         -5.72533293       -3.86945951        0.45084003
 H         -0.89359631       -2.29115164       -0.29274691
          57
  -94.8058883759000       4.656585073108410E-003 !mtd1
 RU         0.20773396        0.53575741       -0.25797987
 O          0.86383985       -2.63698835       -1.02515571
 O          3.13295278       -3.26810670       -0.04397267
 O         -0.37659325        1.64823905        1.36761271
 O          0.82869439       -0.84577194        1.13242489
 O          1.98238274        1.56822790       -0.22499453
 O         -0.50618693        1.93223696       -1.58682651
 C          1.44029260       -1.51002527       -1.47703757
 C          3.61262894       -2.25354866       -0.58411045
 C         -0.84259802        2.80384723        1.26443368
 C          1.94173267       -0.76791832        1.69870386
 C          2.90690408        1.26017343        0.55323392
 C         -0.94831443        3.03883224       -1.21537570
 C          0.61603007       -0.56996827       -2.15145191
 C          2.81775792       -1.32233305       -1.30659413
 C          5.09286599       -1.97528580       -0.50218286
 C         -1.18198486        3.49155552        2.57573359
 C         -1.11210561        3.51688535        0.09468740
 C          2.23359357       -1.83909994        2.72709387
 C          2.95877964        0.16950657        1.44479387
 C          4.12794354        2.16213825        0.52927898
 C         -1.37344225        3.98099907       -2.32713986
 H         -0.31473391       -0.95516379       -2.56572913
 H          1.12817553        0.15001340       -2.78610922
 H          1.58316323       -3.13418319       -0.52156482
 H          3.27909058       -0.44792257       -1.73625643
 H          5.27373379       -0.94196633       -0.21922404
 H          5.55644949       -2.64519433        0.21731054
 H          5.53894347       -2.14465852       -1.48122604
 H         -2.25257512        3.67577031        2.62394655
 H         -0.88785141        2.85677453        3.40775608
 H         -0.66068937        4.44353915        2.63943028
 H         -1.53138067        4.50481805        0.20909706
 H          2.87828440       -1.46651478        3.51646721
 H          1.30063166       -2.20689866        3.14680658
 H          2.73230412       -2.66708475        2.22231036
 H          3.86340807        0.06846871        2.02640050
 H          4.00298018        2.92044223       -0.23959479
 H          4.24465900        2.64714004        1.49600699
 H          5.02528153        1.58197086        0.32699615
 H         -2.43671312        4.19140483       -2.24127337
 H         -0.82689444        4.91752922       -2.24972267
 H         -1.17189857        3.51946116       -3.28996840
 N         -2.65054547        0.25156216       -0.05509490
 N         -1.70076644       -1.68487608       -0.15298461
 N         -1.55586055       -0.36133802       -0.19975869
 C         -3.62866395       -0.68541109        0.10128799
 C         -3.01517566       -1.96333971        0.03795644
 C         -5.00521505       -0.56763242        0.29223603
 C         -3.75167554       -3.13566018        0.16057493
 C         -5.72242232       -1.73458352        0.41264422
 C         -5.10815179       -2.99373859        0.34793207
 H         -5.47131107        0.40254740        0.34153384
 H         -3.27828950       -4.10322202        0.11136397
 H         -6.79065045       -1.68872523        0.56173273
 H         -5.72221363       -3.87588089        0.44894905
 H         -0.88942410       -2.29328309       -0.27932971
          57
  -94.8058883724000       4.656567826672624E-003 !mtd9
 RU         0.20773313        0.53599602       -0.25837418
 O          0.86218058       -2.63735919       -1.02744689
 O          3.13011845       -3.27128213       -0.04522810
 O         -0.37692409        1.64845270        1.36711464
 O          0.82634736       -0.84686516        1.13175172
 O          1.98322772        1.56694645       -0.22338000
 O         -0.50345912        1.93382858       -1.58725487
 C          1.43984781       -1.51035006       -1.47774380
 C          3.61087766       -2.25651588       -0.58390142
 C         -0.84093286        2.80485205        1.26399330
 C          1.93872179       -0.76987841        1.69949795
 C          2.90640058        1.25825501        0.55620090
 C         -0.94337597        3.04131404       -1.21583650
 C          0.61671027       -0.56908373       -2.15191370
 C          2.81724877       -1.32386103       -1.30596179
 C          5.09104052       -1.97835373       -0.49972130
 C         -1.18027200        3.49272398        2.57521370
 C         -1.10784655        3.51897998        0.09427842
 C          2.22903729       -1.84227412        2.72706580
 C          2.95632110        0.16748031        1.44772013
 C          4.12831564        2.15909660        0.53367646
 C         -1.36415481        3.98529592       -2.32771170
 H         -0.31403980       -0.95327844       -2.56716776
 H          1.12982430        0.15103431       -2.78564335
 H          1.58065303       -3.13562137       -0.52375576
 H          3.27967081       -0.44928581       -1.73413675
 H          5.27004281       -0.95224814       -0.19018040
 H          5.55752431       -2.66497428        0.20190523
 H          5.53518719       -2.12068464       -1.48381982
 H         -0.89159820        2.85546133        3.40724827
 H         -0.65393860        4.44179211        2.64136254
 H         -2.24993248        3.68275626        2.62087170
 H         -1.52525694        4.50770115        0.20870287
 H          1.29546883       -2.21008100        3.14541610
 H          2.72789228       -2.66998136        2.22197433
 H          2.87308015       -1.47084523        3.51750749
 H          3.85995024        0.06600174        2.03083636
 H          5.02368123        1.57916024        0.32195603
 H          4.00074168        2.92331171       -0.22887741
 H          4.25091249        2.63624718        1.50352544
 H         -2.42544111        4.20445553       -2.23969575
 H         -0.80980262        4.91746249       -2.25264539
 H         -1.16823214        3.52113767       -3.29044402
 N         -2.65088212        0.25282993       -0.05456699
 N         -1.70165162       -1.68368871       -0.15601720
 N         -1.55650271       -0.36012373       -0.20130874
 C         -3.62902801       -0.68412729        0.10179094
 C         -3.01588346       -1.96209996        0.03611202
 C         -5.00530696       -0.56635333        0.29473250
 C         -3.75242932       -3.13445807        0.15810754
 C         -5.72255483       -1.73333321        0.41462256
 C         -5.10862866       -2.99253094        0.34741413
 H         -5.47116784        0.40383668        0.34600086
 H         -3.27924861       -4.10202366        0.10701273
 H         -6.79055987       -1.68747544        0.56530834
 H         -5.72272488       -3.87468540        0.44811760
 H         -0.89059284       -2.29225495       -0.28366303
          57
  -94.8058883401000       4.656408669292669E-003 !mtd12
 RU         0.20804105        0.53552141       -0.25904744
 O          0.86450075       -2.63569263       -1.02970012
 O          3.13277008       -3.26588225       -0.04522072
 O         -0.37938832        1.64464213        1.36772406
 O          0.82358322       -0.84980725        1.13000213
 O          1.98382061        1.56582005       -0.21865094
 O         -0.49908641        1.93677409       -1.58649685
 C          1.44102497       -1.50799484       -1.47964339
 C          3.61256556       -2.25046289       -0.58369849
 C         -0.84463472        2.80071107        1.26602208
 C          1.93539600       -0.77494502        1.69909279
 C          2.90595812        1.25476037        0.56125513
 C         -0.93879434        3.04380072       -1.21350247
 C          0.61739384       -0.56749530       -2.15408279
 C          2.81818030       -1.31961722       -1.30712978
 C          5.09255049       -1.97169578       -0.49962162
 C         -1.19006674        3.48428630        2.57790208
 C         -1.10776057        3.51786984        0.09736100
 C          2.22337612       -1.84905168        2.72550480
 C          2.95443048        0.16157212        1.44988248
 C          4.12706273        2.15675504        0.54433886
 C         -1.35372045        3.99179655       -2.32417392
 H         -0.31305538       -0.95222372       -2.56948100
 H          1.13002896        0.15330652       -2.78738023
 H          1.58333282       -3.13290217       -0.52549186
 H          3.27936390       -0.44448587       -1.73548806
 H          5.27422069       -0.93194046       -0.24234990
 H          5.55139688       -2.62465366        0.23825123
 H          5.54337052       -2.16725308       -1.47168494
 H         -2.25984684        3.67466673        2.61905282
 H         -0.90563326        2.84409021        3.40914675
 H         -0.66362572        4.43287323        2.64981126
 H         -1.52560107        4.50626669        0.21301855
 H          2.72527362       -2.67494958        2.22045907
 H          2.86403092       -1.47826864        3.51901230
 H          1.28880209       -2.21896751        3.13973481
 H          3.85750007        0.05773303        2.03337213
 H          4.01394813        2.90500554       -0.23614461
 H          4.22663236        2.65516608        1.50626408
 H          5.02833863        1.57515626        0.36560365
 H         -0.79707897        4.92226149       -2.24485930
 H         -1.15595328        3.52973170       -3.28753384
 H         -2.41466636        4.21360377       -2.23889678
 N         -2.65099113        0.25349627       -0.05955179
 N         -1.70198547       -1.68324666       -0.15876869
 N         -1.55666547       -0.35972591       -0.20551084
 C         -3.62922031       -0.68316409        0.09795943
 C         -3.01622905       -1.96129649        0.03386901
 C         -5.00543539       -0.56492802        0.29106296
 C         -3.75289126       -3.13336929        0.15786797
 C         -5.72278693       -1.73163445        0.41295412
 C         -5.10900843       -2.99099178        0.34748788
 H         -5.47114603        0.40540572        0.34096317
 H         -3.27987500       -4.10108725        0.10814258
 H         -6.79073845       -1.68542399        0.56391369
 H         -5.72314356       -3.87292433        0.44988690
 H         -0.89094242       -2.29197813       -0.28531695
          57
  -94.8058883400000       4.656408176545139E-003 !md6
 RU         0.20803046        0.53507153       -0.26060548
 O          0.85677308       -2.63770461       -1.03495620
 O          3.12078429       -3.27658437       -0.04706065
 O         -0.37674978        1.64552296        1.36621193
 O          0.81880878       -0.85282354        1.12796848
 O          1.98587085        1.56169635       -0.21754421
 O         -0.49407963        1.93910933       -1.58776452
 C          1.43744637       -1.51081154       -1.48160691
 C          3.60473056       -2.26159644       -0.58257817
 C         -0.83182732        2.80561409        1.26479064
 C          1.92928091       -0.77942939        1.69993459
 C          2.90495565        1.24992641        0.56570250
 C         -0.92495034        3.04958241       -1.21472258
 C          0.61769195       -0.56674424       -2.15590555
 C          2.81473390       -1.32683784       -1.30580318
 C          5.08509813       -1.98620060       -0.49352896
 C         -1.17095815        3.49215364        2.57676049
 C         -1.08887284        3.52524800        0.09622531
 C          2.21375461       -1.85515751        2.72563472
 C          2.94946174        0.15678917        1.45457398
 C          4.12729014        2.15035247        0.55232191
 C         -1.33387397        4.00034685       -2.32524921
 H         -0.31309108       -0.94817023       -2.57360585
 H          1.13359739        0.15346046       -2.78725859
 H          1.57315822       -3.13797269       -0.53017772
 H          3.27960563       -0.45218124       -1.73116032
 H          5.26621240       -0.95517613       -0.20238582
 H          5.54512404       -2.66181380        0.22290537
 H          5.53450629       -2.14893073       -1.47215253
 H         -2.23817537        3.69657211        2.61633759
 H         -0.89614574        2.84753833        3.40782195
 H         -0.63218891        4.43369297        2.65048051
 H         -1.49815243        4.51720144        0.21209573
 H          1.27790390       -2.22289426        3.13893217
 H          2.71361988       -2.68206990        2.22023910
 H          2.85491686       -1.48685412        3.51987324
 H          3.85050721        0.05236618        2.04112423
 H          5.02624665        1.56893218        0.36135088
 H          4.01125543        2.90705675       -0.21952605
 H          4.23384134        2.63771404        1.51908175
 H         -2.39210327        4.23355545       -2.23687707
 H         -0.76711268        4.92495822       -2.24892933
 H         -1.14395343        3.53506240       -3.28864104
 N         -2.65158637        0.25801174       -0.05827513
 N         -1.70612515       -1.68010769       -0.16415730
 N         -1.55872207       -0.35674077       -0.20861458
 C         -3.63092811       -0.67733564        0.10023308
 C         -3.02023645       -1.95634461        0.03176489
 C         -5.00633319       -0.55730463        0.29800011
 C         -3.75838601       -3.12750001        0.15566977
 C         -5.72515441       -1.72310716        0.41990852
 C         -5.11364938       -2.98333464        0.34989754
 H         -5.47033999        0.41365619        0.35143481
 H         -3.28705105       -4.09585660        0.10248821
 H         -6.79252624       -1.67548931        0.57449594
 H         -5.72889316       -3.86447915        0.45244851
 H         -0.89635267       -2.29003108       -0.29357447
          57
  -94.8058883354000       4.656385510635217E-003 !mtd1
 RU         0.20788241        0.53483305       -0.26065160
 O          0.85944762       -2.63719179       -1.03433054
 O          3.12506598       -3.27378633       -0.04756819
 O         -0.37805751        1.64477325        1.36611021
 O          0.81862420       -0.85326933        1.12774600
 O          1.98510273        1.56245750       -0.21586968
 O         -0.49433804        1.93869510       -1.58793613
 C          1.43896176       -1.50989556       -1.48147153
 C          3.60756737       -2.25828433       -0.58336889
 C         -0.83386296        2.80459118        1.26459766
 C          1.92916623       -0.78023553        1.69964599
 C          2.90387469        1.25085788        0.56780572
 C         -0.92649563        3.04867451       -1.21491494
 C          0.61815265       -0.56681828       -2.15586778
 C          2.81609649       -1.32440251       -1.30615482
 C          5.08779048       -1.98160181       -0.49591157
 C         -1.17365944        3.49093038        2.57652338
 C         -1.09117804        3.52409141        0.09602217
 C          2.21396208       -1.85683516        2.72434014
 C          2.94894399        0.15668546        1.45537689
 C          4.12528839        2.15254598        0.55632209
 C         -1.33635738        3.99898134       -2.32547421
 H         -0.31230434       -0.94929839       -2.57331637
 H          1.13325163        0.15373141       -2.78748442
 H          1.57638196       -3.13678703       -0.52989554
 H          3.27978523       -0.44924687       -1.73179624
 H          5.53705624       -2.15019179       -1.47364225
 H          5.26865839       -0.94878790       -0.21110512
 H          5.54828724       -2.65288630        0.22428058
 H         -0.89984448        2.84593360        3.40763611
 H         -0.63434423        4.43212892        2.65090835
 H         -2.24077113        3.69602613        2.61533673
 H         -1.50131251        4.51569961        0.21185941
 H          2.85446399       -1.48893919        3.51929798
 H          1.27823076       -2.22581684        3.13679156
 H          2.71477563       -2.68274042        2.21823385
 H          3.84993647        0.05213546        2.04197270
 H          5.02534386        1.57214027        0.36749721
 H          4.00988955        2.90888585       -0.21598332
 H          4.22922289        2.64041228        1.52312579
 H         -0.77393318        4.92601019       -2.24673524
 H         -1.14211863        3.53549269       -3.28887151
 H         -2.39585762        4.22736019       -2.23953571
 N         -2.65161102        0.25719381       -0.05961222
 N         -1.70576281       -1.68082632       -0.16382027
 N         -1.55857960       -0.35746125       -0.20912024
 C         -3.63081857       -0.67821195        0.09929180
 C         -3.01988327       -1.95717716        0.03201861
 C         -5.00628463       -0.55819092        0.29661580
 C         -3.75792029       -3.12831533        0.15679652
 C         -5.72496462       -1.72398359        0.41945644
 C         -5.11323849       -2.98417277        0.35070526
 H         -5.47044292        0.41274888        0.34909506
 H         -3.28643922       -4.09665603        0.10460410
 H         -6.79236414       -1.67638879        0.57385027
 H         -5.72834859       -3.86532045        0.45403129
 H         -0.89580762       -2.29062147       -0.29231820
          57
  -94.8058883033000       4.656227344943297E-003 !mtd5
 RU         0.20764829        0.53510965       -0.25956330
 O          0.86008697       -2.63767899       -1.03124134
 O          3.12765813       -3.27267577       -0.04807076
 O         -0.37610333        1.64767258        1.36617882
 O          0.82070784       -0.85144316        1.12936074
 O          1.98470030        1.56320321       -0.21830662
 O         -0.49822273        1.93596377       -1.58810583
 C          1.43829808       -1.51043647       -1.48015218
 C          3.60874181       -2.25722664       -0.58522081
 C         -0.83276259        2.80705039        1.26337138
 C          1.93217843       -0.77792751        1.69939279
 C          2.90458316        1.25255043        0.56441093
 C         -0.93329644        3.04523475       -1.21634191
 C          0.61603153       -0.56841178       -2.15421163
 C          2.81558992       -1.32405265       -1.30706242
 C          5.08888728       -1.97935612       -0.50008872
 C         -1.16866343        3.49626425        2.57477646
 C         -1.09516735        3.52329091        0.09395123
 C          2.21895212       -1.85409774        2.72396992
 C          2.95125955        0.15914156        1.45290293
 C          4.12611977        2.15405554        0.55014134
 C         -1.35005406        3.99133321       -2.32792990
 H         -0.31473326       -0.95181666       -2.57011851
 H          1.12985800        0.15183699       -2.78720607
 H          1.57813455       -3.13661705       -0.52769548
 H          3.27812951       -0.44890606       -1.73396466
 H          5.55268555       -2.65710957        0.21186524
 H          5.53538629       -2.13648897       -1.48093738
 H          5.26872407       -0.94927568       -0.20476016
 H         -2.23760632        3.69020610        2.62116547
 H         -0.88181524        2.85800724        3.40668392
 H         -0.63882938        4.44340777        2.64042133
 H         -1.50704550        4.51428884        0.20874746
 H          2.71886524       -2.68018725        2.21724744
 H          2.86094979       -1.48586283        3.51756395
 H          1.28400910       -2.22295057        3.13833113
 H          3.85319586        0.05534293        2.03820125
 H          4.00428322        2.91699645       -0.21462596
 H          4.23984384        2.63306350        1.52020144
 H          5.02379717        1.57456713        0.34736164
 H         -0.79177390        4.92113436       -2.25263732
 H         -1.15614281        3.52660855       -3.29080095
 H         -2.41040559        4.21494527       -2.23983048
 N         -2.65180423        0.25613667       -0.05718238
 N         -1.70458781       -1.68132476       -0.15943430
 N         -1.55824041       -0.35788094       -0.20530886
 C         -3.63058795       -0.67983664        0.10103301
 C         -3.01875263       -1.95842853        0.03498585
 C         -5.00640854       -0.56067805        0.29637660
 C         -3.75615592       -3.13002468        0.15907849
 C         -5.72449702       -1.72691664        0.41841737
 C         -5.11185667       -2.98672322        0.35090676
 H         -5.47127335        0.40997383        0.34793859
 H         -3.28395878       -4.09806838        0.10788307
 H         -6.79213412       -1.67996617        0.57134835
 H         -5.72651794       -3.86824560        0.45367664
 H         -0.89425445       -2.29075662       -0.28731097
          57
  -94.8058883028000       4.656224881372123E-003 !mtd3
 RU         0.20830343        0.53717095       -0.25965229
 O          0.86704630       -2.63449512       -1.03347789
 O          3.13338675       -3.26974438       -0.04870253
 O         -0.38210186        1.64628167        1.36605078
 O          0.82507348       -0.84775321        1.12923369
 O          1.98252412        1.57006932       -0.21810303
 O         -0.50163509        1.93604955       -1.58812023
 C          1.44491178       -1.50609117       -1.48002675
 C          3.61454960       -2.25317835       -0.58366971
 C         -0.85031864        2.80104307        1.26352132
 C          1.93582831       -0.77054984        1.70016470
 C          2.90331538        1.26192194        0.56451923
 C         -0.94647921        3.04136449       -1.21616012
 C          0.62264835       -0.56412667       -2.15421217
 C          2.82179512       -1.31901455       -1.30465565
 C          5.09422679       -1.97374452       -0.49499789
 C         -1.19661552        3.48509922        2.57492196
 C         -1.11664038        3.51615983        0.09429223
 C          2.22511657       -1.84546232        2.72537196
 C          2.95231945        0.16943178        1.45399940
 C          4.12305484        2.16585753        0.54896744
 C         -1.36711240        3.98583821       -2.32769095
 H         -0.30686918       -0.94821285       -2.57230835
 H          1.13666783        0.15761916       -2.78534715
 H          1.58471333       -3.13320206       -0.52904565
 H          3.28452880       -0.44294166       -1.72943743
 H          5.27071971       -0.95193870       -0.16989882
 H          5.56154406       -2.66952537        0.19703453
 H          5.53929951       -2.10016461       -1.48080899
 H         -2.26800030        3.66557188        2.61957235
 H         -0.90339118        2.84968253        3.40677067
 H         -0.67879224        4.43871012        2.64231418
 H         -1.53828078        4.50302670        0.20915104
 H          1.29101470       -2.21621938        3.13993307
 H          2.72688797       -2.67077732        2.21924046
 H          2.86623209       -1.47525350        3.51876382
 H          3.85407284        0.06861589        2.04013792
 H          4.23663357        2.64562772        1.51867642
 H          5.02166697        1.58799580        0.34559402
 H          3.99906724        2.92811452       -0.21613613
 H         -1.16379163        3.52533195       -3.29064277
 H         -2.43014884        4.19830826       -2.24435422
 H         -0.81883063        4.92114555       -2.24748645
 N         -2.65005181        0.25030776       -0.05779688
 N         -1.69835279       -1.68486758       -0.16207489
 N         -1.55513247       -0.36105247       -0.20706342
 C         -3.62655398       -0.68808087        0.10044202
 C         -3.01174460       -1.96514473        0.03304916
 C         -5.00245358       -0.57225302        0.29712383
 C         -3.74626772       -3.13856450        0.15701714
 C         -5.71767577       -1.74026602        0.41912059
 C         -5.10212558       -2.99857375        0.35021180
 H         -5.46955581        0.39726743        0.34976750
 H         -3.27183423       -4.10544984        0.10471375
 H         -6.78527306       -1.69592754        0.57312421
 H         -5.71461438       -3.88161165        0.45294945
 H         -0.88658635       -2.29223865       -0.29091807
          57
  -94.8058883013000       4.656217490596405E-003 !mtd9
 RU         0.20771308        0.53488192       -0.25814486
 O          0.86089853       -2.63875253       -1.02482585
 O          3.12998426       -3.27056389       -0.04372821
 O         -0.37443384        1.64913491        1.36700209
 O          0.82661593       -0.84724191        1.13257367
 O          1.98368960        1.56508337       -0.22534223
 O         -0.50391046        1.93194993       -1.58760620
 C          1.43784226       -1.51218265       -1.47704258
 C          3.60998573       -2.25628712       -0.58410740
 C         -0.83646526        2.80627247        1.26324484
 C          1.93951404       -0.77040690        1.69923636
 C          2.90705974        1.25682265        0.55420519
 C         -0.94208625        3.04030011       -1.21667563
 C          0.61400719       -0.57184123       -2.15156921
 C          2.81541275       -1.32502246       -1.30683291
 C          5.09033350       -1.97851422       -0.50246139
 C         -1.17277938        3.49609312        2.57421724
 C         -1.10387241        3.51959314        0.09316214
 C          2.23038285       -1.84218130        2.72729155
 C          2.95742765        0.16624325        1.44593457
 C          4.12798582        2.15899731        0.53249937
 C         -1.36361201        3.98350796       -2.32893209
 H         -0.31712012       -0.95652132       -2.56550262
 H          1.12647373        0.14756560       -2.78662002
 H          1.57997722       -3.13604621       -0.52093646
 H          3.27701181       -0.45087375       -1.73675533
 H          5.27158437       -0.94496576       -0.22058706
 H          5.55371044       -2.64786998        0.21767829
 H          5.53632319       -2.14906072       -1.48134658
 H         -2.24209895        3.68769799        2.62135765
 H         -0.88369123        2.85934411        3.40650069
 H         -0.64497952        4.44447749        2.63843696
 H         -1.51955955        4.50909143        0.20714322
 H          2.87135363       -1.46885684        3.51936092
 H          1.29683708       -2.21269265        3.14330029
 H          2.73294550       -2.66835601        2.22339433
 H          3.86146585        0.06466776        2.02836797
 H          4.00488012        2.91650316       -0.23746257
 H          4.24200872        2.64508857        1.49901972
 H          5.02597742        1.57881155        0.33327803
 H         -1.16983820        3.51802308       -3.29146097
 H         -2.42449571        4.20399990       -2.23940589
 H         -0.80806162        4.91512043       -2.25587139
 N         -2.65065867        0.25406759       -0.05253706
 N         -1.70359951       -1.68346560       -0.15506846
 N         -1.55698318       -0.36000757       -0.19969586
 C         -3.62984479       -0.68187632        0.10336403
 C         -3.01816258       -1.96050166        0.03684044
 C         -5.00597951       -0.56260489        0.29639619
 C         -3.75614140       -3.13207269        0.15780762
 C         -5.72464612       -1.72881886        0.41523908
 C         -5.11221220       -2.98868276        0.34698834
 H         -5.47066832        0.40811055        0.34837853
 H         -3.28415175       -4.10017693        0.10591800
 H         -6.79261479       -1.68180820        0.56583191
 H         -5.72738891       -3.87019062        0.44675626
 H         -0.89311042       -2.29279850       -0.28258316
          57
  -94.8058882916000       4.656169697131291E-003 !mtd9
 RU         0.20766852        0.53548117       -0.26006317
 O          0.85688393       -2.63759317       -1.03267664
 O          3.12193616       -3.27529799       -0.04676822
 O         -0.37503322        1.64676431        1.36693291
 O          0.81972349       -0.85177549        1.12857427
 O          1.98574740        1.56181402       -0.21926421
 O         -0.49674294        1.93854079       -1.58705777
 C          1.43679139       -1.51093458       -1.48090616
 C          3.60515761       -2.26036728       -0.58315888
 C         -0.82973308        2.80702509        1.26561277
 C          1.93109222       -0.77880864        1.69880413
 C          2.90619811        1.24939789        0.56205428
 C         -0.92884916        3.04852260       -1.21390193
 C          0.61623340       -0.56758109       -2.15514846
 C          2.81423800       -1.32641164       -1.30641883
 C          5.08563444       -1.98512793       -0.49601220
 C         -1.16540550        3.49481206        2.57778353
 C         -1.09004668        3.52531501        0.09694540
 C          2.21621516       -1.85396291        2.72492629
 C          2.95164957        0.15641689        1.45113702
 C          4.12938195        2.14864720        0.54580622
 C         -1.34293629        3.99725542       -2.32426401
 H         -0.31480660       -0.94951731       -2.57178391
 H          1.13139730        0.15238693       -2.78736674
 H          1.57409103       -3.13721519       -0.52829127
 H          3.27845530       -0.45200731       -1.73299200
 H          5.26820067       -0.94983015       -0.22169381
 H          5.54394076       -2.65008138        0.23142252
 H          5.53592178       -2.16488400       -1.47131194
 H         -2.23440185        3.68822446        2.62467584
 H         -0.87817379        2.85577656        3.40893918
 H         -0.63600171        4.44207890        2.64433942
 H         -1.49980552        4.51706261        0.21291962
 H          2.71363291       -2.68209139        2.21909746
 H          2.85976763       -1.48594613        3.51734668
 H          1.28072578       -2.21984333        3.14067946
 H          3.85377841        0.05136617        2.03587194
 H          5.02786005        1.56590971        0.35670136
 H          4.01394723        2.90322795       -0.22820585
 H          4.23624680        2.63880445        1.51112170
 H         -2.40339759        4.22097957       -2.23778683
 H         -0.78456538        4.92671025       -2.24576847
 H         -1.14735496        3.53457934       -3.28774479
 N         -2.65248934        0.25763558       -0.05847729
 N         -1.70560618       -1.68003094       -0.16025055
 N         -1.55902445       -0.35653761       -0.20642025
 C         -3.63151753       -0.67815920        0.09974837
 C         -3.01979505       -1.95679871        0.03415857
 C         -5.00736957       -0.55894903        0.29489411
 C         -3.75716773       -3.12838019        0.15877772
 C         -5.72543755       -1.72514457        0.41749546
 C         -5.11283809       -2.98501362        0.35063764
 H         -5.47241642        0.41162097        0.34615129
 H         -3.28484572       -4.09637339        0.10794332
 H         -6.79307185       -1.67810585        0.57038722
 H         -5.72757506       -3.86643003        0.45389936
 H         -0.89536104       -2.28954280       -0.28834872
          57
  -94.8058882880000       4.656151959513502E-003 !mtd1
 RU         0.20901970        0.53548749       -0.26157712
 O          0.86300643       -2.63436803       -1.03763215
 O          3.12704319       -3.26821187       -0.04747158
 O         -0.37900040        1.64197991        1.36676356
 O          0.82206409       -0.85216332        1.12625873
 O          1.98452534        1.56606028       -0.21639244
 O         -0.49727439        1.93900145       -1.58708345
 C          1.44159699       -1.50624946       -1.48371405
 C          3.60953705       -2.25188585       -0.58201947
 C         -0.84269321        2.79884093        1.26677391
 C          1.93226124       -0.77723524        1.69855164
 C          2.90412400        1.25516153        0.56655679
 C         -0.93765587        3.04518474       -1.21240806
 C          0.62060013       -0.56368856       -2.15837854
 C          2.81849546       -1.31930855       -1.30674276
 C          5.08929668       -1.97414739       -0.49092998
 C         -1.18630552        3.48116403        2.57976801
 C         -1.10577883        3.51766410        0.09915511
 C          2.21801309       -1.85280747        2.72404710
 C          2.95094557        0.16077259        1.45382655
 C          4.12450145        2.15825195        0.55490692
 C         -1.35424637        3.99418948       -2.32160407
 H         -0.30948698       -0.94649777       -2.57632726
 H          1.13534211        0.15794646       -2.78901457
 H          1.58031560       -3.13300775       -0.53227414
 H          3.28169828       -0.44368702       -1.73192513
 H          5.27040933       -0.93507804       -0.23043852
 H          5.54442719       -2.62902532        0.24756960
 H          5.54430636       -2.16784262       -1.46141718
 H         -0.90054002        2.84022365        3.40998543
 H         -0.66001243        4.42981683        2.65179288
 H         -2.25608405        3.67119372        2.62266668
 H         -1.52309371        4.50611011        0.21626837
 H          2.86037748       -1.48455070        3.51732355
 H          1.28269384       -2.22037195        3.13869618
 H          2.71695722       -2.67985537        2.21793826
 H          3.85231957        0.05727181        2.03999645
 H          4.22923632        2.64478338        1.52228145
 H          5.02489801        1.57901749        0.36409523
 H          4.00735458        2.91558783       -0.21616291
 H         -2.41397333        4.21995695       -2.23190229
 H         -0.79382456        4.92263146       -2.24492332
 H         -1.16202328        3.53121226       -3.28564524
 N         -2.64981039        0.25419714       -0.06222104
 N         -1.70163266       -1.68286480       -0.16341699
 N         -1.55603307       -0.35942329       -0.21074448
 C         -3.62790460       -0.68212556        0.09800537
 C         -3.01543479       -1.96045676        0.03277489
 C         -5.00352814       -0.56339466        0.29495452
 C         -3.75202987       -3.13225630        0.15975319
 C         -5.72080663       -1.72983690        0.41979441
 C         -5.10752134       -2.98939573        0.35343419
 H         -5.46881361        0.40710272        0.34561232
 H         -3.27938607       -4.10012617        0.10940600
 H         -6.78828642       -1.68325184        0.57394050
 H         -5.72154497       -3.87109373        0.45846789
 H         -0.89100742       -2.29180024       -0.29189989
          57
  -94.8058882605000       4.656016465757922E-003 !mtd5
 RU         0.20883233        0.53609531       -0.26110921
 O          0.86314642       -2.63408144       -1.03746808
 O          3.12742312       -3.26803187       -0.04754505
 O         -0.37955628        1.64287279        1.36691091
 O          0.82160518       -0.85176721        1.12664497
 O          1.98469459        1.56605385       -0.21561889
 O         -0.49636111        1.93991182       -1.58688505
 C          1.44177843       -1.50593869       -1.48359509
 C          3.60979825       -2.25161559       -0.58201050
 C         -0.84410535        2.79936975        1.26670406
 C          1.93209252       -0.77777158        1.69850698
 C          2.90452444        1.25444056        0.56678916
 C         -0.93705147        3.04607296       -1.21248796
 C          0.62068505       -0.56322671       -2.15789996
 C          2.81866112       -1.31907002       -1.30668850
 C          5.08964394       -1.97422112       -0.49154930
 C         -1.18966937        3.48114447        2.57947083
 C         -1.10669933        3.51821706        0.09898547
 C          2.21773221       -1.85419895        2.72311177
 C          2.95120860        0.15973693        1.45368203
 C          4.12496924        2.15743533        0.55548071
 C         -1.35278102        3.99515936       -2.32193484
 H         -0.30950192       -0.94590870       -2.57573691
 H          1.13534476        0.15849537       -2.78850270
 H          1.58032070       -3.13276119       -0.53214628
 H          3.28180505       -0.44341662       -1.73185414
 H          5.27161117       -0.93330847       -0.23932702
 H          5.54362839       -2.62382674        0.25229030
 H          5.54527547       -2.17629855       -1.46007203
 H         -0.90152828        2.84159788        3.40994230
 H         -0.66680833        4.43172059        2.65093092
 H         -2.26013670        3.66732320        2.62251858
 H         -1.52474198        4.50638066        0.21589043
 H          2.86240114       -1.48753112        3.51523869
 H          1.28251600       -2.22011297        3.13946063
 H          2.71402844       -2.68207115        2.21570784
 H          3.85281326        0.05552117        2.03935207
 H          4.22428283        2.65015312        1.52034171
 H          5.02655787        1.57735049        0.37331846
 H          4.01157944        2.91010531       -0.22069716
 H         -0.79910710        4.92713040       -2.23979519
 H         -1.15214161        3.53561728       -3.28590850
 H         -2.41455487        4.21358840       -2.23797432
 N         -2.65048228        0.25406886       -0.06176503
 N         -1.70115536       -1.68236976       -0.16372405
 N         -1.55633004       -0.35883262       -0.21050685
 C         -3.62803130       -0.68291958        0.09800622
 C         -3.01477888       -1.96084387        0.03224586
 C         -5.00376446       -0.56521671        0.29482683
 C         -3.75060122       -3.13320955        0.15842643
 C         -5.72028765       -1.73220084        0.41889388
 C         -5.10620885       -2.99134255        0.35191152
 H         -5.46975253        0.40492262        0.34592564
 H         -3.27726051       -4.10071585        0.10767766
 H         -6.78782489       -1.68639775        0.57286408
 H         -5.71968642       -3.87349387        0.45632643
 H         -0.89021311       -2.29090609       -0.29219911
          57
  -94.8058882595000       4.656011538770012E-003 !mtd9
 RU         0.20768211        0.53619655       -0.25844589
 O          0.86338397       -2.63640297       -1.02759087
 O          3.13136721       -3.26940291       -0.04440616
 O         -0.37823725        1.64697067        1.36774634
 O          0.82744063       -0.84666370        1.13116228
 O          1.98257206        1.56817329       -0.22320501
 O         -0.50404910        1.93450032       -1.58656440
 C          1.44084002       -1.50916886       -1.47768249
 C          3.61201058       -2.25479155       -0.58348511
 C         -0.84353386        2.80294004        1.26539601
 C          1.93983242       -0.76918136        1.69878477
 C          2.90659177        1.25917172        0.55522704
 C         -0.94506591        3.04126395       -1.21430497
 C          0.61761313       -0.56828226       -2.15222953
 C          2.81821877       -1.32242869       -1.30578103
 C          5.09228634       -1.97710172       -0.49993345
 C         -1.18431543        3.48915138        2.57709679
 C         -1.11074296        3.51765463        0.09615235
 C          2.23036950       -1.84103352        2.72684861
 C          2.95734664        0.16810623        1.44634004
 C          4.12824968        2.16032727        0.53212810
 C         -1.36686535        3.98567775       -2.32543298
 H         -0.31285634       -0.95284433       -2.56776739
 H          1.13066574        0.15203879       -2.78576121
 H          1.58173586       -3.13441139       -0.52370425
 H          3.28049962       -0.44793928       -1.73428139
 H          5.27297260       -0.94574464       -0.20971312
 H          5.55587779       -2.65175551        0.21508977
 H          5.53837435       -2.13948149       -1.48011913
 H         -0.66370740        4.44141077        2.64220947
 H         -2.25506288        3.67260770        2.62464428
 H         -0.89046840        2.85367757        3.40869299
 H         -1.52933800        4.50580711        0.21118205
 H          1.29707755       -2.20625906        3.14811508
 H          2.72588070       -2.67049615        2.22123818
 H          2.87739739       -1.47028190        3.51516512
 H          3.86145864        0.06652768        2.02864894
 H          5.02407999        1.58030949        0.32266731
 H          4.00113637        2.92301784       -0.23203374
 H          4.24956180        2.63952863        1.50114484
 H         -2.43010924        4.19706123       -2.24161992
 H         -0.81950835        4.92151151       -2.24519437
 H         -1.16363198        3.52552717       -3.28857223
 N         -2.65083768        0.25180235       -0.05710144
 N         -1.70074773       -1.68455266       -0.15449000
 N         -1.55606607       -0.36098620       -0.20169598
 C         -3.62878880       -0.68526966        0.09964491
 C         -3.01506618       -1.96312371        0.03677724
 C         -5.00531632       -0.56767018        0.29091561
 C         -3.75126346       -3.13554920        0.16043002
 C         -5.72219940       -1.73472281        0.41229754
 C         -5.10768623       -2.99379776        0.34825788
 H         -5.47161739        0.40245954        0.33994777
 H         -3.27770909       -4.10305100        0.11139243
 H         -6.79043929       -1.68903554        0.56139982
 H         -5.72159726       -3.87601295        0.44974833
 H         -0.88938747       -2.29284941       -0.28115576
          57
  -94.8058882426000       4.655928273819995E-003 !mtd3
 RU         0.20774975        0.53494550       -0.25836066
 O          0.85874731       -2.63915867       -1.02555119
 O          3.12684917       -3.27331922       -0.04399245
 O         -0.37342293        1.64911459        1.36719366
 O          0.82718588       -0.84730583        1.13199514
 O          1.98372021        1.56518190       -0.22606085
 O         -0.50353285        1.93270947       -1.58727691
 C          1.43678543       -1.51297162       -1.47738497
 C          3.60791307       -2.25933866       -0.58394601
 C         -0.83458132        2.80664792        1.26390135
 C          1.94006426       -0.77012657        1.69869987
 C          2.90714358        1.25726290        0.55355796
 C         -0.94042158        3.04141378       -1.21596610
 C          0.61381883       -0.57174644       -2.15176651
 C          2.81447329       -1.32717291       -1.30678194
 C          5.08833942       -1.98231167       -0.50091990
 C         -1.17052970        3.49611433        2.57515722
 C         -1.10147564        3.52054577        0.09406724
 C          2.23079967       -1.84145593        2.72726362
 C          2.95761276        0.16695798        1.44559534
 C          4.12867084        2.15860493        0.53033122
 C         -1.36138411        3.98538603       -2.32778492
 H         -0.31762066       -0.95556750       -2.56579986
 H          1.12693841        0.14734735       -2.78664983
 H          1.57727712       -3.13733601       -0.52181741
 H          3.27708537       -0.45333829       -1.73625823
 H          5.26918865       -0.95189733       -0.20738702
 H          5.55239045       -2.65923371        0.21166983
 H          5.53371846       -2.14135882       -1.48196172
 H         -0.64230429        4.44423569        2.63970416
 H         -2.23976395        3.68817072        2.62248693
 H         -0.88164836        2.85890565        3.40716805
 H         -1.51630133        4.51036745        0.20837868
 H          1.29741514       -2.20898652        3.14627831
 H          2.72954122       -2.66957431        2.22275035
 H          2.87508302       -1.46919212        3.51712317
 H          3.86159393        0.06580217        2.02820093
 H          4.24705874        2.64113660        1.49807452
 H          5.02535399        1.57834712        0.32530808
 H          4.00321792        2.91877598       -0.23661963
 H         -2.42281364        4.20394098       -2.23978445
 H         -0.80757827        4.91784998       -2.25258097
 H         -1.16531403        3.52140827       -3.29057254
 N         -2.65093096        0.25463207       -0.05368253
 N         -1.70374101       -1.68298933       -0.15338390
 N         -1.55718485       -0.35960080       -0.19957972
 C         -3.63022488       -0.68117702        0.10247550
 C         -3.01840445       -1.95984762        0.03808112
 C         -5.00652388       -0.56179084        0.29420712
 C         -3.75630088       -3.13132973        0.16025665
 C         -5.72514775       -1.72792919        0.41415560
 C         -5.11252012       -2.98781816        0.34831160
 H         -5.47137411        0.40892290        0.34467054
 H         -3.28418033       -4.09945079        0.10996636
 H         -6.79322958       -1.68079943        0.56390130
 H         -5.72766641       -3.86926424        0.44880993
 H         -0.89323932       -2.29239233       -0.28054238
          57
  -94.8058882373000       4.655902161387107E-003 !mtd5
 RU         0.20731494        0.53515420       -0.25791806
 O          0.86259875       -2.63816643       -1.02387544
 O          3.13225111       -3.26988708       -0.04350459
 O         -0.37573902        1.64877852        1.36735247
 O          0.82800490       -0.84613320        1.13285992
 O          1.98231703        1.56704090       -0.22545496
 O         -0.50583513        1.93159419       -1.58720949
 C          1.43936778       -1.51153972       -1.47629033
 C          3.61187937       -2.25557930       -0.58404741
 C         -0.83877737        2.80553317        1.26377705
 C          1.94123765       -0.76861199        1.69878071
 C          2.90673095        1.25914179        0.55297705
 C         -0.94529651        3.03936915       -1.21612628
 C          0.61516720       -0.57147914       -2.15082850
 C          2.81688821       -1.32419641       -1.30625524
 C          5.09224061       -1.97755626       -0.50317843
 C         -1.17533752        3.49505517        2.57485254
 C         -1.10723929        3.51853727        0.09375217
 C          2.23329260       -1.83992564        2.72698970
 C          2.95844153        0.16862097        1.44469344
 C          4.12774250        2.16113750        0.52898843
 C         -1.36849153        3.98201937       -2.32821520
 H         -0.31569331       -0.95664128       -2.56492727
 H          1.12739157        0.14818213       -2.78579195
 H          1.58164560       -3.13536954       -0.52010898
 H          3.27836470       -0.45000153       -1.73621707
 H          5.53658318       -2.13873980       -1.48435862
 H          5.27299149       -0.94637641       -0.21232487
 H          5.55746468       -2.65264343        0.21038556
 H         -0.64923321        4.44441617        2.63847265
 H         -2.24497363        3.68472349        2.62278168
 H         -0.88449537        2.85902137        3.40707604
 H         -1.52395514        4.50759442        0.20781455
 H          2.87715456       -1.46708036        3.51692413
 H          1.30036758       -2.20867022        3.14594275
 H          2.73306967       -2.66729947        2.22226412
 H          3.86305394        0.06750793        2.02632259
 H          5.02494217        1.58110880        0.32567837
 H          4.00230487        2.91995409       -0.23930599
 H          4.24508367        2.64546175        1.49597951
 H         -1.17361684        3.51718087       -3.29083147
 H         -2.42985755        4.20025232       -2.23879808
 H         -0.81490225        4.91476155       -2.25477902
 N         -2.65075340        0.25256987       -0.05391526
 N         -1.70259664       -1.68459008       -0.15343449
 N         -1.55661894       -0.36112437       -0.19925362
 C         -3.62962410       -0.68369657        0.10194886
 C         -3.01723586       -1.96209643        0.03746019
 C         -5.00597431       -0.56484554        0.29368639
 C         -3.75471368       -3.13385522        0.15959571
 C         -5.72412812       -1.73125132        0.41372179
 C         -5.11097272       -2.99088507        0.34777233
 H         -5.47117486        0.40571704        0.34392317
 H         -3.28223074       -4.10180806        0.10937797
 H         -6.79222744       -1.68456822        0.56349003
 H         -5.72574203       -3.87256775        0.44850056
 H         -0.89175176       -2.29354178       -0.28037800
          57
  -94.8058882331000       4.655881468706960E-003 !mtd1
 RU         0.20785653        0.53537476       -0.25793889
 O          0.85987250       -2.63867284       -1.02493131
 O          3.12843646       -3.27224177       -0.04414719
 O         -0.37435368        1.64963447        1.36719436
 O          0.82767208       -0.84624954        1.13288467
 O          1.98352797        1.56612279       -0.22592131
 O         -0.50444310        1.93219759       -1.58728967
 C          1.43745929       -1.51230955       -1.47695131
 C          3.60909739       -2.25827024       -0.58445483
 C         -0.83745696        2.80635291        1.26349653
 C          1.94071172       -0.76888728        1.69924940
 C          2.90732094        1.25825473        0.55326101
 C         -0.94311886        3.04035698       -1.21641530
 C          0.61407061       -0.57140865       -2.15124098
 C          2.81513005       -1.32612571       -1.30674832
 C          5.08952905       -1.98101508       -0.50236828
 C         -1.17460368        3.49575167        2.57448191
 C         -1.10537789        3.51950730        0.09343004
 C          2.23194777       -1.84014140        2.72774330
 C          2.95816978        0.16810362        1.44549039
 C          4.12883624        2.15959820        0.52946570
 C         -1.36475311        3.98347655       -2.32869543
 H         -0.31728864       -0.95553025       -2.56517842
 H          1.12684229        0.14790711       -2.78614962
 H          1.57867149       -3.13652445       -0.52124005
 H          3.27739051       -0.45217331       -1.73636254
 H          5.53365696       -2.13537813       -1.48470577
 H          5.27019677       -0.95179735       -0.20449060
 H          5.55485647       -2.66071928        0.20672573
 H         -0.88467148        2.85936379        3.40674879
 H         -0.64805595        4.44482984        2.63871032
 H         -2.24417709        3.68594354        2.62165927
 H         -1.52183444        4.50868015        0.20741899
 H          2.87649243       -1.46774120        3.51730342
 H          1.29876938       -2.20766032        3.14717790
 H          2.73056024       -2.66829600        2.22318754
 H          3.86240383        0.06707398        2.02773318
 H          5.02520087        1.57942146        0.32280160
 H          4.00255786        2.92043724       -0.23668064
 H          4.24845991        2.64123210        1.49750053
 H         -2.42611350        4.20213327       -2.24029870
 H         -0.81085949        4.91597730       -2.25451340
 H         -1.16913354        3.51876914       -3.29122234
 N         -2.65085388        0.25368790       -0.05333791
 N         -1.70257525       -1.68340925       -0.15272064
 N         -1.55668960       -0.35996230       -0.19876567
 C         -3.62963410       -0.68264934        0.10278784
 C         -3.01717230       -1.96099663        0.03810385
 C         -5.00606284       -0.56405220        0.29414934
 C         -3.75450271       -3.13290974        0.15965346
 C         -5.72412593       -1.73059576        0.41337547
 C         -5.11084707       -2.99016729        0.34722796
 H         -5.47148023        0.40640553        0.34437188
 H         -3.28175314       -4.10073991        0.10965320
 H         -6.79229742       -1.68409679        0.56267417
 H         -5.72555754       -3.87193374        0.44758082
 H         -0.89178763       -2.29244673       -0.27993406
          57
  -94.8058882146000       4.655790323232403E-003 !mtd3
 RU         0.20756204        0.53889386       -0.25791838
 O          0.87457559       -2.63158323       -1.03079962
 O          3.14326952       -3.26271290       -0.04851697
 O         -0.38780426        1.64586613        1.36743678
 O          0.82771846       -0.84477667        1.13072431
 O          1.97983024        1.57512509       -0.21635151
 O         -0.50494101        1.93603152       -1.58684256
 C          1.44997227       -1.50220500       -1.47803102
 C          3.62201680       -2.24546802       -0.58427863
 C         -0.86409345        2.79730358        1.26465918
 C          1.93959578       -0.76732866        1.69935001
 C          2.90320209        1.26646909        0.56298294
 C         -0.95673685        3.03859999       -1.21504659
 C          0.62533812       -0.56198909       -2.15188473
 C          2.82660643       -1.31251453       -1.30402813
 C          5.10153724       -1.96435852       -0.49891609
 C         -1.21738836        3.47833114        2.57574951
 C         -1.13299474        3.51126838        0.09532790
 C          2.23149408       -1.84212400        2.72395393
 C          2.95540270        0.17285211        1.45092397
 C          4.12274498        2.17059674        0.54441610
 C         -1.37979125        3.98169588       -2.32682398
 H         -0.30333026       -0.94835578       -2.56979535
 H          1.13761813        0.16071820       -2.78334305
 H          1.59386646       -3.12951364       -0.52797326
 H          3.28733337       -0.43576419       -1.72955757
 H          5.27809226       -0.93989192       -0.18259133
 H          5.56987261       -2.65439131        0.19810486
 H          5.54572594       -2.09899503       -1.48406122
 H         -2.28913841        3.65698441        2.61615122
 H         -0.92646171        2.84205412        3.40766168
 H         -0.70141441        4.43259944        2.64701808
 H         -1.56131353        4.49527972        0.20996580
 H          1.29823125       -2.21627543        3.13733130
 H          2.73670758       -2.66534454        2.21785605
 H          2.87050281       -1.47023742        3.51826873
 H          3.85894424        0.07150424        2.03419943
 H          4.24286428        2.64524573        1.51580422
 H          5.01992915        1.59370899        0.33207354
 H          3.99396354        2.93670967       -0.21601932
 H         -0.83618433        4.91956695       -2.24491142
 H         -1.17227264        3.52283710       -3.28966100
 H         -2.44399467        4.18900437       -2.24548749
 N         -2.65048127        0.24551381       -0.06040296
 N         -1.69371433       -1.68742214       -0.15947511
 N         -1.55369711       -0.36336847       -0.20640103
 C         -3.62491367       -0.69504862        0.09734425
 C         -3.00678920       -1.97070206        0.03336180
 C         -5.00156234       -0.58234469        0.29063206
 C         -3.73865563       -3.14573545        0.15771001
 C         -5.71414325       -1.75193083        0.41291272
 C         -5.09528555       -3.00881315        0.34760457
 H         -5.47119895        0.38609928        0.34046616
 H         -3.26166503       -4.11150839        0.10818669
 H         -6.78223277       -1.71001622        0.56413401
 H         -5.70581403       -3.89319944        0.45039079
 H         -0.88028211       -2.29294141       -0.28631879
          57
  -94.8058882117000       4.655776035682807E-003 !mtd9
 RU         0.20784763        0.53473440       -0.25905274
 O          0.85736787       -2.63918105       -1.02812524
 O          3.12458878       -3.27427561       -0.04546808
 O         -0.37267673        1.64854516        1.36697521
 O          0.82532021       -0.84901461        1.13071229
 O          1.98454572        1.56364431       -0.22473421
 O         -0.50227018        1.93358220       -1.58742279
 C          1.43588658       -1.51288352       -1.47896490
 C          3.60619588       -2.25977278       -0.58404309
 C         -0.83089147        2.80729501        1.26412891
 C          1.93783177       -0.77304853        1.69831899
 C          2.90693993        1.25480103        0.55574056
 C         -0.93763047        3.04272812       -1.21563628
 C          0.61354338       -0.57097995       -2.15312015
 C          2.81352886       -1.32736503       -1.30734569
 C          5.08652185       -1.98288264       -0.49907515
 C         -1.16382940        3.49760984        2.57570913
 C         -1.09695180        3.52194846        0.09457120
 C          2.22737327       -1.84577803        2.72575257
 C          2.95607657        0.16370683        1.44689003
 C          4.12835144        2.15635859        0.53538963
 C         -1.35811422        3.98737208       -2.32706074
 H         -0.31792707       -0.95419284       -2.56763000
 H          1.12715115        0.14826118       -2.78744104
 H          1.57569498       -3.13790509       -0.52450093
 H          3.27650027       -0.45329624       -1.73595893
 H          5.26746629       -0.95050537       -0.21271296
 H          5.54839695       -2.65512679        0.21933883
 H          5.53420077       -2.14959306       -1.47782966
 H         -2.23214021        3.69459874        2.62317815
 H         -0.87776476        2.85877471        3.40744242
 H         -0.63122954        4.44326852        2.64064082
 H         -1.50964503        4.51261285        0.20931445
 H          2.87023998       -1.47436406        3.51716948
 H          1.29346533       -2.21426806        3.14274770
 H          2.72726512       -2.67298133        2.22087307
 H          3.85947042        0.06163512        2.03023895
 H          4.00630227        2.91416025       -0.23444384
 H          4.24164732        2.64210215        1.50216500
 H          5.02630112        1.57588537        0.33682106
 H         -0.79927729        4.91709611       -2.25493833
 H         -1.16760701        3.52132814       -3.28996596
 H         -2.41807206        4.21145043       -2.23558222
 N         -2.65108537        0.25589503       -0.05497549
 N         -1.70465426       -1.68210396       -0.15425364
 N         -1.55759767       -0.35879360       -0.20090858
 C         -3.63060143       -0.67947120        0.10233591
 C         -3.01930233       -1.95840513        0.03809947
 C         -5.00673844       -0.55948001        0.29492174
 C         -3.75753992       -3.12954147        0.16151047
 C         -5.72567491       -1.72527188        0.41616562
 C         -5.11353895       -2.98542571        0.35061279
 H         -5.47120680        0.41144303        0.34491880
 H         -3.28576177       -4.09785388        0.11161537
 H         -6.79367679       -1.67769754        0.56633871
 H         -5.72894061       -3.86657361        0.45211601
 H         -0.89453958       -2.29195041       -0.28166840
          57
  -94.8058881771000       4.655605574392658E-003 !mtd4
 RU         0.20835156        0.53618153       -0.25911169
 O          0.86658675       -2.63506935       -1.03255631
 O          3.13418977       -3.26608606       -0.04775314
 O         -0.38157833        1.64556353        1.36657707
 O          0.82446723       -0.84935485        1.12948130
 O          1.98282355        1.56863597       -0.21634067
 O         -0.49961799        1.93590527       -1.58773351
 C          1.44301038       -1.50651270       -1.48037445
 C          3.61399240       -2.24905367       -0.58329630
 C         -0.84933466        2.80050520        1.26380649
 C          1.93652295       -0.77492048        1.69824348
 C          2.90407391        1.25877209        0.56502749
 C         -0.94248603        3.04207228       -1.21581644
 C          0.61972587       -0.56556819       -2.15450747
 C          2.81987035       -1.31747853       -1.30600087
 C          5.09368477       -1.96973313       -0.49660698
 C         -1.19667001        3.48451713        2.57496725
 C         -1.11358671        3.51640274        0.09458691
 C          2.22585755       -1.85127344        2.72191385
 C          2.95417545        0.16362716        1.45123338
 C          4.12295946        2.16384342        0.55229320
 C         -1.35949376        3.98789326       -2.32755412
 H         -0.31022706       -0.95005582       -2.57121861
 H          1.13275017        0.15616729       -2.78642744
 H          1.58533824       -3.13288400       -0.52872698
 H          3.28087395       -0.44129242       -1.73237356
 H          5.54726636       -2.17247716       -1.46600339
 H          5.27497136       -0.92825578       -0.24610167
 H          5.55033297       -2.61789535        0.24690024
 H         -0.90778231        2.84737450        3.40701903
 H         -0.67560598        4.43624168        2.64457568
 H         -2.26750551        3.66883478        2.61699411
 H         -1.53398115        4.50380224        0.20947756
 H          2.72481148       -2.67714498        2.21387164
 H          2.86953869       -1.48308890        3.51416116
 H          1.29195600       -2.22052290        3.13824384
 H          3.85726580        0.06024117        2.03476364
 H          4.00241026        2.92314392       -0.21634903
 H          4.22984242        2.64779116        1.52077468
 H          5.02371349        1.58649313        0.35720819
 H         -0.80754263        4.92105326       -2.24733632
 H         -1.15758598        3.52649309       -3.29038600
 H         -2.42170238        4.20456348       -2.24456400
 N         -2.65002082        0.25176477       -0.05655196
 N         -1.70027918       -1.68432687       -0.16187102
 N         -1.55566589       -0.36059276       -0.20597137
 C         -3.62747278       -0.68568844        0.10086130
 C         -3.01400018       -1.96337823        0.03275558
 C         -5.00335486       -0.56853611        0.29708152
 C         -3.74992611       -3.13608814        0.15528637
 C         -5.71992343       -1.73583781        0.41768907
 C         -5.10572159       -2.99477637        0.34787064
 H         -5.46933215        0.40149150        0.35038627
 H         -3.27653149       -4.10344893        0.10230238
 H         -6.78757498       -1.69049645        0.57102296
 H         -5.71930813       -3.87720335        0.44928590
 H         -0.88894218       -2.29226930       -0.29054916
          57
  -94.8058881689000       4.655565176937099E-003 !mtd4
 RU         0.20793457        0.53459613       -0.25934249
 O          0.85768335       -2.63912378       -1.02809808
 O          3.12481127       -3.27397497       -0.04497366
 O         -0.37249528        1.64885369        1.36641939
 O          0.82443535       -0.84908587        1.13090358
 O          1.98473952        1.56330339       -0.22423196
 O         -0.50212392        1.93327810       -1.58793167
 C          1.43618582       -1.51274658       -1.47879691
 C          3.60652965       -2.25983530       -0.58410412
 C         -0.83007181        2.80783801        1.26335011
 C          1.93662196       -0.77319710        1.69916514
 C          2.90663843        1.25434938        0.55678703
 C         -0.93757137        3.04249262       -1.21641868
 C          0.61394063       -0.57101186       -2.15329378
 C          2.81381196       -1.32722095       -1.30710059
 C          5.08690426       -1.98301192       -0.49961941
 C         -1.16234868        3.49875668        2.57478377
 C         -1.09632161        3.52220632        0.09365046
 C          2.22544398       -1.84593767        2.72679034
 C          2.95509581        0.16341078        1.44817681
 C          4.12834798        2.15550888        0.53683574
 C         -1.35838704        3.98666498       -2.32811290
 H         -0.31741893       -0.95423705       -2.56804017
 H          1.12762980        0.14838821       -2.78736112
 H          1.57590332       -3.13762152       -0.52407748
 H          3.27684701       -0.45318870       -1.73572826
 H          5.55015345       -2.65978960        0.21362752
 H          5.53320214       -2.14249543       -1.48017548
 H          5.26767953       -0.95251861       -0.20632203
 H         -0.87245037        2.86190683        3.40671373
 H         -0.63300342        4.44637892        2.63742500
 H         -2.23127878        3.69198938        2.62425197
 H         -1.50872465        4.51301450        0.20819298
 H          1.29128483       -2.21363038        3.14392572
 H          2.72467772       -2.67362041        2.22203343
 H          2.86864107       -1.47487368        3.51809713
 H          3.85813557        0.06132513        2.03207902
 H          5.02639255        1.57459589        0.33997376
 H          4.00738959        2.91254792       -0.23392483
 H          4.24057068        2.64225637        1.50324055
 H         -2.41734498        4.21430515       -2.23409032
 H         -0.79633264        4.91469449       -2.25894376
 H         -1.17183308        3.51859827       -3.29081636
 N         -2.65088906        0.25611089       -0.05320890
 N         -1.70506397       -1.68198760       -0.15635245
 N         -1.55771330       -0.35863500       -0.20120823
 C         -3.63048451       -0.67923476        0.10371989
 C         -3.01959601       -1.95823226        0.03690879
 C         -5.00637012       -0.55916420        0.29806619
 C         -3.75806661       -3.12936446        0.15908308
 C         -5.72552202       -1.72495135        0.41814898
 C         -5.11383670       -2.98517550        0.34977262
 H         -5.47049114        0.41181360        0.35017940
 H         -3.28663283       -4.09773652        0.10710282
 H         -6.79329975       -1.67731371        0.56989920
 H         -5.72935980       -3.86631326        0.45067608
 H         -0.89507602       -2.29183517       -0.28470168
          57
  -94.8058881652000       4.655546948965827E-003 !mtd5
 RU         0.20875927        0.53620174       -0.25872000
 O          0.86876816       -2.63466230       -1.02905618
 O          3.13778893       -3.26135085       -0.04468580
 O         -0.37954478        1.64582342        1.36738619
 O          0.82842150       -0.84682860        1.13081258
 O          1.98260044        1.56991155       -0.22104296
 O         -0.50439919        1.93359308       -1.58701780
 C          1.44359940       -1.50620476       -1.47929024
 C          3.61616925       -2.24515356       -0.58304835
 C         -0.85268993        2.79859412        1.26479081
 C          1.94079553       -0.76966289        1.69847220
 C          2.90603101        1.26130796        0.55827034
 C         -0.95276568        3.03746236       -1.21483691
 C          0.61858710       -0.56704744       -2.15378439
 C          2.82054813       -1.31584800       -1.30704710
 C          5.09565609       -1.96402221       -0.49814322
 C         -1.20007362        3.48183281        2.57631845
 C         -1.12353274        3.51194442        0.09556974
 C          2.23200408       -1.84282453        2.72494846
 C          2.95771386        0.16867704        1.44747126
 C          4.12548090        2.16551164        0.53945254
 C         -1.37770439        3.98010159       -2.32628494
 H         -0.31148915       -0.95302338       -2.56884248
 H          1.13004822        0.15438733       -2.78729562
 H          1.58843749       -3.13067937       -0.52474612
 H          3.28042996       -0.44021638       -1.73577953
 H          5.54790771       -2.16240276       -1.46898926
 H          5.27563569       -0.92316178       -0.24421257
 H          5.55449065       -2.61392283        0.24245082
 H         -2.27311345        3.65132797        2.62494931
 H         -0.89728063        2.85093090        3.40819012
 H         -0.69186179        4.44082374        2.63987633
 H         -1.54894907        4.49717516        0.21052498
 H          1.29877348       -2.21182371        3.14300921
 H          2.73150545       -2.66959002        2.21888615
 H          2.87579419       -1.47161969        3.51568162
 H          3.86170205        0.06700463        2.02991572
 H          4.22737541        2.66197056        1.50212346
 H          5.02716984        1.58580529        0.35646596
 H          4.00858669        2.91518481       -0.23910028
 H         -2.44185781        4.18707005       -2.24324545
 H         -0.83428359        4.91818387       -2.24570237
 H         -1.17178770        3.52083306       -3.28927930
 N         -2.64913226        0.24988918       -0.05489191
 N         -1.69834249       -1.68575697       -0.15853490
 N         -1.55432573       -0.36202437       -0.20288921
 C         -3.62634294       -0.68799525        0.10158031
 C         -3.01220756       -1.96541059        0.03444997
 C         -5.00252359       -0.57140020        0.29585858
 C         -3.74777563       -3.13841573        0.15611460
 C         -5.71876733       -1.73901882        0.41553322
 C         -5.10391853       -2.99767334        0.34674263
 H         -5.46904831        0.39841050        0.34830826
 H         -3.27392448       -4.10559006        0.10387324
 H         -6.78666936       -1.69409471        0.56723645
 H         -5.71725557       -3.88037662        0.44720890
 H         -0.88672794       -2.29347744       -0.28653751
          57
  -94.8058881589000       4.655515912278141E-003 !mtd2
 RU         0.20798332        0.53641291       -0.26056780
 O          0.86192523       -2.63573972       -1.03664847
 O          3.12596753       -3.27470999       -0.04863419
 O         -0.38083371        1.64505825        1.36602810
 O          0.82046972       -0.85104586        1.12768097
 O          1.98415177        1.56583525       -0.21607706
 O         -0.49623870        1.93921352       -1.58791921
 C          1.44211014       -1.50785244       -1.48148468
 C          3.60933566       -2.25848620       -0.58218272
 C         -0.84134178        2.80298297        1.26457187
 C          1.93063952       -0.77631245        1.70008334
 C          2.90346554        1.25520045        0.56730601
 C         -0.93267070        3.04753380       -1.21495342
 C          0.62196105       -0.56386286       -2.15553322
 C          2.81901925       -1.32297044       -1.30419502
 C          5.08919700       -1.98086925       -0.49074002
 C         -1.18564848        3.48719877        2.57639406
 C         -1.10058965        3.52181801        0.09597725
 C          2.21658945       -1.85234665        2.72508209
 C          2.94926018        0.16187826        1.45587864
 C          4.12539270        2.15619086        0.55309461
 C         -1.34484382        3.99670350       -2.32563172
 H         -0.30781161       -0.94606721       -2.57478860
 H          1.13777020        0.15753221       -2.78561702
 H          1.57822435       -3.13626734       -0.53214651
 H          3.28368087       -0.44730089       -1.72770728
 H          5.26629720       -0.95948418       -0.16474017
 H          5.55441846       -2.67751913        0.20177873
 H          5.53600315       -2.10727418       -1.47574663
 H         -0.66009656        4.43634918        2.64712189
 H         -2.25560008        3.67650935        2.61855318
 H         -0.89990041        2.84773008        3.40774426
 H         -1.51500500        4.51164394        0.21173911
 H          1.28117280       -2.22278499        3.13694628
 H          2.71910453       -2.67756755        2.21956779
 H          2.85591666       -1.48324270        3.52043370
 H          3.85015714        0.05871679        2.04292766
 H          5.02177353        1.57705298        0.34345408
 H          4.00109151        2.92283887       -0.20756241
 H          4.24355230        2.63022859        1.52502181
 H         -1.14570556        3.53520078       -3.28898121
 H         -2.40583089        4.21908511       -2.24213938
 H         -0.78779873        4.92675946       -2.24459194
 N         -2.65089815        0.25435438       -0.05852233
 N         -1.70257839       -1.68227929       -0.16599640
 N         -1.55717055       -0.35867775       -0.20978936
 C         -3.62874079       -0.68253861        0.10003441
 C         -3.01617082       -1.96058974        0.03053530
 C         -5.00417993       -0.56463761        0.29884016
 C         -3.75250163       -3.13289740        0.15435474
 C         -5.72117069       -1.73156405        0.42075592
 C         -5.10783409       -2.99084056        0.34966798
 H         -5.46958772        0.40560966        0.35311167
 H         -3.27975947       -4.10052466        0.10043026
 H         -6.78848612       -1.68560715        0.57623610
 H         -5.72167835       -3.87294683        0.45232206
 H         -0.89193718       -2.29091947       -0.29601666
          57
  -94.8058881529000       4.655486353676991E-003 !mtd9
 RU         0.20793009        0.53548226       -0.25759993
 O          0.86386664       -2.63802549       -1.02357342
 O          3.13370966       -3.26775175       -0.04322194
 O         -0.37600438        1.64922671        1.36726550
 O          0.82988418       -0.84512704        1.13330876
 O          1.98241118        1.56831123       -0.22603033
 O         -0.50623486        1.93093399       -1.58737638
 C          1.43968446       -1.51108243       -1.47625268
 C          3.61275017       -2.25326677       -0.58408619
 C         -0.84390637        2.80397596        1.26323227
 C          1.94335911       -0.76699263        1.69866132
 C          2.90712766        1.26127646        0.55238101
 C         -0.94894807        3.03757851       -1.21672831
 C          0.61481831       -0.57158148       -2.15066560
 C          2.81718366       -1.32278152       -1.30670115
 C          5.09287328       -1.97427424       -0.50276389
 C         -1.18429531        3.49218225        2.57400412
 C         -1.11394399        3.51605010        0.09299932
 C          2.23631160       -1.83779690        2.72714344
 C          2.95994563        0.17072762        1.44402014
 C          4.12733502        2.16436411        0.52840054
 C         -1.37393249        3.97891111       -2.32925885
 H         -0.31615475       -0.95713842       -2.56412596
 H          1.12641973        0.14809793       -2.78609487
 H          1.58377915       -3.13498573       -0.52051094
 H          3.27789229       -0.44836144       -1.73700875
 H          5.55635620       -2.64102706        0.21971771
 H          5.53925430       -2.14805758       -1.48090904
 H          5.27355277       -0.93968731       -0.22440926
 H         -0.66322148        4.44430584        2.63763820
 H         -2.25495138        3.67620698        2.62131856
 H         -0.89061033        2.85785814        3.40653551
 H         -1.53441490        4.50355299        0.20671285
 H          2.73840833       -2.66415489        2.22304951
 H          2.87842042       -1.46357169        3.51788131
 H          1.30358017       -2.20838035        3.14494220
 H          3.86484924        0.07018694        2.02528380
 H          4.24184682        2.65145829        1.49435583
 H          5.02568957        1.58484919        0.32882879
 H          4.00273083        2.92106967       -0.24210933
 H         -0.82430873        4.91386896       -2.25448192
 H         -1.17545635        3.51521061       -3.29169012
 H         -2.43635768        4.19276846       -2.24172848
 N         -2.65001603        0.25155122       -0.05165765
 N         -1.70096831       -1.68505371       -0.15317686
 N         -1.55561158       -0.36150152       -0.19777215
 C         -3.62842052       -0.68531305        0.10362285
 C         -3.01543383       -1.96335971        0.03778138
 C         -5.00487162       -0.56732652        0.29515029
 C         -3.75241016       -3.13563047        0.15792862
 C         -5.72255794       -1.73423679        0.41311718
 C         -5.10882832       -2.99352065        0.34560430
 H         -5.47057621        0.40294553        0.34654941
 H         -3.27943844       -4.10329462        0.10643060
 H         -6.79073775       -1.68823549        0.56260632
 H         -5.72327745       -3.87560731        0.44469425
 H         -0.88997932       -2.29384963       -0.28000994
          57
  -94.8058881482000       4.655463199606678E-003 !mtd9
 RU         0.20854258        0.53453950       -0.26053021
 O          0.85907516       -2.63838145       -1.03100369
 O          3.12497969       -3.27357080       -0.04486655
 O         -0.37371987        1.64712112        1.36573590
 O          0.82484682       -0.84939035        1.12956134
 O          1.98446696        1.56467989       -0.22347780
 O         -0.50166241        1.93367829       -1.58856046
 C          1.43815331       -1.51159261       -1.48004412
 C          3.60725019       -2.25892112       -0.58246459
 C         -0.83381391        2.80515078        1.26324944
 C          1.93611526       -0.77223821        1.69948074
 C          2.90542983        1.25676166        0.55903966
 C         -0.93920188        3.04187089       -1.21644304
 C          0.61664873       -0.56945931       -2.15490125
 C          2.81547479       -1.32603304       -1.30620802
 C          5.08737654       -1.98154209       -0.49525365
 C         -1.16798657        3.49456457        2.57498854
 C         -1.10030349        3.52002506        0.09390916
 C          2.22467421       -1.84490023        2.72727190
 C          2.95373740        0.16577222        1.45036989
 C          4.12615195        2.15931436        0.54105163
 C         -1.36097952        3.98617629       -2.32765700
 H         -0.31418318       -0.95247306       -2.57100786
 H          1.13103003        0.15047988       -2.78779193
 H          1.57638116       -3.13708233       -0.52606929
 H          3.27904315       -0.45159468       -1.73344085
 H          5.55042389       -2.66172596        0.21487910
 H          5.53484833       -2.13507864       -1.47620260
 H          5.26686965       -0.95252468       -0.19597082
 H         -0.62952340        4.43665936        2.64400119
 H         -2.23513444        3.69837603        2.61877200
 H         -0.88891812        2.85227014        3.40642906
 H         -1.51477578        4.50991294        0.20894967
 H          2.72406381       -2.67260481        2.22270614
 H          2.86758417       -1.47378827        3.51878516
 H          1.29039500       -2.21264113        3.14409867
 H          3.85593150        0.06482050        2.03578539
 H          4.00422433        2.91801870       -0.22791671
 H          4.23819790        2.64382140        1.50858800
 H          5.02470612        1.57977292        0.34242215
 H         -0.80862392        4.91941189       -2.25150509
 H         -1.16385910        3.52321696       -3.29072169
 H         -2.42278484        4.20302933       -2.23992044
 N         -2.64961304        0.25527342       -0.05279013
 N         -1.70429209       -1.68286575       -0.16019493
 N         -1.55678278       -0.35948153       -0.20344669
 C         -3.62907358       -0.68009812        0.10455313
 C         -3.01855088       -1.95912138        0.03500873
 C         -5.00453934       -0.55998697        0.30181104
 C         -3.75706967       -3.13023814        0.15704506
 C         -5.72370023       -1.72575276        0.42194139
 C         -5.11241836       -2.98601875        0.35064259
 H         -5.46830732        0.41103644        0.35626373
 H         -3.28596973       -4.09865942        0.10295238
 H         -6.79111448       -1.67807322        0.57625794
 H         -5.72788882       -3.86715970        0.45184518
 H         -0.89437361       -2.29250209       -0.29012782
          57
  -94.8058881440000       4.655442508807444E-003 !mtd3
 RU         0.20772642        0.53510604       -0.25848081
 O          0.86005248       -2.63944976       -1.02456008
 O          3.12903832       -3.27238127       -0.04403638
 O         -0.37381862        1.64923756        1.36698285
 O          0.82698108       -0.84701503        1.13209552
 O          1.98375181        1.56522424       -0.22620227
 O         -0.50420705        1.93242310       -1.58750037
 C          1.43738118       -1.51315047       -1.47695267
 C          3.60928081       -2.25821451       -0.58433658
 C         -0.83575956        2.80645136        1.26365928
 C          1.93973100       -0.76966541        1.69906772
 C          2.90696091        1.25757678        0.55376733
 C         -0.94196583        3.04080781       -1.21625899
 C          0.61355766       -0.57245606       -2.15120789
 C          2.81498092       -1.32658821       -1.30697583
 C          5.08954482       -1.98011711       -0.50198876
 C         -1.17145580        3.49612552        2.57486459
 C         -1.10342850        3.51992926        0.09373030
 C          2.23059894       -1.84134130        2.72722762
 C          2.95716950        0.16758936        1.44621713
 C          4.12816089        2.15934934        0.53102271
 C         -1.36327141        3.98456809       -2.32812899
 H         -0.31768922       -0.95710745       -2.56493340
 H          1.12608169        0.14662286       -2.78659675
 H          1.57895961       -3.13706254       -0.52081344
 H          3.27698254       -0.45257170       -1.73673770
 H          5.53400253       -2.13409297       -1.48423604
 H          5.26947462       -0.95079631       -0.20400804
 H          5.55515055       -2.65956320        0.20717371
 H         -2.24083782        3.68718879        2.62278148
 H         -0.88148771        2.85950695        3.40694784
 H         -0.64411044        4.44478525        2.63876242
 H         -1.51901564        4.50944651        0.20793642
 H          2.72901912       -2.66943033        2.22232944
 H          2.87521873       -1.46945050        3.51698541
 H          1.29726913       -2.20878708        3.14643242
 H          3.86093805        0.06671244        2.02920452
 H          4.24162265        2.64720330        1.49672128
 H          5.02619579        1.57869696        0.33335962
 H          4.00561211        2.91548577       -0.24037494
 H         -2.42371814        4.20669373       -2.23753449
 H         -0.80621318        4.91533452       -2.25558463
 H         -1.17109265        3.51883185       -3.29085194
 N         -2.65100040        0.25426618       -0.05340655
 N         -1.70325154       -1.68307049       -0.15306791
 N         -1.55701335       -0.35963539       -0.19898475
 C         -3.63003102       -0.68181970        0.10269804
 C         -3.01786910       -1.96031936        0.03815840
 C         -5.00639779       -0.56284179        0.29427160
 C         -3.75548970       -3.13202252        0.15994897
 C         -5.72472119       -1.72918731        0.41394307
 C         -5.11176299       -2.98891117        0.34785946
 H         -5.47153416        0.40774554        0.34459970
 H         -3.28303416       -4.09999033        0.10977926
 H         -6.79283240       -1.68239170        0.56359688
 H         -5.72666584       -3.87052229        0.44841031
 H         -0.89260732       -2.29235958       -0.27975055
          57
  -94.8058881363000       4.655404575972692E-003 !md4
 RU         0.20757226        0.53539044       -0.25953645
 O          0.85924883       -2.63757746       -1.03277179
 O          3.12495119       -3.27614904       -0.04837892
 O         -0.37864371        1.64644477        1.36634887
 O          0.82025765       -0.85151065        1.12919524
 O          1.98440305        1.56377996       -0.21741774
 O         -0.49603840        1.93759353       -1.58783599
 C          1.43897611       -1.51048614       -1.48005650
 C          3.60767819       -2.26069544       -0.58402885
 C         -0.83533633        2.80582844        1.26396939
 C          1.93128677       -0.77742988        1.69999704
 C          2.90413966        1.25312152        0.56548239
 C         -0.92845163        3.04778275       -1.21573987
 C          0.61813423       -0.56707375       -2.15405768
 C          2.81624745       -1.32568769       -1.30541106
 C          5.08800321       -1.98434193       -0.49691804
 C         -1.17627383        3.49269697        2.57530118
 C         -1.09336407        3.52417653        0.09482145
 C          2.21784667       -1.85325941        2.72503090
 C          2.95032864        0.15990925        1.45417354
 C          4.12576417        2.15450457        0.55109259
 C         -1.33742618        3.99750465       -2.32714144
 H         -0.31239646       -0.94947980       -2.57145308
 H          1.13326602        0.15329950       -2.78586622
 H          1.57642130       -3.13770942       -0.52900524
 H          3.28027428       -0.45061756       -1.73084824
 H          5.55244635       -2.67215715        0.20490819
 H          5.53369472       -2.12644727       -1.48036822
 H          5.26767743       -0.95867929       -0.18627216
 H         -0.64166469        4.43673716        2.64727597
 H         -2.24440284        3.69235328        2.61554469
 H         -0.89794934        2.85035835        3.40695762
 H         -1.50411789        4.51562230        0.20987075
 H          2.85674108       -1.48359364        3.52047007
 H          1.28265495       -2.22438586        3.13676547
 H          2.72113634       -2.67806397        2.21962869
 H          3.85183806        0.05632517        2.04018699
 H          4.00345986        2.91795542       -0.21310068
 H          4.24030868        2.63284652        1.52138056
 H          5.02318482        1.57502414        0.34711846
 H         -1.14603828        3.53197177       -3.29012876
 H         -2.39601917        4.22940204       -2.23986242
 H         -0.77194092        4.92289184       -2.25079349
 N         -2.65183249        0.25618292       -0.05919372
 N         -1.70479972       -1.68136629       -0.16130696
 N         -1.55832230       -0.35794644       -0.20733796
 C         -3.63069413       -0.67967995        0.09923827
 C         -3.01898314       -1.95833033        0.03322325
 C         -5.00646478       -0.56035717        0.29487602
 C         -3.75648281       -3.12983464        0.15771320
 C         -5.72464995       -1.72650456        0.41723562
 C         -5.11213248       -2.98637681        0.34980216
 H         -5.47122107        0.41035293        0.34631063
 H         -3.28440851       -4.09793856        0.10653400
 H         -6.79228945       -1.67944418        0.57013936
 H         -5.72689153       -3.86782397        0.45266196
 H         -0.89450701       -2.29082268       -0.28936676
          57
  -94.8058881352000       4.655399157061534E-003 !md2
 RU         0.20807029        0.53461086       -0.26008040
 O          0.85588088       -2.63891768       -1.03070624
 O          3.12041457       -3.27711605       -0.04422742
 O         -0.37438387        1.64612717        1.36684082
 O          0.82402460       -0.84986687        1.12961376
 O          1.98474958        1.56344683       -0.22373596
 O         -0.49931506        1.93593572       -1.58730761
 C          1.43637087       -1.51287442       -1.47968460
 C          3.60423170       -2.26307662       -0.58167241
 C         -0.83159292        2.80534716        1.26521857
 C          1.93555366       -0.77333250        1.69906167
 C          2.90652892        1.25411999        0.55727769
 C         -0.93137154        3.04599038       -1.21440723
 C          0.61601922       -0.56952629       -2.15434159
 C          2.81394223       -1.32916500       -1.30568559
 C          5.08482478       -1.98832225       -0.49429464
 C         -1.16805541        3.49303343        2.57727959
 C         -1.09288345        3.52299409        0.09638217
 C          2.22344427       -1.84537450        2.72769724
 C          2.95427053        0.16324438        1.44873024
 C          4.12846059        2.15496013        0.53733855
 C         -1.34548247        3.99453293       -2.32490882
 H         -0.31511674       -0.95149818       -2.57075967
 H          1.13138972        0.14977354       -2.78717046
 H          1.57264752       -3.13849727       -0.52569191
 H          3.27879896       -0.45544410       -1.73295589
 H          5.53336634       -2.15237084       -1.47309223
 H          5.26672442       -0.95710002       -0.20435562
 H          5.54506244       -2.66339945        0.22251779
 H         -2.23522816        3.69718172        2.61912809
 H         -0.89108182        2.84931745        3.40832845
 H         -0.62938068        4.43479938        2.64888378
 H         -1.50372490        4.51432718        0.21203882
 H          2.72247491       -2.67373190        2.22387909
 H          2.86641980       -1.47392110        3.51900437
 H          1.28891256       -2.21228432        3.14468686
 H          3.85692181        0.06111698        2.03322311
 H          5.02624054        1.57387319        0.33980046
 H          4.00737733        2.91233152       -0.23308615
 H          4.24125808        2.64129075        1.50387872
 H         -0.78349884        4.92206977       -2.24905485
 H         -1.15386526        3.52999829       -3.28832231
 H         -2.40488139        4.22225308       -2.23595509
 N         -2.65069591        0.25677165       -0.05607220
 N         -1.70572030       -1.68177415       -0.15842719
 N         -1.55777578       -0.35853207       -0.20383501
 C         -3.63068950       -0.67807916        0.10134137
 C         -3.02034404       -1.95736309        0.03513518
 C         -5.00648044       -0.55731058        0.29594074
 C         -3.75924739       -3.12811581        0.15841797
 C         -5.72604644       -1.72271579        0.41718876
 C         -5.11487355       -2.98323859        0.34957960
 H         -5.47016765        0.41390424        0.34750922
 H         -3.28820843       -4.09671378        0.10706751
 H         -6.79374419       -1.67456060        0.56933788
 H         -5.73070564       -3.86403970        0.45154340
 H         -0.89603611       -2.29199921       -0.28693601
          57
  -94.8058881121000       4.655285360474197E-003 !mtd12
 RU         0.20778554        0.53466971       -0.25936341
 O          0.85656727       -2.63855078       -1.03142090
 O          3.12311233       -3.27483580       -0.04721721
 O         -0.37589616        1.64640953        1.36697632
 O          0.81954321       -0.85247306        1.12952244
 O          1.98578668        1.56112835       -0.21784997
 O         -0.49436784        1.93816515       -1.58709043
 C          1.43575493       -1.51188167       -1.48050605
 C          3.60526059       -2.25988351       -0.58446315
 C         -0.83133293        2.80633606        1.26493892
 C          1.93118955       -0.78008081        1.69936105
 C          2.90596599        1.24895766        0.56394918
 C         -0.92455417        3.04909246       -1.21464287
 C          0.61434821       -0.56900972       -2.15439603
 C          2.81321884       -1.32667917       -1.30740514
 C          5.08558675       -1.98341128       -0.49855504
 C         -1.17147953        3.49314664        2.57649807
 C         -1.08842304        3.52540997        0.09605752
 C          2.21682959       -1.85598280        2.72454938
 C          2.95159743        0.15544155        1.45228250
 C          4.12853933        2.14901964        0.54893788
 C         -1.33192400        3.99983747       -2.32574065
 H         -0.31708303       -0.95125409       -2.56988379
 H          1.12872952        0.15074561       -2.78748170
 H          1.57420568       -3.13780785       -0.52747879
 H          3.27652242       -0.45211114       -1.73465618
 H          5.53491785       -2.16061006       -1.47475627
 H          5.26733158       -0.94845981       -0.22231073
 H          5.54539891       -2.64930837        0.22705483
 H         -0.63489531        4.43599847        2.64930336
 H         -2.23917048        3.69514701        2.61628877
 H         -0.89497780        2.84982267        3.40801634
 H         -1.49754588        4.51748002        0.21144843
 H          1.28149918       -2.22394712        3.13879688
 H          2.71631497       -2.68267786        2.21840548
 H          2.85883946       -1.48779872        3.51817040
 H          3.85369794        0.05023753        2.03704838
 H          4.23360332        2.63960952        1.51424243
 H          5.02781025        1.56701339        0.36135477
 H          4.01355781        2.90329683       -0.22544035
 H         -1.14076613        3.53447623       -3.28885463
 H         -2.39028292        4.23291665       -2.23873521
 H         -0.76534681        4.92451039       -2.24875728
 N         -2.65230535        0.25840930       -0.05879852
 N         -1.70648177       -1.67983456       -0.15903656
 N         -1.55905515       -0.35652138       -0.20550351
 C         -3.63195636       -0.67674406        0.09901405
 C         -3.02102562       -1.95581544        0.03423339
 C         -5.00791868       -0.55647514        0.29279466
 C         -3.75941647       -3.12682621        0.15819474
 C         -5.72699885       -1.72212674        0.41460322
 C         -5.11521775       -2.98242190        0.34845825
 H         -5.47215125        0.41453758        0.34320164
 H         -3.28787137       -4.09523131        0.10793424
 H         -6.79484246       -1.67432265        0.56587020
 H         -5.73069611       -3.86344845        0.45066778
 H         -0.89658241       -2.28999889       -0.28625416
          57
  -94.8058880875000       4.655164177494696E-003 !md7
 RU         0.20865276        0.53594296       -0.25982113
 O          0.86403735       -2.63491230       -1.03296234
 O          3.13035764       -3.26623544       -0.04564675
 O         -0.37981679        1.64388523        1.36738335
 O          0.82332212       -0.85025462        1.12875428
 O          1.98436042        1.56629111       -0.21764698
 O         -0.49781377        1.93808930       -1.58667704
 C          1.44137770       -1.50700137       -1.48132630
 C          3.61133027       -2.25047067       -0.58256161
 C         -0.84644618        2.79943086        1.26620732
 C          1.93462411       -0.77553454        1.69887603
 C          2.90567684        1.25514326        0.56319590
 C         -0.93865448        3.04451297       -1.21319114
 C          0.61881493       -0.56557873       -2.15568668
 C          2.81842689       -1.31919480       -1.30696585
 C          5.09123172       -1.97225488       -0.49535938
 C         -1.19300648        3.48193849        2.57834469
 C         -1.10935229        3.51727531        0.09789509
 C          2.22186323       -1.85034283        2.72475578
 C          2.95354899        0.16152900        1.45134171
 C          4.12671412        2.15726906        0.54784283
 C         -1.35441911        3.99258193       -2.32348914
 H         -0.31156675       -0.94933286       -2.57212064
 H          1.13229276        0.15568024       -2.78777003
 H          1.58218048       -3.13253218       -0.52799004
 H          3.28039276       -0.44389716       -1.73413495
 H          5.54502958       -2.17572405       -1.46450427
 H          5.27326938       -0.93080501       -0.24520635
 H          5.54698618       -2.62047365        0.24865404
 H         -2.26170893        3.67874370        2.61607396
 H         -0.91512387        2.83833365        3.40915474
 H         -0.66107557        4.42717997        2.65427482
 H         -1.52844783        4.50508468        0.21404386
 H          2.72345952       -2.67617928        2.21930902
 H          2.86247609       -1.48036350        3.51866411
 H          1.28701451       -2.22014404        3.13847059
 H          3.85608071        0.05768894        2.03565547
 H          4.22799480        2.65200845        1.51146495
 H          5.02761399        1.57619158        0.36539585
 H          4.01247575        2.90834853       -0.22976300
 H         -0.81082787        4.92982405       -2.23497578
 H         -1.14245695        3.53719293       -3.28700405
 H         -2.41899187        4.20008368       -2.24703926
 N         -2.65042474        0.25348082       -0.05905511
 N         -1.70126020       -1.68303053       -0.16150416
 N         -1.55619921       -0.35945012       -0.20713783
 C         -3.62829385       -0.68349057        0.09883416
 C         -3.01519058       -1.96145823        0.03257627
 C         -5.00425985       -0.56570228        0.29400743
 C         -3.75147985       -3.13379851        0.15633962
 C         -5.72123420       -1.73266094        0.41568276
 C         -5.10734532       -2.99185812        0.34799467
 H         -5.47005655        0.40449501        0.34573546
 H         -3.27831835       -4.10136232        0.10499053
 H         -6.78897778       -1.68680113        0.56821304
 H         -5.72121543       -3.87399364        0.45023147
 H         -0.89023193       -2.29148212       -0.28988150
          57
  -94.8058880558000       4.655008023685325E-003 !mtd1
 RU         0.20750129        0.53551225       -0.25728129
 O          0.86395433       -2.63797062       -1.02250576
 O          3.13421351       -3.26835158       -0.04334449
 O         -0.37604845        1.64937844        1.36763824
 O          0.83023377       -0.84460608        1.13373158
 O          1.98188579        1.56851466       -0.22683917
 O         -0.50767028        1.93056572       -1.58694851
 C          1.43984981       -1.51123165       -1.47563224
 C          3.61315908       -2.25397014       -0.58444249
 C         -0.84276137        2.80462578        1.26369253
 C          1.94390006       -0.76611245        1.69866242
 C          2.90730044        1.26142437        0.55071311
 C         -0.94994128        3.03736188       -1.21626229
 C          0.61483499       -0.57176449       -2.14998739
 C          2.81742062       -1.32320150       -1.30654456
 C          5.09338088       -1.97513923       -0.50392240
 C         -1.18112427        3.49364262        2.57457086
 C         -1.11350010        3.51640107        0.09344871
 C          2.23736286       -1.83656692        2.72737042
 C          2.96041209        0.17145141        1.44303297
 C          4.12804053        2.16373915        0.52471884
 C         -1.37525668        3.97864025       -2.32870769
 H         -0.31610147       -0.95749509       -2.56338782
 H          1.12635738        0.14785930       -2.78555890
 H          1.58377790       -3.13480183       -0.51929866
 H          3.27824120       -0.44895413       -1.73708773
 H          5.53779048       -2.13761699       -1.48485882
 H          5.27371124       -0.94346300       -0.21458688
 H          5.55888140       -2.64902123        0.21060022
 H         -0.65845767        4.44494119        2.63751678
 H         -2.25142591        3.67943252        2.62284786
 H         -0.88765462        2.85906598        3.40698277
 H         -1.53320358        4.50422941        0.20719495
 H          2.88199437       -1.46294731        3.51630830
 H          1.30498727       -2.20520367        3.14764074
 H          2.73677724       -2.66422833        2.22276074
 H          3.86566149        0.07109324        2.02380286
 H          4.24661030        2.64843638        1.49136722
 H          5.02510972        1.58386528        0.32036797
 H          4.00136021        2.92223838       -0.24368133
 H         -1.17870928        3.51415304       -3.29115382
 H         -2.43726027        4.19397147       -2.23978488
 H         -0.82427456        4.91291916       -2.25522773
 N         -2.65042289        0.25121313       -0.05301430
 N         -1.70099863       -1.68539146       -0.15107788
 N         -1.55580103       -0.36186292       -0.19731369
 C         -3.62885179       -0.68560386        0.10237451
 C         -3.01562425       -1.96364033        0.03884368
 C         -5.00550645       -0.56755731        0.29238692
 C         -3.75253694       -3.13583962        0.16015290
 C         -5.72312031       -1.73438970        0.41151462
 C         -5.10913387       -2.99366481        0.34646555
 H         -5.47137539        0.40271887        0.34191348
 H         -3.27937594       -4.10349864        0.11069738
 H         -6.79144277       -1.68833864        0.55987177
 H         -5.72351897       -3.87570198        0.44643665
 H         -0.88976567       -2.29399013       -0.27717446
          57
  -94.8058880205000       4.654834142516447E-003 !md4
 RU         0.20790872        0.53542248       -0.26073226
 O          0.85717914       -2.63747677       -1.03568654
 O          3.12093274       -3.27736012       -0.04784812
 O         -0.37698565        1.64625820        1.36577243
 O          0.81846581       -0.85264353        1.12778483
 O          1.98570278        1.56209404       -0.21704504
 O         -0.49476888        1.93884519       -1.58821831
 C          1.43811152       -1.51042544       -1.48163377
 C          3.60508661       -2.26212190       -0.58264432
 C         -0.83147887        2.80654443        1.26404966
 C          1.92877295       -0.77932562        1.70009266
 C          2.90443863        1.25045125        0.56664130
 C         -0.92629441        3.04918503       -1.21551121
 C          0.61860028       -0.56607435       -2.15586319
 C          2.81533382       -1.32667580       -1.30528912
 C          5.08542603       -1.98665339       -0.49300524
 C         -1.16904156        3.49413555        2.57587607
 C         -1.08936800        3.52555062        0.09526860
 C          2.21311090       -1.85535229        2.72552522
 C          2.94877935        0.15723094        1.45542039
 C          4.12706158        2.15050289        0.55327419
 C         -1.33663202        3.99896772       -2.32634713
 H         -0.31194323       -0.94740502       -2.57417776
 H          1.13478333        0.15435750       -2.78673859
 H          1.57332368       -3.13807991       -0.53092399
 H          3.28048800       -0.45182610       -1.72994768
 H          5.54741507       -2.67137748        0.21343751
 H          5.53340649       -2.13456790       -1.47456968
 H          5.26554355       -0.95959064       -0.18739537
 H         -0.89277780        2.85042375        3.40715733
 H         -0.63064544        4.43601612        2.64795589
 H         -2.23630775        3.69806250        2.61676611
 H         -1.49862259        4.51754189        0.21088701
 H          1.27716090       -2.22382532        3.13794349
 H          2.71387313       -2.68174460        2.22017725
 H          2.85343749       -1.48703195        3.52043431
 H          3.84960099        0.05293379        2.04235785
 H          4.00694075        2.91315302       -0.21206281
 H          4.24029401        2.62995034        1.52317439
 H          5.02427871        1.56986245        0.35173759
 H         -0.76667165        4.92194065       -2.25384484
 H         -1.15143316        3.53132520       -3.28951894
 H         -2.39377599        4.23567835       -2.23462167
 N         -2.65156252        0.25763284       -0.05700747
 N         -1.70583285       -1.68022665       -0.16525333
 N         -1.55868687       -0.35678956       -0.20860983
 C         -3.63062558       -0.67802424        0.10138169
 C         -3.01975219       -1.95686285        0.03138435
 C         -5.00590230       -0.55841454        0.30029763
 C         -3.75760683       -3.12826180        0.15474746
 C         -5.72441288       -1.72445207        0.42177697
 C         -5.11274399       -2.98450977        0.35014620
 H         -5.47003292        0.41241597        0.35499919
 H         -3.28613494       -4.09648522        0.10036572
 H         -6.79165687       -1.67716140        0.57734172
 H         -5.72774508       -3.86585343        0.45243888
 H         -0.89600810       -2.28992034       -0.29550669
          57
  -94.8058880035000       4.654750405980083E-003 !mtd4
 RU         0.20770148        0.53446416       -0.25854064
 O          0.85728922       -2.63979347       -1.02523561
 O          3.12546876       -3.27354127       -0.04359918
 O         -0.37159757        1.64962349        1.36697965
 O          0.82620360       -0.84787650        1.13210356
 O          1.98437363        1.56351037       -0.22660631
 O         -0.50373406        1.93216242       -1.58747793
 C          1.43531533       -1.51380308       -1.47753407
 C          3.60658370       -2.25988733       -0.58416617
 C         -0.82986253        2.80830561        1.26358409
 C          1.93916492       -0.77137202        1.69875661
 C          2.90763440        1.25500165        0.55296056
 C         -0.93903291        3.04153232       -1.21626510
 C          0.61233087       -0.57266166       -2.15198715
 C          2.81309550       -1.32807319       -1.30737305
 C          5.08711317       -1.98328652       -0.50174923
 C         -1.16133217        3.49988660        2.57487438
 C         -1.09712322        3.52191391        0.09364816
 C          2.22928825       -1.84280939        2.72737305
 C          2.95742336        0.16480963        1.44519956
 C          4.12965435        2.15567163        0.52984476
 C         -1.36143003        3.98479551       -2.32813417
 H         -0.31930053       -0.95639009       -2.56566513
 H          1.12539334        0.14621056       -2.78716371
 H          1.57591977       -3.13778760       -0.52140852
 H          3.27563115       -0.45447604       -1.73741250
 H          5.26898282       -0.95016930       -0.21867455
 H          5.54970619       -2.65368988        0.21792026
 H          5.53335981       -2.15309882       -1.48063366
 H         -0.63029311        4.44657152        2.63752267
 H         -2.22990848        3.69503949        2.62412185
 H         -0.87262542        2.86264031        3.40691324
 H         -1.50985816        4.51261624        0.20791166
 H          2.72712365       -2.67147412        2.22284938
 H          2.87414812       -1.47098504        3.51696716
 H          1.29569907       -2.20940259        3.14674306
 H          3.86147085        0.06305660        2.02758952
 H          5.02609741        1.57482152        0.32549440
 H          4.00494147        2.91558642       -0.23747248
 H          4.24792064        2.63856126        1.49742525
 H         -2.42219216        4.20547768       -2.23745247
 H         -0.80563719        4.91629692       -2.25571658
 H         -1.16887408        3.51917275       -3.29083878
 N         -2.65106763        0.25585184       -0.05249029
 N         -1.70511300       -1.68230000       -0.15335233
 N         -1.55771796       -0.35898192       -0.19885093
 C         -3.63086826       -0.67940968        0.10369985
 C         -3.01989998       -1.95844331        0.03833597
 C         -5.00702433       -0.55924133        0.29604260
 C         -3.75854177       -3.12951263        0.16004066
 C         -5.72636546       -1.72497109        0.41557878
 C         -5.11459168       -2.98522984        0.34866454
 H         -5.47122678        0.41176065        0.34700386
 H         -3.28703804       -4.09790955        0.10917728
 H         -6.79437651       -1.67725779        0.56565198
 H         -5.73027476       -3.86631880        0.44901619
 H         -0.89506073       -2.29223775       -0.28077794
          57
  -94.8058879930000       4.654698687109267E-003 !md5
 RU         0.20889551        0.53774792       -0.26102941
 O          0.87474525       -2.63008297       -1.04120123
 O          3.13979218       -3.26203597       -0.05061731
 O         -0.38948084        1.64069967        1.36595658
 O          0.82260534       -0.85060298        1.12582599
 O          1.98143258        1.57308320       -0.20928971
 O         -0.49747398        1.93991521       -1.58792819
 C          1.45155048       -1.49946924       -1.48342237
 C          3.62027211       -2.24311037       -0.58175612
 C         -0.86391732        2.79307489        1.26505119
 C          1.93203176       -0.77508033        1.69957671
 C          2.90035250        1.26290338        0.57472028
 C         -0.94749351        3.04255796       -1.21416670
 C          0.62936771       -0.55762638       -2.15775622
 C          2.82753714       -1.30963931       -1.30368304
 C          5.09908021       -1.96099143       -0.48817505
 C         -1.22183686        3.47006192        2.57698789
 C         -1.12725894        3.51135066        0.09709761
 C          2.21936821       -1.85372002        2.72140015
 C          2.94859954        0.16631590        1.45922612
 C          4.11818203        2.16947068        0.56764534
 C         -1.36356399        3.99050361       -2.32446344
 H         -0.29854064       -0.94232848       -2.57883497
 H          1.14360306        0.16668653       -2.78574583
 H          1.59220685       -3.12883671       -0.53661627
 H          3.28936619       -0.43159149       -1.72535361
 H          5.56051514       -2.63655549        0.22740493
 H          5.55168709       -2.11871699       -1.46614226
 H          5.27462479       -0.92998527       -0.19356072
 H         -2.29445299        3.64453426        2.61567855
 H         -0.93034124        2.83291069        3.40811828
 H         -0.70965032        4.42618793        2.65138662
 H         -1.55392794        4.49587896        0.21343303
 H          2.86112517       -1.48728180        3.51600786
 H          1.28460742       -2.22425523        3.13468652
 H          2.71970603       -2.67825179        2.21251598
 H          3.84920404        0.06365889        2.04675972
 H          4.00036915        2.92827691       -0.20185811
 H          4.21955721        2.65403077        1.53637523
 H          5.02062662        1.59330772        0.37718576
 H         -2.42740768        4.20091271       -2.24643438
 H         -0.81730054        4.92640213       -2.23755553
 H         -1.15387085        3.53405441       -3.28798960
 N         -2.64870322        0.24782132       -0.06231542
 N         -1.69583236       -1.68650494       -0.17142155
 N         -1.55365573       -0.36254572       -0.21504461
 C         -3.62400539       -0.69143425        0.09756865
 C         -3.00847387       -1.96801089        0.02713999
 C         -4.99933104       -0.57665264        0.29886025
 C         -3.74189072       -3.14198510        0.15241772
 C         -5.71336655       -1.74521180        0.42238027
 C         -5.09718652       -3.00303644        0.35030817
 H         -5.46680366        0.39255931        0.35391572
 H         -3.26705668       -4.10854789        0.09780312
 H         -6.78046622       -1.70171280        0.58001941
 H         -5.70875152       -3.88655828        0.45436355
 H         -0.88368469       -2.29299179       -0.30168793
          57
  -94.8058879878000       4.654673074206289E-003 !mtd4
 RU         0.20712636        0.53443431       -0.26002136
 O          0.85663637       -2.63857630       -1.03261916
 O          3.12175788       -3.27758539       -0.04722960
 O         -0.37620828        1.64618010        1.36643498
 O          0.81907196       -0.85297661        1.12853901
 O          1.98486215        1.56128928       -0.21827166
 O         -0.49558657        1.93765442       -1.58771268
 C          1.43694139       -1.51192180       -1.48017809
 C          3.60512490       -2.26246789       -0.58303243
 C         -0.82739703        2.80773962        1.26450261
 C          1.93037849       -0.78000953        1.69892533
 C          2.90486512        1.24944108        0.56383487
 C         -0.92364280        3.04935956       -1.21513015
 C          0.61669363       -0.56831949       -2.15459474
 C          2.81435666       -1.32771261       -1.30539979
 C          5.08557678       -1.98700742       -0.49535819
 C         -1.16228735        3.49676320        2.57627012
 C         -1.08394740        3.52695445        0.09557238
 C          2.21584644       -1.85549320        2.72461668
 C          2.95046743        0.15601159        1.45228952
 C          4.12754233        2.14935593        0.54843983
 C         -1.33339850        3.99936555       -2.32600998
 H         -0.31403598       -0.95030195       -2.57191322
 H          1.13225939        0.15162049       -2.78654176
 H          1.57350890       -3.13876210       -0.52842081
 H          3.27883654       -0.45315624       -1.73138547
 H          5.26673084       -0.95686200       -0.20110420
 H          5.54677840       -2.66466326        0.21838780
 H          5.53374311       -2.14637034       -1.47509117
 H         -0.88394362        2.85415470        3.40771635
 H         -0.62434857        4.43905681        2.64606003
 H         -2.22961195        3.70004992        2.61926100
 H         -1.49016054        4.52021712        0.21102492
 H          2.85780809       -1.48705836        3.51815758
 H          1.28044519       -2.22325604        3.13891204
 H          2.71529529       -2.68241598        2.21883565
 H          3.85233234        0.05123862        2.03752017
 H          4.00833926        2.90906363       -0.21997156
 H          4.23907559        2.63274041        1.51660131
 H          5.02521265        1.56815172        0.35072252
 H         -1.14536612        3.53301878       -3.28922119
 H         -2.39127937        4.23353242       -2.23634435
 H         -0.76583645        4.92357722       -2.25149252
 N         -2.65207808        0.25833874       -0.05758498
 N         -1.70789965       -1.68047801       -0.16210043
 N         -1.55953537       -0.35719888       -0.20680974
 C         -3.63221474       -0.67624892        0.10044772
 C         -3.02238870       -1.95572688        0.03296474
 C         -5.00768205       -0.55505062        0.29703674
 C         -3.76159006       -3.12622853        0.15675863
 C         -5.72750453       -1.72022455        0.41898822
 C         -5.11688862       -2.98093010        0.34998022
 H         -5.47092880        0.41631399        0.34971965
 H         -3.29103265       -4.09500969        0.10442796
 H         -6.79492332       -1.67171201        0.57298409
 H         -5.73284687       -3.86155680        0.45268883
 H         -0.89844548       -2.29092574       -0.29056480
          57
  -94.8058879586000       4.654529250291183E-003 !mtd1
 RU         0.20777678        0.53803645       -0.25707211
 O          0.87290812       -2.63317615       -1.02564205
 O          3.14278349       -3.26119593       -0.04467095
 O         -0.38323936        1.64787762        1.36790122
 O          0.83210009       -0.84212615        1.13320981
 O          1.97971937        1.57504484       -0.22275215
 O         -0.51005568        1.93187017       -1.58657707
 C          1.44735490       -1.50466305       -1.47625791
 C          3.62079166       -2.24521719       -0.58361255
 C         -0.86081650        2.79871069        1.26430814
 C          1.94546443       -0.76286425        1.69862848
 C          2.90588980        1.26774011        0.55376817
 C         -0.96324739        3.03415587       -1.21552568
 C          0.62156760       -0.56583048       -2.15048942
 C          2.82436030       -1.31446039       -1.30498691
 C          5.10057013       -1.96469513       -0.50129609
 C         -1.20864533        3.48286687        2.57525571
 C         -1.13542671        3.50949927        0.09437904
 C          2.23993018       -1.83413563        2.72618317
 C          2.96081836        0.17627846        1.44422445
 C          4.12567529        2.17137959        0.52866130
 C         -1.39311629        3.97346543       -2.32789178
 H         -0.30793539       -0.95274971       -2.56601265
 H          1.13264479        0.15599738       -2.78391262
 H          1.59302921       -3.12948263       -0.52227564
 H          3.28423480       -0.43881995       -1.73367828
 H          5.54693412       -2.13201069       -1.48055746
 H          5.27983742       -0.93149909       -0.21685717
 H          5.56518424       -2.63488605        0.21727309
 H         -2.28001941        3.66340913        2.61909678
 H         -0.91569817        2.84782959        3.40749478
 H         -0.69083632        4.43652299        2.64277874
 H         -1.56483901        4.49310721        0.20840964
 H          2.88392145       -1.46068325        3.51572121
 H          1.30784034       -2.20426476        3.14577720
 H          2.74037490       -2.66070286        2.22080602
 H          3.86635757        0.07613283        2.02457201
 H          5.02246193        1.59318045        0.31827723
 H          3.99597275        2.93361659       -0.23551766
 H          4.24719120        2.65111265        1.49739294
 H         -1.18437987        3.51452944       -3.29043466
 H         -2.45849200        4.17431250       -2.24528006
 H         -0.85517999        4.91475368       -2.24797715
 N         -2.64956380        0.24537731       -0.05496644
 N         -1.69446642       -1.68834722       -0.15487472
 N         -1.55320340       -0.36438795       -0.20048292
 C         -3.62504426       -0.69442006        0.10080204
 C         -3.00807062       -1.97059615        0.03608343
 C         -5.00183031       -0.58056589        0.29241336
 C         -3.74133249       -3.14503984        0.15773942
 C         -5.71580167       -1.74958593        0.41195367
 C         -5.09812703       -3.00699643        0.34569657
 H         -5.47052435        0.38830094        0.34291004
 H         -3.26532035       -4.11125298        0.10739285
 H         -6.78408208       -1.70679213        0.56157330
 H         -5.70974742       -3.89090629        0.44604834
 H         -0.88143341       -2.29440052       -0.28179719
          57
  -94.8058879546000       4.654509548735881E-003 !md7
 RU         0.20849730        0.53785739       -0.25886936
 O          0.87528045       -2.63106110       -1.03054936
 O          3.14437192       -3.25829020       -0.04664872
 O         -0.38565682        1.64345650        1.36786383
 O          0.82991982       -0.84517273        1.12985606
 O          1.98019094        1.57512344       -0.21816892
 O         -0.50605463        1.93526530       -1.58641874
 C          1.44962234       -1.50171691       -1.47913587
 C          3.62236358       -2.24151168       -0.58407382
 C         -0.86491984        2.79379154        1.26620262
 C          1.94142593       -0.76608747        1.69896934
 C          2.90387705        1.26742016        0.56119056
 C         -0.96090213        3.03613288       -1.21330770
 C          0.62428410       -0.56272580       -2.15370503
 C          2.82624309       -1.31066953       -1.30571340
 C          5.10179195       -1.95983303       -0.49956487
 C         -1.21870020        3.47295524        2.57815474
 C         -1.13721936        3.50748971        0.09755353
 C          2.23333259       -1.83887315        2.72569086
 C          2.95680126        0.17433562        1.44972140
 C          4.12229159        2.17307197        0.54298557
 C         -1.38812627        3.97865889       -2.32397058
 H         -0.30464004       -0.94967129       -2.57048377
 H          1.13576486        0.15990722       -2.78587545
 H          1.59499326       -3.12737246       -0.52667225
 H          3.28604454       -0.43417151       -1.73275568
 H          5.54951713       -2.12634312       -1.47835361
 H          5.27985610       -0.92660489       -0.21448143
 H          5.56602081       -2.63001615        0.21925858
 H         -2.29180535        3.64334175        2.62205865
 H         -0.92022444        2.83917836        3.40942650
 H         -0.70979955        4.43124744        2.64717955
 H         -1.56829279        4.49017723        0.21322578
 H          2.87282017       -1.46559874        3.51898382
 H          1.30009203       -2.21183503        3.14021290
 H          2.73796581       -2.66324496        2.22090689
 H          3.86034364        0.07401359        2.03313048
 H          4.23260697        2.65851872        1.51026140
 H          5.02246717        1.59578193        0.34527034
 H          3.99863909        2.93105444       -0.22639676
 H         -2.45493025        4.17405464       -2.24671319
 H         -0.85517584        4.92210550       -2.23660922
 H         -1.17180097        3.52499885       -3.28733307
 N         -2.64913743        0.24519720       -0.06258736
 N         -1.69327169       -1.68843718       -0.15701861
 N         -1.55254636       -0.36452409       -0.20638264
 C         -3.62420089       -0.69454881        0.09602024
 C         -3.00667629       -1.97065886        0.03516529
 C         -5.00094966       -0.58054216        0.28770941
 C         -3.73939211       -3.14493624        0.16161113
 C         -5.71435798       -1.74941381        0.41194224
 C         -5.09610729       -3.00676742        0.35010053
 H         -5.46996115        0.38834279        0.33485396
 H         -3.26304406       -4.11116190        0.11473390
 H         -6.78256918       -1.70653903        0.56202833
 H         -5.70719947       -3.89057475        0.45450604
 H         -0.88006966       -2.29443068       -0.28269723
          57
  -94.8058879380000       4.654427788190019E-003 !mtd1
 RU         0.20877836        0.53796131       -0.25936112
 O          0.87034149       -2.63325101       -1.03325990
 O          3.13658837       -3.26618642       -0.04780789
 O         -0.38466884        1.64528576        1.36645222
 O          0.82734518       -0.84634407        1.12934715
 O          1.98193792        1.57268696       -0.21777566
 O         -0.50208890        1.93643927       -1.58775285
 C          1.44720480       -1.50434541       -1.47970366
 C          3.61721777       -2.24943481       -0.58297329
 C         -0.85985298        2.79721035        1.26415940
 C          1.93809439       -0.76801715        1.70014388
 C          2.90343925        1.26526347        0.56427654
 C         -0.95140390        3.03987289       -1.21551370
 C          0.62416063       -0.56298827       -2.15387959
 C          2.82392428       -1.31614708       -1.30448616
 C          5.09664321       -1.96896216       -0.49369649
 C         -1.21429693        3.47723013        2.57552234
 C         -1.12735791        3.51211928        0.09505035
 C          2.22839507       -1.84218665        2.72584381
 C          2.95374551        0.17280996        1.45371642
 C          4.12262764        2.16992080        0.54775098
 C         -1.37110552        3.98476789       -2.32701073
 H         -0.30503127       -0.94782198       -2.57204763
 H          1.13760476        0.15920847       -2.78496432
 H          1.58870578       -3.13138358       -0.52888672
 H          3.28598638       -0.43981501       -1.72943698
 H          5.27285275       -0.94421633       -0.17798825
 H          5.56270151       -2.65851532        0.20535368
 H          5.54348004       -2.10492116       -1.47746816
 H         -0.71569136        4.44122630        2.63962988
 H         -2.28910994        3.63599418        2.62326466
 H         -0.90631283        2.84907103        3.40762538
 H         -1.55434060        4.49667413        0.21000507
 H          2.86847679       -1.47078596        3.51951548
 H          1.29463164       -2.21426703        3.13994934
 H          2.73171843       -2.66686355        2.22027464
 H          3.85580783        0.07272086        2.03949754
 H          3.99689121        2.93305960       -0.21617984
 H          4.23776277        2.64848111        1.51783982
 H          5.02115018        1.59277588        0.34198801
 H         -1.16911469        3.52363475       -3.28993882
 H         -2.43351120        4.19998888       -2.24316761
 H         -0.82038374        4.91870880       -2.24735837
 N         -2.64914543        0.24803681       -0.05763647
 N         -1.69569212       -1.68625912       -0.16262625
 N         -1.55361684       -0.36233619       -0.20696431
 C         -3.62481915       -0.69127976        0.09983025
 C         -3.00889654       -1.96779465        0.03180970
 C         -5.00088432       -0.57681045        0.29618170
 C         -3.74245083       -3.14192798        0.15474743
 C         -5.71513019       -1.74551488        0.41716738
 C         -5.09848996       -3.00325162        0.34755383
 H         -5.46887982        0.39224771        0.34933197
 H         -3.26711948       -4.10834118        0.10195682
 H         -6.78282964       -1.70218654        0.57069597
 H         -5.71025489       -3.88689024        0.44937988
 H         -0.88321057       -2.29261732       -0.29208793
          57
  -94.8058879354000       4.654414982431240E-003 !mtd5
 RU         0.20802276        0.53413611       -0.26052909
 O          0.85287366       -2.63941366       -1.03354900
 O          3.11736921       -3.27849573       -0.04690253
 O         -0.37244153        1.64699763        1.36618543
 O          0.81889843       -0.85343569        1.12832577
 O          1.98675271        1.55932104       -0.21998974
 O         -0.49485764        1.93761452       -1.58787041
 C          1.43378209       -1.51327073       -1.48178450
 C          3.60135368       -2.26394900       -0.58329019
 C         -0.82324288        2.80874362        1.26435136
 C          1.93012535       -0.78079694        1.69892427
 C          2.90599465        1.24762166        0.56309572
 C         -0.92304401        3.04926250       -1.21520496
 C          0.61402158       -0.56921980       -2.15596240
 C          2.81134165       -1.32976476       -1.30718304
 C          5.08186002       -1.98911104       -0.49499331
 C         -1.15533598        3.49869813        2.57634327
 C         -1.08161499        3.52739393        0.09549135
 C          2.21488002       -1.85633746        2.72473726
 C          2.95070959        0.15461726        1.45214775
 C          4.12841427        2.14793181        0.54934700
 C         -1.33455606        3.99869691       -2.32591219
 H         -0.31755354       -0.95023802       -2.57221974
 H          1.12972446        0.15007570       -2.78850498
 H          1.56943731       -3.13960273       -0.52894307
 H          3.27618236       -0.45563650       -1.73366610
 H          5.26417522       -0.95499100       -0.21598267
 H          5.54006906       -2.65711017        0.22971354
 H          5.53231313       -2.16438535       -1.47101362
 H         -0.88061159        2.85415860        3.40752501
 H         -0.61217007        4.43798508        2.64683012
 H         -2.22152247        3.70788249        2.61902961
 H         -1.48766653        4.52070836        0.21110372
 H          1.27921504       -2.22309601        3.13935802
 H          2.71334425       -2.68389993        2.21899599
 H          2.85740631       -1.48830186        3.51801078
 H          3.85225859        0.04987649        2.03786315
 H          4.23709540        2.63309550        1.51699092
 H          5.02683366        1.56667178        0.35522426
 H          4.01100709        2.90631407       -0.22066206
 H         -0.76819863        4.92377778       -2.25176365
 H         -1.14640711        3.53232335       -3.28917946
 H         -2.39283008        4.23127611       -2.23555716
 N         -2.65186241        0.26016430       -0.05655981
 N         -1.70829828       -1.67895911       -0.16098647
 N         -1.55955670       -0.35575329       -0.20602997
 C         -3.63223631       -0.67412760        0.10186917
 C         -3.02278677       -1.95378274        0.03436648
 C         -5.00767144       -0.55264828        0.29854200
 C         -3.76218090       -3.12414795        0.15830095
 C         -5.72774311       -1.71768279        0.42043259
 C         -5.11744285       -2.97854917        0.35146321
 H         -5.47074980        0.41879481        0.35123710
 H         -3.29175572       -4.09299428        0.10595806
 H         -6.79517233       -1.66893225        0.57424357
 H         -5.73361907       -3.85903660        0.45403737
 H         -0.89914084       -2.28974103       -0.29016338
          57
  -94.8058879284000       4.654380505628106E-003 !md8
 RU         0.20771972        0.53791842       -0.25823182
 O          0.87493731       -2.63230456       -1.02946592
 O          3.14368872       -3.26200745       -0.04551908
 O         -0.38672321        1.64584682        1.36684893
 O          0.82835335       -0.84448391        1.13147375
 O          1.97976088        1.57457413       -0.21814051
 O         -0.50567097        1.93419810       -1.58754090
 C          1.45032102       -1.50304193       -1.47713393
 C          3.62235091       -2.24525337       -0.58217097
 C         -0.86303787        2.79720723        1.26368014
 C          1.94007560       -0.76577888        1.70015412
 C          2.90358717        1.26652308        0.56088822
 C         -0.95695219        3.03713277       -1.21609376
 C          0.62576394       -0.56341639       -2.15186711
 C          2.82687826       -1.31298607       -1.30283258
 C          5.10186307       -1.96382221       -0.49703789
 C         -1.21638111        3.47868393        2.57452419
 C         -1.13242503        3.51056715        0.09405841
 C          2.23201944       -1.83834418        2.72711229
 C          2.95588331        0.17405226        1.45020971
 C          4.12355307        2.17002303        0.54004130
 C         -1.38029199        3.97963113       -2.32828435
 H         -0.30268723       -0.95003576       -2.57000562
 H          1.13813662        0.15924491       -2.78329516
 H          1.59376971       -3.12944722       -0.52539711
 H          3.28757982       -0.43651363       -1.72896428
 H          5.27830735       -0.93912642       -0.18135697
 H          5.57042752       -2.65334054        0.20035299
 H          5.54598333       -2.09896907       -1.48214701
 H         -2.28938545        3.64961985        2.61804214
 H         -0.91846143        2.84610538        3.40686387
 H         -0.70713801        4.43686500        2.64215159
 H         -1.56060429        4.49467713        0.20836251
 H          2.74006905       -2.66127570        2.22346501
 H          2.86851720       -1.46374553        3.52218966
 H          1.29865069       -2.21373216        3.13911333
 H          3.85952693        0.07340915        2.03345789
 H          3.99426193        2.93537819       -0.22107663
 H          4.24511602        2.64563371        1.51077539
 H          5.02017709        1.59243878        0.32718858
 H         -1.17045596        3.52133352       -3.29089400
 H         -2.44510418        4.18449150       -2.24846181
 H         -0.83893333        4.91870990       -2.24543465
 N         -2.64916004        0.24577138       -0.05461748
 N         -1.69562169       -1.68821406       -0.16386515
 N         -1.55360521       -0.36417473       -0.20535297
 C         -3.62474563       -0.69389202        0.10116596
 C         -3.00881034       -1.97024276        0.03035561
 C         -5.00073769       -0.57970709        0.29821608
 C         -3.74252854       -3.14456383        0.15052816
 C         -5.71507483       -1.74860280        0.41671885
 C         -5.09853395       -3.00620415        0.34388821
 H         -5.46853376        0.38931956        0.35372284
 H         -3.26742306       -4.11095028        0.09522987
 H         -6.78272261       -1.70555786        0.57071908
 H         -5.71041184       -3.89001661        0.44354402
 H         -0.88307919       -2.29441105       -0.29317932
          57
  -94.8058878871000       4.654177097610842E-003 !mtd2
 RU         0.20849423        0.53753528       -0.25844037
 O          0.87476582       -2.63271852       -1.02791148
 O          3.14401283       -3.26044656       -0.04477574
 O         -0.38410180        1.64582409        1.36703670
 O          0.83214526       -0.84279863        1.13195570
 O          1.97957528        1.57597242       -0.22195223
 O         -0.50938964        1.93187316       -1.58741318
 C          1.44936298       -1.50380290       -1.47735334
 C          3.62212585       -2.24408469       -0.58279890
 C         -0.86374107        2.79584711        1.26400251
 C          1.94426350       -0.76192138        1.69959885
 C          2.90428639        1.27016428        0.55691336
 C         -0.96441350        3.03318780       -1.21576251
 C          0.62393031       -0.56497830       -2.15208483
 C          2.82606236       -1.31314816       -1.30442181
 C          5.10157544       -1.96224231       -0.49857500
 C         -1.21492300        3.47774255        2.57521607
 C         -1.13848619        3.50713327        0.09441340
 C          2.23836825       -1.83311947        2.72735507
 C          2.95859612        0.17897170        1.44769431
 C          4.12249798        2.17599463        0.53491389
 C         -1.39439012        3.97300410       -2.32766121
 H         -0.30503890       -0.95206578       -2.56863640
 H          1.13537037        0.15728585       -2.78471195
 H          1.59442689       -3.12900926       -0.52394256
 H          3.28615650       -0.43698765       -1.73184497
 H          5.27822707       -0.93505692       -0.19131828
 H          5.56943254       -2.64637969        0.20456758
 H          5.54632221       -2.10581483       -1.48223847
 H         -0.70897737        4.43787105        2.63988102
 H         -2.28839396        3.64480618        2.62227128
 H         -0.91183860        2.84731007        3.40732992
 H         -1.56975078        4.48987630        0.20886977
 H          2.74017704       -2.65914534        2.22244589
 H          2.88104784       -1.45924299        3.51776011
 H          1.30609543       -2.20417111        3.14573461
 H          3.86273483        0.08046268        2.03052223
 H          5.02249808        1.59847154        0.33703624
 H          3.99754221        2.93224039       -0.23598275
 H          4.23413724        2.66363161        1.50093690
 H         -1.18542553        3.51466666       -3.29044316
 H         -2.45978746        4.17368968       -2.24504472
 H         -0.85655672        4.91431220       -2.24715164
 N         -2.64814794        0.24476546       -0.05554485
 N         -1.69396142       -1.68928304       -0.15816930
 N         -1.55221939       -0.36534948       -0.20294767
 C         -3.62375693       -0.69472598        0.10108377
 C         -3.00741734       -1.97111430        0.03453762
 C         -5.00015091       -0.58033411        0.29514565
 C         -3.74105247       -3.14528649        0.15662495
 C         -5.71444826       -1.74908891        0.41526606
 C         -5.09745609       -3.00672875        0.34705683
 H         -5.46829640        0.38873031        0.34697452
 H         -3.26559585       -4.11170053        0.10491077
 H         -6.78244789       -1.70588542        0.56676204
 H         -5.70930196       -3.89041817        0.44797127
 H         -0.88116136       -2.29544481       -0.28604174
          57
  -94.8058878762000       4.654123415156705E-003 !mtd4
 RU         0.20775086        0.53409198       -0.25827340
 O          0.85667075       -2.64012199       -1.02513084
 O          3.12593178       -3.27339938       -0.04477388
 O         -0.37151146        1.64964977        1.36702024
 O          0.82539343       -0.84892764        1.13214201
 O          1.98474458        1.56256210       -0.22524878
 O         -0.50209546        1.93223954       -1.58753459
 C          1.43435140       -1.51405940       -1.47781227
 C          3.60631683       -2.25946325       -0.58538649
 C         -0.82912216        2.80857305        1.26328350
 C          1.93845747       -0.77340928        1.69873183
 C          2.90750030        1.25369681        0.55480152
 C         -0.93648980        3.04205747       -1.21659815
 C          0.61101816       -0.57315558       -2.15205940
 C          2.81212748       -1.32793457       -1.30821501
 C          5.08671510       -1.98194398       -0.50369312
 C         -1.16094164        3.50040240        2.57436673
 C         -1.09514772        3.52243312        0.09323483
 C          2.22833711       -1.84587522        2.72634287
 C          2.95696285        0.16273478        1.44610068
 C          4.12914522        2.15492752        0.53360679
 C         -1.35642049        3.98602019       -2.32880024
 H         -0.32091607       -0.95686669       -2.56505481
 H          1.12366652        0.14570101       -2.78757536
 H          1.57545925       -3.13794456       -0.52158677
 H          3.27415974       -0.45412436       -1.73838522
 H          5.26779198       -0.94956707       -0.21737642
 H          5.55062738       -2.65418388        0.21340287
 H          5.53214383       -2.14797389       -1.48358558
 H         -0.87875588        2.86043148        3.40654446
 H         -0.62403726        4.44360627        2.63989429
 H         -2.22836133        3.70238331        2.62041618
 H         -1.50709316        4.51348692        0.20730628
 H          2.87220487       -1.47453796        3.51697609
 H          1.29464705       -2.21366586        3.14442011
 H          2.72729507       -2.67353463        2.22127901
 H          3.86079347        0.06039944        2.02872605
 H          5.02703228        1.57408798        0.33583787
 H          4.00736710        2.91200359       -0.23698314
 H          4.24232747        2.64161924        1.49992680
 H         -0.79617745        4.91500910       -2.25809375
 H         -1.16714667        3.51860028       -3.29128493
 H         -2.41599046        4.21173042       -2.23692587
 N         -2.65132345        0.25666768       -0.05350571
 N         -1.70571073       -1.68176598       -0.15230357
 N         -1.55803902       -0.35850196       -0.19883012
 C         -3.63137749       -0.67827410        0.10297817
 C         -3.02065908       -1.95748749        0.03883966
 C         -5.00761148       -0.55765973        0.29448537
 C         -3.75959951       -3.12830688        0.16113849
 C         -5.72726132       -1.72314054        0.41449873
 C         -5.11571875       -2.98358398        0.34888342
 H         -5.47162506        0.41348986        0.34426535
 H         -3.28823252       -4.09683115        0.11150135
 H         -6.79533241       -1.67510055        0.56402836
 H         -5.73159939       -3.86445271        0.44994711
 H         -0.89577637       -2.29194799       -0.27922117
          57
  -94.8058878698000       4.654091895456736E-003 !mtd12
 RU         0.20797947        0.53465753       -0.26062018
 O          0.85782337       -2.63775451       -1.03446760
 O          3.12335910       -3.27501355       -0.04841455
 O         -0.37589503        1.64566922        1.36613794
 O          0.81942496       -0.85327672        1.12765146
 O          1.98547743        1.56188409       -0.21747896
 O         -0.49536881        1.93784841       -1.58801147
 C          1.43749011       -1.51066530       -1.48188059
 C          3.60599254       -2.25944180       -0.58398312
 C         -0.83065960        2.80587647        1.26442130
 C          1.93007670       -0.77986483        1.69931504
 C          2.90429469        1.25087104        0.56637257
 C         -0.92764775        3.04782655       -1.21513665
 C          0.61672498       -0.56738000       -2.15601541
 C          2.81472571       -1.32549637       -1.30687448
 C          5.08615429       -1.98258675       -0.49593189
 C         -1.16672962        3.49390670        2.57640206
 C         -1.08990765        3.52439286        0.09568480
 C          2.21535990       -1.85629201        2.72404836
 C          2.94955243        0.15724266        1.45461238
 C          4.12576783        2.15249650        0.55418630
 C         -1.34099196        3.99652252       -2.32578641
 H         -0.31409356       -0.94957543       -2.57292042
 H          1.13175155        0.15290404       -2.78799241
 H          1.57490564       -3.13757795       -0.53035465
 H          3.27855673       -0.45043660       -1.73256167
 H          5.26618221       -0.95208092       -0.20225198
 H          5.54771355       -2.65937732        0.21839408
 H          5.53483164       -2.14213336       -1.47540917
 H         -2.23239815        3.70622722        2.61510852
 H         -0.89710997        2.84701517        3.40739762
 H         -0.62103795        4.43141888        2.65104554
 H         -1.49964085        4.51616947        0.21143134
 H          1.27984268       -2.22483570        3.13737486
 H          2.71543222       -2.68252150        2.21773500
 H          2.85665969       -1.48841620        3.51836399
 H          3.85058972        0.05325512        2.04125601
 H          4.23591765        2.63377839        1.52355351
 H          5.02430921        1.57281464        0.35592790
 H          4.00634951        2.91375740       -0.21264307
 H         -2.40317746        4.21389779       -2.24424612
 H         -0.78851393        4.92904446       -2.24283851
 H         -1.13824359        3.53671483       -3.28915716
 N         -2.65150434        0.25760713       -0.05949217
 N         -1.70587128       -1.68064070       -0.16153276
 N         -1.55852457       -0.35733197       -0.20808502
 C         -3.63090267       -0.67752807        0.09986609
 C         -3.02009654       -1.95662507        0.03406136
 C         -5.00645628       -0.55716613        0.29634396
 C         -3.75828793       -3.12756346        0.15970607
 C         -5.72532936       -1.72276411        0.41986536
 C         -5.11369078       -2.98308425        0.35275933
 H         -5.47050294        0.41389010        0.34769543
 H         -3.28690106       -4.09601011        0.10868688
 H         -6.79280378       -1.67489471        0.57366551
 H         -5.72895596       -3.86406205        0.45659880
 H         -0.89604045       -2.29065049       -0.28981041
          57
  -94.8058878499000       4.653993890262173E-003 !mtd2
 RU         0.20827634        0.53401421       -0.26081073
 O          0.85596306       -2.63929264       -1.03214267
 O          3.12203277       -3.27541306       -0.04629408
 O         -0.37192183        1.64757056        1.36551093
 O          0.82043962       -0.85220832        1.12881376
 O          1.98619275        1.56062622       -0.22110206
 O         -0.49803135        1.93528165       -1.58869408
 C          1.43545515       -1.51268773       -1.48107559
 C          3.60451399       -2.26090089       -0.58395152
 C         -0.82521254        2.80831392        1.26313631
 C          1.93144318       -0.77805337        1.69961264
 C          2.90539711        1.25064720        0.56268920
 C         -0.93065886        3.04537059       -1.21649427
 C          0.61439543       -0.57002377       -2.15568346
 C          2.81289262       -1.32766411       -1.30739317
 C          5.08471391       -1.98394050       -0.49708766
 C         -1.15578965        3.49930935        2.57496434
 C         -1.08838410        3.52456377        0.09389800
 C          2.21732399       -1.85289862        2.72584808
 C          2.95095364        0.15841727        1.45263010
 C          4.12696030        2.15211161        0.54844116
 C         -1.34891323        3.99134255       -2.32762860
 H         -0.31683763       -0.95236277       -2.57150310
 H          1.12907345        0.14956085       -2.78872471
 H          1.57320166       -3.13849854       -0.52765892
 H          3.27661169       -0.45325282       -1.73453100
 H          5.53234924       -2.14227435       -1.47718708
 H          5.26480611       -0.95369316       -0.20250771
 H          5.54713771       -2.66135958        0.21607699
 H         -0.62516167        4.44619781        2.63767387
 H         -2.22444381        3.69393109        2.62503339
 H         -0.86642561        2.86174740        3.40652402
 H         -1.49760770        4.51662031        0.20906340
 H          2.71761122       -2.67973092        2.22072492
 H          2.85863608       -1.48354621        3.51947489
 H          1.28199868       -2.22112041        3.13993387
 H          3.85232666        0.05513299        2.03885207
 H          4.23411703        2.63904672        1.51535599
 H          5.02620030        1.57150426        0.35621358
 H          4.00950006        2.90906422       -0.22294680
 H         -2.40863252        4.21682680       -2.23667423
 H         -0.78882245        4.92024778       -2.25463610
 H         -1.15852138        3.52553140       -3.29068752
 N         -2.65097811        0.25848657       -0.05444604
 N         -1.70708445       -1.68030071       -0.16125316
 N         -1.55862291       -0.35704786       -0.20503349
 C         -3.63104981       -0.67615403        0.10365192
 C         -3.02140149       -1.95561017        0.03468153
 C         -5.00635846       -0.55510980        0.30152295
 C         -3.76050239       -3.12621635        0.15806194
 C         -5.72614299       -1.72038127        0.42296985
 C         -5.11566261       -2.98104098        0.35227885
 H         -5.46958795        0.41619107        0.35525703
 H         -3.28999079       -4.09495681        0.10426940
 H         -6.79350624       -1.67197367        0.57784625
 H         -5.73160916       -3.86173253        0.45453718
 H         -0.89787051       -2.29089229       -0.29076888
          57
  -94.8058878436000       4.653962863928114E-003 !mtd1
 RU         0.20718689        0.53533887       -0.25801147
 O          0.85852171       -2.63896502       -1.02582623
 O          3.12710835       -3.27400874       -0.04579548
 O         -0.37360862        1.65068814        1.36689903
 O          0.82461295       -0.84782345        1.13234034
 O          1.98409545        1.56392765       -0.22402956
 O         -0.50317409        1.93302939       -1.58749110
 C          1.43652492       -1.51263397       -1.47734958
 C          3.60802808       -2.25992074       -0.58565047
 C         -0.83121548        2.80960077        1.26303767
 C          1.93749906       -0.77249765        1.69934386
 C          2.90698534        1.25445374        0.55559435
 C         -0.93878439        3.04247139       -1.21688661
 C          0.61340435       -0.57111107       -2.15119650
 C          2.81423943       -1.32703889       -1.30717542
 C          5.08858407       -1.98324331       -0.50385561
 C         -1.16326714        3.50162741        2.57394493
 C         -1.09756128        3.52314149        0.09283895
 C          2.22697570       -1.84536371        2.72664589
 C          2.95608692        0.16362556        1.44710557
 C          4.12949185        2.15449651        0.53339003
 C         -1.35995619        3.98559699       -2.32931626
 H         -0.31804923       -0.95480150       -2.56534482
 H          1.12646420        0.14828432       -2.78581599
 H          1.57718394       -3.13744154       -0.52260234
 H          3.27677545       -0.45300497       -1.73633934
 H          5.26962361       -0.95466173       -0.20397816
 H          5.55413827       -2.66445564        0.20363809
 H          5.53215388       -2.13563116       -1.48674903
 H         -0.63111966        4.44766884        2.63702249
 H         -2.23164595        3.69814690        2.62207395
 H         -0.87618207        2.86414749        3.40635903
 H         -1.51001079        4.51401112        0.20668970
 H          2.72525439       -2.67327412        2.22130789
 H          2.87129160       -1.47462333        3.51719670
 H          1.29313025       -2.21259880        3.14489319
 H          3.85984143        0.06111299        2.02982950
 H          4.00598936        2.91419432       -0.23433823
 H          4.24686857        2.63770731        1.50092887
 H          5.02587700        1.57313586        0.33026415
 H         -2.41960192        4.21072059       -2.23689274
 H         -0.80022086        4.91495951       -2.25943558
 H         -1.17098032        3.51779999       -3.29167627
 N         -2.65205213        0.25522189       -0.05389412
 N         -1.70412388       -1.68204103       -0.15324472
 N         -1.55803322       -0.35859797       -0.19951011
 C         -3.63095380       -0.68093718        0.10258640
 C         -3.01866965       -1.95939586        0.03825204
 C         -5.00730717       -0.56210655        0.29436420
 C         -3.75607527       -3.13116251        0.16064344
 C         -5.72544718       -1.72851560        0.41450572
 C         -5.11233240       -2.98818371        0.34876716
 H         -5.47256337        0.40843131        0.34450849
 H         -3.28351256       -4.09909090        0.11068032
 H         -6.79355295       -1.68182469        0.56422340
 H         -5.72710378       -3.86984703        0.44964667
 H         -0.89351837       -2.29130804       -0.28031308
          57
  -94.8058878420000       4.653954984254941E-003 !md6
 RU         0.20782869        0.53736425       -0.26085425
 O          0.86140506       -2.63454241       -1.03884563
 O          3.12386295       -3.27588849       -0.04958535
 O         -0.38217589        1.64504454        1.36598520
 O          0.81837620       -0.85156885        1.12680195
 O          1.98450381        1.56582132       -0.21363999
 O         -0.49451515        1.94157558       -1.58769107
 C          1.44260121       -1.50661453       -1.48226938
 C          3.60855173       -2.25979868       -0.58221898
 C         -0.84139687        2.80353605        1.26506101
 C          1.92806590       -0.77806819        1.70028771
 C          2.90318337        1.25361092        0.56986930
 C         -0.93045250        3.04996272       -1.21433161
 C          0.62355942       -0.56152705       -2.15613055
 C          2.81950468       -1.32289794       -1.30380502
 C          5.08876753       -1.98429196       -0.49055196
 C         -1.18587738        3.48723263        2.57712233
 C         -1.09901413        3.52348446        0.09680009
 C          2.21214770       -1.85500494        2.72484911
 C          2.94759883        0.15948202        1.45754303
 C          4.12593610        2.15349061        0.55710923
 C         -1.34097899        4.00026777       -2.32465183
 H         -0.30608474       -0.94281450       -2.57650455
 H          1.14033128        0.16015116       -2.78511233
 H          1.57731283       -3.13624130       -0.53476567
 H          3.28517017       -0.44724984       -1.72623696
 H          5.55272890       -2.68099680        0.20275867
 H          5.53564839       -2.11249683       -1.47531173
 H          5.26739122       -0.96283672       -0.16563684
 H         -0.65811758        4.43504396        2.64947084
 H         -2.25540681        3.67912274        2.61810268
 H         -0.90269429        2.84629008        3.40821656
 H         -1.51257714        4.51362328        0.21295310
 H          2.71415021       -2.68047223        2.21922835
 H          2.85127818       -1.48703331        3.52087664
 H          1.27603300       -2.22464869        3.13584130
 H          3.84805457        0.05508297        2.04504091
 H          4.00381224        2.91952096       -0.20451959
 H          4.24240079        2.62843847        1.52881003
 H          5.02229010        1.57342161        0.35000271
 H         -2.40109644        4.22626369       -2.24001071
 H         -0.78069623        4.92845696       -2.24432588
 H         -1.14432704        3.53805245       -3.28816932
 N         -2.65185179        0.25456803       -0.06056849
 N         -1.70189007       -1.68130850       -0.16721128
 N         -1.55760141       -0.35761318       -0.21161105
 C         -3.62886013       -0.68311379        0.09855947
 C         -3.01514348       -1.96065691        0.02979286
 C         -5.00438913       -0.56643144        0.29751093
 C         -3.75025316       -3.13360571        0.15478574
 C         -5.72017711       -1.73397069        0.42062053
 C         -5.10564029       -2.99272328        0.35048536
 H         -5.47075624        0.40338422        0.35118671
 H         -3.27652690       -4.10079046        0.10152198
 H         -6.78747262       -1.68893819        0.57649699
 H         -5.71856149       -3.87534187        0.45424428
 H         -0.89080820       -2.28937695       -0.29741295
          57
  -94.8058878219000       4.653855996988469E-003 !md5
 RU         0.20804523        0.53843304       -0.25750084
 O          0.87757734       -2.63040108       -1.03041154
 O          3.14728082       -3.25606093       -0.04658436
 O         -0.38934430        1.64365356        1.36831295
 O          0.82834679       -0.84519257        1.13115338
 O          1.97990328        1.57534613       -0.21508771
 O         -0.50402043        1.93619453       -1.58599229
 C          1.45110375       -1.50041160       -1.47848260
 C          3.62437181       -2.23824891       -0.58292093
 C         -0.87035650        2.79316568        1.26587620
 C          1.94068737       -0.76840072        1.69887772
 C          2.90438209        1.26525353        0.56235761
 C         -0.95799277        3.03771992       -1.21365508
 C          0.62518910       -0.56171392       -2.15259185
 C          2.82754107       -1.30816624       -1.30466853
 C          5.10358156       -1.95562585       -0.49797550
 C         -1.23052973        3.47053483        2.57699995
 C         -1.13883111        3.50790633        0.09693219
 C          2.23267421       -1.84282210        2.72384137
 C          2.95725152        0.17070979        1.44913446
 C          4.12364839        2.16971555        0.54400511
 C         -1.37864788        3.98215363       -2.32521302
 H         -0.30339523       -0.94899562       -2.56981220
 H          1.13623029        0.16174825       -2.78414508
 H          1.59761190       -3.12636636       -0.52669563
 H          3.28644858       -0.43108957       -1.73146455
 H          5.56471327       -2.61188340        0.23555016
 H          5.55458554       -2.14329869       -1.47150182
 H          5.28209301       -0.91701231       -0.23387274
 H         -2.30435859        3.63709553        2.61732010
 H         -0.93284680        2.83739394        3.40900028
 H         -0.72535775        4.43060311        2.64833183
 H         -1.57028045        4.49050342        0.21195307
 H          1.29946625       -2.21731220        3.13702980
 H          2.73845353       -2.66585750        2.21800708
 H          2.87128544       -1.47039540        3.51823790
 H          3.86164153        0.06804652        2.03079314
 H          5.02409871        1.59105615        0.35175472
 H          4.00290167        2.92482397       -0.22867922
 H          4.23107835        2.65909493        1.50965405
 H         -0.84066892        4.92268662       -2.23704252
 H         -1.16278275        3.52724482       -3.28809964
 H         -2.44448336        4.18343287       -2.25000513
 N         -2.64948202        0.24490621       -0.05943340
 N         -1.69359998       -1.68830964       -0.16173457
 N         -1.55297308       -0.36420205       -0.20655914
 C         -3.62430459       -0.69543728        0.09703411
 C         -3.00681085       -1.97129010        0.03084553
 C         -5.00082996       -0.58227819        0.29091790
 C         -3.73937733       -3.14610739        0.15315397
 C         -5.71406715       -1.75166265        0.41125843
 C         -5.09591914       -3.00875669        0.34345973
 H         -5.46987083        0.38635996        0.34262629
 H         -3.26302491       -4.11209402        0.10169386
 H         -6.78209984       -1.70940468        0.56279006
 H         -5.70695335       -3.89298727        0.44457364
 H         -0.88030810       -2.29390087       -0.28889836
          57
  -94.8058878073000       4.653784097098868E-003 !mtd1
 RU         0.20864599        0.53836895       -0.25859636
 O          0.87756714       -2.63054661       -1.03089520
 O          3.14641101       -3.25742323       -0.04616233
 O         -0.38749277        1.64380120        1.36752310
 O          0.83081372       -0.84370825        1.13075128
 O          1.97948491        1.57708545       -0.21819715
 O         -0.50744932        1.93435545       -1.58679550
 C          1.45173145       -1.50073250       -1.47865511
 C          3.62421090       -2.24001375       -0.58250629
 C         -0.86988263        2.79276014        1.26529058
 C          1.94252528       -0.76398796        1.69931459
 C          2.90370744        1.26973373        0.56062618
 C         -0.96456941        3.03451209       -1.21427892
 C          0.62633221       -0.56186811       -2.15326815
 C          2.82814481       -1.30916454       -1.30421342
 C          5.10338687       -1.95730007       -0.49650829
 C         -1.22690038        3.47103802        2.57678383
 C         -1.14300883        3.50565945        0.09631754
 C          2.23559211       -1.83643659        2.72606539
 C          2.95741511        0.17684620        1.44937495
 C          4.12213363        2.17533813        0.54099364
 C         -1.39260546        3.97591270       -2.32558616
 H         -0.30209868       -0.94906637       -2.57090987
 H          1.13782229        0.16141914       -2.78467220
 H          1.59709839       -3.12674370       -0.52668223
 H          3.28787461       -0.43226418       -1.73051215
 H          5.27977547       -0.92692061       -0.20016704
 H          5.56903884       -2.63417639        0.21507880
 H          5.55086980       -2.11216828       -1.47726694
 H         -0.92008086        2.84191043        3.40854342
 H         -0.72821151        4.43486817        2.64282664
 H         -2.30171745        3.62990502        2.62290364
 H         -1.57654927        4.48732157        0.21145784
 H          2.74303437       -2.65943669        2.22189013
 H          2.87296884       -1.46178427        3.52041299
 H          1.30267266       -2.21180870        3.13910424
 H          3.86126946        0.07694714        2.03240090
 H          4.23816689        2.65546975        1.51021632
 H          5.02091807        1.59869757        0.33497304
 H          3.99467323        2.93730029       -0.22383350
 H         -0.86248191        4.92084909       -2.23735382
 H         -1.17345359        3.52290012       -3.28862059
 H         -2.46009524        4.16827856       -2.25007171
 N         -2.64822194        0.24370905       -0.05862244
 N         -1.69227943       -1.68948737       -0.16079968
 N         -1.55175629       -0.36543644       -0.20611911
 C         -3.62291136       -0.69663263        0.09863079
 C         -3.00538683       -1.97247010        0.03253533
 C         -4.99932954       -0.58344818        0.29323598
 C         -3.73781448       -3.14727275        0.15580269
 C         -5.71243118       -1.75281609        0.41449592
 C         -5.09424581       -3.00990353        0.34688843
 H         -5.46837438        0.38519633        0.34480297
 H         -3.26144377       -4.11325700        0.10447623
 H         -6.78037536       -1.71054725        0.56664808
 H         -5.70516880       -3.89411606        0.44880946
 H         -0.87899599       -2.29498386       -0.28869056
          57
  -94.8058877945000       4.653721062508392E-003 !md6
 RU         0.20744848        0.53651794       -0.25978837
 O          0.86235965       -2.63589469       -1.03470593
 O          3.12718764       -3.27530383       -0.04846140
 O         -0.38144835        1.64588259        1.36628194
 O          0.82131627       -0.85021267        1.12857687
 O          1.98323138        1.56666123       -0.21695415
 O         -0.49772356        1.93820106       -1.58782011
 C          1.44242861       -1.50814615       -1.48013204
 C          3.61025208       -2.25922913       -0.58249376
 C         -0.84136679        2.80397951        1.26426472
 C          1.93212407       -0.77524034        1.69965883
 C          2.90345122        1.25627331        0.56544105
 C         -0.93373029        3.04687949       -1.21538081
 C          0.62197222       -0.56449951       -2.15429019
 C          2.81942737       -1.32337845       -1.30358060
 C          5.09027287       -1.98192214       -0.49247531
 C         -1.18447431        3.48933636        2.57580755
 C         -1.10081698        3.52213860        0.09530243
 C          2.21934659       -1.85097387        2.72461067
 C          2.95044854        0.16292984        1.45396036
 C          4.12506035        2.15766821        0.55002368
 C         -1.34617113        3.99548665       -2.32646013
 H         -0.30769453       -0.94714517       -2.57337854
 H          1.13757422        0.15672933       -2.78474342
 H          1.57878694       -3.13647742       -0.53059762
 H          3.28399442       -0.44786676       -1.72751869
 H          5.26757913       -0.96273266       -0.15968937
 H          5.55705726       -2.68296949        0.19453675
 H          5.53521455       -2.10121948       -1.47917988
 H         -0.90161638        2.84885008        3.40736377
 H         -0.65541567        4.43652331        2.64695590
 H         -2.25372358        3.68265901        2.61713589
 H         -1.51467758        4.51225464        0.21059355
 H          1.28445014       -2.22123381        3.13780087
 H          2.72120101       -2.67636929        2.21872160
 H          2.85971900       -1.48163080        3.51901909
 H          3.85206326        0.05990446        2.03994135
 H          3.99725389        2.92762319       -0.20669429
 H          4.24788740        2.62723007        1.52351790
 H          5.02041195        1.57949254        0.33336752
 H         -2.40667805        4.21962560       -2.24166472
 H         -0.78757054        4.92477439       -2.24718630
 H         -1.14908021        3.53272751       -3.28962803
 N         -2.65132006        0.25372229       -0.05849297
 N         -1.70259904       -1.68280676       -0.16451138
 N         -1.55739156       -0.35918660       -0.20877036
 C         -3.62910043       -0.68326810        0.09984571
 C         -3.01627811       -1.96125223        0.03126172
 C         -5.00469442       -0.56551065        0.29767720
 C         -3.75251551       -3.13362574        0.15505401
 C         -5.72158936       -1.73249956        0.41954271
 C         -5.10800749       -2.99170570        0.34936302
 H         -5.47028985        0.40468702        0.35119215
 H         -3.27959851       -4.10120455        0.10179172
 H         -6.78902743       -1.68665374        0.57421391
 H         -5.72179474       -3.87386706        0.45189505
 H         -0.89170719       -2.29122062       -0.29390634
          57
  -94.8058877919000       4.653708258764016E-003 !md8
 RU         0.20808094        0.53546444       -0.25949068
 O          0.85655318       -2.63811542       -1.03215191
 O          3.12076219       -3.27600848       -0.04561017
 O         -0.37591076        1.64815455        1.36608443
 O          0.82153351       -0.85048623        1.12983861
 O          1.98526192        1.56335633       -0.21948327
 O         -0.49679298        1.93679850       -1.58806379
 C          1.43669007       -1.51149511       -1.48016818
 C          3.60459891       -2.26140554       -0.58222426
 C         -0.83327398        2.80720166        1.26322044
 C          1.93339448       -0.77698324        1.69908093
 C          2.90584308        1.25249939        0.56233860
 C         -0.92936436        3.04713639       -1.21648243
 C          0.61647259       -0.56794787       -2.15444601
 C          2.81419503       -1.32731620       -1.30566750
 C          5.08536518       -1.98780902       -0.49546446
 C         -1.17304601        3.49506352        2.57434432
 C         -1.09279263        3.52460672        0.09380941
 C          2.21994380       -1.85184969        2.72509604
 C          2.95302449        0.15910328        1.45083327
 C          4.12736347        2.15399766        0.54718948
 C         -1.34130968        3.99510934       -2.32827309
 H         -0.31468436       -0.94945591       -2.57122143
 H          1.13191504        0.15192948       -2.78654546
 H          1.57365802       -3.13782567       -0.52747692
 H          3.27854348       -0.45306714       -1.73238462
 H          5.54034740       -2.64191197        0.24381538
 H          5.53735430       -2.18598541       -1.46648671
 H          5.27034588       -0.94851329       -0.23866414
 H         -0.63719944        4.43844177        2.64572931
 H         -2.24088407        3.69615907        2.61467963
 H         -0.89535120        2.85282328        3.40628420
 H         -1.50385206        4.51595221        0.20854880
 H          2.86469087       -1.48362725        3.51645870
 H          1.28505332       -2.21756603        3.14233613
 H          2.71649531       -2.68024690        2.21885404
 H          3.85566315        0.05487577        2.03492518
 H          5.02610154        1.57373522        0.35157836
 H          4.00809064        2.91271041       -0.22221406
 H          4.23685404        2.63869800        1.51496247
 H         -1.14453597        3.53143190       -3.29107532
 H         -2.40177619        4.21956213       -2.24357947
 H         -0.78246601        4.92431348       -2.24981471
 N         -2.65125018        0.25698577       -0.05333409
 N         -1.70526468       -1.68069056       -0.16308543
 N         -1.55824251       -0.35719557       -0.20507806
 C         -3.63030159       -0.67894212        0.10354537
 C         -3.01928071       -1.95763877        0.03230621
 C         -5.00575465       -0.55974841        0.30153045
 C         -3.75717041       -3.12929391        0.15306085
 C         -5.72432186       -1.72602735        0.42032134
 C         -5.11252925       -2.98594761        0.34715701
 H         -5.47003077        0.41095591        0.35727035
 H         -3.28555458       -4.09738080        0.09749767
 H         -6.79173949       -1.67906465        0.57479423
 H         -5.72763509       -3.86748631        0.44711786
 H         -0.89513661       -2.29004787       -0.29348780
          57
  -94.8058877915000       4.653706288917249E-003 !md1
 RU         0.20802601        0.53412929       -0.25984043
 O          0.85757690       -2.63927878       -1.02825852
 O          3.12480005       -3.27336145       -0.04419884
 O         -0.37171833        1.64828344        1.36625146
 O          0.82382262       -0.84963383        1.13064462
 O          1.98496967        1.56259450       -0.22422743
 O         -0.50174614        1.93330085       -1.58806534
 C          1.43610481       -1.51298552       -1.47920559
 C          3.60636702       -2.25919019       -0.58337067
 C         -0.82852965        2.80760288        1.26348479
 C          1.93584164       -0.77388800        1.69921281
 C          2.90659004        1.25345260        0.55706015
 C         -0.93672057        3.04259335       -1.21622347
 C          0.61387723       -0.57140853       -2.15392617
 C          2.81365122       -1.32716896       -1.30716333
 C          5.08675367       -1.98237594       -0.49908364
 C         -1.16063056        3.49820480        2.57512652
 C         -1.09472318        3.52225421        0.09395703
 C          2.22417517       -1.84649338        2.72710866
 C          2.95462808        0.16244246        1.44838032
 C          4.12816551        2.15480251        0.53792669
 C         -1.35729383        3.98722694       -2.32762301
 H         -0.31745165       -0.95469787       -2.56866451
 H          1.12757878        0.14797044       -2.78800460
 H          1.57547203       -3.13733151       -0.52351579
 H          3.27658241       -0.45318106       -1.73599450
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 H          5.54836724       -2.65193851        0.22199592
 H          5.53440560       -2.15338153       -1.47712737
 H         -0.86255139        2.86496524        3.40692459
 H         -0.63900534        4.45027235        2.63418692
 H         -2.23098624        3.68254743        2.62851458
 H         -1.50657443        4.51326695        0.20872306
 H          1.28972997       -2.21538167        3.14254178
 H          2.72532664       -2.67345315        2.22308176
 H          2.86551688       -1.47473189        3.51960115
 H          3.85749889        0.06012754        2.03249147
 H          5.02731320        1.57350817        0.34750643
 H          4.00997524        2.90857405       -0.23646003
 H          4.23602596        2.64587094        1.50266898
 H         -0.79019400        4.91245551       -2.26175816
 H         -1.17643100        3.51703997       -3.29037865
 H         -2.41468245        4.22046416       -2.23002688
 N         -2.65068467        0.25668531       -0.05268255
 N         -1.70589272       -1.68182547       -0.15770962
 N         -1.55790487       -0.35850674       -0.20172646
 C         -3.63065398       -0.67826988        0.10417887
 C         -3.02045065       -1.95753451        0.03616702
 C         -5.00633864       -0.55760423        0.29954752
 C         -3.75946988       -3.12835608        0.15800342
 C         -5.72601658       -1.72308917        0.41939429
 C         -5.11503529       -2.98358336        0.34971667
 H         -5.46990283        0.41358734        0.35265040
 H         -3.28859417       -4.09694673        0.10504093
 H         -6.79365345       -1.67499136        0.57198228
 H         -5.73095201       -3.86446689        0.45044390
 H         -0.89617276       -2.29193261       -0.28648333
          57
  -94.8058877765000       4.653632421595049E-003 !mtd5
 RU         0.20792174        0.53400889       -0.26034672
 O          0.85129327       -2.64018091       -1.03278422
 O          3.11559543       -3.27980195       -0.04624018
 O         -0.37184755        1.64729855        1.36632756
 O          0.81845522       -0.85352067        1.12870962
 O          1.98711854        1.55840607       -0.22029358
 O         -0.49402775        1.93791887       -1.58770619
 C          1.43252577       -1.51432934       -1.48132839
 C          3.59995458       -2.26567031       -0.58310033
 C         -0.82131928        2.80955048        1.26447989
 C          1.92983848       -0.78128381        1.69907207
 C          2.90647873        1.24634009        0.56250070
 C         -0.92000575        3.05042072       -1.21510615
 C          0.61297201       -0.57006971       -2.15550307
 C          2.81021390       -1.33141271       -1.30716986
 C          5.08065316       -1.99168322       -0.49550335
 C         -1.15332267        3.49968442        2.57639422
 C         -1.07828541        3.52867179        0.09559138
 C          2.21423683       -1.85674973        2.72505419
 C          2.95084576        0.15354343        1.45181900
 C          4.12962492        2.14563916        0.54766312
 C         -1.32873966        4.00094771       -2.32590677
 H         -0.31885544       -0.95075417       -2.57152344
 H          1.12881640        0.14896838       -2.78822270
 H          1.56777375       -3.14046011       -0.52809637
 H          3.27534754       -0.45766998       -1.73411741
 H          5.53081341       -2.16887504       -1.47132085
 H          5.26375744       -0.95725026       -0.21821776
 H          5.53855829       -2.65883191        0.23016592
 H         -2.21999931        3.70611815        2.62020805
 H         -0.87612828        2.85639745        3.40769655
 H         -0.61256042        4.44041036        2.64562822
 H         -1.48287880        4.52258405        0.21114172
 H          1.27859194       -2.22111517        3.14179981
 H          2.70975367       -2.68578795        2.21882240
 H          2.85921828       -1.48971433        3.51677613
 H          3.85255963        0.04840145        2.03719777
 H          4.24017418        2.62994801        1.51548376
 H          5.02725471        1.56377488        0.35178160
 H          4.01179842        2.90465958       -0.22163443
 H         -1.14511769        3.53276738       -3.28911031
 H         -2.38534306        4.23987578       -2.23370732
 H         -0.75686193        4.92274842       -2.25383325
 N         -2.65221240        0.26114937       -0.05610285
 N         -1.70926907       -1.67827355       -0.16068667
 N         -1.56007745       -0.35510090       -0.20545113
 C         -3.63295271       -0.67285305        0.10180950
 C         -3.02392045       -1.95269528        0.03410511
 C         -5.00840078       -0.55098975        0.29818455
 C         -3.76372768       -3.12285851        0.15751540
 C         -5.72889152       -1.71582425        0.41951992
 C         -5.11899493       -2.97687652        0.35033689
 H         -5.47119389        0.42058351        0.35099730
 H         -3.29360329       -4.09183811        0.10496079
 H         -6.79636099       -1.66677195        0.57298465
 H         -5.73550819       -3.85719116        0.45239875
 H         -0.90027238       -2.28927698       -0.28997148
          57
  -94.8058877755000       4.653627497129930E-003 !mtd4
 RU         0.20795777        0.53516536       -0.25820573
 O          0.85757514       -2.63974710       -1.02484690
 O          3.12608816       -3.27365108       -0.04423392
 O         -0.37207493        1.65042318        1.36702035
 O          0.82727123       -0.84700522        1.13230011
 O          1.98437421        1.56463070       -0.22698020
 O         -0.50474545        1.93184746       -1.58745966
 C          1.43542333       -1.51371814       -1.47733707
 C          3.60699488       -2.25999624       -0.58496257
 C         -0.83259093        2.80817665        1.26330893
 C          1.94041105       -0.77012753        1.69862515
 C          2.90758498        1.25694168        0.55293280
 C         -0.94195553        3.04057408       -1.21660129
 C          0.61207649       -0.57258784       -2.15138132
 C          2.81323714       -1.32805830       -1.30773735
 C          5.08748244       -1.98308508       -0.50295760
 C         -1.16541768        3.49948133        2.57439150
 C         -1.10125765        3.52092420        0.09318755
 C          2.23122198       -1.84180866        2.72681180
 C          2.95797010        0.16684131        1.44526711
 C          4.12913780        2.15822963        0.52972712
 C         -1.36458315        3.98337931       -2.32877950
 H         -0.31965125       -0.95646745       -2.56470173
 H          1.12480257        0.14627230       -2.78682859
 H          1.57650993       -3.13797985       -0.52170845
 H          3.27566381       -0.45438708       -1.73774679
 H          5.55202618       -2.66016302        0.20915860
 H          5.53215606       -2.14187609       -1.48436519
 H          5.26852953       -0.95273692       -0.20931262
 H         -0.87539948        2.86307576        3.40661171
 H         -0.63633757        4.44727526        2.63677879
 H         -2.23439228        3.69246016        2.62357566
 H         -1.51594083        4.51084515        0.20716262
 H          2.72571088       -2.67175086        2.22101248
 H          2.87931853       -1.47130737        3.51437995
 H          1.29812092       -2.20634401        3.14909103
 H          3.86204092        0.06576846        2.02775151
 H          5.02597693        1.57782582        0.32585739
 H          4.00422053        2.91779610       -0.23789519
 H          4.24677086        2.64154005        1.49717616
 H         -0.80780513        4.91443040       -2.25764092
 H         -1.17332776        3.51687591       -3.29131926
 H         -2.42501771        4.20516603       -2.23723177
 N         -2.65121497        0.25507632       -0.05268936
 N         -1.70347775       -1.68229973       -0.15125867
 N         -1.55721271       -0.35890842       -0.19779451
 C         -3.63032127       -0.68094957        0.10333715
 C         -3.01811639       -1.95947041        0.03973849
 C         -5.00680402       -0.56198180        0.29411934
 C         -3.75569955       -3.13117542        0.16183304
 C         -5.72513419       -1.72831397        0.41389308
 C         -5.11207164       -2.98805153        0.34894252
 H         -5.47199618        0.40859513        0.34397030
 H         -3.28317831       -4.09912527        0.11207220
 H         -6.79330717       -1.68151355        0.56313554
 H         -5.72700088       -3.86964535        0.44950585
 H         -0.89286730       -2.29163996       -0.27819700
          57
  -94.8058877736000       4.653618140737536E-003 !mtd6
 RU         0.20897481        0.53625340       -0.26048491
 O          0.86530224       -2.63363916       -1.03684675
 O          3.13034364       -3.26468291       -0.04713412
 O         -0.38136993        1.64251724        1.36716169
 O          0.82111111       -0.85190892        1.12723761
 O          1.98488589        1.56609292       -0.21397862
 O         -0.49523000        1.94012249       -1.58673546
 C          1.44251652       -1.50490354       -1.48312121
 C          3.61164245       -2.24788261       -0.58197725
 C         -0.84866476        2.79785469        1.26656511
 C          1.93175914       -0.77870798        1.69882964
 C          2.90491218        1.25351418        0.56780474
 C         -0.93694181        3.04600344       -1.21263375
 C          0.62054503       -0.56312850       -2.15754733
 C          2.81933497       -1.31650068       -1.30676791
 C          5.09130163       -1.96941804       -0.49218374
 C         -1.19871366        3.47814731        2.57892003
 C         -1.11007367        3.51701165        0.09873613
 C          2.21713800       -1.85519193        2.72346547
 C          2.95151097        0.15810045        1.45382600
 C          4.12579029        2.15590739        0.55657935
 C         -1.35007991        3.99566968       -2.32253951
 H         -0.30947254       -0.94650116       -2.57512965
 H          1.13446985        0.15896585       -2.78829259
 H          1.58334649       -3.13143588       -0.53163288
 H          3.28123851       -0.44050598       -1.73255887
 H          5.54361309       -2.60809668        0.26207055
 H          5.54863924       -2.18717058       -1.45655108
 H          5.27368731       -0.92489955       -0.25595196
 H         -0.67646428        4.42886758        2.65304318
 H         -2.26938232        3.66386134        2.61862099
 H         -0.91297760        2.83790087        3.40967938
 H         -1.52983253        4.50447245        0.21542868
 H          1.28158398       -2.22459990        3.13592665
 H          2.71835244       -2.68084958        2.21732969
 H          2.85744177       -1.48688348        3.51839406
 H          3.85339311        0.05279983        2.03885975
 H          4.01457982        2.90630182       -0.22211441
 H          4.22252429        2.65165339        1.52016496
 H          5.02775221        1.57506774        0.37882230
 H         -1.14446929        3.53780360       -3.28627124
 H         -2.41271351        4.21147773       -2.24270735
 H         -0.79895057        4.92882228       -2.23691061
 N         -2.65025987        0.25368389       -0.06034530
 N         -1.70085232       -1.68252405       -0.16596915
 N         -1.55610726       -0.35883057       -0.21049946
 C         -3.62768933       -0.68362854        0.09831932
 C         -3.01440090       -1.96138607        0.03000856
 C         -5.00332409       -0.56631799        0.29609736
 C         -3.75018609       -3.13401815        0.15407626
 C         -5.71978705       -1.73355221        0.41815626
 C         -5.10573411       -2.99255245        0.34828792
 H         -5.46927938        0.40372154        0.34930998
 H         -3.27686181       -4.10141041        0.10102065
 H         -6.78727252       -1.68808630        0.57260515
 H         -5.71921438       -3.87490706        0.45097271
 H         -0.88986188       -2.29088306       -0.29495138
          57
  -94.8058877619000       4.653560525159583E-003 !mtd9
 RU         0.20777964        0.53511455       -0.25771670
 O          0.85994605       -2.63955451       -1.02302077
 O          3.12932109       -3.27227295       -0.04378397
 O         -0.37277110        1.65071855        1.36712525
 O          0.82931464       -0.84513647        1.13371060
 O          1.98304676        1.56665165       -0.22803221
 O         -0.50659588        1.93058629       -1.58738207
 C          1.43698574       -1.51341812       -1.47619395
 C          3.60932107       -2.25828775       -0.58462024
 C         -0.83644659        2.80719299        1.26302639
 C          1.94288963       -0.76699105        1.69891812
 C          2.90767193        1.25968987        0.55052863
 C         -0.94630360        3.03848608       -1.21693154
 C          0.61284797       -0.57299668       -2.15034007
 C          2.81470543       -1.32682999       -1.30708868
 C          5.08966867       -1.98039708       -0.50307737
 C         -1.17173019        3.49787389        2.57382595
 C         -1.10686238        3.51889848        0.09266606
 C          2.23568331       -1.83758380        2.72765869
 C          2.95973062        0.17024254        1.44356056
 C          4.12873382        2.16160747        0.52512241
 C         -1.37088967        3.97993243       -2.32951841
 H         -0.31886329       -0.95747913       -2.56319979
 H          1.12490063        0.14617818       -2.78600450
 H          1.57918945       -3.13694693       -0.51946725
 H          3.27649505       -0.45301746       -1.73749728
 H          5.26991817       -0.95099769       -0.20557726
 H          5.55546439       -2.65964336        0.20615854
 H          5.53365015       -2.13488201       -1.48546394
 H         -0.64460019        4.44673977        2.63650288
 H         -2.24114335        3.68870693        2.62225095
 H         -0.88099597        2.86213856        3.40630550
 H         -1.52388475        4.50787938        0.20624522
 H          2.73470356       -2.66554994        2.22317115
 H          2.88039988       -1.46425709        3.51667170
 H          1.30305467       -2.20571171        3.14781875
 H          3.86450560        0.07003392        2.02510811
 H          4.00225346        2.92075131       -0.24267213
 H          4.24768967        2.64543504        1.49216013
 H          5.02552286        1.58153172        0.32008079
 H         -1.17650194        3.51431904       -3.29186163
 H         -2.43233937        4.19748570       -2.23944070
 H         -0.81790029        4.91314347       -2.25739894
 N         -2.65067709        0.25328548       -0.05171242
 N         -1.70246962       -1.68384606       -0.15066000
 N         -1.55648824       -0.36042248       -0.19673165
 C         -3.62961163       -0.68295751        0.10387881
 C         -3.01717571       -1.96135134        0.03959943
 C         -5.00613553       -0.56425816        0.29452878
 C         -3.75465891       -3.13319079        0.16074642
 C         -5.72437507       -1.73074072        0.41323890
 C         -5.11112806       -2.99033587        0.34753534
 H         -5.47147857        0.40625513        0.34441031
 H         -3.28206089       -4.10109202        0.11064003
 H         -6.79264073       -1.68415088        0.56187833
 H         -5.72597161       -3.87209924        0.44712619
 H         -0.89170585       -2.29300333       -0.27731320
          57
  -94.8058877597000       4.653549691566558E-003 !gc
 RU         0.20861211        0.53409559       -0.26205696
 O          0.85607453       -2.63773442       -1.03822784
 O          3.11921540       -3.27572414       -0.04732875
 O         -0.37651656        1.64326192        1.36554897
 O          0.81621474       -0.85610375        1.12561651
 O          1.98696398        1.55970627       -0.21468667
 O         -0.49054334        1.94038242       -1.58839846
 C          1.43692620       -1.51046296       -1.48363641
 C          3.60345393       -2.26028436       -0.58184458
 C         -0.82921224        2.80435550        1.26488475
 C          1.92576104       -0.78403528        1.69959738
 C          2.90380809        1.24723852        0.57089271
 C         -0.91924053        3.05138884       -1.21446245
 C          0.61785718       -0.56626875       -2.15842886
 C          2.81403274       -1.32606333       -1.30629297
 C          5.08365219       -1.98472058       -0.49081662
 C         -1.16864730        3.48995288        2.57726798
 C         -1.08336157        3.52590125        0.09687492
 C          2.20791529       -1.86132770        2.72428322
 C          2.94652975        0.15244311        1.45781512
 C          4.12533589        2.14879969        0.56312764
 C         -1.32507199        4.00425190       -2.32432161
 H         -0.31275013       -0.94731280       -2.57683636
 H          1.13426585        0.15423753       -2.78900093
 H          1.57198722       -3.13784711       -0.53262971
 H          3.27886977       -0.45106381       -1.73100087
 H          5.53748346       -2.17284045       -1.46293311
 H          5.26586548       -0.94734623       -0.22429958
 H          5.53893876       -2.64424430        0.24342989
 H         -0.63171470        4.43251505        2.65107901
 H         -2.23626540        3.69222906        2.61738906
 H         -0.89237314        2.84550860        3.40798340
 H         -1.49058367        4.51861502        0.21346073
 H          1.27122682       -2.22886186        3.13587356
 H          2.70767792       -2.68794246        2.21828875
 H          2.84840977       -1.49472056        3.51984602
 H          3.84634570        0.04707918        2.04604730
 H          5.02613067        1.56817051        0.37868911
 H          4.01299462        2.90434355       -0.21041060
 H          4.22533611        2.63777948        1.52979956
 H         -1.13382461        3.54020313       -3.28804837
 H         -2.38325711        4.23826746       -2.23758705
 H         -0.75761950        4.92822342       -2.24554713
 N         -2.65094498        0.25994585       -0.05877761
 N         -1.70807703       -1.67922851       -0.16852535
 N         -1.55908806       -0.35597098       -0.21165438
 C         -3.63114590       -0.67434110        0.10053089
 C         -3.02218467       -1.95404327        0.02962912
 C         -5.00597446       -0.55272206        0.30131009
 C         -3.76162500       -3.12435949        0.15382127
 C         -5.72602684       -1.71771403        0.42377345
 C         -5.11627853       -2.97864337        0.35115778
 H         -5.46857582        0.41879726        0.35675546
 H         -3.29168511       -4.09329119        0.09876238
 H         -6.79297006       -1.66887509        0.58091550
 H         -5.73241119       -3.85909889        0.45430839
 H         -0.89912401       -2.28996721       -0.29902977
          57
  -94.8058877540000       4.653521622775154E-003 !mtd6
 RU         0.20782976        0.53840223       -0.25844441
 O          0.87310966       -2.63241058       -1.03135725
 O          3.14057637       -3.26491917       -0.04710817
 O         -0.38621838        1.64655852        1.36659276
 O          0.82770912       -0.84461641        1.13096940
 O          1.98028679        1.57436336       -0.21794713
 O         -0.50518825        1.93494400       -1.58771509
 C          1.44954996       -1.50328126       -1.47797202
 C          3.62041574       -2.24814777       -0.58268723
 C         -0.86116539        2.79847931        1.26345327
 C          1.93907547       -0.76606835        1.70042897
 C          2.90336048        1.26634340        0.56198651
 C         -0.95589913        3.03812937       -1.21633188
 C          0.62591095       -0.56246164       -2.15222489
 C          2.82615973       -1.31452382       -1.30291064
 C          5.10000618       -1.96759169       -0.49601368
 C         -1.21255109        3.48089783        2.57433773
 C         -1.13037959        3.51194048        0.09383391
 C          2.23041487       -1.83946779        2.72668760
 C          2.95479590        0.17410367        1.45165495
 C          4.12361233        2.16949021        0.54182727
 C         -1.37954255        3.98045918       -2.32852197
 H         -0.30272026       -0.94809739       -2.57089103
 H          1.13904983        0.16016295       -2.78308602
 H          1.59152878       -3.13058427       -0.52755069
 H          3.28787014       -0.43804025       -1.72793215
 H          5.27576564       -0.94839043       -0.16241700
 H          5.57012299       -2.66836089        0.18899657
 H          5.54274380       -2.08457855       -1.48399146
 H         -0.69722330        4.43575468        2.64350878
 H         -2.28446551        3.65874972        2.61641557
 H         -0.91971457        2.84584017        3.40659222
 H         -1.55762095        4.49645564        0.20818885
 H          2.87085722       -1.46720719        3.51966603
 H          1.29700062       -2.21143462        3.14171566
 H          2.73371891       -2.66438706        2.22147972
 H          3.85787585        0.07373175        2.03583906
 H          4.24750118        2.64185733        1.51383237
 H          5.01943779        1.59205725        0.32512290
 H          3.99326298        2.93725363       -0.21668225
 H         -2.44426985        4.18557485       -2.24820500
 H         -0.83794809        4.91945269       -2.24619100
 H         -1.17032403        3.52187752       -3.29113516
 N         -2.64949660        0.24619853       -0.05566353
 N         -1.69522737       -1.68751248       -0.16335026
 N         -1.55373102       -0.36346780       -0.20599523
 C         -3.62470906       -0.69371901        0.10094138
 C         -3.00826365       -1.96988201        0.03118081
 C         -5.00075363       -0.57998251        0.29792535
 C         -3.74139887       -3.14444177        0.15261439
 C         -5.71454350       -1.74909771        0.41753742
 C         -5.09744791       -3.00650352        0.34593704
 H         -5.46900867        0.38887481        0.35258011
 H         -3.26581559       -4.11064856        0.09831806
 H         -6.78220261       -1.70638571        0.57155338
 H         -5.70890414       -3.89050079        0.44657652
 H         -0.88253088       -2.29352260       -0.29283148
          57
  -94.8058877217000       4.653362569581737E-003 !mtd2
 RU         0.20800931        0.53651542       -0.25900245
 O          0.86198954       -2.63696862       -1.03059033
 O          3.12782584       -3.27424995       -0.04669047
 O         -0.37858877        1.64801860        1.36645279
 O          0.82552209       -0.84711142        1.13087146
 O          1.98327134        1.56777366       -0.22170729
 O         -0.50147217        1.93525085       -1.58781428
 C          1.44101042       -1.50978109       -1.47869442
 C          3.61012948       -2.25906458       -0.58313067
 C         -0.84285102        2.80430336        1.26349704
 C          1.93717873       -0.76992210        1.70004728
 C          2.90523641        1.25960316        0.55951357
 C         -0.94108612        3.04283895       -1.21631947
 C          0.61934551       -0.56711913       -2.15278691
 C          2.81826427       -1.32449488       -1.30468901
 C          5.09019560       -1.98140914       -0.49554497
 C         -1.18570915        3.49056641        2.57463074
 C         -1.10760351        3.51950332        0.09391153
 C          2.22692852       -1.84314608        2.72694695
 C          2.95436058        0.16848563        1.45064028
 C          4.12669832        2.16112621        0.53919670
 C         -1.35936987        3.98792990       -2.32819821
 H         -0.31110596       -0.95021635       -2.56973933
 H          1.13381302        0.15336185       -2.78502579
 H          1.57959574       -3.13643723       -0.52668070
 H          3.28206640       -0.44958684       -1.73072965
 H          5.53315945       -2.09676078       -1.48356301
 H          5.26760078       -0.96333649       -0.15943986
 H          5.55883088       -2.68446678        0.18808911
 H         -2.25631699        3.67549615        2.61978360
 H         -0.89461815        2.85447822        3.40672285
 H         -0.66391941        4.44208417        2.64115083
 H         -1.52525797        4.50810814        0.20840792
 H          2.72531194       -2.67087873        2.22143926
 H          2.87114352       -1.47260160        3.51764997
 H          1.29321242       -2.21079683        3.14509505
 H          3.85705286        0.06748798        2.03532041
 H          4.24990072        2.63493136        1.51061349
 H          5.02207496        1.58219410        0.32456876
 H          3.99814696        2.92780779       -0.22074381
 H         -1.15790203        3.52615776       -3.29094543
 H         -2.42172832        4.20373563       -2.24452046
 H         -0.80811974        4.92156137       -2.24880677
 N         -2.65057034        0.25261887       -0.05477566
 N         -1.70122167       -1.68366601       -0.15959979
 N         -1.55627216       -0.36005120       -0.20361456
 C         -3.62835658       -0.68465520        0.10191349
 C         -3.01513140       -1.96247741        0.03406393
 C         -5.00430280       -0.56729735        0.29728365
 C         -3.75132813       -3.13504205        0.15615670
 C         -5.72119980       -1.73446167        0.41740353
 C         -5.10720530       -2.99351191        0.34794038
 H         -5.47021811        0.40276373        0.35025144
 H         -3.27808415       -4.10249915        0.10350268
 H         -6.78894011       -1.68892665        0.57005881
 H         -5.72102141       -3.87583318        0.44893150
 H         -0.89013529       -2.29196776       -0.28843262
          57
  -94.8058877192000       4.653350259177589E-003 !md7
 RU         0.20857745        0.53925016       -0.25871717
 O          0.88004827       -2.62883026       -1.03456274
 O          3.14785092       -3.25665843       -0.04818788
 O         -0.39098382        1.64298277        1.36735836
 O          0.82941504       -0.84440184        1.12968520
 O          1.97900916        1.57845871       -0.21423655
 O         -0.50533222        1.93650036       -1.58675887
 C          1.45441212       -1.49818189       -1.47988026
 C          3.62598068       -2.23810349       -0.58209796
 C         -0.87529929        2.79114554        1.26533820
 C          1.94063585       -0.76569786        1.69944952
 C          2.90238219        1.27018681        0.56523013
 C         -0.96415832        3.03591014       -1.21411761
 C          0.62955566       -0.55855757       -2.15407689
 C          2.83052250       -1.30638915       -1.30332859
 C          5.10486175       -1.95477990       -0.49328205
 C         -1.23734436        3.46695163        2.57673013
 C         -1.14665352        3.50511793        0.09659735
 C          2.23286765       -1.84067141        2.72375905
 C          2.95545829        0.17586312        1.45229083
 C          4.12040917        2.17640724        0.54884815
 C         -1.38913800        3.97874803       -2.32539920
 H         -0.29832554       -0.94541117       -2.57327721
 H          1.14156848        0.16579866       -2.78383492
 H          1.59917723       -3.12579944       -0.53055883
 H          3.29046835       -0.42859915       -1.72754730
 H          5.28019756       -0.92481759       -0.19486874
 H          5.56974961       -2.63264488        0.21786632
 H          5.55397580       -2.10767511       -1.47360311
 H         -0.74053636        4.43151924        2.64555796
 H         -2.31253217        3.62396537        2.61992628
 H         -0.93192339        2.83729039        3.40857013
 H         -1.58182913        4.48603532        0.21188528
 H          2.87555128       -1.47026850        3.51578308
 H          1.29992060       -2.21207144        3.14032609
 H          2.73399932       -2.66557389        2.21630032
 H          3.85876192        0.07530482        2.03604558
 H          4.23309466        2.65704996        1.51823151
 H          5.02017661        1.60020834        0.34594342
 H          3.99484202        2.93802954       -0.21663442
 H         -1.17058745        3.52541680       -3.28842483
 H         -2.45605728        4.17438381       -2.25048262
 H         -0.85614559        4.92204602       -2.23658329
 N         -2.64829712        0.24261948       -0.06013671
 N         -1.69081937       -1.68969127       -0.16471947
 N         -1.55147396       -0.36547377       -0.20928955
 C         -3.62199505       -0.69866471        0.09766027
 C         -3.00343301       -1.97391957        0.03002358
 C         -4.99823432       -0.58680011        0.29423393
 C         -3.73465462       -3.14943872        0.15356169
 C         -5.71013319       -1.75687278        0.41581012
 C         -5.09094302       -3.01337643        0.34658996
 H         -5.46806636        0.38139492        0.34706563
 H         -3.25749652       -4.11497037        0.10103593
 H         -6.77789102       -1.71563198        0.56954094
 H         -5.70093826       -3.89818905        0.44884704
 H         -0.87713787       -2.29448695       -0.29336014
          57
  -94.8058877108000       4.653308896452596E-003 !md4
 RU         0.20782480        0.53541800       -0.26044172
 O          0.85773837       -2.63825540       -1.03406748
 O          3.12199306       -3.27816446       -0.04753491
 O         -0.37655702        1.64704925        1.36573515
 O          0.82036070       -0.85155738        1.12827732
 O          1.98517217        1.56295666       -0.21919245
 O         -0.49637565        1.93766397       -1.58838091
 C          1.43846668       -1.51137828       -1.48060055
 C          3.60579250       -2.26288525       -0.58250299
 C         -0.83259270        2.80666794        1.26364009
 C          1.93075388       -0.77663493        1.70022270
 C          2.90435234        1.25298910        0.56465407
 C         -0.92887863        3.04775131       -1.21607198
 C          0.61843474       -0.56718355       -2.15468007
 C          2.81568456       -1.32753456       -1.30494290
 C          5.08599348       -1.98659356       -0.49271313
 C         -1.17100786        3.49427646        2.57521762
 C         -1.09204709        3.52462577        0.09453454
 C          2.21644175       -1.85152295        2.72648622
 C          2.94961202        0.16099169        1.45486535
 C          4.12688209        2.15313843        0.54881372
 C         -1.34019145        3.99675519       -2.32721540
 H         -0.31206912       -0.94901863       -2.57267663
 H          1.13433831        0.15289961       -2.78621309
 H          1.57401819       -3.13862960       -0.52924424
 H          3.28069943       -0.45272401       -1.72983240
 H          5.53226106       -2.11843015       -1.47727230
 H          5.26456013       -0.96387801       -0.17176674
 H          5.55061380       -2.68057762        0.20287957
 H         -2.23944892        3.69164112        2.61828807
 H         -0.88903318        2.85342634        3.40679484
 H         -0.63826362        4.43953231        2.64460673
 H         -1.50262645        4.51611429        0.20974909
 H          2.85584210       -1.48165845        3.52143248
 H          1.28094248       -2.22130316        3.13875391
 H          2.71875546       -2.67740021        2.22186349
 H          3.85050907        0.05828400        2.04199627
 H          5.02240009        1.57336820        0.33718937
 H          4.00184523        2.92019782       -0.21130791
 H          4.24727171        2.62655813        1.52075547
 H         -2.39761765        4.23225674       -2.23563472
 H         -0.77131666        4.92041240       -2.25490025
 H         -1.15437434        3.52908126       -3.29025191
 N         -2.65126575        0.25683383       -0.05581725
 N         -1.70538209       -1.68094414       -0.16418052
 N         -1.55832078       -0.35749342       -0.20726505
 C         -3.63032954       -0.67891141        0.10207310
 C         -3.01936689       -1.95769289        0.03193522
 C         -5.00566704       -0.55940252        0.30059536
 C         -3.75721898       -3.12915817        0.15465361
 C         -5.72417976       -1.72551103        0.42142917
 C         -5.11244059       -2.98551755        0.34957272
 H         -5.46986218        0.41139196        0.35541133
 H         -3.28569760       -4.09734368        0.10007266
 H         -6.79148408       -1.67829914        0.57660855
 H         -5.72745692       -3.86691925        0.45127025
 H         -0.89550250       -2.29060204       -0.29421276
          57
  -94.8058877041000       4.653275905090505E-003 !mtd5
 RU         0.20905724        0.53768045       -0.25918108
 O          0.87656196       -2.63047197       -1.03213208
 O          3.14523851       -3.25531326       -0.04585000
 O         -0.38641570        1.64199735        1.36794343
 O          0.82968567       -0.84563941        1.12962724
 O          1.98051556        1.57529542       -0.21700187
 O         -0.50511830        1.93577298       -1.58620479
 C          1.45033130       -1.50065886       -1.48028884
 C          3.62281037       -2.23771063       -0.58223554
 C         -0.86845891        2.79121822        1.26669823
 C          1.94126054       -0.76720832        1.69867083
 C          2.90430924        1.26659194        0.56181544
 C         -0.96110868        3.03603537       -1.21264820
 C          0.62480146       -0.56201368       -2.15489741
 C          2.82673280       -1.30840349       -1.30576467
 C          5.10188751       -1.95494713       -0.49565016
 C         -1.22587812        3.46816591        2.57879227
 C         -1.14023829        3.50567793        0.09840157
 C          2.23290494       -1.84057058        2.72483388
 C          2.95709590        0.17280707        1.44952302
 C          4.12279290        2.17213898        0.54428589
 C         -1.38689534        3.97951646       -2.32306012
 H         -0.30401750       -0.94902872       -2.57182083
 H          1.13598137        0.16129376       -2.78650181
 H          1.59625054       -3.12591459       -0.52731451
 H          3.28592595       -0.43153597       -1.73269123
 H          5.28034256       -0.91476750       -0.23784404
 H          5.56116548       -2.60685556        0.24290386
 H          5.55490826       -2.14919109       -1.46697353
 H         -2.29994857        3.63228103        2.62251698
 H         -0.92418989        2.83584983        3.40998361
 H         -0.72267378        4.42938740        2.64835129
 H         -1.57304739        4.48756005        0.21441689
 H          2.73612744       -2.66536896        2.21930444
 H          2.87355729       -1.46826070        3.51762282
 H          1.29965271       -2.21265515        3.14009702
 H          3.86085855        0.07160585        2.03240753
 H          4.00310998        2.92551418       -0.23025701
 H          4.22732479        2.66372763        1.50914531
 H          5.02431640        1.59401496        0.35553506
 H         -2.45346849        4.17632205       -2.24625838
 H         -0.85271200        4.92220160       -2.23499355
 H         -1.17055013        3.52609138       -3.28653491
 N         -2.64824896        0.24528626       -0.06038033
 N         -1.69332983       -1.68850922       -0.16068649
 N         -1.55207851       -0.36456883       -0.20704038
 C         -3.62349048       -0.69439988        0.09738157
 C         -3.00662870       -1.97062798        0.03261628
 C         -4.99992118       -0.58029917        0.29133453
 C         -3.73971614       -3.14492317        0.15676247
 C         -5.71368727       -1.74917518        0.41342542
 C         -5.09613532       -3.00665069        0.34729358
 H         -5.46846384        0.38864452        0.34181211
 H         -3.26383906       -4.11121056        0.10655829
 H         -6.78166173       -1.70619632        0.56515536
 H         -5.70755236       -3.89044190        0.44989909
 H         -0.88040573       -2.29459357       -0.28787667
          57
  -94.8058876830000       4.653172008284582E-003 !mtd1
 RU         0.20881917        0.53718154       -0.25870421
 O          0.87221782       -2.63263791       -1.03046247
 O          3.14088890       -3.25883666       -0.04536345
 O         -0.38309131        1.64461244        1.36759978
 O          0.82888255       -0.84601156        1.13048102
 O          1.98159023        1.57264498       -0.21872620
 O         -0.50457877        1.93477113       -1.58666918
 C          1.44665898       -1.50357128       -1.47964039
 C          3.61910359       -2.24200704       -0.58273101
 C         -0.86030041        2.79576121        1.26540396
 C          1.94114169       -0.76877844        1.69836708
 C          2.90527547        1.26377189        0.56016369
 C         -0.95639793        3.03710275       -1.21412102
 C          0.62152432       -0.56445646       -2.15403787
 C          2.82338968       -1.31249374       -1.30632455
 C          5.09854283       -1.96091413       -0.49734889
 C         -1.21313629        3.47603860        2.57701541
 C         -1.13126631        3.50954055        0.09648306
 C          2.23258548       -1.84236924        2.72433999
 C          2.95769271        0.17017712        1.44815161
 C          4.12400018        2.16897313        0.54258114
 C         -1.38105082        3.98014133       -2.32534085
 H         -0.30803824       -0.95069593       -2.57001641
 H          1.13295415        0.15792067       -2.78650968
 H          1.59194464       -3.12857010       -0.52609157
 H          3.28297773       -0.43627667       -1.73415129
 H          5.55555271       -2.60440646        0.24995126
 H          5.55229698       -2.16933452       -1.46543924
 H          5.27920998       -0.91787222       -0.25319877
 H         -2.28756115        3.63679820        2.62532885
 H         -0.90573658        2.84727698        3.40881289
 H         -0.71274862        4.43907769        2.64102875
 H         -1.56006068        4.49327496        0.21171232
 H          2.73267898       -2.66856606        2.21796732
 H          2.87594200       -1.47129577        3.51550869
 H          1.29941855       -2.21213293        3.14186170
 H          3.86179019        0.06836261        2.03038993
 H          5.02605803        1.59016573        0.35869481
 H          4.00651615        2.91968733       -0.23487814
 H          4.22563918        2.66408331        1.50597261
 H         -0.84043701        4.91961673       -2.24207184
 H         -1.17143076        3.52277030       -3.28843847
 H         -2.44598797        4.18403546       -2.24471762
 N         -2.64894525        0.24764436       -0.05711855
 N         -1.69577937       -1.68689514       -0.15966746
 N         -1.55336257       -0.36302073       -0.20469293
 C         -3.62501439       -0.69135186        0.09977928
 C         -3.00930082       -1.96804946        0.03341652
 C         -5.00133587       -0.57633098        0.29401463
 C         -3.74339885       -3.14188214        0.15596309
 C         -5.71612123       -1.74475337        0.41452642
 C         -5.09970220       -3.00269175        0.34660549
 H         -5.46906646        0.39293560        0.34580245
 H         -3.26834218       -4.10850098        0.10438553
 H         -6.78406311       -1.70104992        0.56629019
 H         -5.71191296       -3.88608820        0.44787751
 H         -0.88342443       -2.29366047       -0.28749603
          57
  -94.8058876777000       4.653145911379981E-003 !mtd7
 RU         0.20820454        0.53516278       -0.26196120
 O          0.85637943       -2.63701589       -1.04059605
 O          3.11833636       -3.27879807       -0.04999011
 O         -0.37830162        1.64406141        1.36531893
 O          0.81551488       -0.85530241        1.12556544
 O          1.98634415        1.56102434       -0.21345029
 O         -0.49072671        1.94149873       -1.58837696
 C          1.43830786       -1.50953116       -1.48406169
 C          3.60354012       -2.26244784       -0.58183752
 C         -0.83024248        2.80545206        1.26463104
 C          1.92512557       -0.78381916        1.69947099
 C          2.90314892        1.24819349        0.57204080
 C         -0.91978594        3.05244497       -1.21469066
 C          0.62021062       -0.56399870       -2.15825493
 C          2.81528885       -1.32615295       -1.30492390
 C          5.08360483       -1.98706757       -0.48790231
 C         -1.16934390        3.49140023        2.57691978
 C         -1.08405348        3.52706378        0.09657979
 C          2.20771157       -1.86245354        2.72263676
 C          2.94579204        0.15297113        1.45845150
 C          4.12471642        2.14972249        0.56472630
 C         -1.32614206        4.00489167       -2.32470940
 H         -0.31005301       -0.94423034       -2.57817556
 H          1.13755768        0.15716265       -2.78733275
 H          1.57153515       -3.13832718       -0.53512019
 H          3.28117737       -0.45066085       -1.72744835
 H          5.26402159       -0.95558733       -0.19799721
 H          5.54097156       -2.66163320        0.23122616
 H          5.53639672       -2.15178500       -1.46463864
 H         -2.23695129        3.69372444        2.61727939
 H         -0.89286940        2.84720243        3.40775555
 H         -0.63238294        4.43397713        2.65030202
 H         -1.49118973        4.51982584        0.21307931
 H          2.84698618       -1.49629477        3.51938420
 H          1.27108782       -2.23178713        3.13273878
 H          2.70898275       -2.68771561        2.21593653
 H          3.84553073        0.04731423        2.04677849
 H          4.22728698        2.63528207        1.53283273
 H          5.02491371        1.56955064        0.37586649
 H          4.01068947        2.90787792       -0.20599927
 H         -1.13377922        3.54115210       -3.28836618
 H         -2.38469210        4.23754886       -2.23858615
 H         -0.75992993        4.92957938       -2.24552992
 N         -2.65157277        0.25905227       -0.05968510
 N         -1.70692353       -1.67924967       -0.16933171
 N         -1.55919437       -0.35586644       -0.21287810
 C         -3.63084230       -0.67613609        0.10018349
 C         -3.02065258       -1.95526609        0.02942561
 C         -5.00571317       -0.55588417        0.30154258
 C         -3.75878720       -3.12631012        0.15453528
 C         -5.72449113       -1.72157551        0.42478298
 C         -5.11348605       -2.98191827        0.35250308
 H         -5.46934254        0.41515133        0.35688458
 H         -3.28783877       -4.09475470        0.09955161
 H         -6.79141223       -1.67377256        0.58241291
 H         -5.72867418       -3.86296176        0.45626526
 H         -0.89751627       -2.28931286       -0.30030884
          57
  -94.8058876673000       4.653094702733524E-003 !mtd7
 RU         0.20739698        0.53555577       -0.25829946
 O          0.86095830       -2.63811005       -1.02620376
 O          3.12937401       -3.27265435       -0.04539091
 O         -0.37510822        1.64922443        1.36715456
 O          0.82664746       -0.84714795        1.13170319
 O          1.98300316        1.56636307       -0.22463671
 O         -0.50476363        1.93276850       -1.58729900
 C          1.43873040       -1.51145976       -1.47720931
 C          3.61015396       -2.25839222       -0.58496868
 C         -0.83625486        2.80675923        1.26382694
 C          1.93919982       -0.76986675        1.69905200
 C          2.90622656        1.25824320        0.55512346
 C         -0.94334648        3.04082463       -1.21605062
 C          0.61550654       -0.57027746       -2.15145713
 C          2.81630768       -1.32542507       -1.30641060
 C          5.09045595       -1.98055792       -0.50184977
 C         -1.17172519        3.49647819        2.57506762
 C         -1.10420440        3.52016206        0.09392832
 C          2.22980969       -1.84168434        2.72714502
 C          2.95647704        0.16774822        1.44695554
 C          4.12815421        2.15904796        0.53182630
 C         -1.36562159        3.98412445       -2.32793923
 H         -0.31544592       -0.95456257       -2.56618190
 H          1.12855336        0.14931122       -2.78585668
 H          1.57969074       -3.13672183       -0.52323671
 H          3.27881971       -0.45113924       -1.73509233
 H          5.53270656       -2.11402760       -1.48800116
 H          5.26948642       -0.95702627       -0.18377938
 H          5.55859910       -2.67270451        0.19321223
 H         -0.64237544        4.44397489        2.63963159
 H         -2.24072290        3.68980931        2.62238332
 H         -0.88355023        2.85896070        3.40708403
 H         -1.51967458        4.50971830        0.20819384
 H          1.29627878       -2.21067871        3.14454717
 H          2.73034974       -2.66876617        2.22272564
 H          2.87248715       -1.46925346        3.51823796
 H          3.86014208        0.06671154        2.03010339
 H          4.25189626        2.63549984        1.50187039
 H          5.02324514        1.57921418        0.31859173
 H          3.99972228        2.92376171       -0.23008927
 H         -0.81055863        4.91603173       -2.25488461
 H         -1.17202220        3.51896866       -3.29065671
 H         -2.42658652        4.20401002       -2.23789257
 N         -2.65127238        0.25335883       -0.05560062
 N         -1.70245025       -1.68355633       -0.15331194
 N         -1.55696545       -0.36010143       -0.20064225
 C         -3.62977620       -0.68311107        0.10140423
 C         -3.01690071       -1.96134726        0.03824252
 C         -5.00619500       -0.56466367        0.29291208
 C         -3.75382334       -3.13331090        0.16174725
 C         -5.72385228       -1.73126402        0.41409170
 C         -5.11014892       -2.99072355        0.34971254
 H         -5.47185100        0.40572814        0.34210290
 H         -3.28084092       -4.10109199        0.11275431
 H         -6.79198243       -1.68487853        0.56376319
 H         -5.72453748       -3.87255106        0.45142569
 H         -0.89152896       -2.29247081       -0.27996304
          57
  -94.8058876667000       4.653091748423224E-003 !mtd3
 RU         0.20840726        0.53561081       -0.25986050
 O          0.86433914       -2.63509994       -1.03526591
 O          3.12979224       -3.26769346       -0.04726870
 O         -0.38049186        1.64360905        1.36714766
 O          0.82408599       -0.85088508        1.12798729
 O          1.98322887        1.56744343       -0.21684065
 O         -0.49839955        1.93734651       -1.58696422
 C          1.44206115       -1.50683298       -1.48207523
 C          3.61109509       -2.25053739       -0.58137323
 C         -0.84600570        2.79957068        1.26572147
 C          1.93589694       -0.77653988        1.69721181
 C          2.90457080        1.25679855        0.56413182
 C         -0.93837180        3.04419279       -1.21370058
 C          0.62000931       -0.56472591       -2.15606323
 C          2.81895491       -1.31895585       -1.30611088
 C          5.09064002       -1.97178805       -0.49035173
 C         -1.19274006        3.48233435        2.57767503
 C         -1.10828565        3.51747658        0.09729210
 C          2.22466684       -1.85299554        2.72092031
 C          2.95389227        0.16177104        1.45052183
 C          4.12433273        2.16065309        0.55041513
 C         -1.35308785        3.99244622       -2.32422505
 H         -0.31011011       -0.94809977       -2.57342949
 H          1.13397921        0.15700883       -2.78722990
 H          1.58235669       -3.13363149       -0.53092564
 H          3.28111415       -0.44303659       -1.73178545
 H          5.27221687       -0.92819668       -0.24967510
 H          5.54299888       -2.61310658        0.26160565
 H          5.54854929       -2.18527017       -1.45532409
 H         -0.90656153        2.84286528        3.40887421
 H         -0.66881909        4.43231431        2.64946356
 H         -2.26303422        3.66985129        2.61898358
 H         -1.52635476        4.50574234        0.21324121
 H          1.29071278       -2.22019980        3.13891784
 H          2.72093921       -2.68013094        2.21230299
 H          2.87046279       -1.48589396        3.51191493
 H          3.85684606        0.05802232        2.03418422
 H          4.23109830        2.64633268        1.51804821
 H          5.02465848        1.58213435        0.35699961
 H          4.00484065        2.91865726       -0.21968548
 H         -2.41487653        4.21115646       -2.24127727
 H         -0.79927788        4.92436842       -2.24246778
 H         -1.15183231        3.53202067       -3.28765104
 N         -2.64975523        0.25315053       -0.05798110
 N         -1.70187799       -1.68384186       -0.16308938
 N         -1.55604496       -0.36030743       -0.20756671
 C         -3.62805372       -0.68333139        0.10001457
 C         -3.01583210       -1.96163175        0.03204955
 C         -5.00370343       -0.56473017        0.29685071
 C         -3.75282849       -3.13354534        0.15559374
 C         -5.72135286       -1.73128286        0.41840415
 C         -5.10838845       -2.99082073        0.34892265
 H         -5.46874659        0.40576096        0.34986946
 H         -3.28046966       -4.10142665        0.10289225
 H         -6.78886508       -1.68479267        0.57234736
 H         -5.72272462       -3.87262076        0.45124455
 H         -0.89126819       -2.29265876       -0.29208297
          57
  -94.8058876496000       4.653007550843388E-003 !mtd3
 RU         0.20739708        0.53478420       -0.25725299
 O          0.85956838       -2.63960600       -1.02170798
 O          3.12945543       -3.27186829       -0.04313003
 O         -0.37292748        1.65041007        1.36761919
 O          0.82924269       -0.84546209        1.13402085
 O          1.98284455        1.56600962       -0.22825464
 O         -0.50675681        1.93032573       -1.58696311
 C          1.43645123       -1.51369006       -1.47563119
 C          3.60929942       -2.25825668       -0.58488319
 C         -0.83476634        2.80760781        1.26350103
 C          1.94317043       -0.76765928        1.69855326
 C          2.90797759        1.25864282        0.54953257
 C         -0.94455583        3.03895272       -1.21647507
 C          0.61210582       -0.57357785       -2.14990385
 C          2.81429501       -1.32704053       -1.30721310
 C          5.08988782       -1.98118272       -0.50527193
 C         -1.16867894        3.49885525        2.57434587
 C         -1.10405811        3.51971320        0.09312783
 C          2.23596363       -1.83796027        2.72760379
 C          2.96033723        0.16902016        1.44232854
 C          4.12937607        2.16005204        0.52315429
 C         -1.36835259        3.98086718       -2.32896266
 H         -0.31953862       -0.95839489       -2.56255752
 H          1.12404813        0.14523459       -2.78605617
 H          1.57911664       -3.13690798       -0.51852486
 H          3.27583999       -0.45346741       -1.73835424
 H          5.53397192       -2.14770391       -1.48569340
 H          5.27176624       -0.94880504       -0.21947142
 H          5.55449401       -2.65339365        0.21140403
 H         -0.87704856        2.86348834        3.40680193
 H         -0.64171965        4.44786331        2.63610297
 H         -2.23808658        3.68942745        2.62374914
 H         -1.51946945        4.50937104        0.20674187
 H          1.30344818       -2.20445091        3.14944038
 H          2.73297166       -2.66696137        2.22281566
 H          2.88246599       -1.46509587        3.51536236
 H          3.86560830        0.06825187        2.02298947
 H          4.25002568        2.64295459        1.49043136
 H          5.02558195        1.57972102        0.31627048
 H          4.00211524        2.91990994       -0.24380756
 H         -1.17718078        3.51399316       -3.29133553
 H         -2.42887838        4.20211103       -2.23711280
 H         -0.81207001        4.91224873       -2.25851269
 N         -2.65105196        0.25367198       -0.05281586
 N         -1.70334992       -1.68385593       -0.14913867
 N         -1.55694361       -0.36049358       -0.19628888
 C         -3.63041689       -0.68215803        0.10270229
 C         -3.01831232       -1.96079283        0.04026020
 C         -5.00707799       -0.56280132        0.29187771
 C         -3.75630045       -3.13226828        0.16201983
 C         -5.72579115       -1.72893138        0.41130090
 C         -5.11288072       -2.98879182        0.34745586
 H         -5.47213629        0.40791036        0.34048152
 H         -3.28395305       -4.10037153        0.11345376
 H         -6.79417635       -1.68184396        0.55887931
 H         -5.72809283       -3.87023065        0.44762272
 H         -0.89268818       -2.29327219       -0.27499457
          57
  -94.8058876488000       4.653003611813859E-003 !md3
 RU         0.20928551        0.53547519       -0.26131815
 O          0.86147190       -2.63524762       -1.03823486
 O          3.12494736       -3.26899071       -0.04619529
 O         -0.37953962        1.64241998        1.36640310
 O          0.81999914       -0.85320629        1.12652275
 O          1.98588240        1.56408182       -0.21470044
 O         -0.49269947        1.94055609       -1.58745064
 C          1.44053869       -1.50707320       -1.48372114
 C          3.60784600       -2.25268052       -0.58041116
 C         -0.84333064        2.79916026        1.26593652
 C          1.93008194       -0.77986452        1.69924811
 C          2.90482947        1.25181407        0.56849243
 C         -0.92990609        3.04819931       -1.21326332
 C          0.62011495       -0.56402591       -2.15831302
 C          2.81736021       -1.32039516       -1.30610097
 C          5.08759859       -1.97528303       -0.48852456
 C         -1.19284042        3.47978575        2.57825099
 C         -1.10144572        3.51967008        0.09816994
 C          2.21427375       -1.85625865        2.72430403
 C          2.95002323        0.15700692        1.45531177
 C          4.12591837        2.15393559        0.55811991
 C         -1.33974453        3.99940664       -2.32305212
 H         -0.31017543       -0.94608223       -2.57648773
 H          1.13531204        0.15756325       -2.78861175
 H          1.57819977       -3.13394272       -0.53224516
 H          3.28074750       -0.44479783       -1.73112049
 H          5.53926310       -2.61824219        0.26247667
 H          5.54540913       -2.18742384       -1.45390528
 H          5.26995057       -0.93213987       -0.24609425
 H         -0.67336547        4.43211829        2.65077552
 H         -2.26402326        3.66230109        2.61940951
 H         -0.90420743        2.84101560        3.40914152
 H         -1.51775979        4.50859124        0.21489548
 H          2.71137167       -2.68408680        2.21763005
 H          2.85778172       -1.48949339        3.51734644
 H          1.27848573       -2.22220537        3.13932928
 H          3.85108996        0.05213452        2.04167871
 H          5.02762468        1.57295939        0.37944563
 H          4.01480613        2.90512122       -0.21982934
 H          4.22308273        2.64861134        1.52220194
 H         -2.40282167        4.21428265       -2.24641883
 H         -0.78963112        4.93280882       -2.23422001
 H         -1.13085114        3.54306520       -3.28678075
 N         -2.64980909        0.25600938       -0.05748175
 N         -1.70349203       -1.68137560       -0.16914925
 N         -1.55681482       -0.35783117       -0.21082613
 C         -3.62839391       -0.68019585        0.10049390
 C         -3.01715450       -1.95872542        0.02822976
 C         -5.00349234       -0.56124850        0.30096538
 C         -3.75456297       -3.13051229        0.15053767
 C         -5.72152862       -1.72766873        0.42152034
 C         -5.10956100       -2.98743379        0.34740955
 H         -5.46783149        0.40937797        0.35756251
 H         -3.28286139       -4.09851317        0.09430818
 H         -6.78862715       -1.68093447        0.57821202
 H         -5.72423650       -3.86909459        0.44889456
 H         -0.89344019       -2.29061029       -0.30013277
          57
  -94.8058876460000       4.652989825271754E-003 !md1
 RU         0.20811768        0.53512722       -0.26031513
 O          0.85948987       -2.63770262       -1.03134742
 O          3.12586905       -3.27417432       -0.04736697
 O         -0.37467545        1.64732136        1.36602480
 O          0.82322840       -0.84979160        1.12931059
 O          1.98443333        1.56455500       -0.22166751
 O         -0.50112313        1.93493377       -1.58815825
 C          1.43844741       -1.51081380       -1.48019194
 C          3.60795122       -2.25929015       -0.58464842
 C         -0.83303764        2.80608652        1.26376567
 C          1.93427825       -0.77355770        1.69974943
 C          2.90484485        1.25585131        0.56121731
 C         -0.93848261        3.04312170       -1.21588770
 C          0.61675564       -0.56845641       -2.15460759
 C          2.81580967       -1.32540024       -1.30673219
 C          5.08815630       -1.98196484       -0.49830303
 C         -1.16660458        3.49550294        2.57565555
 C         -1.09898576        3.52132503        0.09455288
 C          2.22214281       -1.84726844        2.72665342
 C          2.95227693        0.16435061        1.45194656
 C          4.12608128        2.15773485        0.54426694
 C         -1.35984744        3.98783814       -2.32691487
 H         -0.31402577       -0.95155739       -2.57077435
 H          1.13103595        0.15162113       -2.78744018
 H          1.57719441       -3.13686800       -0.52731988
 H          3.27934616       -0.45068500       -1.73343858
 H          5.55456679       -2.67428558        0.19774944
 H          5.53247952       -2.11566379       -1.48349672
 H          5.26685764       -0.95847545       -0.17992759
 H         -0.87922767        2.85687243        3.40709573
 H         -0.63559906        4.44204728        2.64070202
 H         -2.23524300        3.69065317        2.62355452
 H         -1.51258613        4.51156165        0.20972771
 H          1.28733025       -2.21909511        3.13864072
 H          2.72687524       -2.67216705        2.22285731
 H          2.86012354       -1.47526079        3.52174801
 H          3.85403009        0.06272058        2.03794731
 H          5.02345614        1.57838986        0.33966470
 H          4.00247662        2.92029011       -0.22060271
 H          4.24176519        2.63714643        1.51388605
 H         -0.79995127        4.91702138       -2.25584135
 H         -1.17109983        3.52141282       -3.28998394
 H         -2.41943131        4.21301222       -2.23392942
 N         -2.65089930        0.25513361       -0.05753198
 N         -1.70338650       -1.68230117       -0.15744234
 N         -1.55720399       -0.35894223       -0.20469501
 C         -3.62960485       -0.68079920        0.10133514
 C         -3.01758169       -1.95937814        0.03682541
 C         -5.00552409       -0.56160035        0.29599601
 C         -3.75485516       -3.13093022        0.16214188
 C         -5.72349643       -1.72779068        0.41911267
 C         -5.11063266       -2.98759231        0.35337601
 H         -5.47052430        0.40905988        0.34617109
 H         -3.28249974       -4.09896426        0.11222938
 H         -6.79123385       -1.68083464        0.57133993
 H         -5.72523525       -3.86906944        0.45687831
 H         -0.89296253       -2.29163755       -0.28538600
          57
  -94.8058876344000       4.652932709852557E-003 !mtd3
 RU         0.20916926        0.53758654       -0.26036711
 O          0.87375806       -2.63047747       -1.03714981
 O          3.13978320       -3.25836259       -0.04696025
 O         -0.38648185        1.64131263        1.36709329
 O          0.82505373       -0.84887011        1.12741754
 O          1.98210420        1.57247035       -0.21331505
 O         -0.50009826        1.93869947       -1.58683652
 C          1.44934388       -1.50047550       -1.48251356
 C          3.61940126       -2.24045560       -0.58103696
 C         -0.86334861        2.79272464        1.26641138
 C          1.93566102       -0.77301630        1.69871572
 C          2.90347156        1.26171756        0.56757757
 C         -0.95168654        3.04062196       -1.21278262
 C          0.62594064       -0.56001860       -2.15712018
 C          2.82563053       -1.30971327       -1.30518894
 C          5.09854859       -1.95933319       -0.49072681
 C         -1.22000575        3.46973163        2.57867999
 C         -1.13025526        3.50973356        0.09852125
 C          2.22386901       -1.84878439        2.72331702
 C          2.95311312        0.16624100        1.45339552
 C          4.12232363        2.16683450        0.55556312
 C         -1.37199341        3.98701937       -2.32280347
 H         -0.30271815       -0.94531728       -2.57596703
 H          1.13893337        0.16358680       -2.78690964
 H          1.59216697       -3.12739433       -0.53187358
 H          3.28631083       -0.43263965       -1.73008456
 H          5.55560541       -2.16890441       -1.45702300
 H          5.27856491       -0.91607523       -0.24706972
 H          5.55292811       -2.60218489        0.25873219
 H         -0.92126423        2.83575500        3.40966969
 H         -0.71383263        4.42929379        2.64955759
 H         -2.29360869        3.63720963        2.62135612
 H         -1.55877625        4.49343762        0.21502662
 H          2.86391850       -1.47909264        3.51781116
 H          1.28933557       -2.22010062        3.13638934
 H          2.72645645       -2.67347884        2.21697448
 H          3.85547906        0.06302451        2.03806303
 H          4.00812190        2.91801156       -0.22193949
 H          4.21981904        2.66145758        1.51964215
 H          5.02515829        1.58812927        0.37527043
 H         -2.43784003        4.18821361       -2.24732109
 H         -0.83399585        4.92737579       -2.23300955
 H         -1.15618900        3.53368174       -3.28644180
 N         -2.64863734        0.24797011       -0.05996529
 N         -1.69568660       -1.68639838       -0.16763954
 N         -1.55339245       -0.36244661       -0.21113257
 C         -3.62423430       -0.69125920        0.09837190
 C         -3.00864509       -1.96784992        0.02878878
 C         -4.99993193       -0.57650587        0.29714487
 C         -3.74231075       -3.14184246        0.15242510
 C         -5.71423664       -1.74508113        0.41898771
 C         -5.09797608       -3.00291537        0.34773994
 H         -5.46751647        0.39268890        0.35155005
 H         -3.26737201       -4.10839063        0.09846917
 H         -6.78162299       -1.70158531        0.57466938
 H         -5.70975936       -3.88644005        0.45046440
 H         -0.88345800       -2.29294997       -0.29730466
          57
  -94.8058876199000       4.652861316669423E-003 !mtd9
 RU         0.20824296        0.53420198       -0.26038796
 O          0.85978167       -2.63782701       -1.03285824
 O          3.12693522       -3.27041930       -0.04759844
 O         -0.37571701        1.64512169        1.36640358
 O          0.81996706       -0.85352771        1.12793718
 O          1.98537610        1.56203192       -0.21696978
 O         -0.49549329        1.93726716       -1.58773294
 C          1.43745966       -1.51038464       -1.48179261
 C          3.60776398       -2.25452921       -0.58438433
 C         -0.83279706        2.80444663        1.26463974
 C          1.93119803       -0.78079378        1.69855783
 C          2.90458414        1.25070638        0.56628989
 C         -0.92916308        3.04671287       -1.21487096
 C          0.61501053       -0.56871111       -2.15599033
 C          2.81467020       -1.32304990       -1.30828483
 C          5.08767346       -1.97614524       -0.49762284
 C         -1.17159307        3.49125663        2.57656570
 C         -1.09287191        3.52269866        0.09596629
 C          2.21705408       -1.85782212        2.72248722
 C          2.95075890        0.15608839        1.45333087
 C          4.12529087        2.15331932        0.55516031
 C         -1.34366102        3.99492791       -2.32547631
 H         -0.31594993       -0.95214287       -2.57142980
 H          1.12850894        0.15169447       -2.78903911
 H          1.57807956       -3.13603184       -0.52875240
 H          3.27659925       -0.44779520       -1.73560736
 H          5.26913634       -0.93595156       -0.24199211
 H          5.54463751       -2.62789213        0.24250393
 H          5.54056128       -2.17385490       -1.46831674
 H         -0.64071778        4.43757223        2.64580454
 H         -2.24040818        3.68648435        2.62036236
 H         -0.88788119        2.85083020        3.40788133
 H         -1.50454596        4.51367530        0.21171146
 H          2.86095089       -1.49123822        3.51528975
 H          1.28190992       -2.22481104        3.13802248
 H          2.71442655       -2.68483342        2.21473798
 H          3.85247198        0.05138509        2.03875700
 H          5.02648622        1.57330852        0.37069485
 H          4.01118299        2.90746830       -0.21947475
 H          4.22597711        2.64408689        1.52086296
 H         -0.79880787        4.93153783       -2.23762216
 H         -1.13287103        3.53862171       -3.28888290
 H         -2.40805745        4.20387104       -2.24869242
 N         -2.65129804        0.25744062       -0.05890550
 N         -1.70562644       -1.68080031       -0.16070884
 N         -1.55823915       -0.35746944       -0.20705828
 C         -3.63077535       -0.67771108        0.09990607
 C         -3.01995040       -1.95680998        0.03428063
 C         -5.00642544       -0.55730845        0.29564371
 C         -3.75830630       -3.12772064        0.15920525
 C         -5.72545387       -1.72289135        0.41844975
 C         -5.11384138       -2.98321109        0.35137962
 H         -5.47045023        0.41375949        0.34694846
 H         -3.28696761       -4.09618791        0.10809872
 H         -6.79303401       -1.67499620        0.57149711
 H         -5.72921829       -3.86419556        0.45447806
 H         -0.89571864       -2.29080757       -0.28827396
          57
  -94.8058876198000       4.652860824297277E-003 !mtd3
 RU         0.20706439        0.53493325       -0.25753538
 O          0.86027834       -2.63919043       -1.02295693
 O          3.13015592       -3.27271210       -0.04435907
 O         -0.37430209        1.65002697        1.36733047
 O          0.82753087       -0.84619194        1.13348361
 O          1.98266653        1.56583258       -0.22637407
 O         -0.50567016        1.93120844       -1.58723154
 C          1.43753266       -1.51302258       -1.47583886
 C          3.61012594       -2.25882457       -0.58534171
 C         -0.83437522        2.80792957        1.26331480
 C          1.94090970       -0.76881375        1.69918001
 C          2.90697421        1.25802766        0.55221994
 C         -0.94260920        3.04014034       -1.21666114
 C          0.61355371       -0.57253991       -2.15011573
 C          2.81525473       -1.32660266       -1.30662690
 C          5.09067812       -1.98146088       -0.50537607
 C         -1.16783602        3.49936192        2.57418281
 C         -1.10205709        3.52076480        0.09300672
 C          2.23282058       -1.84006572        2.72749971
 C          2.95828267        0.16806375        1.44464005
 C          4.12862407        2.15914858        0.52727610
 C         -1.36545905        3.98254724       -2.32908234
 H         -0.31770276       -0.95730979       -2.56369063
 H          1.12593929        0.14653123       -2.78563176
 H          1.57942945       -3.13709591       -0.52002324
 H          3.27711855       -0.45267720       -1.73672839
 H          5.53233164       -2.12705476       -1.49013326
 H          5.27125487       -0.95459675       -0.19930703
 H          5.55836688       -2.66645426        0.19703597
 H         -0.63767494        4.44651104        2.63725444
 H         -2.23662870        3.69361125        2.62231555
 H         -0.87940017        2.86248751        3.40659858
 H         -1.51625764        4.51091999        0.20671567
 H          2.87781797       -1.46763401        3.51668695
 H          1.29990057       -2.20761840        3.14749930
 H          2.73121465       -2.66820005        2.22266606
 H          3.86287759        0.06703584        2.02633207
 H          4.25116818        2.63856904        1.49602667
 H          5.02417413        1.57908066        0.31674758
 H          4.00055105        2.92163726       -0.23692802
 H         -0.80948299        4.91402623       -2.25762672
 H         -1.17329728        3.51616509       -3.29149541
 H         -2.42613703        4.20347246       -2.23815320
 N         -2.65142223        0.25365348       -0.05437192
 N         -1.70352555       -1.68378680       -0.15053137
 N         -1.55728535       -0.36041472       -0.19799277
 C         -3.63059784       -0.68224760        0.10186663
 C         -3.01837976       -1.96083170        0.03949923
 C         -5.00716450       -0.56297354        0.29175251
 C         -3.75616922       -3.13233863        0.16212623
 C         -5.72566259       -1.72913474        0.41211215
 C         -5.11264387       -2.98894304        0.34836790
 H         -5.47231150        0.40770253        0.34015781
 H         -3.28373174       -4.10040925        0.11385013
 H         -6.79395381       -1.68211784        0.56038239
 H         -5.72765389       -3.87040373        0.44955806
 H         -0.89282452       -2.29312192       -0.27638863
          57
  -94.8058875888000       4.652708194172602E-003 !mtd12
 RU         0.20842887        0.53810162       -0.25838566
 O          0.87087798       -2.63357881       -1.02964556
 O          3.13867852       -3.26568372       -0.04661876
 O         -0.38350553        1.64716130        1.36679454
 O          0.83050964       -0.84343607        1.13153907
 O          1.98063952        1.57459565       -0.22115526
 O         -0.50705564        1.93347130       -1.58754596
 C          1.44716046       -1.50498582       -1.47779255
 C          3.61842104       -2.24940317       -0.58330093
 C         -0.86003698        2.79844658        1.26359376
 C          1.94242574       -0.76367525        1.69980477
 C          2.90450049        1.26814010        0.55846526
 C         -0.95862397        3.03630545       -1.21621063
 C          0.62319615       -0.56445125       -2.15197993
 C          2.82401764       -1.31647209       -1.30418893
 C          5.09802142       -1.96884426       -0.49708409
 C         -1.21018552        3.48132412        2.57458558
 C         -1.13187199        3.51075694        0.09390544
 C          2.23544687       -1.83582994        2.72689136
 C          2.95732789        0.17689739        1.44923543
 C          4.12409584        2.17213522        0.53639552
 C         -1.38503629        3.97741256       -2.32837377
 H         -0.30625324       -0.94988231       -2.56901518
 H          1.13581060        0.15753370       -2.78398701
 H          1.58973364       -3.13141291       -0.52596885
 H          3.28559573       -0.44049239       -1.73038339
 H          5.54086404       -2.08844001       -1.48470409
 H          5.27389683       -0.94884671       -0.16602258
 H          5.56789673       -2.66803478        0.18971254
 H         -0.91431047        2.84763595        3.40681808
 H         -0.69690413        4.43741215        2.64192195
 H         -2.28242352        3.65677878        2.61865526
 H         -1.56021258        4.49479518        0.20822226
 H          2.73867490       -2.66101533        2.22208116
 H          2.87648253       -1.46239392        3.51881702
 H          1.30272521       -2.20792419        3.14327679
 H          3.86093281        0.07775918        2.03282438
 H          4.24792091        2.64609235        1.50764295
 H          5.02032031        1.59509851        0.32026723
 H          3.99284242        2.93865553       -0.22321627
 H         -1.17358899        3.51985907       -3.29100010
 H         -2.45066782        4.17814234       -2.24854472
 H         -0.84730787        4.91857155       -2.24547825
 N         -2.64902659        0.24642021       -0.05508490
 N         -1.69470327       -1.68752222       -0.15814362
 N         -1.55306664       -0.36358891       -0.20276710
 C         -3.62456725       -0.69320198        0.10135247
 C         -3.00807684       -1.96950423        0.03462107
 C         -5.00099880       -0.57911715        0.29538690
 C         -3.74145014       -3.14385517        0.15657135
 C         -5.71506563       -1.74803737        0.41533040
 C         -5.09786935       -3.00557674        0.34701008
 H         -5.46934023        0.38983359        0.34752478
 H         -3.26575353       -4.11014320        0.10472324
 H         -6.78305504       -1.70505906        0.56697238
 H         -5.70955038       -3.88939168        0.44784179
 H         -0.88207651       -2.29383502       -0.28680268
          57
  -94.8058875877000       4.652702778330077E-003 !md4
 RU         0.20744555        0.53436569       -0.25943580
 O          0.85435579       -2.63929970       -1.03144796
 O          3.11998140       -3.27760625       -0.04656396
 O         -0.37537640        1.64673020        1.36678801
 O          0.81846826       -0.85316428        1.12939640
 O          1.98606797        1.55973062       -0.21837492
 O         -0.49348043        1.93832558       -1.58730536
 C          1.43460691       -1.51306229       -1.48024574
 C          3.60319295       -2.26304495       -0.58359328
 C         -0.82704544        2.80808882        1.26465707
 C          1.93007469       -0.78116144        1.69931773
 C          2.90607523        1.24709826        0.56344673
 C         -0.92004036        3.05069359       -1.21497399
 C          0.61413944       -0.56947615       -2.15430407
 C          2.81218704       -1.32905368       -1.30665388
 C          5.08385255       -1.98830461       -0.49767789
 C         -1.16336100        3.49681513        2.57622504
 C         -1.08186551        3.52786105        0.09568107
 C          2.21492402       -1.85677530        2.72502310
 C          2.95103200        0.15373454        1.45201749
 C          4.12932706        2.14623338        0.54801532
 C         -1.32606186        4.00201499       -2.32608598
 H         -0.31728271       -0.95107919       -2.57040424
 H          1.12936326        0.14994848       -2.78709252
 H          1.57133644       -3.13909080       -0.52709766
 H          3.27641856       -0.45491623       -1.73376379
 H          5.54269334       -2.65406163        0.22867823
 H          5.53315941       -2.16713634       -1.47360128
 H          5.26689981       -0.95331494       -0.22247101
 H         -0.89408339        2.85029583        3.40761953
 H         -0.61803392        4.43454069        2.65075889
 H         -2.22912891        3.70881278        2.61436212
 H         -1.48759307        4.52134015        0.21099266
 H          2.71391642       -2.68399803        2.21926942
 H          2.85708365       -1.48862319        3.51853520
 H          1.27931136       -2.22396637        3.13933943
 H          3.85309352        0.04810438        2.03676641
 H          5.02753885        1.56383795        0.35651568
 H          4.01317308        2.90259294       -0.22415686
 H          4.23736595        2.63409275        1.51435587
 H         -2.38213215        4.24358985       -2.23468167
 H         -0.75189733        4.92238608       -2.25362491
 H         -1.14274260        3.53334857       -3.28911799
 N         -2.65260467        0.25977637       -0.05752840
 N         -1.70840224       -1.67910379       -0.16062847
 N         -1.55997456       -0.35584898       -0.20575626
 C         -3.63290231       -0.67475989        0.09996572
 C         -3.02304461       -1.95426230        0.03330351
 C         -5.00858450       -0.55360363        0.29510319
 C         -3.76229747       -3.12480022        0.15648865
 C         -5.72851364       -1.71880686        0.41625158
 C         -5.11782067       -2.97952517        0.34807316
 H         -5.47196455        0.41773072        0.34712887
 H         -3.29160160       -4.09354485        0.10468949
 H         -6.79614813       -1.67031469        0.56874149
 H         -5.73391934       -3.86016049        0.44987676
 H         -0.89897489       -2.28972469       -0.28867806
          57
  -94.8058875772000       4.652651082210424E-003 !mtd8
 RU         0.20774453        0.53430816       -0.26068640
 O          0.85392011       -2.63930983       -1.03433417
 O          3.11852631       -3.27967966       -0.04825345
 O         -0.37505528        1.64624854        1.36583153
 O          0.81701080       -0.85431029        1.12783917
 O          1.98648948        1.55935078       -0.21714191
 O         -0.49229719        1.93904178       -1.58818969
 C          1.43504418       -1.51288116       -1.48154099
 C          3.60254375       -2.26485786       -0.58397474
 C         -0.82504066        2.80830564        1.26406551
 C          1.92751593       -0.78206661        1.69994378
 C          2.90452461        1.24750962        0.56731952
 C         -0.91874875        3.05132390       -1.21552548
 C          0.61548902       -0.56849400       -2.15566914
 C          2.81248791       -1.32958360       -1.30648140
 C          5.08305058       -1.98982735       -0.49589640
 C         -1.16029880        3.49709050        2.57586291
 C         -1.07964273        3.52845587        0.09528162
 C          2.21135173       -1.85892700        2.72463813
 C          2.94805936        0.15402525        1.45578730
 C          4.12683319        2.14799479        0.55572859
 C         -1.32539212        4.00274382       -2.32631473
 H         -0.31570797       -0.94954269       -2.57278796
 H          1.13152278        0.15112858       -2.78758365
 H          1.57026245       -3.14001995       -0.53003519
 H          3.27754970       -0.45507996       -1.73196734
 H          5.54488773       -2.67161684        0.21347771
 H          5.53056061       -2.14278358       -1.47692337
 H          5.26399107       -0.96143988       -0.19531615
 H         -0.88826187        2.85154834        3.40712020
 H         -0.61685004        4.43600317        2.64887789
 H         -2.22646656        3.70681752        2.61583419
 H         -1.48463410        4.52220069        0.21088146
 H          2.71154163       -2.68526094        2.21861569
 H          2.85205821       -1.49153187        3.51966356
 H          1.27526861       -2.22713756        3.13698136
 H          3.84862534        0.04915795        2.04300454
 H          4.23339533        2.63342777        1.52345374
 H          5.02578949        1.56695788        0.36355040
 H          4.01080658        2.90617483       -0.21467040
 H         -2.38257187        4.24023198       -2.23681880
 H         -0.75485313        4.92515081       -2.25147711
 H         -1.13850486        3.53590372       -3.28954785
 N         -2.65234125        0.26020836       -0.05890007
 N         -1.70840778       -1.67877629       -0.16245025
 N         -1.55992172       -0.35556357       -0.20811978
 C         -3.63252504       -0.67419606        0.10003419
 C         -3.02283076       -1.95376658        0.03317192
 C         -5.00794800       -0.55286270        0.29688458
 C         -3.76197197       -3.12419991        0.15797564
 C         -5.72776137       -1.71796175        0.41966740
 C         -5.11721671       -2.97874865        0.35137728
 H         -5.47121004        0.41852220        0.34903701
 H         -3.29137352       -4.09298823        0.10615722
 H         -6.79517070       -1.66933068        0.57368416
 H         -5.73319605       -3.85929139        0.45468207
 H         -0.89914315       -2.28950241       -0.29107591
          57
  -94.8058875565000       4.652549168711479E-003 !mtd4
 RU         0.20780925        0.53366309       -0.25865768
 O          0.85519602       -2.64060821       -1.02490307
 O          3.12360808       -3.27373177       -0.04341539
 O         -0.36955846        1.64971990        1.36696761
 O          0.82518146       -0.84903158        1.13217875
 O          1.98517999        1.56149885       -0.22656922
 O         -0.50270017        1.93197059       -1.58740196
 C          1.43317462       -1.51495857       -1.47805150
 C          3.60467441       -2.26036490       -0.58468705
 C         -0.82515562        2.80947137        1.26357706
 C          1.93832502       -0.77354377        1.69860855
 C          2.90810393        1.25239997        0.55319033
 C         -0.93567208        3.04225980       -1.21621328
 C          0.61016357       -0.57387570       -2.15244781
 C          2.81108972       -1.32924575       -1.30857528
 C          5.08532170       -1.98431314       -0.50312099
 C         -1.15498015        3.50180755        2.57489560
 C         -1.09160252        3.52340250        0.09367579
 C          2.22772861       -1.84535139        2.72703057
 C          2.95727960        0.16187782        1.44506538
 C          4.13011139        2.15309689        0.53126837
 C         -1.35630008        3.98633380       -2.32806867
 H         -0.32198217       -0.95730202       -2.56522284
 H          1.12306373        0.14455908       -2.78823817
 H          1.57409576       -3.13848236       -0.52127480
 H          3.27339639       -0.45590419       -1.73937332
 H          5.54491520       -2.64147174        0.23055884
 H          5.53359534       -2.17535740       -1.47724260
 H          5.26887721       -0.94609869       -0.24084739
 H         -0.86752775        2.86397584        3.40691969
 H         -0.62181771        4.44730522        2.63737487
 H         -2.22311167        3.69936848        2.62436440
 H         -1.50197164        4.51508441        0.20797483
 H          2.72469983       -2.67437377        2.22222281
 H          2.87313003       -1.47418884        3.51649452
 H          1.29392478       -2.21117884        3.14659913
 H          3.86132112        0.05934709        2.02729979
 H          4.23919275        2.64559832        1.49514582
 H          5.02880183        1.57108839        0.34090173
 H          4.01145659        2.90577177       -0.24411589
 H         -1.16939138        3.51828825       -3.29071152
 H         -2.41540896        4.21344193       -2.23432898
 H         -0.79474999        4.91465070       -2.25877873
 N         -2.65128616        0.25762034       -0.05256471
 N         -1.70675793       -1.68127558       -0.15239061
 N         -1.55837601       -0.35807948       -0.19841739
 C         -3.63183180       -0.67685364        0.10376259
 C         -3.02180523       -1.95636395        0.03908460
 C         -5.00796183       -0.55557452        0.29557219
 C         -3.76135223       -3.12683200        0.16105754
 C         -5.72822557       -1.72071949        0.41529016
 C         -5.11736907       -2.98145585        0.34912719
 H         -5.47144094        0.41579720        0.34597112
 H         -3.29056987       -4.09561574        0.11076382
 H         -6.79625731       -1.67213644        0.56493064
 H         -5.73373243       -3.86205439        0.44962115
 H         -0.89717470       -2.29189548       -0.27940273
          57
  -94.8058875487000       4.652510767116741E-003 !md1
 RU         0.20847037        0.53736328       -0.26086464
 O          0.86759702       -2.63206827       -1.04046800
 O          3.13172880       -3.26593320       -0.04975161
 O         -0.38523471        1.64189266        1.36675784
 O          0.81858031       -0.85296603        1.12558671
 O          1.98439705        1.56696104       -0.21013438
 O         -0.49346772        1.94244167       -1.58703389
 C          1.44567205       -1.50260961       -1.48388050
 C          3.61359793       -2.24808306       -0.58185068
 C         -0.85154564        2.79763470        1.26646565
 C          1.92827217       -0.78057181        1.69917388
 C          2.90311027        1.25339930        0.57280372
 C         -0.93533009        3.04817554       -1.21268211
 C          0.62458016       -0.55965527       -2.15794498
 C          2.82212139       -1.31467904       -1.30512422
 C          5.09307275       -1.96924293       -0.48965634
 C         -1.20361340        3.47689857        2.57880419
 C         -1.11041221        3.51809048        0.09884378
 C          2.21209298       -1.85890160        2.72230061
 C          2.94818011        0.15690868        1.45758622
 C          4.12378033        2.15610303        0.56500217
 C         -1.34667220        3.99886670       -2.32237696
 H         -0.30447894       -0.94273020       -2.57795706
 H          1.13959760        0.16336042       -2.78678405
 H          1.58467783       -3.13111652       -0.53539689
 H          3.28488133       -0.43782915       -1.72823086
 H          5.27340908       -0.92948117       -0.23150498
 H          5.54788833       -2.62230738        0.25064369
 H          5.54914179       -2.16500957       -1.45925388
 H         -0.92323710        2.83405822        3.40937734
 H         -0.67759873        4.42528529        2.65637877
 H         -2.27359791        3.66707667        2.61520735
 H         -1.52987416        4.50565520        0.21572739
 H          2.71523268       -2.68308377        2.21568991
 H          2.85019748       -1.49170639        3.51951370
 H          1.27586909       -2.22994159        3.13177520
 H          3.84887979        0.05103928        2.04435120
 H          5.02672688        1.57530379        0.39228660
 H          4.01556719        2.90500227       -0.21555101
 H          4.21607752        2.65385177        1.52802296
 H         -0.80424865        4.93631742       -2.22896135
 H         -1.13000640        3.54611599       -3.28610807
 H         -2.41177516        4.20530027       -2.25020436
 N         -2.65086225        0.25268826       -0.06292793
 N         -1.69976902       -1.68258498       -0.17005357
 N         -1.55628925       -0.35877398       -0.21450039
 C         -3.62719314       -0.68557134        0.09680512
 C         -3.01277068       -1.96275271        0.02768286
 C         -5.00264021       -0.56960001        0.29668635
 C         -3.74720528       -3.13608017        0.15307469
 C         -5.71774460       -1.73752006        0.42018182
 C         -5.10256439       -2.99592483        0.34955678
 H         -5.46945664        0.39998624        0.35068354
 H         -3.27302653       -4.10302688        0.09952474
 H         -6.78497465       -1.69306040        0.57667412
 H         -5.71495434       -3.87888044        0.45359503
 H         -0.88842230       -2.29029872       -0.29969177
          57
  -94.8058875361000       4.652448734430188E-003 !md5
 RU         0.20839700        0.53887898       -0.25929120
 O          0.87538067       -2.63039107       -1.03583867
 O          3.14123805       -3.26352010       -0.04847125
 O         -0.39033404        1.64308907        1.36670116
 O          0.82651005       -0.84629297        1.12876047
 O          1.98002176        1.57600057       -0.21350246
 O         -0.50153189        1.93817160       -1.58732142
 C          1.45224086       -1.50050435       -1.47995845
 C          3.62170622       -2.24572495       -0.58160637
 C         -0.86865239        2.79374131        1.26488881
 C          1.93680899       -0.76802226        1.70036510
 C          2.90173562        1.26735143        0.56779477
 C         -0.95338008        3.04042988       -1.21460321
 C          0.62947510       -0.55896061       -2.15422668
 C          2.82850162       -1.31153428       -1.30221587
 C          5.10099652       -1.96472872       -0.49147027
 C         -1.22929155        3.47048166        2.57619206
 C         -1.13418781        3.51011670        0.09622056
 C          2.22667309       -1.84276693        2.72561526
 C          2.95232700        0.17335685        1.45533843
 C          4.12136500        2.17141533        0.55159096
 C         -1.37095289        3.98671160       -2.32575369
 H         -0.29850508       -0.94420792       -2.57469350
 H          1.14338976        0.16461635       -2.78334289
 H          1.59315110       -3.12903578       -0.53152980
 H          3.29064544       -0.43427875       -1.72517202
 H          5.56926531       -2.66360619        0.19673291
 H          5.54642765       -2.08471249       -1.47789094
 H          5.27588185       -0.94456600       -0.16043168
 H         -2.30284781        3.63907704        2.61532496
 H         -0.93389011        2.83592724        3.40792539
 H         -0.72234699        4.42948895        2.64912435
 H         -1.56363190        4.49355261        0.21160122
 H          2.86613268       -1.47167308        3.51993939
 H          1.29269661       -2.21524253        3.13890907
 H          2.73055178       -2.66702242        2.21988248
 H          3.85435577        0.07253502        2.04105970
 H          5.01845301        1.59489986        0.33772392
 H          3.99274080        2.93931662       -0.20706760
 H          4.24157374        2.64365078        1.52412505
 H         -1.15794963        3.53092427       -3.28885862
 H         -2.43574073        4.19302448       -2.24958669
 H         -0.82850199        4.92474597       -2.23805446
 N         -2.64902718        0.24545999       -0.06010430
 N         -1.69374547       -1.68778150       -0.16736905
 N         -1.55298482       -0.36368540       -0.21075376
 C         -3.62358381       -0.69491892        0.09778792
 C         -3.00646026       -1.97077937        0.02840134
 C         -4.99950580       -0.58181754        0.29596622
 C         -3.73878132       -3.14566105        0.15160012
 C         -5.71248225       -1.75125198        0.41732529
 C         -5.09470285       -3.00835576        0.34625751
 H         -5.46826074        0.38681994        0.35021588
 H         -3.26267117       -4.11163052        0.09762594
 H         -6.78002064       -1.70905224        0.57232476
 H         -5.70553916       -3.89260944        0.44835387
 H         -0.88074826       -2.29336927       -0.29694007
          57
  -94.8058875253000       4.652395564164325E-003 !md5
 RU         0.20848202        0.53881276       -0.25792728
 O          0.87751603       -2.63113813       -1.02877320
 O          3.14667545       -3.25896412       -0.04590986
 O         -0.38717625        1.64580715        1.36731159
 O          0.83284602       -0.84178082        1.13188213
 O          1.97878721        1.57852661       -0.22031633
 O         -0.50991825        1.93269330       -1.58711804
 C          1.45173529       -1.50162920       -1.47723075
 C          3.62453340       -2.24188406       -0.58281157
 C         -0.87068160        2.79419721        1.26418954
 C          1.94501637       -0.76084964        1.69942841
 C          2.90377887        1.27260119        0.55813904
 C         -0.96822941        3.03269445       -1.21557782
 C          0.62609071       -0.56277729       -2.15168410
 C          2.82825969       -1.31047886       -1.30361207
 C          5.10393243       -1.95984506       -0.49831201
 C         -1.22645680        3.47408714        2.57520676
 C         -1.14597094        3.50527632        0.09458631
 C          2.23958965       -1.83251045        2.72655388
 C          2.95886761        0.18070342        1.44804316
 C          4.12184551        2.17863382        0.53618872
 C         -1.39847948        3.97219486       -2.32765753
 H         -0.30241350       -0.95013812       -2.56904354
 H          1.13746100        0.16023717       -2.78351766
 H          1.59721426       -3.12737680       -0.52477649
 H          3.28813225       -0.43379577       -1.73018880
 H          5.57194602       -2.64489951        0.20384551
 H          5.54865283       -2.10192389       -1.48223812
 H          5.28041168       -0.93304951       -0.18955221
 H         -2.30106834        3.63404512        2.62182794
 H         -0.91966353        2.84566157        3.40749365
 H         -0.72686196        4.43753541        2.63994227
 H         -1.58056322        4.48656600        0.20895660
 H          2.74139080       -2.65819341        2.22105833
 H          2.88245113       -1.45894449        3.51696726
 H          1.30749658       -2.20394409        3.14501492
 H          3.86323248        0.08216284        2.03051524
 H          3.99350182        2.93937408       -0.22972901
 H          4.23828863        2.66032707        1.50460592
 H          5.02073159        1.60204489        0.33040609
 H         -1.18127646        3.51749873       -3.29037409
 H         -2.46580040        4.16492634       -2.25031098
 H         -0.86797573        4.91722866       -2.24214303
 N         -2.64825734        0.24267702       -0.05671328
 N         -1.69128712       -1.69001812       -0.15865319
 N         -1.55141169       -0.36592290       -0.20381590
 C         -3.62255643       -0.69818077        0.09992650
 C         -3.00435729       -1.97369333        0.03390649
 C         -4.99916774       -0.58576725        0.29367405
 C         -3.73625332       -3.14892189        0.15631794
 C         -5.71175908       -1.75554336        0.41401423
 C         -5.09289591       -3.01230676        0.34642972
 H         -5.46875157        0.38262134        0.34517259
 H         -3.25933705       -4.11464023        0.10498530
 H         -6.77984668       -1.71387778        0.56532984
 H         -5.70346188       -3.89686389        0.44750836
 H         -0.87771276       -2.29517244       -0.28649809
          57
  -94.8058875030000       4.652285779415328E-003 !mtd1
 RU         0.20756373        0.53337970       -0.25898059
 O          0.85184932       -2.64151211       -1.02631894
 O          3.11889220       -3.27822323       -0.04438861
 O         -0.36912589        1.64958139        1.36678202
 O          0.82251060       -0.85086436        1.13139962
 O          1.98614258        1.55909280       -0.22544206
 O         -0.49915914        1.93378267       -1.58752403
 C          1.43137687       -1.51628843       -1.47850158
 C          3.60144081       -2.26498892       -0.58450753
 C         -0.81986289        2.81123448        1.26365404
 C          1.93516374       -0.77649753        1.69898916
 C          2.90796271        1.24892283        0.55523174
 C         -0.92680325        3.04605629       -1.21615483
 C          0.60981003       -0.57387422       -2.15287664
 C          2.80937776       -1.33226537       -1.30804982
 C          5.08230768       -1.99036830       -0.50166641
 C         -1.14777434        3.50434688        2.57502618
 C         -1.08162021        3.52720001        0.09390011
 C          2.22279242       -1.84913468        2.72705624
 C          2.95507187        0.15827887        1.44700309
 C          4.13100761        2.14824305        0.53444834
 C         -1.34242731        3.99248864       -2.32786535
 H         -0.32253214       -0.95602105       -2.56640312
 H          1.12393331        0.14425886       -2.78803002
 H          1.56985985       -3.14033723       -0.52229842
 H          3.27304549       -0.45915467       -1.73787040
 H          5.54304153       -2.65828649        0.22149469
 H          5.52923738       -2.16570493       -1.47929274
 H          5.26571896       -0.95624480       -0.22339323
 H         -0.86902374        2.86249783        3.40691932
 H         -0.60572249        4.44459018        2.64086983
 H         -2.21407716        3.71213513        2.62126961
 H         -1.48744874        4.52072430        0.20840425
 H          2.86726578       -1.47874834        3.51764462
 H          1.28829225       -2.21489301        3.14512571
 H          2.72014066       -2.67799122        2.22237088
 H          3.85832946        0.05485877        2.03032595
 H          4.01172827        2.90401599       -0.23782000
 H          4.24313325        2.63669503        1.50000449
 H          5.02840102        1.56568673        0.33950744
 H         -0.77616719        4.91789343       -2.25800479
 H         -1.15742050        3.52381349       -3.29057204
 H         -2.40041258        4.22498264       -2.23455377
 N         -2.65206151        0.25999828       -0.05333578
 N         -1.70917861       -1.67967679       -0.15394055
 N         -1.55969992       -0.35656709       -0.19975597
 C         -3.63330935       -0.67370891        0.10326633
 C         -3.02433831       -1.95371483        0.03807686
 C         -5.00923325       -0.55137171        0.29588795
 C         -3.76476254       -3.12360274        0.16033990
 C         -5.73035220       -1.71595667        0.41597259
 C         -5.12052893       -2.97716960        0.34929570
 H         -5.47193596        0.42036139        0.34664320
 H         -3.29476697       -4.09273575        0.10966696
 H         -6.79824573       -1.66655300        0.56627200
 H         -5.73754347       -3.85728499        0.45009867
 H         -0.90006419       -2.29087234       -0.28136260
          57
  -94.8058874982000       4.652262148954285E-003 !md6
 RU         0.20725501        0.53452450       -0.26048320
 O          0.85632286       -2.63847264       -1.03342371
 O          3.12101970       -3.27847108       -0.04715029
 O         -0.37604383        1.64628154        1.36597030
 O          0.81802036       -0.85294073        1.12848597
 O          1.98514693        1.56105710       -0.21810783
 O         -0.49520456        1.93801979       -1.58805373
 C          1.43723819       -1.51188774       -1.48052056
 C          3.60486356       -2.26365038       -0.58294392
 C         -0.82687745        2.80798680        1.26422173
 C          1.92881373       -0.77970083        1.69983063
 C          2.90445429        1.24932939        0.56487216
 C         -0.92345501        3.04962697       -1.21541999
 C          0.61743616       -0.56792182       -2.15504240
 C          2.81460987       -1.32828848       -1.30520100
 C          5.08532066       -1.98824438       -0.49470444
 C         -1.16082677        3.49730119        2.57607570
 C         -1.08360902        3.52720238        0.09531085
 C          2.21371288       -1.85530718        2.72554468
 C          2.94904514        0.15634941        1.45393641
 C          4.12744801        2.14885593        0.54999200
 C         -1.33324216        3.99977210       -2.32616281
 H         -0.31315080       -0.94970441       -2.57284639
 H          1.13341396        0.15199599       -2.78667256
 H          1.57265599       -3.13907703       -0.52911545
 H          3.27965749       -0.45378266       -1.73068993
 H          5.26561367       -0.96206567       -0.18618311
 H          5.54843307       -2.67489565        0.20913732
 H          5.53200554       -2.13300502       -1.47730786
 H         -0.61429741        4.43434639        2.64953369
 H         -2.22626572        3.71044987        2.61574642
 H         -0.89096657        2.85062351        3.40716397
 H         -1.48971072        4.52050231        0.21084069
 H          1.27784278       -2.22584665        3.13630762
 H          2.71721620       -2.68051254        2.22103564
 H          2.85179275       -1.48558824        3.52161063
 H          3.85028335        0.05181029        2.04020410
 H          4.00589783        2.91254709       -0.21408246
 H          4.24328160        2.62690823        1.52026787
 H          5.02387014        1.56803050        0.34544251
 H         -2.39147894        4.23273376       -2.23710050
 H         -0.76669790        4.92458302       -2.25081793
 H         -1.14405923        3.53395122       -3.28944199
 N         -2.65210837        0.25855963       -0.05760456
 N         -1.70782141       -1.68009032       -0.16382765
 N         -1.55962404       -0.35681703       -0.20808519
 C         -3.63198555       -0.67616913        0.10084322
 C         -3.02211517       -1.95559322        0.03219725
 C         -5.00729145       -0.55525289        0.29882851
 C         -3.76109297       -3.12624440        0.15608238
 C         -5.72688211       -1.72055012        0.42081288
 C         -5.11622514       -2.98118286        0.35056330
 H         -5.47062204        0.41602493        0.35244887
 H         -3.29048590       -4.09494245        0.10274735
 H         -6.79417606       -1.67219793        0.57570621
 H         -5.73201581       -3.86192753        0.45322207
 H         -0.89839243       -2.29044105       -0.29295895
          57
  -94.8058874976000       4.652259195172584E-003 !mtd3
 RU         0.20712750        0.53450898       -0.25737268
 O          0.85988251       -2.63996093       -1.02127239
 O          3.13042984       -3.27216061       -0.04339293
 O         -0.37269837        1.65076735        1.36723121
 O          0.82812465       -0.84611758        1.13390809
 O          1.98286926        1.56523229       -0.22774397
 O         -0.50630411        1.93001527       -1.58750373
 C          1.43662889       -1.51400584       -1.47528590
 C          3.60992849       -2.25866829       -0.58557171
 C         -0.83274655        2.80863845        1.26276429
 C          1.94176329       -0.76849389        1.69902878
 C          2.90733247        1.25795944        0.55088827
 C         -0.94322699        3.03908211       -1.21728652
 C          0.61213879       -0.57409342       -2.14971496
 C          2.81446080       -1.32722954       -1.30717032
 C          5.09050110       -1.98115582       -0.50680036
 C         -1.16486815        3.50106602        2.57344520
 C         -1.10160230        3.52058063        0.09217933
 C          2.23416234       -1.83917680        2.72784481
 C          2.95905243        0.16828050        1.44363456
 C          4.12848845        2.15974121        0.52590543
 C         -1.36725757        3.98062991       -2.32999143
 H         -0.31936170       -0.95918704       -2.56243616
 H          1.12405742        0.14459385       -2.78603904
 H          1.57948246       -3.13736332       -0.51840496
 H          3.27584557       -0.45355545       -1.73829637
 H          5.53253714       -2.13606674       -1.49000106
 H          5.27165110       -0.95170761       -0.20999078
 H          5.55747192       -2.66034406        0.20171080
 H         -0.87612897        2.86454388        3.40603136
 H         -0.63407471        4.44793730        2.63548473
 H         -2.23350500        3.69599005        2.62229889
 H         -1.51581628        4.51076999        0.20555649
 H          2.87703449       -1.46522474        3.51813624
 H          1.30124971       -2.20869334        3.14627864
 H          2.73524917       -2.66625298        2.22385160
 H          3.86384621        0.06749688        2.02504798
 H          4.24629705        2.64456137        1.49259206
 H          5.02550849        1.57945769        0.32253160
 H          4.00288031        2.91815744       -0.24274759
 H         -2.42813806        4.20051944       -2.23882463
 H         -0.81221659        4.91270093       -2.25910093
 H         -1.17495734        3.51403457       -3.29227828
 N         -2.65131390        0.25406541       -0.05270042
 N         -1.70416798       -1.68368671       -0.15015106
 N         -1.55743699       -0.36032771       -0.19684448
 C         -3.63084286       -0.68155037        0.10302523
 C         -3.01910142       -1.96033142        0.03993545
 C         -5.00735399       -0.56184569        0.29306536
 C         -3.75736070       -3.13162757        0.16178056
 C         -5.72632670       -1.72779995        0.41260593
 C         -5.11379140       -2.98781641        0.34810369
 H         -5.47209023        0.40898977        0.34227238
 H         -3.28535388       -4.09986211        0.11246935
 H         -6.79463327       -1.68045986        0.56068355
 H         -5.72926139       -3.86912570        0.44794321
 H         -0.89365569       -2.29327259       -0.27607741
          57
  -94.8058874758000       4.652151875126384E-003 !md3
 RU         0.20801944        0.53480414       -0.26136879
 O          0.85319037       -2.63885147       -1.03686095
 O          3.11551826       -3.28202869       -0.04781654
 O         -0.37572187        1.64594367        1.36536461
 O          0.81686510       -0.85370778        1.12744827
 O          1.98658980        1.56010751       -0.21719528
 O         -0.49187737        1.93998384       -1.58847195
 C          1.43589018       -1.51243917       -1.48219579
 C          3.60128351       -2.26726340       -0.58201451
 C         -0.82609820        2.80785942        1.26399346
 C          1.92677176       -0.78072253        1.70063162
 C          2.90436925        1.24839676        0.56759859
 C         -0.91840109        3.05215348       -1.21553019
 C          0.61792480       -0.56678597       -2.15648717
 C          2.81322134       -1.33056503       -1.30490384
 C          5.08188282       -1.99349862       -0.49125849
 C         -1.16269644        3.49572393        2.57592647
 C         -1.08007869        3.52862017        0.09541784
 C          2.21007248       -1.85722000        2.72586118
 C          2.94728312        0.15549394        1.45681215
 C          4.12719207        2.14819165        0.55540196
 C         -1.32473391        4.00397143       -2.32608560
 H         -0.31298886       -0.94672472       -2.57523820
 H          1.13533385        0.15312362       -2.78695507
 H          1.56825380       -3.14047503       -0.53168259
 H          3.27982244       -0.45613947       -1.72885977
 H          5.26241918       -0.96908547       -0.17700285
 H          5.54384658       -2.68409621        0.20945597
 H          5.52936219       -2.13313902       -1.47422750
 H         -2.22947341        3.70233053        2.61622151
 H         -0.88864963        2.85089454        3.40707499
 H         -0.62197751        4.43620406        2.64882830
 H         -1.48540624        4.52219789        0.21128688
 H          2.70754558       -2.68520372        2.21984204
 H          2.85288461       -1.49048200        3.51947420
 H          1.27386862       -2.22299522        3.14009129
 H          3.84746816        0.05109791        2.04471668
 H          5.02417873        1.56754742        0.35283510
 H          4.00717232        2.91186952       -0.20892742
 H          4.24076243        2.62627910        1.52593062
 H         -1.13263215        3.53957428       -3.28947628
 H         -2.38327239        4.23672707       -2.23994743
 H         -0.75847996        4.92868790       -2.24758049
 N         -2.65177851        0.25996453       -0.05723908
 N         -1.70809307       -1.67884401       -0.16615143
 N         -1.55959311       -0.35557152       -0.20935773
 C         -3.63174412       -0.67470599        0.10141379
 C         -3.02220525       -1.95416251        0.03099680
 C         -5.00681209       -0.55374652        0.30100230
 C         -3.76117766       -3.12483659        0.15457019
 C         -5.72642777       -1.71907425        0.42274386
 C         -5.11606649       -2.97974560        0.35067783
 H         -5.46995195        0.41753868        0.35604093
 H         -3.29070085       -4.09352549        0.09985796
 H         -6.79354119       -1.67073246        0.57888949
 H         -5.73190448       -3.86047836        0.45320923
 H         -0.89893629       -2.28937784       -0.29676133
          57
  -94.8058874730000       4.652138091037960E-003 !md2
 RU         0.20768946        0.53645396       -0.25970841
 O          0.86104445       -2.63652744       -1.03298366
 O          3.12597447       -3.27594681       -0.04757333
 O         -0.38034527        1.64641547        1.36626480
 O          0.82162711       -0.84981497        1.12908158
 O          1.98394929        1.56584746       -0.21815330
 O         -0.49700482        1.93818778       -1.58794544
 C          1.44110276       -1.50916650       -1.47933281
 C          3.60927183       -2.26091671       -0.58339751
 C         -0.84093647        2.80423154        1.26409679
 C          1.93207324       -0.77401966        1.70076116
 C          2.90398481        1.25612204        0.56476012
 C         -0.93267547        3.04702992       -1.21563409
 C          0.62066080       -0.56571431       -2.15383445
 C          2.81830459       -1.32491982       -1.30410716
 C          5.08957092       -1.98451842       -0.49540441
 C         -1.18492952        3.48933326        2.57552871
 C         -1.10024663        3.52227419        0.09502443
 C          2.21883141       -1.84859406        2.72706569
 C          2.95047269        0.16392182        1.45465142
 C          4.12590848        2.15709780        0.54852117
 C         -1.34390372        3.99602273       -2.32682635
 H         -0.30936616       -0.94833105       -2.57216011
 H          1.13626415        0.15463003       -2.78530392
 H          1.57765315       -3.13671342       -0.52852992
 H          3.28296105       -0.44994952       -1.72906239
 H          5.53243443       -2.10046114       -1.48342428
 H          5.26785253       -0.96651552       -0.15943549
 H          5.55746275       -2.68798924        0.18835740
 H         -2.25391915        3.68431134        2.61550979
 H         -0.90411854        2.84796461        3.40709945
 H         -0.65446361        4.43565002        2.64792596
 H         -1.51431870        4.51231885        0.21016278
 H          1.28364964       -2.22006984        3.13850019
 H          2.72324877       -2.67352373        2.22298774
 H          2.85671922       -1.47752082        3.52262548
 H          3.85176390        0.06157563        2.04125694
 H          5.02086575        1.57850699        0.33130025
 H          3.99793292        2.92697209       -0.20824174
 H          4.24961639        2.62672022        1.52187453
 H         -0.78372745        4.92439882       -2.24786412
 H         -1.14771735        3.53275827       -3.28993254
 H         -2.40400270        4.22195280       -2.24186425
 N         -2.65142114        0.25427068       -0.05848411
 N         -1.70256992       -1.68227574       -0.16277463
 N         -1.55738302       -0.35871114       -0.20768727
 C         -3.62930248       -0.68267661        0.09954049
 C         -3.01637204       -1.96066634        0.03212370
 C         -5.00509410       -0.56492196        0.29594744
 C         -3.75261966       -3.13304388        0.15574801
 C         -5.72202674       -1.73191036        0.41758571
 C         -5.10831537       -2.99112150        0.34856203
 H         -5.47081883        0.40525615        0.34863586
 H         -3.27953186       -4.10059608        0.10352930
 H         -6.78956021       -1.68605170        0.57158083
 H         -5.72207095       -3.87326922        0.45139398
 H         -0.89172012       -2.29091860       -0.29156085
          57
  -94.8058874679000       4.652112984517852E-003 !mtd2
 RU         0.20897022        0.53527422       -0.26042748
 O          0.86196797       -2.63536513       -1.03469190
 O          3.12760116       -3.26565093       -0.04521564
 O         -0.37668241        1.64408535        1.36717911
 O          0.82199848       -0.85219584        1.12758543
 O          1.98577220        1.56374877       -0.21780869
 O         -0.49699219        1.93809587       -1.58685325
 C          1.43940818       -1.50740148       -1.48280203
 C          3.60887873       -2.24985981       -0.58193293
 C         -0.84061572        2.80075149        1.26626110
 C          1.93309305       -0.77863807        1.69826910
 C          2.90634745        1.25154159        0.56346884
 C         -0.93675435        3.04486516       -1.21304880
 C          0.61720550       -0.56586907       -2.15727121
 C          2.81647177       -1.31951509       -1.30797426
 C          5.08859743       -1.97138511       -0.49280081
 C         -1.18356291        3.48443336        2.57872757
 C         -1.10444030        3.51847040        0.09809773
 C          2.21876022       -1.85401499        2.72394649
 C          2.95300656        0.15744309        1.45114441
 C          4.12806334        2.15276928        0.54946921
 C         -1.35384495        3.99267291       -2.32307783
 H         -0.31347042       -0.94912637       -2.57346780
 H          1.13081378        0.15534003       -2.78928991
 H          1.57999241       -3.13284186       -0.52935457
 H          3.27840353       -0.44432179       -1.73539978
 H          5.54660834       -2.19700161       -1.45505742
 H          5.27159191       -0.92524479       -0.26447776
 H          5.53992920       -2.60465553        0.26656447
 H         -0.66083147        4.43525375        2.64773379
 H         -2.25399283        3.67037482        2.62361985
 H         -0.89363266        2.84618919        3.40957001
 H         -1.52181942        4.50697395        0.21450148
 H          2.71571501       -2.68206569        2.21742705
 H          2.86295030       -1.48622724        3.51598819
 H          1.28351559       -2.21995780        3.14025817
 H          3.85537941        0.05254441        2.03548501
 H          4.01535982        2.90393893       -0.22821785
 H          4.22854464        2.64744850        1.51316855
 H          5.02877503        1.57107863        0.36824822
 H         -0.80270858        4.92610843       -2.24087955
 H         -1.15149490        3.53328826       -3.28676610
 H         -2.41625654        4.20833018       -2.23994310
 N         -2.65022078        0.25551753       -0.05671790
 N         -1.70311342       -1.68173103       -0.16398332
 N         -1.55683556       -0.35819848       -0.20757551
 C         -3.62878768       -0.68077656        0.10093470
 C         -3.01701593       -1.95921746        0.03163242
 C         -5.00431317       -0.56199826        0.29857723
 C         -3.75425560       -3.13106329        0.15438818
 C         -5.72220812       -1.72847762        0.41948677
 C         -5.10967977       -2.98814644        0.34845408
 H         -5.46908494        0.40855242        0.35285815
 H         -3.28211308       -4.09899057        0.10054817
 H         -6.78964290       -1.68183693        0.57393661
 H         -5.72421930       -3.86987764        0.45016362
 H         -0.89279635       -2.29088146       -0.29355592
          57
  -94.8058874617000       4.652082462942816E-003 !mtd2
 RU         0.20819720        0.53443764       -0.26124895
 O          0.85365865       -2.63844624       -1.03681917
 O          3.11666603       -3.27755357       -0.04697700
 O         -0.37495814        1.64509302        1.36601032
 O          0.81591907       -0.85540958        1.12672131
 O          1.98755481        1.55835836       -0.21612783
 O         -0.49085436        1.94046617       -1.58790938
 C          1.43493966       -1.51174149       -1.48308737
 C          3.60134550       -2.26249904       -0.58188243
 C         -0.82568641        2.80691438        1.26498354
 C          1.92619080       -0.78428682        1.69938277
 C          2.90543445        1.24480390        0.56782691
 C         -0.91761516        3.05238200       -1.21442230
 C          0.61599711       -0.56706218       -2.15736753
 C          2.81228676       -1.32821056       -1.30659931
 C          5.08182716       -1.98826196       -0.49177628
 C         -1.16218658        3.49431146        2.57718948
 C         -1.07975952        3.52809332        0.09671353
 C          2.20841822       -1.86130313        2.72433624
 C          2.94796068        0.15057361        1.45545043
 C          4.12832903        2.14448491        0.55737718
 C         -1.32325438        4.00493111       -2.32461523
 H         -0.31513363       -0.94755553       -2.57511456
 H          1.13246535        0.15294663       -2.78846840
 H          1.56967384       -3.13888297       -0.53156945
 H          3.27748620       -0.45374491       -1.73197971
 H          5.53588924       -2.64394383        0.24666059
 H          5.53583816       -2.18331122       -1.46247122
 H          5.26546657       -0.94952113       -0.23177342
 H         -0.89350985        2.84673978        3.40796136
 H         -0.61642686        4.43168447        2.65293512
 H         -2.22786780        3.70677454        2.61519677
 H         -1.48521711        4.52156744        0.21300410
 H          2.84889191       -1.49435815        3.51976029
 H          1.27174409       -2.22870092        3.13605985
 H          2.70824018       -2.68808434        2.21866504
 H          3.84856352        0.04420925        2.04229001
 H          4.22936404        2.63575135        1.52278829
 H          5.02820048        1.56205475        0.37416423
 H          4.01685305        2.89830725       -0.21796203
 H         -1.13269608        3.54024781       -3.28817538
 H         -2.38127798        4.23961929       -2.23759485
 H         -0.75523047        4.92860847       -2.24654422
 N         -2.65187499        0.26091591       -0.05724993
 N         -1.70883585       -1.67818093       -0.16676268
 N         -1.55990815       -0.35489496       -0.20960741
 C         -3.63214019       -0.67348128        0.10120986
 C         -3.02302522       -1.95311973        0.03042769
 C         -5.00716147       -0.55211462        0.30084781
 C         -3.76241485       -3.12357380        0.15358729
 C         -5.72718991       -1.71723368        0.42218255
 C         -5.11726519       -2.97808699        0.34969276
 H         -5.46995972        0.41931043        0.35626934
 H         -3.29227936       -4.09241163        0.09855202
 H         -6.79428184       -1.66856879        0.57837612
 H         -5.73340714       -3.85864626        0.45188659
 H         -0.89982496       -2.28891237       -0.29717963
          57
  -94.8058874335000       4.651943641822556E-003 !mtd8
 RU         0.20818634        0.53757577       -0.25789407
 O          0.87415441       -2.63288622       -1.02630010
 O          3.14495288       -3.25927706       -0.04581490
 O         -0.38213219        1.64715746        1.36751725
 O          0.83189403       -0.84255104        1.13266097
 O          1.98002613        1.57479275       -0.22276343
 O         -0.51085788        1.93133461       -1.58687296
 C          1.44780955       -1.50412444       -1.47728601
 C          3.62199776       -2.24298760       -0.58496868
 C         -0.85999690        2.79796211        1.26432941
 C          1.94464036       -0.76272754        1.69924962
 C          2.90522370        1.26828618        0.55524681
 C         -0.96633852        3.03250858       -1.21540572
 C          0.62127727       -0.56597753       -2.15157855
 C          2.82466610       -1.31285320       -1.30619475
 C          5.10148350       -1.96075852       -0.50301239
 C         -1.20585487        3.48232605        2.57567934
 C         -1.13724000        3.50800361        0.09462511
 C          2.23902602       -1.83472924        2.72607669
 C          2.95955111        0.17718028        1.44617388
 C          4.12399217        2.17335983        0.53252157
 C         -1.40085788        3.97020774       -2.32732449
 H         -0.30815773       -0.95357461       -2.56659623
 H          1.13166370        0.15606008       -2.78531021
 H          1.59471977       -3.12871024       -0.52318245
 H          3.28383851       -0.43678461       -1.73480277
 H          5.56920823       -2.63897892        0.20592535
 H          5.54598320       -2.11359827       -1.48543083
 H          5.27878766       -0.93095604       -0.20515570
 H         -2.27932525        3.64813264        2.62728916
 H         -0.89829043        2.85399479        3.40774267
 H         -0.70083216        4.44322498        2.63599128
 H         -1.56783668        4.49105409        0.20897226
 H          2.88363600       -1.46207952        3.51547978
 H          1.30692062       -2.20454873        3.14594411
 H          2.73874325       -2.66131866        2.21995339
 H          3.86427031        0.07789052        2.02795183
 H          4.23760583        2.65974576        1.49894052
 H          5.02321711        1.59532771        0.33256148
 H          3.99844940        2.93055965       -0.23733385
 H         -0.86391835        4.91226960       -2.24986150
 H         -1.19433433        3.51071324       -3.29007839
 H         -2.46624420        4.16973025       -2.24169179
 N         -2.64923147        0.24515319       -0.05737520
 N         -1.69377006       -1.68860143       -0.15316154
 N         -1.55271175       -0.36471297       -0.20125367
 C         -3.62461250       -0.69450625        0.09982223
 C         -3.00739009       -1.97069929        0.03792459
 C         -5.00149580       -0.58050234        0.29065555
 C         -3.74042334       -3.14502007        0.16209658
 C         -5.71525027       -1.74940443        0.41262235
 C         -5.09728639       -3.00683139        0.34948505
 H         -5.47043818        0.38836789        0.33872127
 H         -3.26416773       -4.11123386        0.11411957
 H         -6.78359157       -1.70648658        0.56177386
 H         -5.70872624       -3.89063462        0.45184205
 H         -0.88069292       -2.29476767       -0.27898062
          57
  -94.8058873988000       4.651772828520355E-003 !mtd3
 RU         0.20773419        0.53439667       -0.25941753
 O          0.85724009       -2.63834596       -1.03054398
 O          3.12437237       -3.27176771       -0.04583691
 O         -0.37462239        1.64638783        1.36719972
 O          0.81969655       -0.85306433        1.12907016
 O          1.98593014        1.56050130       -0.21854247
 O         -0.49567980        1.93732840       -1.58706621
 C          1.43544198       -1.51152832       -1.48047833
 C          3.60575110       -2.25678580       -0.58386006
 C         -0.82948479        2.80653991        1.26518644
 C          1.93172620       -0.78125578        1.69815062
 C          2.90646050        1.24775218        0.56257571
 C         -0.92659158        3.04791521       -1.21439018
 C          0.61336624       -0.56967621       -2.15482761
 C          2.81293417       -1.32516375       -1.30789031
 C          5.08612909       -1.98039503       -0.49893483
 C         -1.16637431        3.49448901        2.57700301
 C         -1.08853452        3.52487363        0.09631310
 C          2.21707276       -1.85650262        2.72408933
 C          2.95258473        0.15358435        1.45015169
 C          4.12934654        2.14737470        0.54726896
 C         -1.33813065        3.99717132       -2.32523950
 H         -0.31796850       -0.95263247       -2.56985816
 H          1.12713981        0.15011224       -2.78835578
 H          1.57525644       -3.13639985       -0.52592081
 H          3.27527722       -0.45072985       -1.73642690
 H          5.27039939       -0.93712786       -0.25849760
 H          5.54077263       -2.62281726        0.25072507
 H          5.53939664       -2.19393521       -1.46615167
 H         -0.88290016        2.85412542        3.40844626
 H         -0.63427540        4.44017334        2.64537325
 H         -2.23491315        3.69105976        2.62144202
 H         -1.49774721        4.51689506        0.21180180
 H          1.28153947       -2.22601303        3.13652109
 H          2.71901586       -2.68232618        2.21898263
 H          2.85685418       -1.48704518        3.51893034
 H          3.85528924        0.04758598        2.03380499
 H          4.23952672        2.63211894        1.51491546
 H          5.02724260        1.56573299        0.35195664
 H          4.01131536        2.90609867       -0.22229628
 H         -1.14345741        3.53357751       -3.28849980
 H         -2.39802230        4.22371889       -2.23910706
 H         -0.77731648        4.92520370       -2.24703549
 N         -2.65212975        0.25857100       -0.05706362
 N         -1.70707515       -1.67990151       -0.15993624
 N         -1.55920921       -0.35657804       -0.20513338
 C         -3.63203955       -0.67638150        0.10038270
 C         -3.02162986       -1.95562402        0.03387141
 C         -5.00780210       -0.55577659        0.29526335
 C         -3.76042897       -3.12645414        0.15694285
 C         -5.72728270       -1.72126968        0.41630633
 C         -5.11605278       -2.98172991        0.34827129
 H         -5.47159855        0.41536853        0.34713881
 H         -3.28932814       -4.09500680        0.10526534
 H         -6.79495787       -1.67320405        0.56864187
 H         -5.73179769       -3.86261434        0.45005572
 H         -0.89736049       -2.29018338       -0.28764216
          57
  -94.8058873984000       4.651770859562780E-003 !mtd3
 RU         0.20725578        0.53466858       -0.25725868
 O          0.85863058       -2.64015896       -1.02178263
 O          3.12882182       -3.27390651       -0.04409545
 O         -0.37289220        1.65088120        1.36727915
 O          0.82805294       -0.84607252        1.13400026
 O          1.98315939        1.56508568       -0.22747229
 O         -0.50549419        1.93059063       -1.58731048
 C          1.43598355       -1.51435341       -1.47542800
 C          3.60880033       -2.26042471       -0.58581839
 C         -0.83264772        2.80887775        1.26286319
 C          1.94167796       -0.76857896        1.69920115
 C          2.90759799        1.25768330        0.55113726
 C         -0.94147201        3.04004065       -1.21717592
 C          0.61193520       -0.57381793       -2.14958002
 C          2.81384955       -1.32833118       -1.30717774
 C          5.08936609       -1.98304607       -0.50620532
 C         -1.16574008        3.50092193        2.57351157
 C         -1.10031264        3.52134034        0.09232642
 C          2.23389287       -1.83929747        2.72802001
 C          2.95900895        0.16818465        1.44410834
 C          4.12932579        2.15867541        0.52536375
 C         -1.36342474        3.98238598       -2.32997792
 H         -0.31975404       -0.95833507       -2.56242898
 H          1.12421562        0.14479721       -2.78569947
 H          1.57784454       -3.13794942       -0.51880492
 H          3.27576807       -0.45472580       -1.73786929
 H          5.53062142       -2.12761877       -1.49127932
 H          5.26992678       -0.95644046       -0.19922129
 H          5.55738825       -2.66862555        0.19541572
 H         -2.23419694        3.69712536        2.62102693
 H         -0.87887517        2.86358753        3.40611708
 H         -0.63388763        4.44711587        2.63683475
 H         -1.51395825        4.51176613        0.20569638
 H          2.87750276       -1.46579932        3.51785986
 H          1.30101447       -2.20806432        3.14705415
 H          2.73402113       -2.66679302        2.22387219
 H          3.86368261        0.06740615        2.02572385
 H          4.24990680        2.64123202        1.49281966
 H          5.02536723        1.57809056        0.31844851
 H          4.00255122        2.91879294       -0.24141662
 H         -1.17296670        3.51485677       -3.29217801
 H         -2.42355601        4.20558396       -2.23833315
 H         -0.80544685        4.91277014       -2.25974737
 N         -2.65156451        0.25445014       -0.05303814
 N         -1.70427808       -1.68326487       -0.14932284
 N         -1.55756981       -0.35996038       -0.19651287
 C         -3.63108994       -0.68115365        0.10258851
 C         -3.01926565       -1.95993737        0.04023242
 C         -5.00773937       -0.56151714        0.29184108
 C         -3.75749883       -3.13125741        0.16214216
 C         -5.72666276       -1.72746997        0.41147385
 C         -5.11400930       -2.98748747        0.34771272
 H         -5.47255770        0.40931394        0.34040817
 H         -3.28531389       -4.09944579        0.11362845
 H         -6.79502202       -1.68019272        0.55918553
 H         -5.72943231       -3.86875869        0.44804634
 H         -0.89380842       -2.29295177       -0.27506019
          57
  -94.8058873868000       4.651713759106379E-003 !mtd6
 RU         0.20769233        0.53598073       -0.26003726
 O          0.86177551       -2.63671918       -1.03312550
 O          3.12719908       -3.27544786       -0.04801048
 O         -0.37922066        1.64665222        1.36587021
 O          0.82206993       -0.84962178        1.12923508
 O          1.98356790        1.56604983       -0.21895813
 O         -0.49898099        1.93670312       -1.58827446
 C          1.44152773       -1.50933073       -1.47976399
 C          3.60992983       -2.25984331       -0.58321280
 C         -0.83892002        2.80482382        1.26354859
 C          1.93262157       -0.77341629        1.70066266
 C          2.90370011        1.25684532        0.56404137
 C         -0.93563041        3.04523729       -1.21617222
 C          0.62064635       -0.56608224       -2.15405634
 C          2.81860816       -1.32437024       -1.30424763
 C          5.09004604       -1.98246423       -0.49489498
 C         -1.17938196        3.49161481        2.57503270
 C         -1.10066098        3.52172339        0.09432831
 C          2.22011695       -1.84800758        2.72675119
 C          2.95055180        0.16496940        1.45432957
 C          4.12524155        2.15832168        0.54752668
 C         -1.35138660        3.99210021       -2.32748731
 H         -0.30930096       -0.94896236       -2.57231501
 H          1.13588564        0.15468207       -2.78534364
 H          1.57856571       -3.13674599       -0.52884987
 H          3.28290279       -0.44907697       -1.72894030
 H          5.53248477       -2.09073420       -1.48395188
 H          5.26702262       -0.96656259       -0.15187572
 H          5.55928815       -2.68983246        0.18390640
 H         -2.24875366        3.68373242        2.61891532
 H         -0.89363567        2.85261104        3.40674477
 H         -0.65126693        4.43952140        2.64346713
 H         -1.51476636        4.51176592        0.20935839
 H          2.72392409       -2.67301605        2.22219551
 H          2.85879781       -1.47706984        3.52177384
 H          1.28520365       -2.21935261        3.13893507
 H          3.85185959        0.06318357        2.04101459
 H          3.99938630        2.92458934       -0.21325399
 H          4.24499046        2.63278066        1.51905519
 H          5.02139442        1.57935439        0.33644482
 H         -1.15261311        3.52980048       -3.29053097
 H         -2.41279319        4.21204885       -2.24276253
 H         -0.79647096        4.92358854       -2.24844260
 N         -2.65094213        0.25394025       -0.05736567
 N         -1.70282765       -1.68291994       -0.16267866
 N         -1.55718789       -0.35937744       -0.20721808
 C         -3.62908222       -0.68269012        0.10087951
 C         -3.01666408       -1.96089125        0.03277142
 C         -5.00470878       -0.56439930        0.29811918
 C         -3.75336172       -3.13297774        0.15650664
 C         -5.72206607       -1.73111228        0.41989960
 C         -5.10888572       -2.99054228        0.35022610
 H         -5.46997185        0.40597734        0.35127299
 H         -3.28078084       -4.10074134        0.10361082
 H         -6.78955028       -1.68485586        0.57411970
 H         -5.72302057       -3.87247196        0.45265979
 H         -0.89218148       -2.29170671       -0.29186499
          57
  -94.8058873572000       4.651568057828838E-003 !mtd8
 RU         0.20809204        0.53641192       -0.26116097
 O          0.86494718       -2.63429798       -1.03866396
 O          3.12858192       -3.27266316       -0.04881437
 O         -0.38389519        1.64323732        1.36553115
 O          0.81846814       -0.85224442        1.12682369
 O          1.98386028        1.56635993       -0.21261441
 O         -0.49346370        1.94071866       -1.58833638
 C          1.44499421       -1.50578168       -1.48206881
 C          3.61186113       -2.25601096       -0.58152599
 C         -0.84606600        2.80051287        1.26443930
 C          1.92745346       -0.77748334        1.70145058
 C          2.90189503        1.25513658        0.57206776
 C         -0.93090269        3.04853924       -1.21498627
 C          0.62508943       -0.56183551       -2.15653306
 C          2.82156808       -1.32021260       -1.30325722
 C          5.09158926       -1.97782339       -0.48940610
 C         -1.19551456        3.48217536        2.57622567
 C         -1.10285929        3.52075941        0.09615221
 C          2.21182230       -1.85406104        2.72631716
 C          2.94628417        0.16114858        1.45987576
 C          4.12370214        2.15634578        0.56082957
 C         -1.33958675        3.99948865       -2.32544916
 H         -0.30393558       -0.94434260       -2.57717398
 H          1.14127875        0.16018080       -2.78559974
 H          1.58090898       -3.13472463       -0.53362042
 H          3.28612996       -0.44394370       -1.72564490
 H          5.26789811       -0.95816971       -0.15754479
 H          5.55778448       -2.67790977        0.19897007
 H          5.53800729       -2.09798056       -1.47534828
 H         -0.91412761        2.84055052        3.40739602
 H         -0.66905650        4.43048929        2.65136785
 H         -2.26538472        3.67277790        2.61409841
 H         -1.51850179        4.51003807        0.21220295
 H          2.84470726       -1.48336185        3.52608984
 H          1.27550648       -2.22902572        3.13199490
 H          2.72097644       -2.67628995        2.22263038
 H          3.84605595        0.05771891        2.04861170
 H          5.02012846        1.57776614        0.34981108
 H          3.99964940        2.92498091       -0.19785209
 H          4.24164740        2.62772194        1.53406686
 H         -2.40082070        4.22180761       -2.24500933
 H         -0.78276870        4.92939487       -2.24115295
 H         -1.13738253        3.53952951       -3.28890009
 N         -2.65048276        0.25377438       -0.05958150
 N         -1.70230195       -1.68269493       -0.17165707
 N         -1.55698284       -0.35900318       -0.21352346
 C         -3.62800135       -0.68337106        0.09928867
 C         -3.01553612       -1.96131311        0.02682695
 C         -5.00301524       -0.56572158        0.30110743
 C         -3.75168505       -3.13378063        0.15022480
 C         -5.71977121       -1.73280204        0.42285415
 C         -5.10661312       -2.99197842        0.34851558
 H         -5.46824807        0.40447006        0.35781333
 H         -3.27911340       -4.10135269        0.09383909
 H         -6.78674260       -1.68704398        0.58072294
 H         -5.72027683       -3.87422470        0.45104436
 H         -0.89153949       -2.29097872       -0.30256226
          57
  -94.8058873517000       4.651540985384894E-003 !mtd1
 RU         0.20749720        0.53555337       -0.25858876
 O          0.86059584       -2.63838083       -1.02727383
 O          3.12835494       -3.27433162       -0.04590940
 O         -0.37587148        1.64914344        1.36658741
 O          0.82562785       -0.84740896        1.13163999
 O          1.98329426        1.56599413       -0.22386147
 O         -0.50319415        1.93330803       -1.58782163
 C          1.43895982       -1.51169900       -1.47744261
 C          3.60965480       -2.25980252       -0.58447434
 C         -0.83649238        2.80685860        1.26314753
 C          1.93773078       -0.77018112        1.69989739
 C          2.90573437        1.25798136        0.55686658
 C         -0.94061953        3.04189181       -1.21676898
 C          0.61632030       -0.56994685       -2.15165386
 C          2.81644630       -1.32609949       -1.30568389
 C          5.08989497       -1.98195262       -0.50002192
 C         -1.17301212        3.49642329        2.57420088
 C         -1.10244757        3.52096046        0.09318289
 C          2.22786336       -1.84262859        2.72747820
 C          2.95507567        0.16763871        1.44892302
 C          4.12776703        2.15867754        0.53455887
 C         -1.36090194        3.98582250       -2.32887403
 H         -0.31446814       -0.95383156       -2.56711375
 H          1.12992506        0.14973910       -2.78549362
 H          1.57881359       -3.13730004       -0.52385589
 H          3.27947265       -0.45162924       -1.73343477
 H          5.55972487       -2.68346025        0.18443033
 H          5.53104449       -2.09964561       -1.48860701
 H          5.26782543       -0.96305140       -0.16662027
 H         -0.64658686        4.44558234        2.63808796
 H         -2.24260356        3.68645673        2.62182911
 H         -0.88271589        2.86014598        3.40642769
 H         -1.51721610        4.51082891        0.20731244
 H          2.87001477       -1.47059801        3.51918482
 H          1.29411385       -2.21194708        3.14409471
 H          2.72878795       -2.66939913        2.22292226
 H          3.85814999        0.06673069        2.03303208
 H          5.02176202        1.57950314        0.31487309
 H          3.99714159        2.92732646       -0.22300745
 H          4.25528534        2.62982377        1.50667310
 H         -0.80117305        4.91510260       -2.25775171
 H         -1.17099613        3.51880788       -3.29143048
 H         -2.42061002        4.21097094       -2.23726400
 N         -2.65106693        0.25378375       -0.05425009
 N         -1.70297081       -1.68327942       -0.15593829
 N         -1.55708482       -0.35979673       -0.20124571
 C         -3.62969938       -0.68260737        0.10243067
 C         -3.01731117       -1.96093635        0.03658642
 C         -5.00584644       -0.56401824        0.29579481
 C         -3.75451162       -3.13285646        0.15883971
 C         -5.72374008       -1.73057307        0.41592884
 C         -5.11056578       -2.99012755        0.34857051
 H         -5.47111908        0.40644846        0.34714682
 H         -3.28192776       -4.10070641        0.10762467
 H         -6.79166770       -1.68408417        0.56696211
 H         -5.72514658       -3.87192091        0.44947609
 H         -0.89227061       -2.29229515       -0.28367788
          57
  -94.8058873401000       4.651483887820146E-003 !md6
 RU         0.20781274        0.53706721       -0.25981144
 O          0.86580816       -2.63486722       -1.03457160
 O          3.13142537       -3.27223346       -0.04894201
 O         -0.38280011        1.64613512        1.36588192
 O          0.82244860       -0.84902054        1.12886141
 O          1.98279987        1.56854056       -0.21647207
 O         -0.49931223        1.93737479       -1.58825947
 C          1.44470521       -1.50652332       -1.47993971
 C          3.61348598       -2.25589833       -0.58337090
 C         -0.84706165        2.80246706        1.26345568
 C          1.93280257       -0.77288532        1.70073059
 C          2.90283812        1.25921425        0.56658090
 C         -0.94029186        3.04423718       -1.21623672
 C          0.62329744       -0.56363262       -2.15406168
 C          2.82153026       -1.32045535       -1.30374538
 C          5.09327820       -1.97707769       -0.49416348
 C         -1.19231732        3.48721254        2.57475668
 C         -1.10964081        3.51911772        0.09426053
 C          2.22054180       -1.84863149        2.72552860
 C          2.95016403        0.16644306        1.45578898
 C          4.12386160        2.16141173        0.55135350
 C         -1.35663428        3.99059029       -2.32776440
 H         -0.30602602       -0.94713936       -2.57314011
 H          1.13818705        0.15810924       -2.78450843
 H          1.58294380       -3.13484377       -0.53075460
 H          3.28517942       -0.44438743       -1.72754491
 H          5.56339658       -2.68625820        0.18214800
 H          5.53581459       -2.08110618       -1.48362726
 H          5.26892263       -0.96218908       -0.14741138
 H         -0.66612102        4.43601830        2.64558298
 H         -2.26214346        3.67733919        2.61596025
 H         -0.90754883        2.84790294        3.40656258
 H         -1.52770060        4.50749960        0.20924243
 H          1.28589929       -2.21822812        3.13989603
 H          2.72118348       -2.67444825        2.21908687
 H          2.86214987       -1.47970791        3.51911354
 H          3.85136128        0.06469806        2.04264486
 H          3.99788471        2.92829515       -0.20878586
 H          4.24290583        2.63505995        1.52337154
 H          5.02043468        1.58314638        0.34013600
 H         -2.41899754        4.20675450       -2.24537570
 H         -0.80515732        4.92394319       -2.24666583
 H         -1.15398296        3.52975421       -3.29070363
 N         -2.65068009        0.25161975       -0.05792905
 N         -1.70016593       -1.68397947       -0.16472611
 N         -1.55619753       -0.36022330       -0.20858645
 C         -3.62755091       -0.68633373        0.10031427
 C         -3.01353649       -1.96371162        0.03125322
 C         -5.00321039       -0.56989727        0.29842737
 C         -3.74867390       -3.13680951        0.15475784
 C         -5.71899901       -1.73758776        0.42007029
 C         -5.10425997       -2.99620186        0.34935364
 H         -5.46967632        0.39985650        0.35242661
 H         -3.27487725       -4.10393544        0.10109652
 H         -6.78643384       -1.69277192        0.57505101
 H         -5.71720447       -3.87896583        0.45172733
 H         -0.88880913       -2.29174792       -0.29427160
          57
  -94.8058872600000       4.651089638239485E-003 !mtd5
 RU         0.20902026        0.53493671       -0.26192110
 O          0.86139293       -2.63502381       -1.03994882
 O          3.12496831       -3.26878168       -0.04788969
 O         -0.37914115        1.64145925        1.36635783
 O          0.81831389       -0.85498051        1.12527673
 O          1.98584266        1.56308227       -0.21315329
 O         -0.49249350        1.94092426       -1.58735755
 C          1.44036984       -1.50665506       -1.48493821
 C          3.60766413       -2.25185500       -0.58117098
 C         -0.83937509        2.79970778        1.26646271
 C          1.92828978       -0.78290701        1.69836688
 C          2.90395510        1.25005353        0.57072161
 C         -0.92861366        3.04879496       -1.21263206
 C          0.61996170       -0.56350955       -2.15940942
 C          2.81713436       -1.31968717       -1.30690969
 C          5.08729640       -1.97412317       -0.48833787
 C         -1.18438990        3.48169648        2.57926978
 C         -1.09747876        3.52067835        0.09901592
 C          2.21178651       -1.86075551        2.72207891
 C          2.94855778        0.15401988        1.45607852
 C          4.12463148        2.15274738        0.56320841
 C         -1.33863746        4.00057018       -2.32189721
 H         -0.31021690       -0.94558309       -2.57780737
 H          1.13517894        0.15835705       -2.78938266
 H          1.57817381       -3.13392500       -0.53425474
 H          3.28033355       -0.44376758       -1.73148635
 H          5.54705024       -2.19592172       -1.45064607
 H          5.26993423       -0.92891046       -0.25546217
 H          5.53706681       -2.61049478        0.26938481
 H         -0.90086674        2.83997296        3.40964387
 H         -0.65729056        4.42977800        2.65277419
 H         -2.25405877        3.67278695        2.62034209
 H         -1.51137448        4.51054765        0.21625220
 H          2.85219889       -1.49416156        3.51770121
 H          1.27558837       -2.22950802        3.13367238
 H          2.71215127       -2.68648917        2.21522470
 H          3.84925725        0.04823414        2.04282916
 H          4.01511777        2.90376400       -0.21511392
 H          4.21889466        2.64770854        1.52744491
 H          5.02714227        1.57227114        0.38716443
 H         -1.14252441        3.53918935       -3.28592338
 H         -2.39854466        4.22731199       -2.23680443
 H         -0.77758929        4.92823154       -2.24076133
 N         -2.65023652        0.25680945       -0.06066008
 N         -1.70437499       -1.68100135       -0.16858990
 N         -1.55738130       -0.35756786       -0.21273672
 C         -3.62905243       -0.67885064        0.09905492
 C         -3.01811450       -1.95767385        0.02936610
 C         -5.00412084       -0.55914387        0.29925125
 C         -3.75578545       -3.12899905        0.15448122
 C         -5.72243479       -1.72511911        0.42246584
 C         -5.11072361       -2.98517366        0.35126216
 H         -5.46822650        0.41173262        0.35364824
 H         -3.28434564       -4.09725949        0.10043326
 H         -6.78952378       -1.67776435        0.57908535
 H         -5.72554718       -3.86647761        0.45497727
 H         -0.89449317       -2.29057263       -0.29870248
          57
  -94.8058872595000       4.651087177316687E-003 !mtd8
 RU         0.20741517        0.53725367       -0.26064114
 O          0.86407158       -2.63447787       -1.03823664
 O          3.12814821       -3.27446811       -0.05050480
 O         -0.38365749        1.64536927        1.36550495
 O          0.81807309       -0.85204785        1.12660176
 O          1.98350879        1.56665668       -0.21204733
 O         -0.49475340        1.94085497       -1.58821661
 C          1.44426171       -1.50597273       -1.48155895
 C          3.61143376       -2.25758009       -0.58282698
 C         -0.84304962        2.80374890        1.26400860
 C          1.92785650       -0.77891881        1.69994412
 C          2.90167204        1.25488626        0.57221817
 C         -0.93170172        3.04907362       -1.21548619
 C          0.62429120       -0.56175157       -2.15556417
 C          2.82097573       -1.32097510       -1.30331072
 C          5.09135410       -1.98019746       -0.49163244
 C         -1.18789650        3.48799682        2.57568980
 C         -1.10082182        3.52306331        0.09539335
 C          2.21255039       -1.85715885        2.72295761
 C          2.94672413        0.15969898        1.45858914
 C          4.12353743        2.15600536        0.56145282
 C         -1.34257896        3.99862167       -2.32633545
 H         -0.30484207       -0.94416087       -2.57606244
 H          1.14043131        0.16026764       -2.78467467
 H          1.58013641       -3.13552278       -0.53407137
 H          3.28563132       -0.44470773       -1.72558281
 H          5.53706673       -2.10021227       -1.47791667
 H          5.26844576       -0.96078706       -0.15943756
 H          5.55760859       -2.68082642        0.19614832
 H         -0.90798924        2.84599466        3.40707192
 H         -0.65715335        4.43406765        2.64916281
 H         -2.25684268        3.68339639        2.61498257
 H         -1.51492381        4.51303449        0.21103916
 H          2.71495113       -2.68157113        2.21601856
 H          2.85155733       -1.49017229        3.51954388
 H          1.27665693       -2.22796530        3.13338098
 H          3.84709722        0.05534680        2.04623680
 H          4.24710864        2.61990264        1.53753915
 H          5.01851442        1.57862660        0.34104823
 H          3.99580837        2.93017524       -0.19095299
 H         -2.40322109        4.22260353       -2.24283044
 H         -0.78414869        4.92787750       -2.24540175
 H         -1.14409240        3.53673069       -3.28964666
 N         -2.65197306        0.25378630       -0.06018338
 N         -1.70178342       -1.68185943       -0.16888107
 N         -1.55772093       -0.35809794       -0.21236397
 C         -3.62870534       -0.68414791        0.09914181
 C         -3.01486598       -1.96155087        0.02896898
 C         -5.00405853       -0.56775092        0.29942681
 C         -3.74976968       -3.13467518        0.15350497
 C         -5.71961403       -1.73546074        0.42224280
 C         -5.10501625       -2.99408646        0.35042246
 H         -5.47044722        0.40198512        0.35435018
 H         -3.27600421       -4.10177001        0.09899895
 H         -6.78678326       -1.69067188        0.57908028
 H         -5.71778306       -3.87684954        0.45387197
 H         -0.89066038       -2.28980811       -0.29905775
          57
  -94.8058872494000       4.651037467864216E-003 !mtd8
 RU         0.20769052        0.53686320       -0.25681320
 O          0.87300424       -2.63464678       -1.02235409
 O          3.14517879       -3.26085875       -0.04428589
 O         -0.38126215        1.64825884        1.36785980
 O          0.83345710       -0.84199391        1.13410248
 O          1.97942310        1.57435265       -0.22529577
 O         -0.51171966        1.92941386       -1.58682227
 C          1.44641464       -1.50643856       -1.47501736
 C          3.62166162       -2.24521888       -0.58505147
 C         -0.85799374        2.79940194        1.26374413
 C          1.94697255       -0.76132064        1.69900839
 C          2.90579758        1.26871679        0.55164226
 C         -0.96436148        3.03206276       -1.21621569
 C          0.61934784       -0.56884036       -2.14944442
 C          2.82353167       -1.31538234       -1.30581728
 C          5.10122514       -1.96265675       -0.50494249
 C         -1.20318866        3.48523187        2.57451783
 C         -1.13412718        3.50897576        0.09345333
 C          2.24285182       -1.83163114        2.72715886
 C          2.96138940        0.17856596        1.44362892
 C          4.12517132        2.17286331        0.52487942
 C         -1.39659646        3.96994576       -2.32886058
 H         -0.31040206       -0.95685473       -2.56340666
 H          1.12929483        0.15236566       -2.78448780
 H          1.59385837       -3.13023264       -0.51959656
 H          3.28241190       -0.43984757       -1.73582061
 H          5.57216235       -2.64975056        0.19323492
 H          5.54267041       -2.10051678       -1.49087511
 H          5.27789055       -0.93688980       -0.19288346
 H         -0.90337918        2.85378022        3.40704198
 H         -0.69030766        4.44182958        2.63735947
 H         -2.27536266        3.66003476        2.62267114
 H         -1.56296574        4.49288132        0.20706389
 H          2.88693899       -1.45710105        3.51612704
 H          1.31133284       -2.20235085        3.14752335
 H          2.74384476       -2.65805584        2.22206370
 H          3.86689492        0.07998250        2.02433181
 H          3.99396204        2.93518136       -0.23894853
 H          4.24820118        2.65238171        1.49352804
 H          5.02179685        1.59503242        0.31269458
 H         -2.46215737        4.16941107       -2.24522093
 H         -0.85984914        4.91202175       -2.25030175
 H         -1.18837312        3.51048962       -3.29126772
 N         -2.64931952        0.24567164       -0.05476620
 N         -1.69548840       -1.68884998       -0.15111345
 N         -1.55323823       -0.36507541       -0.19819384
 C         -3.62568341       -0.69321645        0.10090217
 C         -3.00959076       -1.96993707        0.03854556
 C         -5.00264429       -0.57801465        0.29038642
 C         -3.74396574       -3.14362876        0.16064939
 C         -5.71772789       -1.74631425        0.41030201
 C         -5.10092969       -3.00427596        0.34650417
 H         -5.47061901        0.39129899        0.33898675
 H         -3.26869859       -4.11030292        0.11214862
 H         -6.78619648       -1.70248462        0.55828131
 H         -5.71338732       -3.88757936        0.44708567
 H         -0.88284737       -2.29564498       -0.27656461
          57
  -94.8058872484000       4.651032546145071E-003 !md8
 RU         0.20733104        0.53463400       -0.25977810
 O          0.85727061       -2.63806723       -1.03347059
 O          3.12327162       -3.27578215       -0.04866694
 O         -0.37667601        1.64635148        1.36644570
 O          0.81850071       -0.85381055        1.12809514
 O          1.98534984        1.56097091       -0.21655488
 O         -0.49434236        1.93810090       -1.58777207
 C          1.43691010       -1.51105974       -1.48108673
 C          3.60579415       -2.26020779       -0.58438493
 C         -0.82925911        2.80736699        1.26422597
 C          1.92968914       -0.78175852        1.69887832
 C          2.90455054        1.24890401        0.56645096
 C         -0.92408771        3.04923076       -1.21540440
 C          0.61609499       -0.56770453       -2.15503771
 C          2.81425786       -1.32608254       -1.30670800
 C          5.08610787       -1.98393124       -0.49734883
 C         -1.16472355        3.49638650        2.57586210
 C         -1.08614387        3.52633763        0.09523911
 C          2.21497009       -1.85906076        2.72268091
 C          2.94976059        0.15466800        1.45393534
 C          4.12628255        2.15016353        0.55433808
 C         -1.33367098        3.99900367       -2.32652266
 H         -0.31482749       -0.94979869       -2.57180548
 H          1.13111511        0.15248504       -2.78713594
 H          1.57451076       -3.13805673       -0.52976682
 H          3.27798051       -0.45111231       -1.73268532
 H          5.53520329       -2.15311379       -1.47505643
 H          5.26731921       -0.95104646       -0.21303623
 H          5.54648171       -2.65503583        0.22308987
 H         -0.61068714        4.42876038        2.65390905
 H         -2.22848695        3.71851169        2.61076440
 H         -0.90395738        2.84604259        3.40698974
 H         -1.49358813        4.51910583        0.21058992
 H          2.85715721       -1.49222878        3.51677215
 H          1.27953030       -2.22731727        3.13643995
 H          2.71412365       -2.68523526        2.21533728
 H          3.85120242        0.04955733        2.03973771
 H          5.02599310        1.56936432        0.36512128
 H          4.01081418        2.90645972       -0.21799508
 H          4.23093532        2.63809714        1.52103428
 H         -2.39259413        4.22959277       -2.23940019
 H         -0.76928683        4.92500244       -2.24969645
 H         -1.14168416        3.53395671       -3.28962249
 N         -2.65233337        0.25826219       -0.05941885
 N         -1.70704653       -1.68015308       -0.16138791
 N         -1.55943390       -0.35685070       -0.20773409
 C         -3.63197154       -0.67670100        0.09949289
 C         -3.02140134       -1.95591231        0.03369716
 C         -5.00757515       -0.55610609        0.29548154
 C         -3.75989023       -3.12672620        0.15875955
 C         -5.72673799       -1.72158278        0.41847633
 C         -5.11534676       -2.98201405        0.35127340
 H         -5.47145236        0.41502881        0.34682897
 H         -3.28868571       -4.09526306        0.10774345
 H         -6.79426533       -1.67352532        0.57183874
 H         -5.73082827       -3.86288793        0.45471831
 H         -0.89729184       -2.29033237       -0.28918795
          57
  -94.8058872389000       4.650985790247805E-003 !gc
 RU         0.20868370        0.53393750       -0.26242047
 O          0.85373182       -2.63845651       -1.03918792
 O          3.11603711       -3.27828803       -0.04780537
 O         -0.37550256        1.64357601        1.36515770
 O          0.81477813       -0.85674369        1.12545770
 O          1.98769201        1.55827753       -0.21401792
 O         -0.48842943        1.94128832       -1.58870166
 C          1.43553549       -1.51152380       -1.48425814
 C          3.60110416       -2.26278057       -0.58142009
 C         -0.82626247        2.80543200        1.26454082
 C          1.92420825       -0.78567810        1.69984851
 C          2.90390480        1.24527528        0.57210764
 C         -0.91450388        3.05330904       -1.21480056
 C          0.61726282       -0.56649654       -2.15885578
 C          2.81266428       -1.32802512       -1.30624016
 C          5.08141877       -1.98818037       -0.48955032
 C         -1.16521058        3.49142605        2.57686299
 C         -1.07836433        3.52780490        0.09657374
 C          2.20543091       -1.86368897        2.72401892
 C          2.94563743        0.15021595        1.45873237
 C          4.12568809        2.14652597        0.56562172
 C         -1.31728610        4.00742266       -2.32468390
 H         -0.31366166       -0.94664598       -2.57736601
 H          1.13426798        0.15382082       -2.78916004
 H          1.56902103       -3.13895831       -0.53310436
 H          3.27824491       -0.45318212       -1.73044745
 H          5.53579841       -2.17693826       -1.46129055
 H          5.26410081       -0.95083432       -0.22327170
 H          5.53578593       -2.64776693        0.24521054
 H         -0.62553475        4.43236559        2.65170946
 H         -2.23224736        3.69690287        2.61584873
 H         -0.89182332        2.84580131        3.40760740
 H         -1.48359483        4.52132775        0.21320615
 H          2.84618127       -1.49798645        3.51977002
 H          1.26841495       -2.23056933        3.13537909
 H          2.70450165       -2.69052595        2.21771901
 H          3.84515564        0.04420527        2.04730375
 H          5.02662876        1.56567609        0.38263288
 H          4.01451586        2.90185344       -0.20829328
 H          4.22441845        2.63581368        1.53227974
 H         -0.74801540        4.93018732       -2.24480372
 H         -1.12583317        3.54341119       -3.28840832
 H         -2.37512445        4.24353131       -2.23900698
 N         -2.65117451        0.26145541       -0.05776097
 N         -1.70938261       -1.67813467       -0.16961171
 N         -1.55971649       -0.35491483       -0.21166560
 C         -3.63172160       -0.67245108        0.10155787
 C         -3.02346200       -1.95241736        0.02917404
 C         -5.00640048       -0.55030854        0.30319242
 C         -3.76348596       -3.12246192        0.15243561
 C         -5.72703588       -1.71503302        0.42461477
 C         -5.11800137       -2.97623160        0.35031345
 H         -5.46846172        0.42141695        0.35963797
 H         -3.29405912       -4.09157768        0.09622538
 H         -6.79392387       -1.66579546        0.58207339
 H         -5.73458547       -3.85644424        0.45272199
 H         -0.90069097       -2.28914280       -0.30064964
          57
  -94.8058872162000       4.650874070187911E-003 !gc
 RU         0.20850867        0.53380061       -0.26226380
 O          0.85323471       -2.63852261       -1.03905634
 O          3.11550959       -3.27842594       -0.04753263
 O         -0.37526226        1.64356111        1.36539195
 O          0.81435328       -0.85718371        1.12541893
 O          1.98780817        1.55768620       -0.21409412
 O         -0.48799243        1.94152954       -1.58842755
 C          1.43513063       -1.51169244       -1.48422561
 C          3.60070868       -2.26318506       -0.58157765
 C         -0.82480936        2.80589492        1.26488361
 C          1.92377504       -0.78628393        1.69978939
 C          2.90403021        1.24434463        0.57190249
 C         -0.91311088        3.05388706       -1.21442602
 C          0.61695963       -0.56656302       -2.15880258
 C          2.81232699       -1.32840127       -1.30640396
 C          5.08107411       -1.98880353       -0.48991886
 C         -1.16343098        3.49188530        2.57726846
 C         -1.07621142        3.52859398        0.09697658
 C          2.20464840       -1.86417986        2.72419008
 C          2.94544343        0.14936423        1.45863476
 C          4.12627901        2.14494136        0.56494422
 C         -1.31551311        4.00830006       -2.32420202
 H         -0.31402865       -0.94659629       -2.57727289
 H          1.13405811        0.15360031       -2.78920168
 H          1.56858783       -3.13925496       -0.53327934
 H          3.27796082       -0.45367139       -1.73078791
 H          5.26415267       -0.95088426       -0.22618953
 H          5.53503790       -2.64680809        0.24650737
 H          5.53557732       -2.18021101       -1.46109454
 H         -0.62279654        4.43222912        2.65241740
 H         -2.23027320        3.69846001        2.61610978
 H         -0.89080224        2.84581097        3.40791946
 H         -1.48048524        4.52250218        0.21367815
 H          1.26748023       -2.23127216        3.13507573
 H          2.70418667       -2.69091643        2.21816813
 H          2.84489701       -1.49827910        3.52027099
 H          3.84494020        0.04308206        2.04718823
 H          5.02700439        1.56348097        0.38283538
 H          4.01575760        2.89964167       -0.20967921
 H          4.22492772        2.63507986        1.53117276
 H         -0.74471010        4.93019291       -2.24521559
 H         -1.12578618        3.54371112       -3.28797122
 H         -2.37285522        4.24617223       -2.23759666
 N         -2.65146801        0.26192100       -0.05862277
 N         -1.70984936       -1.67778793       -0.16953304
 N         -1.56007144       -0.35459475       -0.21220026
 C         -3.63218963       -0.67184324        0.10068988
 C         -3.02402078       -1.95188181        0.02900839
 C         -5.00686228       -0.54952114        0.30209926
 C         -3.76408150       -3.12182814        0.15297199
 C         -5.72754256       -1.71414643        0.42427829
 C         -5.11857677       -2.97540654        0.35085933
 H         -5.46888865        0.42223561        0.35816995
 H         -3.29471791       -4.09099898        0.09722682
 H         -6.79440478       -1.66475416        0.58180675
 H         -5.73520301       -3.85554857        0.45373338
 H         -0.90131067       -2.28902207       -0.30044769
          57
  -94.8058872145000       4.650865703583388E-003 !mtd6
 RU         0.20767580        0.53719120       -0.25774798
 O          0.86704331       -2.63563189       -1.02684200
 O          3.13536114       -3.26935978       -0.04582008
 O         -0.37989523        1.64910060        1.36705902
 O          0.83049472       -0.84364329        1.13252718
 O          1.98089461        1.57208417       -0.22450032
 O         -0.50852809        1.93171345       -1.58742897
 C          1.44397623       -1.50799542       -1.47650579
 C          3.61553187       -2.25408207       -0.58400036
 C         -0.85002593        2.80296173        1.26327724
 C          1.94319414       -0.76407126        1.69922438
 C          2.90553973        1.26564417        0.55418774
 C         -0.95537360        3.03665976       -1.21666234
 C          0.62017569       -0.56726416       -2.15069242
 C          2.82121853       -1.32074126       -1.30448652
 C          5.09549248       -1.97480529       -0.49948834
 C         -1.19185577        3.49022480        2.57417288
 C         -1.12214327        3.51438413        0.09312278
 C          2.23631709       -1.83489636        2.72764401
 C          2.95854975        0.17537982        1.44618155
 C          4.12612843        2.16823575        0.52904342
 C         -1.38248263        3.97708099       -2.32913816
 H         -0.30976701       -0.95247240       -2.56681707
 H          1.13294866        0.15357120       -2.78390595
 H          1.58596137       -3.13397123       -0.52383557
 H          3.28329046       -0.44560431       -1.73188208
 H          5.53657000       -2.09050841       -1.48832974
 H          5.27246763       -0.95625444       -0.16451359
 H          5.56615335       -2.67690012        0.18378705
 H         -0.89591255        2.85676115        3.40656641
 H         -0.67345813        4.44383261        2.63746838
 H         -2.26301165        3.67120283        2.62204518
 H         -1.54553070        4.50062593        0.20695202
 H          1.30386377       -2.20387117        3.14754106
 H          2.73596368       -2.66223541        2.22296892
 H          2.88061440       -1.46167154        3.51687397
 H          3.86281841        0.07620281        2.02872645
 H          3.99388571        2.93479093       -0.23034469
 H          4.25311743        2.64212953        1.49990206
 H          5.02106394        1.59007824        0.31056227
 H         -1.18410829        3.51334754       -3.29156093
 H         -2.44508351        4.18962278       -2.24079158
 H         -0.83399698        4.91278819       -2.25516616
 N         -2.64994164        0.24839226       -0.05414955
 N         -1.69763913       -1.68666105       -0.15472034
 N         -1.55455064       -0.36291148       -0.20036224
 C         -3.62666733       -0.69002519        0.10210544
 C         -3.01151426       -1.96706633        0.03704325
 C         -5.00317592       -0.57426114        0.29453150
 C         -3.74630334       -3.14049857        0.15925623
 C         -5.71868415       -1.74229435        0.41453921
 C         -5.10279354       -3.00056645        0.34802983
 H         -5.47050832        0.39524521        0.34533860
 H         -3.27165450       -4.10737649        0.10861135
 H         -6.78681960       -1.69802060        0.56479759
 H         -5.71557967       -3.88361763        0.44876446
 H         -0.88569129       -2.29401769       -0.28240980
          57
  -94.8058872138000       4.650862258527655E-003 !mtd6
 RU         0.20753094        0.53688539       -0.25939483
 O          0.86495365       -2.63535639       -1.03301765
 O          3.13072527       -3.27344106       -0.04841797
 O         -0.38236825        1.64651286        1.36614920
 O          0.82305410       -0.84843341        1.12965295
 O          1.98245449        1.56855758       -0.21759714
 O         -0.49981296        1.93692953       -1.58799729
 C          1.44407443       -1.50742866       -1.47910268
 C          3.61296789       -2.25753046       -0.58346355
 C         -0.84580952        2.80316606        1.26360620
 C          1.93373053       -0.77184598        1.70080691
 C          2.90320959        1.25941845        0.56467250
 C         -0.93941785        3.04438175       -1.21613966
 C          0.62268882       -0.56448272       -2.15323680
 C          2.82103759       -1.32183023       -1.30355099
 C          5.09297737       -1.97952487       -0.49535651
 C         -1.19074871        3.48823170        2.57482452
 C         -1.10791073        3.51980356        0.09429620
 C          2.22200391       -1.84658125        2.72652679
 C          2.95105996        0.16718731        1.45448957
 C          4.12473412        2.16090193        0.54723271
 C         -1.35485377        3.99103390       -2.32775620
 H         -0.30681184       -0.94793780       -2.57198180
 H          1.13761326        0.15686775       -2.78411764
 H          1.58213750       -3.13542674       -0.52932801
 H          3.28488344       -0.44611117       -1.72784986
 H          5.53432519       -2.08046812       -1.48564351
 H          5.26932672       -0.96580865       -0.14552739
 H          5.56367832       -2.69088442        0.17823671
 H         -0.90353463        2.85017848        3.40675479
 H         -0.66671188        4.43831752        2.64425177
 H         -2.26098425        3.67585064        2.61726686
 H         -1.52499159        4.50861910        0.20910992
 H          1.28746901       -2.21717727        3.14024591
 H          2.72432965       -2.67202397        2.22118929
 H          2.86228063       -1.47616496        3.52050446
 H          3.85270738        0.06562092        2.04069606
 H          5.01957609        1.58273709        0.32835625
 H          3.99542601        2.93112224       -0.20895675
 H          4.24965557        2.63001159        1.52066722
 H         -1.15696300        3.52801541       -3.29063628
 H         -2.41590238        4.21245725       -2.24265523
 H         -0.79863850        4.92183516       -2.24948724
 N         -2.65092683        0.25176198       -0.05810901
 N         -1.70063560       -1.68405412       -0.16289597
 N         -1.55642975       -0.36036531       -0.20749302
 C         -3.62809366       -0.68593268        0.09983536
 C         -3.01423854       -1.96346127        0.03208570
 C         -5.00392482       -0.56913887        0.29653524
 C         -3.74968373       -3.13634940        0.15566092
 C         -5.72003677       -1.73663261        0.41816228
 C         -5.10543682       -2.99539117        0.34885607
 H         -5.47027794        0.40072875        0.34943444
 H         -3.27601057       -4.10359362        0.10304231
 H         -6.78762543       -1.69154098        0.57200080
 H         -5.71863199       -3.87798824        0.45116742
 H         -0.88933261       -2.29201949       -0.29179627
          57
  -94.8058871706000       4.650649653772551E-003 !md4
 RU         0.20805075        0.53298509       -0.26072177
 O          0.84853102       -2.64165487       -1.03200883
 O          3.11211278       -3.28205566       -0.04438199
 O         -0.36956166        1.64722848        1.36605170
 O          0.81875141       -0.85405461        1.12872795
 O          1.98770915        1.55666274       -0.22257421
 O         -0.49347035        1.93714275       -1.58806622
 C          1.43059590       -1.51644850       -1.48104369
 C          3.59734461       -2.26873802       -0.58200959
 C         -0.81663780        2.81037376        1.26419260
 C          1.92991358       -0.78089579        1.69941061
 C          2.90701190        1.24527354        0.56057881
 C         -0.91616715        3.05089334       -1.21544145
 C          0.61175594       -0.57186264       -2.15567190
 C          2.80843424       -1.33448838       -1.30698548
 C          5.07825163       -1.99590415       -0.49434792
 C         -1.14655122        3.50149316        2.57610634
 C         -1.07222965        3.52994100        0.09524007
 C          2.21401081       -1.85495157        2.72695079
 C          2.95097607        0.15367451        1.45133476
 C          4.13029671        2.14436417        0.54463176
 C         -1.32378527        4.00198750       -2.32615947
 H         -0.32038282       -0.95199627       -2.57149331
 H          1.12817453        0.14640072       -2.78881099
 H          1.56449416       -3.14195530       -0.52658847
 H          3.27426903       -0.46140398       -1.73451167
 H          5.52910146       -2.18000390       -1.46859170
 H          5.26255122       -0.96000466       -0.22348237
 H          5.53460961       -2.65923415        0.23578995
 H         -2.21158920        3.71654082        2.61773381
 H         -0.87623128        2.85513012        3.40729314
 H         -0.59831440        4.43775673        2.64766737
 H         -1.47423885        4.52490532        0.21079059
 H          1.27833276       -2.21747799        3.14521029
 H          2.70795220       -2.68545298        2.22158979
 H          2.86021332       -1.48740236        3.51743009
 H          3.85252318        0.04924283        2.03709090
 H          5.02880868        1.56148353        0.35609229
 H          4.01528714        2.89868835       -0.22970907
 H          4.23681776        2.63483389        1.50983048
 H         -2.38048044        4.24091241       -2.23467085
 H         -0.75191205        4.92371547       -2.25322015
 H         -1.13954518        3.53413002       -3.28940962
 N         -2.65165644        0.26276892       -0.05378216
 N         -1.71159882       -1.67787787       -0.16149147
 N         -1.56052412       -0.35486958       -0.20462404
 C         -3.63365632       -0.66999345        0.10357251
 C         -3.02654891       -1.95063565        0.03378942
 C         -5.00878861       -0.54631519        0.30098405
 C         -3.76810082       -3.11985076        0.15573145
 C         -5.73098905       -1.71022648        0.42098322
 C         -5.12305092       -2.97209205        0.34945803
 H         -5.47004695        0.42589084        0.35553720
 H         -3.29953432       -4.08948489        0.10136431
 H         -6.79829213       -1.65977991        0.57515502
 H         -5.74087053       -3.85162299        0.45037245
 H         -0.90347712       -2.28990120       -0.29137139
          57
  -94.8058871483000       4.650539910222616E-003 !mtd8
 RU         0.20798478        0.53501153       -0.26153300
 O          0.85458163       -2.63706365       -1.03930154
 O          3.11651185       -3.27770421       -0.04781118
 O         -0.37774949        1.64388257        1.36602560
 O          0.81373192       -0.85622327        1.12591944
 O          1.98721153        1.55899368       -0.21248061
 O         -0.48797609        1.94305761       -1.58766018
 C          1.43659344       -1.51003374       -1.48387875
 C          3.60194669       -2.26225860       -0.58126466
 C         -0.82821145        2.80586204        1.26563793
 C          1.92362159       -0.78647783        1.69946081
 C          2.90444553        1.24386896        0.57158545
 C         -0.91407448        3.05503145       -1.21360985
 C          0.61856744       -0.56458125       -2.15815126
 C          2.81376084       -1.32692533       -1.30560097
 C          5.08254054       -1.98905035       -0.49026476
 C         -1.16831736        3.49110769        2.57803660
 C         -1.07899038        3.52895593        0.09783356
 C          2.20410618       -1.86453151        2.72378422
 C          2.94602942        0.14816764        1.45746158
 C          4.12785749        2.14284711        0.56309534
 C         -1.31609387        4.00967378       -2.32333457
 H         -0.31211382       -0.94455220       -2.57736478
 H          1.13588230        0.15597986       -2.78791739
 H          1.56988646       -3.13812556       -0.53375397
 H          3.27955344       -0.45210987       -1.72959406
 H          5.26701798       -0.94965621       -0.23361500
 H          5.53524149       -2.64289248        0.25068008
 H          5.53729401       -2.18789208       -1.45985787
 H         -0.63074851        4.43316543        2.65282469
 H         -2.23578213        3.69432756        2.61715239
 H         -0.89349210        2.84610471        3.40877538
 H         -1.48409482        4.52251602        0.21459616
 H          1.26682559       -2.23093169        3.13505209
 H          2.70288749       -2.69160579        2.21755334
 H          2.84494759       -1.49905294        3.51958784
 H          3.84621391        0.04049483        2.04466849
 H          4.22831568        2.63288278        1.52920793
 H          5.02757583        1.56012434        0.37994298
 H          4.01736432        2.89769831       -0.21137281
 H         -0.74583358        4.93184134       -2.24343645
 H         -1.12525067        3.54557265       -3.28712175
 H         -2.37363674        4.24696889       -2.23760413
 N         -2.65249362        0.26086298       -0.05977951
 N         -1.70843886       -1.67769576       -0.16986498
 N         -1.56025041       -0.35433736       -0.21268436
 C         -3.63213725       -0.67410066        0.09921738
 C         -3.02234098       -1.95339052        0.02807931
 C         -5.00707094       -0.55356529        0.29998179
 C         -3.76087699       -3.12429276        0.15209761
 C         -5.72624305       -1.71911734        0.42231450
 C         -5.11560311       -2.97961317        0.34956885
 H         -5.47043673        0.41756735        0.35560994
 H         -3.29015808       -4.09283363        0.09693143
 H         -6.79325094       -1.67108951        0.57940569
 H         -5.73110112       -3.86054294        0.45259047
 H         -0.89919420       -2.28807227       -0.30064179
          57
  -94.8058871098000       4.650350448729893E-003 !mtd3
 RU         0.20851310        0.53379780       -0.26094021
 O          0.85281123       -2.63905724       -1.03400861
 O          3.11681212       -3.27526302       -0.04480804
 O         -0.37211286        1.64517662        1.36672665
 O          0.81849340       -0.85446503        1.12762698
 O          1.98775414        1.55809469       -0.21956045
 O         -0.49288806        1.93895163       -1.58728526
 C          1.43319323       -1.51280134       -1.48260003
 C          3.60074143       -2.26097270       -0.58196209
 C         -0.82470016        2.80629711        1.26594982
 C          1.92948626       -0.78237227        1.69868430
 C          2.90707098        1.24520776        0.56298487
 C         -0.92084015        3.05032752       -1.21348762
 C          0.61325577       -0.56920038       -2.15709164
 C          2.81075111       -1.32858427       -1.30804396
 C          5.08122688       -1.98647451       -0.49339056
 C         -1.16037789        3.49365890        2.57830676
 C         -1.08173736        3.52638733        0.09763042
 C          2.21298917       -1.85745993        2.72531612
 C          2.95106308        0.15197876        1.45175931
 C          4.12999013        2.14483449        0.54942328
 C         -1.33003660        4.00163792       -2.32346216
 H         -0.31846474       -0.95025289       -2.57298131
 H          1.12872138        0.15012825       -2.78977842
 H          1.56956055       -3.13819819       -0.52844877
 H          3.27508973       -0.45473543       -1.73560254
 H          5.26662049       -0.94202966       -0.25912430
 H          5.53211230       -2.62504847        0.26181835
 H          5.53746330       -2.20726179       -1.45760157
 H         -0.62204141        4.43560937        2.64989738
 H         -2.22763986        3.69744105        2.62067308
 H         -0.88303519        2.84979509        3.40912486
 H         -1.48868110        4.51923392        0.21413933
 H          2.85511056       -1.48923708        3.51881506
 H          1.27687583       -2.22353791        3.13948714
 H          2.71139599       -2.68548557        2.22030557
 H          3.85267882        0.04614539        2.03710767
 H          5.03063406        1.56146564        0.37330447
 H          4.02051360        2.89331671       -0.23136918
 H          4.22781235        2.64304891        1.51162763
 H         -1.13838378        3.53759658       -3.28710939
 H         -2.38884592        4.23266005       -2.23598113
 H         -0.76519120        4.92725835       -2.24560224
 N         -2.65150245        0.26103312       -0.05665533
 N         -1.70884715       -1.67843235       -0.16288375
 N         -1.55955510       -0.35525396       -0.20699435
 C         -3.63228951       -0.67296470        0.10138490
 C         -3.02343005       -1.95282435        0.03266257
 C         -5.00757189       -0.55098155        0.29862737
 C         -3.76332143       -3.12294451        0.15578359
 C         -5.72815957       -1.71580725        0.41973468
 C         -5.11847964       -2.97687011        0.34946842
 H         -5.47025627        0.42059569        0.35226321
 H         -3.29342449       -4.09198428        0.10241561
 H         -6.79552527       -1.66662418        0.57388116
 H         -5.73500391       -3.85719364        0.45138929
 H         -0.89995091       -2.28951642       -0.29236009
          57
  -94.8058870794000       4.650200853427282E-003 !md2
 RU         0.20783453        0.53682280       -0.25988893
 O          0.86252219       -2.63591366       -1.03412390
 O          3.12764228       -3.27452682       -0.04847574
 O         -0.38086150        1.64677435        1.36586092
 O          0.82118134       -0.84972862        1.12889684
 O          1.98401152        1.56631667       -0.21682209
 O         -0.49702843        1.93835832       -1.58823217
 C          1.44217000       -1.50816132       -1.47995347
 C          3.61055388       -2.25909561       -0.58388539
 C         -0.84256325        2.80414735        1.26356200
 C          1.93118986       -0.77397384        1.70159190
 C          2.90346367        1.25654877        0.56673232
 C         -0.93492905        3.04641013       -1.21615232
 C          0.62135174       -0.56467337       -2.15403430
 C          2.81919874       -1.32324451       -1.30438108
 C          5.09079117       -1.98234893       -0.49636066
 C         -1.18597041        3.48970235        2.57492300
 C         -1.10331758        3.52154680        0.09440683
 C          2.21705713       -1.84927068        2.72738749
 C          2.94940313        0.16437077        1.45673112
 C          4.12571007        2.15708398        0.55107951
 C         -1.34901255        3.99382928       -2.32761202
 H         -0.30852883       -0.94744129       -2.57256676
 H          1.13670189        0.15622838       -2.78508085
 H          1.57940609       -3.13622327       -0.53023133
 H          3.28340197       -0.44777370       -1.72880263
 H          5.53394513       -2.10313585       -1.48371290
 H          5.26911677       -0.96278124       -0.16526984
 H          5.55845213       -2.68274062        0.19070904
 H         -0.90895991        2.84668581        3.40650644
 H         -0.65135452        4.43362911        2.64864753
 H         -2.25411670        3.68947716        2.61347056
 H         -1.51901711        4.51091887        0.20946343
 H          1.28201225       -2.21309730        3.14589287
 H          2.71129198       -2.67869829        2.22058127
 H          2.86353662       -1.48240530        3.51792380
 H          3.85033071        0.06223574        2.04390990
 H          5.01994101        1.57844589        0.33076410
 H          3.99702152        2.92902510       -0.20348844
 H          4.25136070        2.62387723        1.52554698
 H         -0.80031015        4.92847474       -2.24273542
 H         -1.14170616        3.53509552       -3.29058856
 H         -2.41230945        4.20706490       -2.24895201
 N         -2.65137207        0.25356445       -0.05862857
 N         -1.70151243       -1.68243949       -0.16356807
 N         -1.55704129       -0.35878543       -0.20828670
 C         -3.62868244       -0.68393868        0.09966660
 C         -3.01506575       -1.96157818        0.03189403
 C         -5.00443901       -0.56696862        0.29679439
 C         -3.75058154       -3.13437741        0.15584789
 C         -5.72063493       -1.73437064        0.41884711
 C         -5.10623555       -2.99323042        0.34953102
 H         -5.47068689        0.40294643        0.34975609
 H         -3.27700069       -4.10166190        0.10312548
 H         -6.78816253       -1.68913141        0.57306080
 H         -5.71950795       -3.87573897        0.45213954
 H         -0.89045214       -2.29076143       -0.29244798
          57
  -94.8058870661000       4.650135407021857E-003 !mtd4
 RU         0.20919645        0.53450107       -0.26145273
 O          0.85593815       -2.63772831       -1.03587532
 O          3.11870529       -3.27311003       -0.04432591
 O         -0.37224952        1.64578833        1.36596570
 O          0.82192965       -0.85203788        1.12758998
 O          1.98671903        1.56182180       -0.22131960
 O         -0.49728630        1.93694911       -1.58801965
 C          1.43606889       -1.51083389       -1.48315943
 C          3.60280896       -2.25808523       -0.58000095
 C         -0.83044056        2.80468942        1.26476927
 C          1.93285753       -0.77765796        1.69850215
 C          2.90674732        1.25082979        0.56109174
 C         -0.93246613        3.04567102       -1.21462543
 C          0.61626318       -0.56737399       -2.15792199
 C          2.81335642       -1.32587735       -1.30684911
 C          5.08300479       -1.98288061       -0.48877023
 C         -1.16617091        3.49201174        2.57718630
 C         -1.09406358        3.52203473        0.09628415
 C          2.21808749       -1.85157760        2.72586659
 C          2.95279189        0.15818567        1.45057280
 C          4.12861652        2.15187042        0.54624819
 C         -1.35107625        3.99257242       -2.32484016
 H         -0.31491278       -0.94859306       -2.57486745
 H          1.13184846        0.15283334       -2.78950264
 H          1.57244241       -3.13654439       -0.52946061
 H          3.27771184       -0.45157038       -1.73345180
 H          5.54119648       -2.20375364       -1.45203628
 H          5.26752609       -0.93832678       -0.25432207
 H          5.53267039       -2.62111891        0.26745352
 H         -0.87562680        2.85420432        3.40816043
 H         -0.63975135        4.44106576        2.64255419
 H         -2.23576144        3.68191852        2.62557458
 H         -1.50681247        4.51251524        0.21242821
 H          2.71254321       -2.68165915        2.22030659
 H          2.86413461       -1.48354599        3.51624713
 H          1.28277645       -2.21490326        3.14425478
 H          3.85483144        0.05434186        2.03563025
 H          5.02822653        1.57041865        0.35857711
 H          4.01308116        2.90620980       -0.22799311
 H          4.23347466        2.64231899        1.51164312
 H         -0.79881730        4.92555330       -2.24510084
 H         -1.15155908        3.53170900       -3.28842524
 H         -2.41310853        4.20935960       -2.23944571
 N         -2.64959955        0.25795229       -0.05199709
 N         -1.70594231       -1.68059713       -0.16573191
 N         -1.55753606       -0.35725557       -0.20630782
 C         -3.62944542       -0.67707608        0.10540285
 C         -3.01996913       -1.95635989        0.03163115
 C         -5.00434613       -0.55650035        0.30620993
 C         -3.75894597       -3.12728427        0.15258745
 C         -5.72398765       -1.72209642        0.42536533
 C         -5.11376278       -2.98259625        0.34964686
 H         -5.46740547        0.41466605        0.36398158
 H         -3.28862351       -4.09588456        0.09508413
 H         -6.79101167       -1.67403802        0.58219815
 H         -5.72960796       -3.86357084        0.45002155
 H         -0.89686220       -2.29093098       -0.29789585
          57
  -94.8058870468000       4.650040437513562E-003 !md8
 RU         0.20820048        0.53432482       -0.26078685
 O          0.85656732       -2.63945377       -1.03255275
 O          3.12203576       -3.27807816       -0.04758669
 O         -0.37433545        1.64713354        1.36523647
 O          0.82136290       -0.85174256        1.12857184
 O          1.98520786        1.56248148       -0.22100379
 O         -0.49836158        1.93511800       -1.58896740
 C          1.43669466       -1.51286615       -1.48057958
 C          3.60511363       -2.26318414       -0.58395231
 C         -0.82842181        2.80752465        1.26270257
 C          1.93202400       -0.77616472        1.69992483
 C          2.90409431        1.25394943        0.56374981
 C         -0.93050983        3.04546236       -1.21703170
 C          0.61604877       -0.56952808       -2.15496638
 C          2.81406117       -1.32850520       -1.30622364
 C          5.08537742       -1.98657671       -0.49628241
 C         -1.16046816        3.49819993        2.57431958
 C         -1.08995230        3.52421460        0.09334000
 C          2.21887967       -1.85101887        2.72589726
 C          2.95021044        0.16205685        1.45407042
 C          4.12479007        2.15659007        0.54967168
 C         -1.34640336        3.99225916       -2.32834286
 H         -0.31476023       -0.95182471       -2.57180767
 H          1.13128467        0.15014100       -2.78748264
 H          1.57351801       -3.13945222       -0.52834832
 H          3.27846002       -0.45383473       -1.73209545
 H          5.55148078       -2.68168703        0.19718811
 H          5.53001555       -2.11615920       -1.48187236
 H          5.26398900       -0.96439427       -0.17362043
 H         -2.22621326        3.70953647        2.61617822
 H         -0.88747530        2.85333556        3.40578899
 H         -0.61549034        4.43642648        2.64512040
 H         -1.49927995        4.51625611        0.20830477
 H          2.86052601       -1.48163612        3.51923852
 H          1.28392983       -2.21964144        3.14043647
 H          2.71909847       -2.67764587        2.22038599
 H          3.85113317        0.06029011        2.04132412
 H          4.23398548        2.64049762        1.51784019
 H          5.02398293        1.57732372        0.35317129
 H          4.00488363        2.91578247       -0.21912781
 H         -2.40540702        4.22096323       -2.23734766
 H         -0.78353233        4.91951675       -2.25565680
 H         -1.15738473        3.52570764       -3.29129914
 N         -2.65075260        0.25744724       -0.05605285
 N         -1.70612209       -1.68115222       -0.16041007
 N         -1.55811307       -0.35788700       -0.20562688
 C         -3.63057036       -0.67734695        0.10274893
 C         -3.02045704       -1.95668099        0.03524638
 C         -5.00599240       -0.55648101        0.29987158
 C         -3.75928296       -3.12737482        0.15950844
 C         -5.72547662       -1.72184231        0.42211397
 C         -5.11456751       -2.98240400        0.35306653
 H         -5.46948751        0.41476640        0.35253214
 H         -3.28846714       -4.09602205        0.10703189
 H         -6.79289168       -1.67359087        0.57619760
 H         -5.73030476       -3.86318092        0.45583491
 H         -0.89665435       -2.29150798       -0.28948722
          57
  -94.8058870405000       4.650009437535608E-003 !md4
 RU         0.20922188        0.53637913       -0.26078406
 O          0.86545288       -2.63322084       -1.03784721
 O          3.13034848       -3.26364618       -0.04724412
 O         -0.38128551        1.64236901        1.36701152
 O          0.82027414       -0.85257245        1.12664329
 O          1.98546338        1.56558961       -0.21304503
 O         -0.49432105        1.94078366       -1.58681152
 C          1.44263998       -1.50435475       -1.48395353
 C          3.61155338       -2.24669974       -0.58186418
 C         -0.84888733        2.79760901        1.26660724
 C          1.93062653       -0.77993260        1.69891682
 C          2.90496484        1.25240267        0.56912024
 C         -0.93657483        3.04639268       -1.21253526
 C          0.62062194       -0.56249348       -2.15819225
 C          2.81936050       -1.31572261       -1.30727185
 C          5.09113553       -1.96782165       -0.49134534
 C         -1.19984018        3.47726325        2.57904269
 C         -1.11020591        3.51700418        0.09891157
 C          2.21502159       -1.85699099        2.72318949
 C          2.95071648        0.15674196        1.45490645
 C          4.12594137        2.15467834        0.55919489
 C         -1.35022624        3.99601845       -2.32229012
 H         -0.30938769       -0.94580759       -2.57584631
 H          1.13450565        0.15975772       -2.78878828
 H          1.58340189       -3.13082458       -0.53233413
 H          3.28114841       -0.43957936       -1.73288196
 H          5.55008974       -2.19457316       -1.45289721
 H          5.27365357       -0.92137767       -0.26409284
 H          5.54173064       -2.60029193        0.26914425
 H         -0.68386810        4.43153678        2.65091356
 H         -2.27167791        3.65577941        2.62102595
 H         -0.90816602        2.83975949        3.40984336
 H         -1.53043534        4.50424845        0.21572492
 H          2.71531297       -2.68294907        2.21660335
 H          2.85584580       -1.48964733        3.51814241
 H          1.27916843       -2.22565804        3.13564970
 H          3.85219727        0.05105442        2.04047409
 H          4.01868455        2.90101338       -0.22394076
 H          4.21727195        2.65572628        1.52059872
 H          5.02895773        1.57310521        0.38962389
 H         -1.13987452        3.54041918       -3.28606927
 H         -2.41408870        4.20687252       -2.24533153
 H         -0.80361979        4.93152018       -2.23365274
 N         -2.65018520        0.25398049       -0.05978553
 N         -1.70070179       -1.68208794       -0.16752560
 N         -1.55609045       -0.35837457       -0.21115156
 C         -3.62743293       -0.68354032        0.09870620
 C         -3.01408310       -1.96121006        0.02910046
 C         -5.00294653       -0.56651909        0.29748311
 C         -3.74968066       -3.13399310        0.15274491
 C         -5.71921385       -1.73390568        0.41923437
 C         -5.10510444       -2.99279916        0.34801540
 H         -5.46894882        0.40343406        0.35190270
 H         -3.27631046       -4.10130656        0.09869068
 H         -6.78655253       -1.68862329        0.57473919
 H         -5.71840676       -3.87529723        0.45052572
 H         -0.88958959       -2.29017715       -0.29728437
          57
  -94.8058869559000       4.649593172108001E-003 !md6
 RU         0.20738265        0.53655035       -0.25894952
 O          0.86109253       -2.63676395       -1.03051131
 O          3.12729180       -3.27330737       -0.04520163
 O         -0.37849454        1.64791586        1.36685338
 O          0.82146174       -0.84917911        1.13029820
 O          1.98466003        1.56428770       -0.22011891
 O         -0.49870876        1.93751936       -1.58724567
 C          1.44037865       -1.50967847       -1.47875528
 C          3.60957357       -2.25869298       -0.58266959
 C         -0.83866419        2.80586549        1.26443906
 C          1.93256591       -0.77413231        1.70076421
 C          2.90595851        1.25314133        0.56074812
 C         -0.93435968        3.04651341       -1.21530702
 C          0.61876689       -0.56693574       -2.15281906
 C          2.81764863       -1.32467734       -1.30494469
 C          5.08970167       -1.98099148       -0.49585438
 C         -1.18032446        3.49232597        2.57579031
 C         -1.09957780        3.52303661        0.09517059
 C          2.21930309       -1.84833708        2.72744173
 C          2.95183288        0.16233020        1.45238203
 C          4.13056941        2.15033964        0.53922702
 C         -1.34974185        3.99344102       -2.32669120
 H         -0.31158693       -0.95004048       -2.56995449
 H          1.13335856        0.15338687       -2.78511458
 H          1.57819186       -3.13608430       -0.52611483
 H          3.28150601       -0.45007345       -1.73152291
 H          5.55833944       -2.68198805        0.18996881
 H          5.53255380       -2.09957356       -1.48362366
 H          5.26729236       -0.96180517       -0.16306521
 H         -0.89693407        2.85236743        3.40756804
 H         -0.65088516        4.43939179        2.64575903
 H         -2.24947224        3.68605367        2.61792401
 H         -1.51352790        4.51316044        0.21008492
 H          2.72007719       -2.67492442        2.22257322
 H          2.86040979       -1.47828935        3.52082883
 H          1.28430005       -2.21699732        3.14170713
 H          3.85387162        0.05914896        2.03768158
 H          4.00514252        2.91585475       -0.22236758
 H          4.25515950        2.62578706        1.50963992
 H          5.02400357        1.56783971        0.32621699
 H         -2.41320470        4.20565667       -2.24731526
 H         -0.80193226        4.92863697       -2.24239664
 H         -1.14283401        3.53470676       -3.28975130
 N         -2.65190962        0.25475792       -0.05436957
 N         -1.70336646       -1.68169109       -0.16357817
 N         -1.55800257       -0.35800730       -0.20540798
 C         -3.62988150       -0.68244036        0.10181347
 C         -3.01716126       -1.96034318        0.03099166
 C         -5.00559077       -0.56504990        0.29906864
 C         -3.75356232       -3.13294981        0.15147786
 C         -5.72267306       -1.73226368        0.41767663
 C         -5.10920010       -2.99138124        0.34495196
 H         -5.47121106        0.40502779        0.35452067
 H         -3.28064201       -4.10041461        0.09613741
 H         -6.79021908       -1.68668622        0.57164354
 H         -5.72317345       -3.87372811        0.44468864
 H         -0.89240754       -2.29005090       -0.29323310
          57
  -94.8058869509000       4.649568571276018E-003 !mtd3
 RU         0.20854396        0.53957390       -0.25781237
 O          0.88188260       -2.62896210       -1.03101443
 O          3.15180491       -3.25477803       -0.04843604
 O         -0.39087182        1.64438699        1.36752940
 O          0.83237474       -0.84240627        1.13090524
 O          1.97814032        1.58036050       -0.21640464
 O         -0.50924610        1.93385016       -1.58688554
 C          1.45474532       -1.49831284       -1.47823605
 C          3.62837461       -2.23642534       -0.58408597
 C         -0.87796794        2.79129726        1.26457719
 C          1.94421903       -0.76228442        1.69921799
 C          2.90247671        1.27391332        0.56261500
 C         -0.97161067        3.03206344       -1.21509928
 C          0.62820690       -0.56002113       -2.15230937
 C          2.83097472       -1.30541832       -1.30410725
 C          5.10723947       -1.95203085       -0.49833016
 C         -1.23812647        3.46878356        2.57563288
 C         -1.15348674        3.50263097        0.09521271
 C          2.23877218       -1.83607860        2.72412483
 C          2.95771300        0.18027415        1.45039258
 C          4.11988630        2.18092406        0.54380912
 C         -1.40218001        3.97150710       -2.32708266
 H         -0.29971493       -0.94821933       -2.57018220
 H          1.13887114        0.16408367       -2.78345714
 H          1.60235129       -3.12509538       -0.52798351
 H          3.28965620       -0.42763084       -1.72970768
 H          5.55269664       -2.09123626       -1.48229297
 H          5.28173662       -0.92560131       -0.18730890
 H          5.57611877       -2.63767168        0.20265791
 H         -2.31352003        3.62367421        2.62112300
 H         -0.92941515        2.84125484        3.40786922
 H         -0.74312816        4.43448741        2.64154172
 H         -1.59142407        4.48240306        0.20976168
 H          1.30657458       -2.21045589        3.13969970
 H          2.74332745       -2.65941058        2.21755271
 H          2.87923670       -1.46329842        3.51684279
 H          3.86171845        0.08114120        2.03332550
 H          3.98603121        2.95103522       -0.21169276
 H          4.24400095        2.65003391        1.51735392
 H          5.01708072        1.60694859        0.32356722
 H         -1.18723682        3.51580078       -3.28979620
 H         -2.46888494        4.16663106       -2.24818183
 H         -0.86945362        4.91540671       -2.24305400
 N         -2.64815549        0.24074995       -0.06004984
 N         -1.68886840       -1.69092762       -0.15950404
 N         -1.55056137       -0.36670630       -0.20618640
 C         -3.62134438       -0.70107791        0.09758930
 C         -3.00160685       -1.97593115        0.03332495
 C         -4.99809115       -0.59003136        0.29107779
 C         -3.73206989       -3.15185072        0.15754950
 C         -5.70926100       -1.76048751        0.41318601
 C         -5.08886373       -3.01659000        0.34755266
 H         -5.46884790        0.37786122        0.34114444
 H         -3.25397198       -4.11705960        0.10775722
 H         -6.77738615       -1.71987612        0.56451233
 H         -5.69832427       -3.90172905        0.45017147
 H         -0.87459719       -2.29524883       -0.28655317
          57
  -94.8058869487000       4.649557746976352E-003 !mtd2
 RU         0.20717162        0.53698766       -0.25746704
 O          0.86620762       -2.63628547       -1.02635578
 O          3.13488785       -3.27100846       -0.04675493
 O         -0.37987388        1.64935604        1.36724540
 O          0.82984002       -0.84415201        1.13256545
 O          1.98058209        1.57156037       -0.22418478
 O         -0.50825234        1.93184234       -1.58722111
 C          1.44329571       -1.50881774       -1.47616743
 C          3.61499145       -2.25545033       -0.58444434
 C         -0.84726736        2.80431736        1.26338054
 C          1.94286401       -0.76525835        1.69875310
 C          2.90532686        1.26469909        0.55421720
 C         -0.95251284        3.03786193       -1.21659114
 C          0.61945164       -0.56786409       -2.15006945
 C          2.82058844       -1.32180610       -1.30444447
 C          5.09493541       -1.97611026       -0.49972768
 C         -1.18771945        3.49245432        2.57418063
 C         -1.11765009        3.51631279        0.09315508
 C          2.23653899       -1.83718110        2.72588231
 C          2.95832512        0.17412296        1.44582492
 C          4.12622348        2.16682913        0.52880024
 C         -1.37793400        3.97899161       -2.32911551
 H         -0.31062627       -0.95296886       -2.56601404
 H          1.13218798        0.15292088       -2.78337902
 H          1.58515768       -3.13490266       -0.52369547
 H          3.28268662       -0.44662859       -1.73173222
 H          5.27155072       -0.95876967       -0.16077881
 H          5.56608692       -2.68058958        0.18080579
 H          5.53565423       -2.08772304       -1.48921651
 H         -0.89407605        2.85806835        3.40667787
 H         -0.66643122        4.44445785        2.63780643
 H         -2.25833281        3.67674465        2.62159779
 H         -1.53847988        4.50366047        0.20690786
 H          2.73547758       -2.66433467        2.21995620
 H          2.88162839       -1.46491003        3.51508086
 H          1.30426160       -2.20619094        3.14604549
 H          3.86281150        0.07444592        2.02796210
 H          3.99160317        2.93677020       -0.22675836
 H          4.25732807        2.63615651        1.50130939
 H          5.01989257        1.58903673        0.30410743
 H         -2.44039325        4.19251054       -2.24126412
 H         -0.82858678        4.91416679       -2.25463900
 H         -1.17959100        3.51520188       -3.29153745
 N         -2.65059269        0.24908109       -0.05496020
 N         -1.69861655       -1.68627633       -0.15333374
 N         -1.55523876       -0.36257556       -0.19998568
 C         -3.62761060       -0.68902777        0.10148180
 C         -3.01268905       -1.96626185        0.03779192
 C         -5.00424813       -0.57282387        0.29280790
 C         -3.74783047       -3.13944915        0.16053572
 C         -5.72009228       -1.74061944        0.41338720
 C         -5.10440417       -2.99908897        0.34837381
 H         -5.47140697        0.39682534        0.34244040
 H         -3.27336096       -4.10647184        0.11115819
 H         -6.78829735       -1.69598775        0.56305146
 H         -5.71739775       -3.88194728        0.44974606
 H         -0.88670278       -2.29380935       -0.28025359
          57
  -94.8058869369000       4.649499689652910E-003 !gc
 RU         0.20816861        0.53396137       -0.26208922
 O          0.85344778       -2.63853252       -1.03833452
 O          3.11599599       -3.27864282       -0.04713649
 O         -0.37566102        1.64418293        1.36520496
 O          0.81334045       -0.85710905        1.12576124
 O          1.98780431        1.55726555       -0.21361062
 O         -0.48797000        1.94146440       -1.58871882
 C          1.43540055       -1.51170516       -1.48351837
 C          3.60120502       -2.26374059       -0.58174578
 C         -0.82374425        2.80703176        1.26434288
 C          1.92271742       -0.78664844        1.70027106
 C          2.90389593        1.24349174        0.57235221
 C         -0.91229626        3.05424586       -1.21504484
 C          0.61724151       -0.56665744       -2.15825452
 C          2.81261713       -1.32857685       -1.30592114
 C          5.08179105       -1.98998088       -0.49159666
 C         -1.16131046        3.49399283        2.57650025
 C         -1.07461010        3.52958289        0.09620345
 C          2.20308682       -1.86464545        2.72470671
 C          2.94482207        0.14852120        1.45910993
 C          4.12655797        2.14352188        0.56540755
 C         -1.31407425        4.00854443       -2.32513839
 H         -0.31356962       -0.94683907       -2.57698727
 H          1.13442920        0.15348187       -2.78861362
 H          1.56871279       -3.13931423       -0.53258954
 H          3.27830836       -0.45394984       -1.73046051
 H          5.53473478       -2.17839925       -1.46407942
 H          5.26543975       -0.95288689       -0.22496999
 H          5.53679237       -2.65022975        0.24217141
 H         -0.61888216        4.43333058        2.65141027
 H         -2.22775349        3.70263358        2.61517464
 H         -0.88997206        2.84766595        3.40737536
 H         -1.47781634        4.52395722        0.21263069
 H          2.70263149       -2.69146189        2.21881574
 H          2.84318544       -1.49890224        3.52098553
 H          1.26571885       -2.23153894        3.13531949
 H          3.84427917        0.04185489        2.04765512
 H          5.02663063        1.56183021        0.38079585
 H          4.01535944        2.89967462       -0.20769543
 H          4.22700812        2.63175877        1.53240208
 H         -0.74136447        4.92937442       -2.24745659
 H         -1.12618113        3.54284054       -3.28872860
 H         -2.37085119        4.24853302       -2.23761471
 N         -2.65180404        0.26201930       -0.05770771
 N         -1.71031027       -1.67762550       -0.17062641
 N         -1.56047898       -0.35441081       -0.21219863
 C         -3.63250606       -0.67183347        0.10116012
 C         -3.02442139       -1.95183783        0.02818362
 C         -5.00708589       -0.54964507        0.30331143
 C         -3.76448165       -3.12186339        0.15135210
 C         -5.72774988       -1.71434420        0.42485257
 C         -5.11888331       -2.97556629        0.34998731
 H         -5.46906017        0.42207433        0.36054376
 H         -3.29519756       -4.09100929        0.09448828
 H         -6.79452459       -1.66502778        0.58305004
 H         -5.73550714       -3.85577554        0.45233087
 H         -0.90179221       -2.28881881       -0.30190319
          57
  -94.8058869118000       4.649376197404082E-003 !md6
 RU         0.20831338        0.53902207       -0.25748770
 O          0.88109406       -2.62996023       -1.02752372
 O          3.15187605       -3.25539655       -0.04587918
 O         -0.39021789        1.64440609        1.36780785
 O          0.83332765       -0.84109611        1.13254162
 O          1.97775229        1.58016126       -0.21844963
 O         -0.50950214        1.93320690       -1.58665427
 C          1.45406052       -1.50000410       -1.47646744
 C          3.62830215       -2.23815691       -0.58365393
 C         -0.87728561        2.79131941        1.26482647
 C          1.94553308       -0.75994142        1.69998332
 C          2.90333634        1.27413065        0.55925767
 C         -0.97004055        3.03219424       -1.21490588
 C          0.62730955       -0.56220486       -2.15103701
 C          2.83044734       -1.30743645       -1.30363117
 C          5.10757236       -1.95493824       -0.50114814
 C         -1.23835300        3.46846720        2.57580412
 C         -1.15188967        3.50289617        0.09538810
 C          2.24077078       -1.83177213        2.72676080
 C          2.95916172        0.18184181        1.44859020
 C          4.12099392        2.18070861        0.53731779
 C         -1.39864203        3.97250375       -2.32691288
 H         -0.30087931       -0.95067088       -2.56807873
 H          1.13778584        0.16118951       -2.78315614
 H          1.60137832       -3.12549216       -0.52391753
 H          3.28912693       -0.43035466       -1.73067615
 H          5.55136429       -2.10008366       -1.48501925
 H          5.28386883       -0.92707150       -0.19602849
 H          5.57670842       -2.63751403        0.20265902
 H         -0.74616569        4.43563408        2.64102311
 H         -2.31417312        3.62022594        2.62186650
 H         -0.92748270        2.84214881        3.40815042
 H         -1.58904811        4.48303090        0.20981680
 H          2.74452681       -2.65631647        2.22138600
 H          2.88216721       -1.45754344        3.51804081
 H          1.30887631       -2.20493773        3.14408282
 H          3.86375932        0.08323736        2.03067946
 H          3.99108603        2.94312514       -0.22664319
 H          4.23919485        2.66015329        1.50660669
 H          5.01961908        1.60481821        0.32848821
 H         -2.46582447        4.16615691       -2.25061996
 H         -0.86735348        4.91696906       -2.24033370
 H         -1.18068765        3.51814081       -3.28957852
 N         -2.64828007        0.24098958       -0.05943343
 N         -1.68991542       -1.69118161       -0.15762272
 N         -1.55083199       -0.36705774       -0.20414080
 C         -3.62216050       -0.70028994        0.09722516
 C         -3.00306150       -1.97548364        0.03362653
 C         -4.99906760       -0.58847041        0.28907513
 C         -3.73434709       -3.15099087        0.15685129
 C         -5.71103275       -1.75852786        0.41035360
 C         -5.09128093       -3.01497231        0.34530019
 H         -5.46937939        0.37967128        0.33840342
 H         -3.25675394       -4.11647337        0.10762794
 H         -6.77933732       -1.71732134        0.56019064
 H         -5.70136558       -3.89976956        0.44713777
 H         -0.87597747       -2.29609555       -0.28380705
          57
  -94.8058868965000       4.649300922826082E-003 !mtd9
 RU         0.20778526        0.53313099       -0.25972976
 O          0.85120778       -2.64210891       -1.02600610
 O          3.11777433       -3.27867182       -0.04290384
 O         -0.36618457        1.65046485        1.36618392
 O          0.82353296       -0.85009603        1.13132436
 O          1.98624599        1.55905224       -0.22835519
 O         -0.50192306        1.93212357       -1.58812137
 C          1.43105861       -1.51715858       -1.47855401
 C          3.60073397       -2.26605374       -0.58376260
 C         -0.81650563        2.81228114        1.26301088
 C          1.93597355       -0.77436798        1.69908024
 C          2.90805510        1.25011973        0.55280559
 C         -0.93100142        3.04387576       -1.21675015
 C          0.60963842       -0.57485567       -2.15329292
 C          2.80909831       -1.33353347       -1.30808115
 C          5.08156701       -1.99134407       -0.50035264
 C         -1.13934366        3.50748172        2.57453830
 C         -1.08240549        3.52650214        0.09314317
 C          2.22396384       -1.84558801        2.72852110
 C          2.95536823        0.16072172        1.44614465
 C          4.13113076        2.14937093        0.53048519
 C         -1.35261100        3.98785125       -2.32830320
 H         -0.32273853       -0.95703722       -2.56669270
 H          1.12384502        0.14297945       -2.78871484
 H          1.56892160       -3.14069581       -0.52135633
 H          3.27314914       -0.46080894       -1.73828243
 H          5.26421119       -0.95979445       -0.21201753
 H          5.54359830       -2.66560265        0.21606538
 H          5.52761660       -2.15641318       -1.48010830
 H         -0.85136623        2.86971509        3.40643040
 H         -0.60261688        4.45117237        2.63395821
 H         -2.20658507        3.70889452        2.62737524
 H         -1.48883249        4.51978838        0.20761181
 H          1.28952524       -2.21170715        3.14642014
 H          2.72234016       -2.67458642        2.22509846
 H          2.86759464       -1.47369147        3.51908256
 H          3.85852023        0.05849675        2.02985368
 H          4.00966965        2.90678694       -0.23983012
 H          4.24647654        2.63557080        1.49677849
 H          5.02773784        1.56701585        0.33127586
 H         -1.16593227        3.51994628       -3.29105873
 H         -2.41187858        4.21414944       -2.23410652
 H         -0.79178760        4.91658970       -2.25918179
 N         -2.65140922        0.25998896       -0.05033998
 N         -1.70925686       -1.67986128       -0.15452917
 N         -1.55944500       -0.35677491       -0.19882427
 C         -3.63276040       -0.67360623        0.10617842
 C         -3.02430008       -1.95372627        0.03859441
 C         -5.00838987       -0.55099456        0.30055253
 C         -3.76510477       -3.12349948        0.15991082
 C         -5.72985710       -1.71545112        0.41971289
 C         -5.12062729       -2.97680758        0.35047807
 H         -5.47062231        0.42084412        0.35329637
 H         -3.29559138       -4.09275686        0.10726514
 H         -6.79756472       -1.66582407        0.57132749
 H         -5.73785382       -3.85684930        0.45057704
 H         -0.90028284       -2.29100012       -0.28338877
          57
  -94.8058868397000       4.649021482797809E-003 !mtd3
 RU         0.20934825        0.53632075       -0.26041302
 O          0.88020143       -2.63023268       -1.03352213
 O          3.14966915       -3.25297174       -0.04647642
 O         -0.38637181        1.64111683        1.36627384
 O          0.83067905       -0.84651617        1.12855546
 O          1.97906584        1.57683245       -0.21665693
 O         -0.50778166        1.93215654       -1.58822296
 C          1.45304686       -1.49960865       -1.48078874
 C          3.62614876       -2.23453967       -0.58217364
 C         -0.86811632        2.79040400        1.26427657
 C          1.94171027       -0.76654144        1.69842110
 C          2.90144110        1.27078492        0.56488495
 C         -0.96710213        3.03123686       -1.21517396
 C          0.62708539       -0.56208791       -2.15633862
 C          2.82910165       -1.30559331       -1.30514245
 C          5.10475851       -1.94946476       -0.49456639
 C         -1.22077564        3.47010768        2.57623448
 C         -1.14377678        3.50259865        0.09553335
 C          2.23484296       -1.84056203        2.72349276
 C          2.95558562        0.17616217        1.45151076
 C          4.11636934        2.18116943        0.55254300
 C         -1.39967171        3.97105447       -2.32607693
 H         -0.30083425       -0.95022815       -2.57417592
 H          1.13799561        0.16195787       -2.78731858
 H          1.60008437       -3.12537209       -0.52889653
 H          3.28742562       -0.42781243       -1.73116805
 H          5.55742902       -2.13351827       -1.46799707
 H          5.28091518       -0.91124060       -0.22729864
 H          5.56612826       -2.60683262        0.23781710
 H         -2.29443732        3.63601673        2.62290178
 H         -0.91750411        2.83877936        3.40759819
 H         -0.71579089        4.43063670        2.64255689
 H         -1.57765163        4.48406074        0.21109860
 H          2.74134745       -2.66313452        2.21762174
 H          2.87307556       -1.46753604        3.51789562
 H          1.30201920       -2.21604987        3.13664767
 H          3.85851083        0.07695908        2.03605112
 H          3.99636258        2.93489551       -0.22160493
 H          4.21535818        2.67220094        1.51828590
 H          5.02089749        1.60691924        0.36646998
 H         -0.86655837        4.91481170       -2.24310445
 H         -1.18707572        3.51538310       -3.28932999
 H         -2.46617281        4.16638836       -2.24477722
 N         -2.64616423        0.24388684       -0.05836397
 N         -1.69375606       -1.69088898       -0.16434196
 N         -1.55109113       -0.36698151       -0.20879413
 C         -3.62204461       -0.69486162        0.10061368
 C         -3.00693309       -1.97174505        0.03205622
 C         -4.99767605       -0.57912420        0.29912003
 C         -3.74136839       -3.14518528        0.15641258
 C         -5.71268031       -1.74718255        0.42169447
 C         -5.09701806       -3.00534842        0.35139367
 H         -5.46461634        0.39043632        0.35256589
 H         -3.26710959       -4.11211031        0.10324790
 H         -6.78009515       -1.70297475        0.57697607
 H         -5.70930913       -3.88847416        0.45453273
 H         -0.88135835       -2.29725672       -0.29310601
          57
  -94.8058868323000       4.648985078167689E-003 !md7
 RU         0.20848347        0.53561039       -0.25761107
 O          0.86445341       -2.63806285       -1.02087676
 O          3.13573008       -3.26432811       -0.04173231
 O         -0.37428383        1.64956349        1.36753569
 O          0.83229051       -0.84344324        1.13395483
 O          1.98238289        1.56942358       -0.22835285
 O         -0.50909309        1.92951572       -1.58723490
 C          1.43889179       -1.51127745       -1.47578388
 C          3.61355295       -2.25050704       -0.58502340
 C         -0.84611038        2.80275617        1.26354485
 C          1.94611621       -0.76414894        1.69846312
 C          2.90789282        1.26355226        0.54957927
 C         -0.95575878        3.03450198       -1.21638568
 C          0.61265934       -0.57327676       -2.15052631
 C          2.81649619       -1.32179431       -1.30821788
 C          5.09384386       -1.97170121       -0.50724678
 C         -1.18673240        3.49044974        2.57452181
 C         -1.12067620        3.51302817        0.09333190
 C          2.23992165       -1.83347446        2.72822163
 C          2.96222298        0.17354867        1.44181287
 C          4.12690798        2.16820765        0.52521766
 C         -1.38558354        3.97395395       -2.32863910
 H         -0.31875046       -0.95984497       -2.56205043
 H          1.12288727        0.14596130       -2.78753457
 H          1.58519801       -3.13347880       -0.51747736
 H          3.27589228       -0.44773517       -1.74063713
 H          5.54155026       -2.17492159       -1.47919551
 H          5.27690986       -0.93016292       -0.25831276
 H          5.55463770       -2.61953730        0.23393161
 H         -0.66934583        4.44466869        2.63660000
 H         -2.25802075        3.67023537        2.62383228
 H         -0.88891524        2.85777266        3.40683681
 H         -1.54460608        4.49904346        0.20711039
 H          2.73804028       -2.66220394        2.22408483
 H          2.88571466       -1.45934179        3.51596159
 H          1.30769660       -2.20076825        3.15000819
 H          3.86777763        0.07389165        2.02216190
 H          4.23513985        2.66237748        1.48834026
 H          5.02736009        1.58891781        0.33494794
 H          4.00505031        2.91950303       -0.25099613
 H         -1.18538317        3.51135579       -3.29123438
 H         -2.44903281        4.18243320       -2.24048432
 H         -0.84064253        4.91165513       -2.25400444
 N         -2.64938092        0.25049249       -0.05224891
 N         -1.69863816       -1.68558111       -0.14835438
 N         -1.55431367       -0.36203035       -0.19553909
 C         -3.62730031       -0.68686084        0.10306023
 C         -3.01319264       -1.96453123        0.04078007
 C         -5.00420596       -0.56965390        0.29167423
 C         -3.74935737       -3.13718140        0.16202953
 C         -5.72114181       -1.73693361        0.41054282
 C         -5.10624690       -2.99583463        0.34680674
 H         -5.47072174        0.40035001        0.34042969
 H         -3.27541416       -4.10449637        0.11341557
 H         -6.78963686       -1.69154604        0.55779624
 H         -5.72014733       -3.87823936        0.44641353
 H         -0.88703383       -2.29375118       -0.27446941
          57
  -94.8058868227000       4.648937850896198E-003 !md8
 RU         0.20745772        0.53758891       -0.25705293
 O          0.87063575       -2.63467948       -1.02522016
 O          3.14030652       -3.26592504       -0.04553125
 O         -0.38220516        1.64873793        1.36753088
 O          0.83137348       -0.84249566        1.13345392
 O          1.97989507        1.57382052       -0.22397397
 O         -0.50963098        1.93139790       -1.58700631
 C          1.44618552       -1.50658590       -1.47548841
 C          3.61907879       -2.25028820       -0.58423665
 C         -0.85602278        2.80105986        1.26357119
 C          1.94429343       -0.76240759        1.69963936
 C          2.90544430        1.26732163        0.55360984
 C         -0.95909071        3.03533732       -1.21640596
 C          0.62111825       -0.56695542       -2.14968855
 C          2.82329485       -1.31783685       -1.30425432
 C          5.09880255       -1.96938187       -0.50083643
 C         -1.20188899        3.48669878        2.57424682
 C         -1.12865591        3.51216976        0.09333560
 C          2.23874308       -1.83333231        2.72758914
 C          2.95927934        0.17726041        1.44579464
 C          4.12626357        2.16954351        0.52670215
 C         -1.38687707        3.97523341       -2.32906997
 H         -0.30849828       -0.95333774       -2.56548367
 H          1.13288515        0.15430977       -2.78322189
 H          1.59025022       -3.13201368       -0.52221736
 H          3.28419967       -0.44234095       -1.73217554
 H          5.57146652       -2.67377933        0.17865853
 H          5.53864182       -2.07970308       -1.49081542
 H          5.27471331       -0.95214022       -0.16130262
 H         -0.90384380        2.85447755        3.40682137
 H         -0.68800194        4.44268780        2.63813910
 H         -2.27392458        3.66266975        2.62119518
 H         -1.55476603        4.49725431        0.20700260
 H          2.74095956       -2.65926075        2.22295043
 H          2.88121240       -1.45905657        3.51797819
 H          1.30659616       -2.20464854        3.14599034
 H          3.86404632        0.07820480        2.02760548
 H          3.99020091        2.94026540       -0.22778110
 H          4.25965318        2.63778220        1.49939473
 H          5.01934669        1.59186589        0.29939422
 H         -1.18202461        3.51422043       -3.29145430
 H         -2.45112496        4.18118272       -2.24468205
 H         -0.84437899        4.91409356       -2.25130602
 N         -2.64982295        0.24657313       -0.05444985
 N         -1.69607524       -1.68780309       -0.15453953
 N         -1.55389710       -0.36394940       -0.20002929
 C         -3.62596629       -0.69255427        0.10124382
 C         -3.00989220       -1.96915321        0.03635479
 C         -5.00266281       -0.57775308        0.29292443
 C         -3.74397423       -3.14309712        0.15792472
 C         -5.71745326       -1.74628382        0.41234284
 C         -5.10066662       -3.00412052        0.34592732
 H         -5.47068617        0.39143227        0.34353609
 H         -3.26864849       -4.10964075        0.10744217
 H         -6.78570113       -1.70274706        0.56198591
 H         -5.71291254       -3.88760914        0.44618464
 H         -0.88355886       -2.29450048       -0.28168530
          57
  -94.8058868059000       4.648855204325517E-003 !md4
 RU         0.20902943        0.53821479       -0.25863509
 O          0.87813329       -2.62989388       -1.03180425
 O          3.14718668       -3.25375224       -0.04592752
 O         -0.38772313        1.64261509        1.36794329
 O          0.82999818       -0.84499167        1.13013566
 O          1.98025644        1.57621891       -0.21661148
 O         -0.50583401        1.93534162       -1.58629451
 C          1.45129540       -1.49973245       -1.47986897
 C          3.62433039       -2.23604240       -0.58255320
 C         -0.87156692        2.79101995        1.26614974
 C          1.94186912       -0.76676976        1.69858531
 C          2.90431510        1.26742751        0.56184755
 C         -0.96372760        3.03502479       -1.21326206
 C          0.62533039       -0.56147769       -2.15443745
 C          2.82766076       -1.30689772       -1.30561038
 C          5.10335734       -1.95303407       -0.49628376
 C         -1.22967103        3.46825624        2.57790864
 C         -1.14423175        3.50467790        0.09756048
 C          2.23403531       -1.84049244        2.72420538
 C          2.95766446        0.17322008        1.44905104
 C          4.12215382        2.17383010        0.54503098
 C         -1.39069040        3.97741452       -2.32416193
 H         -0.30320663       -0.94896472       -2.57155136
 H          1.13623756        0.16203676       -2.78602092
 H          1.59813633       -3.12501076       -0.52706890
 H          3.28632811       -0.42981853       -1.73265198
 H          5.55769173       -2.16003233       -1.46440104
 H          5.28262036       -0.90996582       -0.25119163
 H          5.56095835       -2.59658352        0.25061021
 H         -0.93569675        2.83248466        3.40922240
 H         -0.71929996        4.42548961        2.65095255
 H         -2.30255557        3.64062252        2.61769863
 H         -1.57867399        4.48588508        0.21318307
 H          2.73697833       -2.66513488        2.21813639
 H          2.87511306       -1.46843681        3.51676314
 H          1.30099739       -2.21270484        3.13982742
 H          3.86174912        0.07180659        2.03137660
 H          4.00533831        2.92318980       -0.23383544
 H          4.22129604        2.67070522        1.50778461
 H          5.02521305        1.59572308        0.36396178
 H         -2.45942138        4.16459059       -2.25297132
 H         -0.86544246        4.92459811       -2.23124729
 H         -1.16535991        3.52774244       -3.28733148
 N         -2.64825269        0.24428698       -0.05969634
 N         -1.69226678       -1.68889902       -0.16156400
 N         -1.55177396       -0.36483748       -0.20715776
 C         -3.62290118       -0.69606005        0.09783991
 C         -3.00534460       -1.97188936        0.03193501
 C         -4.99930908       -0.58289828        0.29254203
 C         -3.73771428       -3.14670033        0.15546195
 C         -5.71235975       -1.75227529        0.41405403
 C         -5.09414067       -3.00935236        0.34660198
 H         -5.46839688        0.38573287        0.34394556
 H         -3.26129349       -4.11267105        0.10434243
 H         -6.78030452       -1.71002360        0.56621152
 H         -5.70502531       -3.89357114        0.44870153
 H         -0.87899245       -2.29445601       -0.28911313
          57
  -94.8058867166000       4.648415923133620E-003 !md5
 RU         0.20784722        0.53932251       -0.25800723
 O          0.87790943       -2.63076465       -1.03055504
 O          3.14655380       -3.26150623       -0.04791701
 O         -0.38930744        1.64585373        1.36697759
 O          0.83046681       -0.84241965        1.13143410
 O          1.97845288        1.57844838       -0.21773901
 O         -0.50836473        1.93415361       -1.58736981
 C          1.45299363       -1.50099551       -1.47725851
 C          3.62503835       -2.24396801       -0.58323769
 C         -0.87018691        2.79532692        1.26384051
 C          1.94215875       -0.76240140        1.70003066
 C          2.90261697        1.27168421        0.56136499
 C         -0.96481332        3.03495221       -1.21594324
 C          0.62810569       -0.56117884       -2.15143422
 C          2.82941727       -1.31070534       -1.30246978
 C          5.10432002       -1.96164446       -0.49680068
 C         -1.22589120        3.47550484        2.57472788
 C         -1.14265583        3.50751501        0.09422665
 C          2.23589356       -1.83538586        2.72605599
 C          2.95640463        0.17922473        1.45062308
 C          4.12173132        2.17633989        0.54004195
 C         -1.39195936        3.97571229       -2.32812927
 H         -0.29994462       -0.94813780       -2.57018454
 H          1.14029013        0.16217166       -2.78224156
 H          1.59706085       -3.12833720       -0.52721206
 H          3.29006558       -0.43358028       -1.72732060
 H          5.57688010       -2.66799899        0.18075606
 H          5.54567436       -2.06771930       -1.48657882
 H          5.27848497       -0.94544850       -0.15321114
 H         -2.29970659        3.64118609        2.61888020
 H         -0.92439323        2.84461593        3.40706558
 H         -0.72131758        4.43619587        2.64178620
 H         -1.57514513        4.48973980        0.20852057
 H          2.74354180       -2.65795470        2.22140013
 H          2.87329370       -1.46102195        3.52051729
 H          1.30321039       -2.21134785        3.13907555
 H          3.86007419        0.07997204        2.03410465
 H          5.01641816        1.60117333        0.31263156
 H          3.98571049        2.94938218       -0.21207525
 H          4.25210772        2.64147869        1.51463504
 H         -2.45759602        4.17618007       -2.24820434
 H         -0.85447950        4.91702842       -2.24534358
 H         -1.18033159        3.51827712       -3.29075543
 N         -2.64900525        0.24273540       -0.05767210
 N         -1.69165137       -1.68969016       -0.16107980
 N         -1.55211346       -0.36552218       -0.20569002
 C         -3.62297202       -0.69841708        0.09927483
 C         -3.00450036       -1.97375395        0.03236859
 C         -4.99943740       -0.58641659        0.29424835
 C         -3.73599006       -3.14920127        0.15504530
 C         -5.71160172       -1.75640935        0.41501675
 C         -5.09248098       -3.01298957        0.34651298
 H         -5.46923218        0.38182522        0.34652914
 H         -3.25887292       -4.11478275        0.10305338
 H         -6.77953309       -1.71504967        0.56750911
 H         -5.70269794       -3.89773399        0.44804863
 H         -0.87800507       -2.29464660       -0.28931257
          57
  -94.8058867077000       4.648372144852628E-003 !mtd6
 RU         0.20807598        0.53407641       -0.26123301
 O          0.85259437       -2.63838317       -1.03785349
 O          3.11538330       -3.27786890       -0.04747459
 O         -0.37581322        1.64366697        1.36649565
 O          0.81390841       -0.85710067        1.12624945
 O          1.98790021        1.55708363       -0.21371075
 O         -0.48710344        1.94261053       -1.58725945
 C          1.43417815       -1.51169258       -1.48374877
 C          3.60029149       -2.26265809       -0.58192396
 C         -0.82476191        2.80624512        1.26613348
 C          1.92411747       -0.78754125        1.69926614
 C          2.90522961        1.24205603        0.57028066
 C         -0.91045711        3.05559472       -1.21312873
 C          0.61562327       -0.56667027       -2.15795370
 C          2.81151088       -1.32831149       -1.30682609
 C          5.08076915       -1.98866567       -0.49116779
 C         -1.16512734        3.49142297        2.57849359
 C         -1.07424737        3.52982920        0.09836338
 C          2.20499287       -1.86586757        2.72319004
 C          2.94676618        0.14665394        1.45652408
 C          4.12897877        2.14059271        0.56112678
 C         -1.31017225        4.01127077       -2.32278785
 H         -0.31566157       -0.94673540       -2.57573879
 H          1.13233404        0.15334011       -2.78883761
 H          1.56836135       -3.13896916       -0.53247075
 H          3.27676363       -0.45376515       -1.73199289
 H          5.53261623       -2.63695036        0.25512134
 H          5.53653353       -2.19530018       -1.45868510
 H          5.26529508       -0.94737901       -0.24238657
 H         -0.88996553        2.84649266        3.40919698
 H         -0.62803227        4.43379467        2.65325042
 H         -2.23275515        3.69396747        2.61766274
 H         -1.47759926        4.52409986        0.21517455
 H          2.84848020       -1.50148252        3.51734089
 H          1.26801388       -2.23035439        3.13681206
 H          2.70088899       -2.69407863        2.21595716
 H          3.84727294        0.03882935        2.04322859
 H          5.02670896        1.55864481        0.36594477
 H          4.01361212        2.90194163       -0.20624621
 H          4.23740398        2.62198107        1.53064209
 H         -1.11349084        3.54974020       -3.28663104
 H         -2.36901057        4.24443361       -2.24143202
 H         -0.74376148        4.93535596       -2.23840561
 N         -2.65249759        0.26238184       -0.06012404
 N         -1.71012763       -1.67716093       -0.16740487
 N         -1.56068497       -0.35396935       -0.21137508
 C         -3.63318041       -0.67151557        0.09871636
 C         -3.02450138       -1.95144485        0.02943883
 C         -5.00824472       -0.54945434        0.29763461
 C         -3.76434079       -3.12150566        0.15362766
 C         -5.72873424       -1.71418936        0.41991353
 C         -5.11921238       -2.97533072        0.34907841
 H         -5.47073385        0.42219207        0.35175908
 H         -3.29452324       -4.09056990        0.09988635
 H         -6.79588684       -1.66498481        0.57552098
 H         -5.73569899       -3.85556478        0.45199464
 H         -0.90132366       -2.28831404       -0.29696291
          57
  -94.8058866685000       4.648179328605570E-003 !mtd1
 RU         0.20951772        0.53626722       -0.26209811
 O          0.86569056       -2.63276715       -1.04099053
 O          3.12922764       -3.26526700       -0.04825339
 O         -0.38272998        1.64073406        1.36608824
 O          0.81862364       -0.85408181        1.12475767
 O          1.98544890        1.56585009       -0.21071132
 O         -0.49173311        1.94224620       -1.58769635
 C          1.44395992       -1.50370634       -1.48524755
 C          3.61145288       -2.24795338       -0.58121090
 C         -0.84964456        2.79629502        1.26624430
 C          1.92776448       -0.78122820        1.69935206
 C          2.90275051        1.25345597        0.57438118
 C         -0.93345103        3.04785238       -1.21281228
 C          0.62316563       -0.56099769       -2.15985642
 C          2.82044193       -1.31568668       -1.30632704
 C          5.09110687       -1.97013659       -0.48935966
 C         -1.20233043        3.47457077        2.57891156
 C         -1.10866700        3.51714184        0.09893353
 C          2.21085136       -1.85923148        2.72301004
 C          2.94742196        0.15682978        1.45900709
 C          4.12203056        2.15805999        0.56993293
 C         -1.34439917        3.99930389       -2.32202502
 H         -0.30633903       -0.94377457       -2.57912467
 H          1.13819608        0.16154295       -2.78920073
 H          1.58247725       -3.13098488       -0.53459768
 H          3.28315342       -0.43918242       -1.73020396
 H          5.54130975       -2.60574356        0.26875736
 H          5.55020322       -2.19319497       -1.45172166
 H          5.27401447       -0.92464637       -0.25790905
 H         -0.91404426        2.83504719        3.40934644
 H         -0.68427357        4.42750916        2.65356846
 H         -2.27383380        3.65552906        2.61863366
 H         -1.52834716        4.50456774        0.21619197
 H          2.84716509       -1.49132455        3.52133113
 H          1.27426877       -2.23120008        3.13083637
 H          2.71566260       -2.68291811        2.21726663
 H          3.84738886        0.05165186        2.04700059
 H          4.01492486        2.90684196       -0.21088831
 H          4.21059451        2.65596706        1.53322968
 H          5.02642605        1.57870976        0.40008420
 H         -1.13594120        3.54342359       -3.28608243
 H         -2.40743418        4.21406632       -2.24458139
 H         -0.79430692        4.93276010       -2.23318401
 N         -2.64981527        0.25419287       -0.06239106
 N         -1.70072910       -1.68200336       -0.17125405
 N         -1.55599860       -0.35833820       -0.21525368
 C         -3.62691305       -0.68317762        0.09782060
 C         -3.01383498       -1.96094262        0.02750095
 C         -5.00204636       -0.56593059        0.29911861
 C         -3.74932087       -3.13360250        0.15293702
 C         -5.71819355       -1.73319822        0.42268534
 C         -5.10434788       -2.99218487        0.35077530
 H         -5.46783595        0.40409906        0.35404399
 H         -3.27616268       -4.10099235        0.09832592
 H         -6.78524668       -1.68774837        0.58009549
 H         -5.71755363       -3.87457939        0.45473996
 H         -0.88981082       -2.29021647       -0.30160658
          57
  -94.8058866501000       4.648088825848327E-003 !md6
 RU         0.20858846        0.53595711       -0.25942608
 O          0.86292221       -2.63484265       -1.03406036
 O          3.12901612       -3.26572731       -0.04620466
 O         -0.38003483        1.64364574        1.36786765
 O          0.82165223       -0.85194361        1.12816221
 O          1.98513767        1.56478540       -0.21572151
 O         -0.49533921        1.93947042       -1.58617904
 C          1.44017936       -1.50677297       -1.48209404
 C          3.61002065       -2.24949571       -0.58238271
 C         -0.84545217        2.79969798        1.26680582
 C          1.93322418       -0.77926563        1.69800675
 C          2.90630906        1.25163233        0.56447987
 C         -0.93418742        3.04662657       -1.21248287
 C          0.61775373       -0.56512035       -2.15615172
 C          2.81722924       -1.31871635       -1.30741860
 C          5.08989143       -1.97170516       -0.49438290
 C         -1.19355189        3.48134539        2.57898090
 C         -1.10584029        3.51874551        0.09871184
 C          2.21923490       -1.85523145        2.72300282
 C          2.95347222        0.15647247        1.45079434
 C          4.12772822        2.15325276        0.55115500
 C         -1.34522337        3.99686792       -2.32271179
 H         -0.31286161       -0.94850891       -2.57239479
 H          1.13119554        0.15626970       -2.78809765
 H          1.58112237       -3.13243050       -0.52907052
 H          3.27886201       -0.44326328       -1.73461344
 H          5.54838977       -2.20864197       -1.45375069
 H          5.27436196       -0.92347535       -0.27722121
 H          5.53969651       -2.59784542        0.27179169
 H         -2.26323727        3.67267257        2.61767508
 H         -0.91189309        2.83942170        3.40981049
 H         -0.66638887        4.42928950        2.65395915
 H         -1.52340688        4.50717978        0.21499232
 H          2.71846697       -2.68187025        2.21648159
 H          2.86155445       -1.48705213        3.51636779
 H          1.28404921       -2.22320801        3.13758804
 H          3.85629414        0.05055617        2.03425012
 H          4.01670997        2.90229864       -0.22885249
 H          4.22507848        2.65076078        1.51377650
 H          5.02924938        1.57151126        0.37427573
 H         -2.40591583        4.22064435       -2.23936852
 H         -0.78692855        4.92614827       -2.24100353
 H         -1.14627888        3.53572180       -3.28627650
 N         -2.65106174        0.25487003       -0.05962836
 N         -1.70226909       -1.68174767       -0.16291621
 N         -1.55696146       -0.35817039       -0.20807468
 C         -3.62907564       -0.68199435        0.09806675
 C         -3.01619722       -1.96003845        0.03136275
 C         -5.00498807       -0.56407629        0.29358847
 C         -3.75260564       -3.13231981        0.15491587
 C         -5.72209661       -1.73097555        0.41506946
 C         -5.10842994       -2.99024451        0.34679534
 H         -5.47063995        0.40617014        0.34560917
 H         -3.27960734       -4.09994083        0.10314464
 H         -6.78981531       -1.68502201        0.56776639
 H         -5.72238111       -3.87233118        0.44898532
 H         -0.89147795       -2.29054448       -0.29102820
          57
  -94.8058866426000       4.648051936588312E-003 !mtd3
 RU         0.20820004        0.53943819       -0.25819927
 O          0.87766148       -2.63058315       -1.03156043
 O          3.14556667       -3.26142870       -0.04763187
 O         -0.38997162        1.64457657        1.36737203
 O          0.83094808       -0.84255481        1.13095739
 O          1.97887242        1.57841500       -0.21826540
 O         -0.50757780        1.93506932       -1.58694292
 C          1.45298248       -1.50075587       -1.47779568
 C          3.62446800       -2.24389644       -0.58263352
 C         -0.87230526        2.79348563        1.26482545
 C          1.94233269       -0.76192984        1.70010460
 C          2.90300617        1.27180492        0.56093295
 C         -0.96397703        3.03565648       -1.21487689
 C          0.62841332       -0.56068824       -2.15198717
 C          2.82939514       -1.31069299       -1.30250366
 C          5.10367313       -1.96161731       -0.49491864
 C         -1.23075784        3.47165963        2.57598674
 C         -1.14372530        3.50672252        0.09560540
 C          2.23612969       -1.83502058        2.72599520
 C          2.95652264        0.17978089        1.45073263
 C          4.12153342        2.17726453        0.54036267
 C         -1.38969142        3.97773496       -2.32650147
 H         -0.29962840       -0.94742268       -2.57096840
 H          1.14082791        0.16269807       -2.78255932
 H          1.59666744       -3.12836026       -0.52815352
 H          3.29033526       -0.43360932       -1.72711638
 H          5.27772276       -0.94419360       -0.15499187
 H          5.57503287       -2.66565358        0.18588050
 H          5.54642495       -2.07168444       -1.48364637
 H         -0.72710291        4.43267794        2.64519868
 H         -2.30478673        3.63635975        2.61851117
 H         -0.93013576        2.83989500        3.40798106
 H         -1.57701545        4.48853555        0.21038832
 H          1.30357455       -2.20872643        3.14136080
 H          2.74072678       -2.65901649        2.22055090
 H          2.87621323       -1.46168904        3.51876118
 H          3.85998744        0.08091635        2.03458676
 H          4.24749187        2.64702244        1.51335919
 H          5.01760632        1.60184761        0.31932789
 H          3.98784521        2.94689654       -0.21566523
 H         -1.16907579        3.52508222       -3.28937059
 H         -2.45723441        4.17050265       -2.25274904
 H         -0.85934950        4.92242776       -2.23689510
 N         -2.64866074        0.24266537       -0.05923075
 N         -1.69119093       -1.68978441       -0.16097290
 N         -1.55169142       -0.36564945       -0.20649055
 C         -3.62265137       -0.69842480        0.09803946
 C         -3.00408898       -1.97377490        0.03226022
 C         -4.99918962       -0.58635324        0.29242840
 C         -3.73554424       -3.14916240        0.15568232
 C         -5.71133590       -1.75629910        0.41385661
 C         -5.09211206       -3.01288534        0.34660630
 H         -5.46908630        0.38188827        0.34379645
 H         -3.25835767       -4.11476038        0.10468422
 H         -6.77931697       -1.71486245        0.56598743
 H         -5.70227589       -3.89759611        0.44875735
 H         -0.87750607       -2.29475900       -0.28888768
          57
  -94.8058866233000       4.647957009630640E-003 !mtd8
 RU         0.20701081        0.53561937       -0.25963939
 O          0.85767906       -2.63772431       -1.03319334
 O          3.12262809       -3.27939189       -0.04840524
 O         -0.37938097        1.64664913        1.36619754
 O          0.81775329       -0.85222994        1.12899206
 O          1.98474285        1.56240261       -0.21617383
 O         -0.49332339        1.93952259       -1.58788639
 C          1.43883870       -1.51100973       -1.47974330
 C          3.60654089       -2.26454778       -0.58395212
 C         -0.83250204        2.80740919        1.26404677
 C          1.92816914       -0.77880328        1.70111104
 C          2.90378782        1.25071055        0.56712530
 C         -0.92191014        3.05114209       -1.21567916
 C          0.61905986       -0.56652392       -2.15369318
 C          2.81613627       -1.32779354       -1.30434175
 C          5.08712007       -1.98933096       -0.49672656
 C         -1.17304536        3.49442520        2.57538914
 C         -1.08651994        3.52741554        0.09499405
 C          2.21273118       -1.85485033        2.72647727
 C          2.94804469        0.15786348        1.45634997
 C          4.12737863        2.14942183        0.55174571
 C         -1.32760925        4.00243223       -2.32692545
 H         -0.31134798       -0.94820072       -2.57204167
 H          1.13520129        0.15366277       -2.78490611
 H          1.57386555       -3.13887733       -0.52930408
 H          3.28139569       -0.45293962       -1.72889699
 H          5.55559185       -2.69616376        0.18314985
 H          5.52877945       -2.10040470       -1.48583206
 H          5.26605811       -0.97303639       -0.15590807
 H         -0.63638549        4.43720537        2.64830624
 H         -2.24074803        3.69649374        2.61466046
 H         -0.89703226        2.85109813        3.40705462
 H         -1.49413209        4.52013880        0.21015295
 H          2.85344721       -1.48663320        3.52110487
 H          1.27693033       -2.22319969        3.13933751
 H          2.71321555       -2.68130021        2.22097341
 H          3.84888620        0.05370466        2.04332434
 H          5.02096171        1.56950128        0.33235336
 H          4.00025929        2.92114316       -0.20328885
 H          4.25298243        2.61661440        1.52600888
 H         -2.38628497        4.23493179       -2.24194132
 H         -0.76168712        4.92732199       -2.24806252
 H         -1.13431193        3.53787169       -3.28999468
 N         -2.65276291        0.25738047       -0.05969131
 N         -1.70619815       -1.68030954       -0.16356513
 N         -1.55944869       -0.35688079       -0.20869225
 C         -3.63174642       -0.67839023        0.09856698
 C         -3.02031547       -1.95712212        0.03147621
 C         -5.00738306       -0.55896517        0.29509119
 C         -3.75793906       -3.12858420        0.15562756
 C         -5.72567081       -1.72506443        0.41731388
 C         -5.11342596       -2.98501320        0.34872351
 H         -5.47195515        0.41178290        0.34747190
 H         -3.28604760       -4.09673033        0.10356039
 H         -6.79319161       -1.67791078        0.57102822
 H         -5.72826821       -3.86641743        0.45146203
 H         -0.89600971       -2.28985331       -0.29197195
          57
  -94.8058866174000       4.647927990942138E-003 !mtd8
 RU         0.20908047        0.53596154       -0.26228658
 O          0.85545734       -2.63733889       -1.03822775
 O          3.11712630       -3.27968669       -0.04773271
 O         -0.37359826        1.64734746        1.36465275
 O          0.82090480       -0.85080165        1.12692812
 O          1.98632028        1.56367459       -0.22088227
 O         -0.49850998        1.93752601       -1.58914633
 C          1.43789282       -1.51050236       -1.48297182
 C          3.60304221       -2.26521225       -0.58224981
 C         -0.82967452        2.80707100        1.26325081
 C          1.93021053       -0.77437205        1.70081378
 C          2.90429703        1.25476082        0.56476034
 C         -0.93495334        3.04586851       -1.21623192
 C          0.61970880       -0.56513002       -2.15743600
 C          2.81512319       -1.32840287       -1.30527109
 C          5.08355945       -1.99123378       -0.49091920
 C         -1.16145253        3.49633291        2.57565613
 C         -1.09458554        3.52352305        0.09452014
 C          2.21471615       -1.84826017        2.72849536
 C          2.94872224        0.16370907        1.45622718
 C          4.12622273        2.15579217        0.55068075
 C         -1.35661000        3.99112352       -2.32667641
 H         -0.31090617       -0.94541628       -2.57652642
 H          1.13695146        0.15527491       -2.78750519
 H          1.57073602       -3.13923214       -0.53357838
 H          3.28184015       -0.45384073       -1.72882904
 H          5.26344415       -0.96893973       -0.16937510
 H          5.54644460       -2.68632176        0.20473738
 H          5.53045862       -2.12339588       -1.47515707
 H         -0.87159681        2.85824328        3.40665414
 H         -0.63185711        4.44373060        2.63950205
 H         -2.23031949        3.68975798        2.62557139
 H         -1.50692405        4.51420987        0.21034099
 H          1.27866319       -2.21673243        3.14071913
 H          2.71662407       -2.67525141        2.22532698
 H          2.85386165       -1.47778318        3.52335635
 H          3.84864420        0.06236851        2.04508878
 H          5.02330232        1.57594142        0.34618355
 H          4.00418485        2.91952677       -0.21325213
 H          4.24123273        2.63362551        1.52113731
 H         -1.16406937        3.52693606       -3.29007554
 H         -2.41726166        4.21225835       -2.23589365
 H         -0.80032994        4.92221645       -2.25270422
 N         -2.65045004        0.25664416       -0.05606259
 N         -1.70351220       -1.68063278       -0.16382133
 N         -1.55729700       -0.35718881       -0.20840517
 C         -3.62873856       -0.67954979        0.10399767
 C         -3.01703614       -1.95802222        0.03409372
 C         -5.00395464       -0.56104174        0.30400604
 C         -3.75376605       -3.12996809        0.15878945
 C         -5.72141555       -1.72761011        0.42675978
 C         -5.10886284       -2.98724867        0.35530912
 H         -5.46915655        0.40928279        0.35831955
 H         -3.28133502       -4.09773929        0.10489112
 H         -6.78861609       -1.68099684        0.58278777
 H         -5.72310264       -3.86900056        0.45861647
 H         -0.89348547       -2.28985383       -0.29548197
          57
  -94.8058865796000       4.647742078600120E-003 !mtd2
 RU         0.20761951        0.53729398       -0.25855989
 O          0.86648696       -2.63534541       -1.03060102
 O          3.13341377       -3.27199759       -0.04775455
 O         -0.38282775        1.64718941        1.36659793
 O          0.82604101       -0.84628833        1.13094062
 O          1.98173005        1.57047417       -0.21963143
 O         -0.50219080        1.93558615       -1.58768859
 C          1.44472344       -1.50738314       -1.47778093
 C          3.61470455       -2.25615996       -0.58373687
 C         -0.85070863        2.80200894        1.26354977
 C          1.93722369       -0.76810536        1.70088612
 C          2.90391789        1.26260261        0.56143669
 C         -0.94499289        3.04191536       -1.21629409
 C          0.62236480       -0.56522672       -2.15185574
 C          2.82172829       -1.32110298       -1.30353496
 C          5.09460323       -1.97706627       -0.49676722
 C         -1.19838647        3.48617298        2.57452486
 C         -1.11545194        3.51718517        0.09395538
 C          2.22748810       -1.84138442        2.72759236
 C          2.95357819        0.17142392        1.45243093
 C          4.12529056        2.16423198        0.54061364
 C         -1.36224687        3.98725723       -2.32833967
 H         -0.30721484       -0.94941089       -2.56976845
 H          1.13648338        0.15597429       -2.78356544
 H          1.58428741       -3.13481658       -0.52721424
 H          3.28484342       -0.44542039       -1.72869695
 H          5.26995922       -0.96615802       -0.13830544
 H          5.56765915       -2.69328816        0.16998267
 H          5.53412668       -2.06847541       -1.48874171
 H         -2.26975845        3.66705979        2.61786541
 H         -0.90644694        2.85060085        3.40671121
 H         -0.68028093        4.43958184        2.64262304
 H         -1.53603897        4.50455980        0.20833619
 H          2.73026883       -2.66689249        2.22282491
 H          2.86802753       -1.46936589        3.52061510
 H          1.29368717       -2.21246424        3.14252671
 H          3.85599053        0.07111200        2.03768967
 H          4.25508531        2.63090964        1.51455354
 H          5.01895884        1.58646277        0.31583882
 H          3.99250157        2.93618560       -0.21319951
 H         -0.80650699        4.91846710       -2.25136681
 H         -1.16481360        3.52357312       -3.29099560
 H         -2.42333807        4.20811535       -2.24248078
 N         -2.65049596        0.24999174       -0.05709856
 N         -1.69882302       -1.68525370       -0.16011679
 N         -1.55542908       -0.36149724       -0.20500903
 C         -3.62723880       -0.68828152        0.09995545
 C         -3.01248975       -1.96543609        0.03326006
 C         -5.00341745       -0.57232478        0.29469097
 C         -3.74735956       -3.13877023        0.15598374
 C         -5.71897042       -1.74025392        0.41540371
 C         -5.10348262       -2.99863698        0.34715605
 H         -5.47046008        0.39725860        0.34672009
 H         -3.27297729       -4.10571065        0.10420163
 H         -6.78682269       -1.69580727        0.56758366
 H         -5.71627366       -3.88160752        0.44864194
 H         -0.88700651       -2.29267388       -0.28847591
          57
  -94.8058865588000       4.647639780810274E-003 !mtd3
 RU         0.20720143        0.53350280       -0.25791357
 O          0.85418745       -2.64212390       -1.02081361
 O          3.12414929       -3.27564668       -0.04271082
 O         -0.36752072        1.65197050        1.36699262
 O          0.82657762       -0.84757359        1.13361946
 O          1.98468098        1.56128002       -0.22985944
 O         -0.50544819        1.92982905       -1.58761810
 C          1.43192902       -1.51708663       -1.47582814
 C          3.60461036       -2.26301554       -0.58571020
 C         -0.82133548        2.81232591        1.26265786
 C          1.94042352       -0.77119397        1.69849702
 C          2.90864225        1.25328825        0.54910312
 C         -0.93756115        3.04074195       -1.21731499
 C          0.60819122       -0.57657620       -2.15030778
 C          2.81007521       -1.33172373       -1.30846113
 C          5.08544399       -1.98692452       -0.50690842
 C         -1.14540183        3.50811512        2.57358219
 C         -1.08991873        3.52438440        0.09209250
 C          2.23139818       -1.84145837        2.72810035
 C          2.95890759        0.16410762        1.44253442
 C          4.13110140        2.15329122        0.52345128
 C         -1.36187345        3.98247773       -2.32974803
 H         -0.32423688       -0.96057841       -2.56193836
 H          1.12052993        0.14106947       -2.78746263
 H          1.57344107       -3.13976419       -0.51759538
 H          3.27220669       -0.45892841       -1.74056840
 H          5.52890504       -2.15392903       -1.48752463
 H          5.26812730       -0.95458634       -0.22145299
 H          5.55000368       -2.65924315        0.20969877
 H         -0.85817536        2.87067996        3.40598993
 H         -0.60848030        4.45170074        2.63307303
 H         -2.21262538        3.70982964        2.62539011
 H         -1.49904143        4.51667431        0.20559579
 H          2.87361160       -1.46742340        3.51883088
 H          1.29797848       -2.21040505        3.14578187
 H          2.73262577       -2.66891773        2.22500135
 H          3.86358166        0.06248873        2.02398445
 H          4.24936532        2.63884791        1.48970916
 H          5.02736804        1.57156174        0.32087925
 H          4.00673236        2.91116262       -0.24594701
 H         -0.79965156        4.91067561       -2.26449624
 H         -1.17857294        3.51223285       -3.29201034
 H         -2.42053920        4.21028994       -2.23273828
 N         -2.65185822        0.25764169       -0.05063231
 N         -1.70741973       -1.68139048       -0.14867247
 N         -1.55886793       -0.35822365       -0.19511676
 C         -3.63267322       -0.67666877        0.10497769
 C         -3.02270793       -1.95627247        0.04143344
 C         -5.00903361       -0.55519834        0.29501936
 C         -3.76253831       -3.12662710        0.16277987
 C         -5.72957593       -1.72023385        0.41411366
 C         -5.11877531       -2.98105891        0.34906969
 H         -5.47249519        0.41622947        0.34453263
 H         -3.29179277       -4.09546319        0.11327769
 H         -6.79779779       -1.67150435        0.56234274
 H         -5.73538118       -3.86155663        0.44894250
 H         -0.89783614       -2.29216400       -0.27492291
          57
  -94.8058865356000       4.647525682085573E-003 !mtd1
 RU         0.20716205        0.53761401       -0.25802543
 O          0.86600784       -2.63541942       -1.02955648
 O          3.13298021       -3.27243594       -0.04741519
 O         -0.38293303        1.64793643        1.36696836
 O          0.82546242       -0.84594315        1.13152621
 O          1.98165611        1.57015346       -0.21986307
 O         -0.50275906        1.93574663       -1.58728098
 C          1.44430391       -1.50769619       -1.47722326
 C          3.61438716       -2.25676773       -0.58366851
 C         -0.84906473        2.80344092        1.26382463
 C          1.93719619       -0.76863267        1.70050576
 C          2.90444212        1.26132261        0.56008409
 C         -0.94403650        3.04274370       -1.21605193
 C          0.62179758       -0.56546001       -2.15104026
 C          2.82141009       -1.32166247       -1.30339236
 C          5.09450926       -1.97864089       -0.49776912
 C         -1.19481084        3.48874746        2.57470747
 C         -1.11310914        3.51872299        0.09411055
 C          2.22741169       -1.84202755        2.72708125
 C          2.95414610        0.16999058        1.45092400
 C          4.12691107        2.16141719        0.53745954
 C         -1.36146721        3.98792552       -2.32817054
 H         -0.30782602       -0.94971695       -2.56879308
 H          1.13580495        0.15566110       -2.78292938
 H          1.58395482       -3.13496932       -0.52638923
 H          3.28460951       -0.44623033       -1.72896931
 H          5.27105699       -0.96625436       -0.14416011
 H          5.56678790       -2.69231513        0.17225662
 H          5.53399289       -2.07537818       -1.48928730
 H         -0.90594221        2.85187529        3.40696952
 H         -0.67274070        4.43998001        2.64328826
 H         -2.26542118        3.67415196        2.61742545
 H         -1.53218927        4.50675413        0.20838262
 H          2.72817124       -2.66843398        2.22176129
 H          2.86973640       -1.47077674        3.51901163
 H          1.29368682       -2.21159387        3.14354078
 H          3.85719747        0.06875658        2.03502943
 H          5.01795195        1.58356996        0.30246036
 H          3.99044394        2.93844752       -0.21045987
 H          4.26437156        2.62118371        1.51358452
 H         -1.16135276        3.52538365       -3.29081969
 H         -2.42331806        4.20586562       -2.24396622
 H         -0.80839301        4.92055935       -2.24958262
 N         -2.65129089        0.25023843       -0.05684512
 N         -1.69919462       -1.68479852       -0.15937019
 N         -1.55603070       -0.36101918       -0.20426649
 C         -3.62792865       -0.68823559        0.09984905
 C         -3.01288121       -1.96525719        0.03351015
 C         -5.00424404       -0.57259618        0.29385635
 C         -3.74754466       -3.13876369        0.15584966
 C         -5.71960266       -1.74069087        0.41417425
 C         -5.10379943       -2.99894006        0.34630805
 H         -5.47154889        0.39687133        0.34565964
 H         -3.27293056       -4.10559853        0.10421430
 H         -6.78756266       -1.69649939        0.56567886
 H         -5.71648454       -3.88204776        0.44725467
 H         -0.88732479       -2.29222513       -0.28727007
          57
  -94.8058865331000       4.647513387122827E-003 !mtd11
 RU         0.20741003        0.53361265       -0.25686975
 O          0.85738814       -2.64157491       -1.01785285
 O          3.12928278       -3.27159510       -0.04161421
 O         -0.36953957        1.65157830        1.36755808
 O          0.82855375       -0.84585515        1.13550661
 O          1.98403379        1.56288951       -0.23028547
 O         -0.50615459        1.92883383       -1.58720316
 C          1.43339838       -1.51629092       -1.47445924
 C          3.60794481       -2.25896488       -0.58614732
 C         -0.82916978        2.80959524        1.26275724
 C          1.94276517       -0.76832008        1.69945228
 C          2.90924325        1.25545367        0.54741348
 C         -0.94137971        3.03868237       -1.21732166
 C          0.60802976       -0.57729412       -2.14900935
 C          2.81147713       -1.32913661       -1.30867349
 C          5.08860808       -1.98123805       -0.50992070
 C         -1.15987024        3.50301772        2.57327490
 C         -1.09839936        3.52105628        0.09197340
 C          2.23531576       -1.83730870        2.72994193
 C          2.96081506        0.16694954        1.44156035
 C          4.13143636        2.15575353        0.51959960
 C         -1.36469478        3.98019250       -2.33032749
 H         -0.32432387       -0.96260617       -2.55957915
 H          1.11899057        0.14048759       -2.78709650
 H          1.57760854       -3.13774643       -0.51460499
 H          3.27209081       -0.45617407       -1.74205896
 H          5.27055955       -0.94882330       -0.22425957
 H          5.55529289       -2.65333733        0.20550207
 H          5.53044745       -2.14713281       -1.49145082
 H         -0.87133507        2.86663832        3.40603481
 H         -0.62811910        4.44940091        2.63459456
 H         -2.22828040        3.69903123        2.62257512
 H         -1.51165288        4.51167341        0.20508684
 H          2.74209320       -2.66249162        2.22872371
 H          2.87317544       -1.46010960        3.52269445
 H          1.30227965       -2.21043167        3.14470454
 H          3.86612398        0.06591825        2.02212882
 H          4.00632628        2.91246744       -0.25081507
 H          4.25023158        2.64280466        1.48504650
 H          5.02772895        1.57398097        0.31730295
 H         -1.17488400        3.51215186       -3.29240610
 H         -2.42485854        4.20294588       -2.23790192
 H         -0.80709499        4.91087532       -2.26114896
 N         -2.65128127        0.25579523       -0.05030773
 N         -1.70578308       -1.68278316       -0.14729980
 N         -1.55783169       -0.35954502       -0.19358592
 C         -3.63182133       -0.67899123        0.10409114
 C         -3.02119103       -1.95830454        0.04114968
 C         -5.00847512       -0.55814692        0.29235919
 C         -3.76069386       -3.12899576        0.16118398
 C         -5.72869221       -1.72351478        0.41012235
 C         -5.11726530       -2.98405545        0.34555062
 H         -5.47238534        0.41308110        0.34153691
 H         -3.28948931       -4.09762361        0.11200982
 H         -6.79714072       -1.67527644        0.55684995
 H         -5.73365757       -3.86484175        0.44416205
 H         -0.89572090       -2.29307361       -0.27274265
          57
  -94.8058864961000       4.647331425658795E-003 !mtd2
 RU         0.20718162        0.53761315       -0.25917487
 O          0.86540994       -2.63484873       -1.03333539
 O          3.13092184       -3.27343667       -0.04884295
 O         -0.38134085        1.64837424        1.36611179
 O          0.82354866       -0.84742551        1.12979355
 O          1.98199903        1.56950047       -0.21842700
 O         -0.50297377        1.93603520       -1.58797362
 C          1.44456968       -1.50677472       -1.47904274
 C          3.61327083       -2.25719913       -0.58318298
 C         -0.84401894        2.80530517        1.26323836
 C          1.93479434       -0.77122198        1.69983323
 C          2.90354687        1.25991414        0.56269206
 C         -0.94464809        3.04282816       -1.21652332
 C          0.62318769       -0.56368149       -2.15295765
 C          2.82152175       -1.32127078       -1.30316652
 C          5.09321553       -1.97914798       -0.49407152
 C         -1.18428386        3.49269975        2.57446332
 C         -1.10997985        3.52002466        0.09363823
 C          2.22358454       -1.84584933        2.72549755
 C          2.95211869        0.16755010        1.45239006
 C          4.12605720        2.16002573        0.54286520
 C         -1.36627038        3.98646573       -2.32837663
 H         -0.30615967       -0.94712242       -2.57204663
 H          1.13816080        0.15794526       -2.78349136
 H          1.58251288       -3.13505776       -0.52966026
 H          3.28549513       -0.44549739       -1.72720009
 H          5.26935532       -0.96550039       -0.14394507
 H          5.56342320       -2.69059106        0.17978531
 H          5.53528164       -2.08000819       -1.48404446
 H         -0.89173475        2.85726870        3.40654116
 H         -0.66213488        4.44415086        2.63911370
 H         -2.25475567        3.67793705        2.62156401
 H         -1.52762023        4.50863585        0.20817552
 H          2.72504588       -2.67160045        2.21980108
 H          2.86480643       -1.47558777        3.51878309
 H          1.28928352       -2.21598333        3.14016905
 H          3.85447931        0.06560655        2.03743574
 H          4.26016768        2.62086674        1.51896424
 H          5.01800352        1.58212773        0.31149817
 H          3.99186042        2.93631186       -0.20623738
 H         -2.42938436        4.19839437       -2.24436522
 H         -0.81849212        4.92214445       -2.24926694
 H         -1.16358620        3.52533913       -3.29116949
 N         -2.65126234        0.25093421       -0.05591502
 N         -1.69981542       -1.68418499       -0.16305707
 N         -1.55647159       -0.36035898       -0.20657597
 C         -3.62772688       -0.68753287        0.10185030
 C         -3.01311398       -1.96459800        0.03250130
 C         -5.00350851       -0.57186138        0.29963707
 C         -3.74769210       -3.13810173        0.15541507
 C         -5.71876367       -1.73995080        0.42060082
 C         -5.10341599       -2.99825764        0.34962666
 H         -5.47046973        0.39764269        0.35379201
 H         -3.27340247       -4.10496626        0.10148163
 H         -6.78627339       -1.69571354        0.57518334
 H         -5.71598191       -3.88134982        0.45141165
 H         -0.88817633       -2.29153723       -0.29292190
          57
  -94.8058864705000       4.647205532130783E-003 !mtd8
 RU         0.20742612        0.53620100       -0.25752583
 O          0.86735339       -2.63789733       -1.01783530
 O          3.13871332       -3.26532296       -0.03988907
 O         -0.37555409        1.65050520        1.36730350
 O          0.83334161       -0.84097669        1.13495488
 O          1.98040099        1.57170251       -0.23043750
 O         -0.51306957        1.92827676       -1.58746354
 C          1.44195394       -1.51142670       -1.47322863
 C          3.61674694       -2.25204739       -0.58388425
 C         -0.84692922        2.80383664        1.26308535
 C          1.94753316       -0.76018033        1.69853425
 C          2.90709336        1.26687064        0.54645499
 C         -0.96086918        3.03291820       -1.21694658
 C          0.61553376       -0.57379448       -2.14853080
 C          2.81958034       -1.32226882       -1.30573396
 C          5.09730900       -1.97395478       -0.50756634
 C         -1.18410618        3.49338778        2.57400344
 C         -1.12401176        3.51266730        0.09258208
 C          2.24284383       -1.82805298        2.72933866
 C          2.96286492        0.17783283        1.43979721
 C          4.12618652        2.17134501        0.51845192
 C         -1.39373700        3.97089056       -2.32930342
 H         -0.31508116       -0.96135540       -2.56094344
 H          1.12587077        0.14549325       -2.78541857
 H          1.58797894       -3.13340401       -0.51439686
 H          3.27940874       -0.44849553       -1.73826508
 H          5.56324866       -2.64268015        0.21152547
 H          5.53984324       -2.14545182       -1.48783871
 H          5.27956424       -0.94015955       -0.22722731
 H         -2.25480485        3.67615481        2.62487839
 H         -0.88657373        2.86068650        3.40640433
 H         -0.66400325        4.44624637        2.63447933
 H         -1.54829282        4.49857151        0.20605185
 H          1.31098879       -2.19730619        3.15027483
 H          2.74350831       -2.65603508        2.22655236
 H          2.88676478       -1.45175089        3.51754337
 H          3.86903067        0.07925609        2.01946144
 H          5.02337780        1.59344915        0.30895711
 H          3.99529723        2.93166030       -0.24748150
 H          4.24772851        2.65353674        1.48597166
 H         -2.45753340        4.17716164       -2.24003824
 H         -0.85073699        4.90982050       -2.25580867
 H         -1.19371129        3.50816473       -3.29186977
 N         -2.64984700        0.24853777       -0.05076626
 N         -1.69831936       -1.68700382       -0.14957935
 N         -1.55453166       -0.36333416       -0.19509613
 C         -3.62734575       -0.68943012        0.10394098
 C         -3.01271659       -1.96671064        0.03989422
 C         -5.00416246       -0.57326899        0.29395088
 C         -3.74812362       -3.13999479        0.15993842
 C         -5.72029434       -1.74109075        0.41230073
 C         -5.10489484       -2.99965254        0.34623179
 H         -5.47149140        0.39629150        0.34396474
 H         -3.27353876       -4.10691253        0.10948491
 H         -6.78865498       -1.69634162        0.56074482
 H         -5.71829494       -3.88247279        0.44528254
 H         -0.88628970       -2.29465174       -0.27504400
          57
  -94.8058864448000       4.647079150252834E-003 !mtd11
 RU         0.20797112        0.53246174       -0.25963695
 O          0.85169787       -2.64185012       -1.02587441
 O          3.11969670       -3.27463636       -0.04274558
 O         -0.36681729        1.64865158        1.36681040
 O          0.82207613       -0.85205713        1.13085315
 O          1.98699116        1.55741709       -0.22592226
 O         -0.49906163        1.93330043       -1.58755522
 C          1.43019397       -1.51660680       -1.47933557
 C          3.60123991       -2.26167277       -0.58438105
 C         -0.81727948        2.81048825        1.26411033
 C          1.93475120       -0.77828779        1.69846363
 C          2.90841961        1.24693370        0.55507118
 C         -0.92709530        3.04523153       -1.21556624
 C          0.60777079       -0.57531320       -2.15408332
 C          2.80818989       -1.33121653       -1.30970636
 C          5.08203502       -1.98650659       -0.50268083
 C         -1.14319226        3.50374883        2.57591804
 C         -1.08053858        3.52630278        0.09466235
 C          2.22163390       -1.85093374        2.72669912
 C          2.95524335        0.15581959        1.44635093
 C          4.13096765        2.14695164        0.53616759
 C         -1.34474899        3.99145781       -2.32669408
 H         -0.32481233       -0.95808668       -2.56642238
 H          1.12101268        0.14265391       -2.79009393
 H          1.57010950       -3.13937821       -0.52124694
 H          3.27066027       -0.45825823       -1.74108917
 H          5.53359165       -2.20433339       -1.46973448
 H          5.26776267       -0.94249012       -0.26664253
 H          5.53710480       -2.62651348        0.24877147
 H         -0.85848695        2.86411372        3.40749258
 H         -0.60544161        4.44664191        2.63866133
 H         -2.21032620        3.70643565        2.62587902
 H         -1.48640359        4.51976969        0.20959573
 H          1.28690681       -2.21598945        3.14485755
 H          2.71838712       -2.68017074        2.22202231
 H          2.86641240       -1.48086571        3.51719412
 H          3.85853934        0.05180595        2.02945183
 H          4.01682359        2.89677539       -0.24265524
 H          4.23461028        2.64325530        1.49872683
 H          5.03056131        1.56397023        0.35342041
 H         -2.40290694        4.22270460       -2.23226442
 H         -0.77948985        4.91750040       -2.25720467
 H         -1.16021102        3.52318804       -3.28968240
 N         -2.65166816        0.26109910       -0.05284289
 N         -1.71015892       -1.67919578       -0.15414207
 N         -1.55979037       -0.35618963       -0.19972408
 C         -3.63349851       -0.67193228        0.10390056
 C         -3.02548366       -1.95236917        0.03832023
 C         -5.00930017       -0.54861394        0.29696275
 C         -3.76674149       -3.12173914        0.16055064
 C         -5.73122084       -1.71269591        0.41703575
 C         -5.12233480       -2.97437249        0.34992736
 H         -5.47126731        0.42337578        0.34810187
 H         -3.29751444       -4.09122800        0.10954619
 H         -6.79901179       -1.66251553        0.56776865
 H         -5.73995154       -3.85404483        0.45076546
 H         -0.90153666       -2.29099748       -0.28141250
          57
  -94.8058864431000       4.647070790475112E-003 !mtd8
 RU         0.20795314        0.53635745       -0.25828213
 O          0.87223565       -2.63438958       -1.02744570
 O          3.14237536       -3.26490353       -0.04741533
 O         -0.38376076        1.64505674        1.36722213
 O          0.83128302       -0.84466274        1.13158953
 O          1.97911740        1.57465161       -0.22118039
 O         -0.50677372        1.93223534       -1.58733077
 C          1.44747494       -1.50595984       -1.47713489
 C          3.62052936       -2.24848530       -0.58516021
 C         -0.85859469        2.79708923        1.26421185
 C          1.94328697       -0.76385580        1.69956538
 C          2.90278746        1.26980392        0.55931005
 C         -0.95622349        3.03576300       -1.21563632
 C          0.62230854       -0.56657642       -2.15155828
 C          2.82434144       -1.31623864       -1.30500687
 C          5.09993640       -1.96613865       -0.50074390
 C         -1.20865141        3.47965505        2.57537389
 C         -1.12885490        3.51013210        0.09465451
 C          2.23785683       -1.83638295        2.72582284
 C          2.95686967        0.17829994        1.44965577
 C          4.12085701        2.17586183        0.53830565
 C         -1.38062651        3.97824648       -2.32740700
 H         -0.30703674       -0.95333701       -2.56759107
 H          1.13397652        0.15499510       -2.78481437
 H          1.59190616       -3.13176226       -0.52475283
 H          3.28474095       -0.43998253       -1.73195452
 H          5.57333838       -2.67186850        0.17689537
 H          5.54010685       -2.07302024       -1.49096910
 H          5.27443420       -0.94961284       -0.15822052
 H         -0.91374249        2.84520839        3.40737374
 H         -0.69431943        4.43510861        2.64336755
 H         -2.28071249        3.65625576        2.61918702
 H         -1.55549168        4.49489480        0.20913150
 H          1.30574437       -2.20876847        3.14336491
 H          2.74045044       -2.66129488        2.21986165
 H          2.88001964       -1.46325590        3.51699811
 H          3.86038219        0.08037130        2.03360148
 H          4.24961436        2.64207881        1.51259308
 H          5.01651189        1.60162738        0.31241149
 H          3.98465280        2.94805235       -0.21466678
 H         -2.44448864        4.18659198       -2.24418735
 H         -0.83600936        4.91569721       -2.24737318
 H         -1.17540637        3.51833488       -3.29023993
 N         -2.64899380        0.24644870       -0.06074602
 N         -1.69615735       -1.68873746       -0.15358850
 N         -1.55330206       -0.36513222       -0.20347282
 C         -3.62571435       -0.69161731        0.09742340
 C         -3.01024924       -1.96876632        0.03758595
 C         -5.00246210       -0.57524997        0.28769433
 C         -3.74507915       -3.14177011        0.16355536
 C         -5.71798139       -1.74288119        0.41133194
 C         -5.10178171       -3.00127538        0.35043701
 H         -5.46990436        0.39442099        0.33415664
 H         -3.27033042       -4.10880240        0.11729326
 H         -6.78629279       -1.69816101        0.56015456
 H         -5.71452465       -3.88401344        0.45412294
 H         -0.88386540       -2.29603974       -0.27855370
          57
  -94.8058863618000       4.646671014469658E-003 !mtd8
 RU         0.20853447        0.53762990       -0.25867366
 O          0.86823756       -2.63481353       -1.02672377
 O          3.13633751       -3.26582810       -0.04216460
 O         -0.37825620        1.64976287        1.36623971
 O          0.83151909       -0.84210512        1.13255686
 O          1.98169668        1.57266116       -0.22634946
 O         -0.51060720        1.93086495       -1.58814905
 C          1.44507840       -1.50720307       -1.47686044
 C          3.61649621       -2.25163262       -0.58234387
 C         -0.85277126        2.80181130        1.26256618
 C          1.94336895       -0.76087093        1.70068542
 C          2.90617616        1.26702702        0.55285256
 C         -0.96250544        3.03376778       -1.21730562
 C          0.62110247       -0.56706682       -2.15165335
 C          2.82223174       -1.31967706       -1.30476930
 C          5.09656524       -1.97256628       -0.49929200
 C         -1.19471594        3.48869779        2.57361692
 C         -1.12958298        3.51145031        0.09241291
 C          2.23575937       -1.82989922        2.73123844
 C          2.95869247        0.17840755        1.44688673
 C          4.12713156        2.16909360        0.52656873
 C         -1.39633175        3.97121010       -2.32969732
 H         -0.30875990       -0.95255525       -2.56768885
 H          1.13364232        0.15386694       -2.78491007
 H          1.58650983       -3.13204183       -0.52192773
 H          3.28427440       -0.44504726       -1.73323061
 H          5.56643085       -2.66859111        0.19070013
 H          5.53794451       -2.09838697       -1.48681293
 H          5.27438845       -0.95099264       -0.17425420
 H         -2.26632717        3.66651353        2.62296751
 H         -0.89568808        2.85652090        3.40587359
 H         -0.67907755        4.44386881        2.63575447
 H         -1.55708738        4.49590107        0.20630641
 H          1.30283779       -2.19688804        3.15181226
 H          2.73446891       -2.65900571        2.22819970
 H          2.88025715       -1.45536147        3.51986861
 H          3.86263205        0.08035506        2.03013789
 H          3.99503499        2.93512819       -0.23337262
 H          4.25479361        2.64362100        1.49702349
 H          5.02166806        1.59026448        0.30822059
 H         -0.85498617        4.91103837       -2.25567772
 H         -1.19468749        3.50898897       -3.29218080
 H         -2.46054550        4.17562562       -2.24123676
 N         -2.64869870        0.24744275       -0.04938143
 N         -1.69603919       -1.68701493       -0.15839921
 N         -1.55341758       -0.36309814       -0.19985025
 C         -3.62484705       -0.69179227        0.10570577
 C         -3.00947954       -1.96841561        0.03476193
 C         -5.00094994       -0.57726113        0.30185790
 C         -3.74357980       -3.14257659        0.15407094
 C         -5.71575396       -1.74599846        0.41922969
 C         -5.09968238       -3.00383952        0.34636108
 H         -5.46857662        0.39184050        0.35749432
 H         -3.26860475       -4.10902929        0.09866988
 H         -6.78351788       -1.70261599        0.57233352
 H         -5.71198573       -3.88746240        0.44508961
 H         -0.88390069       -2.29356191       -0.28945914
          57
  -94.8058863598000       4.646661180277718E-003 !mtd8
 RU         0.20844533        0.53651229       -0.26077359
 O          0.85742197       -2.63709996       -1.03767736
 O          3.11980972       -3.28026783       -0.04969701
 O         -0.37817811        1.64727626        1.36518322
 O          0.81972581       -0.85095608        1.12799874
 O          1.98561318        1.56428729       -0.21744042
 O         -0.49436119        1.93954463       -1.58862403
 C          1.43940424       -1.50991800       -1.48198845
 C          3.60503702       -2.26470876       -0.58279710
 C         -0.83683781        2.80587663        1.26319640
 C          1.92926219       -0.77570128        1.70159155
 C          2.90367730        1.25452385        0.56780560
 C         -0.92874985        3.04892352       -1.21641968
 C          0.62074875       -0.56430906       -2.15564889
 C          2.81651476       -1.32738025       -1.30442205
 C          5.08520662       -1.98903493       -0.49044099
 C         -1.17934174        3.49162885        2.57466720
 C         -1.09537816        3.52440275        0.09423608
 C          2.21428401       -1.85155227        2.72705748
 C          2.94790234        0.16257413        1.45814046
 C          4.12604634        2.15495085        0.55401283
 C         -1.34032773        3.99768336       -2.32767001
 H         -0.30972521       -0.94481290       -2.57490859
 H          1.13771407        0.15633513       -2.78566170
 H          1.57299263       -3.13893861       -0.53321811
 H          3.28276821       -0.45216577       -1.72713351
 H          5.26198353       -0.97599239       -0.13894511
 H          5.55297241       -2.70179208        0.18367653
 H          5.52917923       -2.08948854       -1.47957367
 H         -0.89264989        2.85298972        3.40635572
 H         -0.65362897        4.44084147        2.64366284
 H         -2.24926430        3.68103704        2.61790520
 H         -1.50820234        4.51494268        0.20949552
 H          2.85296592       -1.48222534        3.52285873
 H          1.27840853       -2.22176628        3.13817466
 H          2.71710172       -2.67700681        2.22229770
 H          3.84782432        0.06034583        2.04689512
 H          5.02077445        1.57622598        0.33609111
 H          3.99900459        2.92628633       -0.20141800
 H          4.24954713        2.62261108        1.52832549
 H         -1.13852011        3.53673887       -3.29074482
 H         -2.40195519        4.21795464       -2.24625907
 H         -0.78529392        4.92881031       -2.24529583
 N         -2.65115220        0.25610531       -0.05713492
 N         -1.70311635       -1.68060506       -0.16568864
 N         -1.55759962       -0.35705384       -0.20926239
 C         -3.62901290       -0.68075556        0.10160687
 C         -3.01660191       -1.95883072        0.03127996
 C         -5.00437566       -0.56295122        0.30097084
 C         -3.75286272       -3.13121560        0.15480558
 C         -5.72135552       -1.72993771        0.42237333
 C         -5.10812720       -2.98922602        0.35045400
 H         -5.46977765        0.40725469        0.35589695
 H         -3.28008741       -4.09878726        0.10019934
 H         -6.78864128       -1.68403896        0.57802211
 H         -5.72200522       -3.87136202        0.45263218
 H         -0.89268715       -2.28942019       -0.29687653
          57
  -94.8058863588000       4.646656263189552E-003 !mtd9
 RU         0.20686398        0.53442599       -0.25665316
 O          0.86147778       -2.64068622       -1.01660462
 O          3.13333412       -3.27160149       -0.04167168
 O         -0.37297245        1.65168052        1.36728173
 O          0.83139977       -0.84332011        1.13589999
 O          1.98121232        1.56759496       -0.23045265
 O         -0.51016538        1.92739387       -1.58750269
 C          1.43732322       -1.51513426       -1.47267394
 C          3.61204042       -2.25870564       -0.58573438
 C         -0.83504417        2.80868980        1.26209943
 C          1.94618143       -0.76419177        1.69848456
 C          2.90747554        1.26222691        0.54677681
 C         -0.94838909        3.03619428       -1.21806990
 C          0.61167219       -0.57643374       -2.14749171
 C          2.81531563       -1.32780884       -1.30657934
 C          5.09288628       -1.98189935       -0.51018326
 C         -1.16726885        3.50179643        2.57241386
 C         -1.10612856        3.51895407        0.09103397
 C          2.24147306       -1.83305262        2.72837725
 C          2.96226855        0.17310534        1.44001780
 C          4.12724880        2.16577259        0.51894648
 C         -1.37432187        3.97622815       -2.33134150
 H         -0.31982634       -0.96276222       -2.55909953
 H          1.12265533        0.14171021       -2.78520258
 H          1.58205530       -3.13739093       -0.51421049
 H          3.27590025       -0.45453272       -1.73933982
 H          5.27592241       -0.94926457       -0.22600844
 H          5.55923546       -2.65354775        0.20590243
 H          5.53428642       -2.14965887       -1.49161847
 H         -2.23658134        3.69270259        2.62287635
 H         -0.87475278        2.86748215        3.40536700
 H         -0.64000381        4.45077740        2.63225816
 H         -1.52170375        4.50865481        0.20369544
 H          1.30968413       -2.20242666        3.14938853
 H          2.74197048       -2.66063726        2.22468751
 H          2.88578742       -1.45743611        3.51671172
 H          3.86841531        0.07361658        2.01954023
 H          3.99894385        2.92369008       -0.24976715
 H          4.24612594        2.65119287        1.48520026
 H          5.02476851        1.58678486        0.31411972
 H         -2.43403740        4.19993481       -2.23626163
 H         -0.81583700        4.90664344       -2.26511483
 H         -1.18740541        3.50668699       -3.29324058
 N         -2.65119086        0.25228367       -0.05127968
 N         -1.70348780       -1.68530115       -0.14661812
 N         -1.55699197       -0.36193019       -0.19372453
 C         -3.63073882       -0.68346878        0.10334634
 C         -3.01870467       -1.96217573        0.04141655
 C         -5.00755842       -0.56379117        0.29131884
 C         -3.75708591       -3.13344387        0.16283962
 C         -5.72656646       -1.72973325        0.41048876
 C         -5.11375734       -2.98969943        0.34734222
 H         -5.47240648        0.40706309        0.33921712
 H         -3.28503339       -4.10170211        0.11464795
 H         -6.79504909       -1.68247758        0.55741736
 H         -5.72912052       -3.87105286        0.44756627
 H         -0.89271405       -2.29462965       -0.27219109
          57
  -94.8058863379000       4.646553497663914E-003 !mtd2
 RU         0.20914330        0.53428767       -0.26086496
 O          0.85966475       -2.63695949       -1.03279125
 O          3.12561068       -3.26690838       -0.04417973
 O         -0.37337509        1.64438605        1.36697358
 O          0.82270509       -0.85174287        1.12837243
 O          1.98615178        1.56252769       -0.22050222
 O         -0.49825794        1.93658761       -1.58706521
 C          1.43715795       -1.50972778       -1.48257953
 C          3.60689207       -2.25165703       -0.58199717
 C         -0.83535982        2.80185935        1.26608543
 C          1.93415365       -0.77760593        1.69827261
 C          2.90712383        1.25115047        0.56067787
 C         -0.93647402        3.04393348       -1.21323178
 C          0.61477808       -0.56845887       -2.15724514
 C          2.81440177       -1.32200083       -1.30878419
 C          5.08684515       -1.97410059       -0.49434851
 C         -1.17440004        3.48721893        2.57870964
 C         -1.10058813        3.51894687        0.09788425
 C          2.22044233       -1.85178631        2.72505102
 C          2.95410769        0.15803320        1.44950102
 C          4.12808698        2.15336072        0.54608917
 C         -1.35497142        3.99129257       -2.32310076
 H         -0.31645991       -0.95165113       -2.57223154
 H          1.12815545        0.15196609       -2.79034291
 H          1.57788695       -3.13383181       -0.52699651
 H          3.27628161       -0.44734703       -1.73735811
 H          5.53635314       -2.59868334        0.27329420
 H          5.54542714       -2.21324985       -1.45312356
 H          5.27149284       -0.92543497       -0.27947515
 H         -0.64709193        4.43557783        2.64712339
 H         -2.24387863        3.67828166        2.62447259
 H         -0.88669211        2.84779703        3.40942638
 H         -1.51626776        4.50816304        0.21432996
 H          1.28538354       -2.21842556        3.14109520
 H          2.71867660       -2.67972608        2.21968194
 H          2.86364838       -1.48251483        3.51718007
 H          3.85667198        0.05371875        2.03363409
 H          5.03185539        1.57070463        0.38467867
 H          4.02284165        2.89285393       -0.24379586
 H          4.21609267        2.66310602        1.50326473
 H         -2.41657093        4.20961140       -2.23665600
 H         -0.80127708        4.92349913       -2.24395281
 H         -1.15689285        3.53017740       -3.28685493
 N         -2.64995237        0.25666873       -0.05601112
 N         -1.70449933       -1.68151391       -0.16113343
 N         -1.55700397       -0.35812502       -0.20559239
 C         -3.62944410       -0.67861609        0.10182218
 C         -3.01877989       -1.95765178        0.03382189
 C         -5.00501500       -0.55842516        0.29828683
 C         -3.75719247       -3.12873549        0.15687286
 C         -5.72408915       -1.72415693        0.41934575
 C         -5.11263732       -2.98443336        0.34977069
 H         -5.46894528        0.41259430        0.35135236
 H         -3.28593019       -4.09714289        0.10403033
 H         -6.79161055       -1.67643253        0.57285239
 H         -5.72808634       -3.86552169        0.45154863
 H         -0.89468176       -2.29145164       -0.29005904
          57
  -94.8058862791000       4.646264389413792E-003 !mtd4
 RU         0.20858856        0.53318050       -0.25986191
 O          0.85773256       -2.63840836       -1.02965936
 O          3.12474149       -3.27061957       -0.04434518
 O         -0.37011047        1.64619674        1.36735872
 O          0.82684646       -0.84976582        1.13037026
 O          1.98466962        1.56320591       -0.22631148
 O         -0.50427664        1.93194468       -1.58685092
 C          1.43560748       -1.51175464       -1.48046336
 C          3.60593980       -2.25605808       -0.58315860
 C         -0.82845225        2.80500046        1.26544225
 C          1.93901575       -0.77225876        1.69844387
 C          2.90792220        1.25424300        0.55309435
 C         -0.94168421        3.03994905       -1.21399635
 C          0.61315029       -0.57073185       -2.15538659
 C          2.81315815       -1.32518959       -1.30828385
 C          5.08567738       -1.97676275       -0.49583488
 C         -1.15832392        3.49532693        2.57779955
 C         -1.09806327        3.51925529        0.09649025
 C          2.22883742       -1.84329970        2.72757856
 C          2.95709887        0.16431685        1.44566424
 C          4.13067463        2.15392110        0.52917341
 C         -1.36904554        3.98244851       -2.32457561
 H         -0.31845190       -0.95397350       -2.56951990
 H          1.12627987        0.14910710       -2.78936584
 H          1.57608933       -3.13605491       -0.52506736
 H          3.27573322       -0.45109874       -1.73732533
 H          5.54879010       -2.65357883        0.21746701
 H          5.53414215       -2.13393532       -1.47575341
 H          5.26393331       -0.94635421       -0.20068180
 H         -0.86303406        2.85989220        3.40893961
 H         -0.63237124        4.44497585        2.63808606
 H         -2.22781568        3.68445646        2.63119108
 H         -1.51162399        4.50943544        0.21214300
 H          1.29535039       -2.20797990        3.14885957
 H          2.72428791       -2.67326063        2.22278878
 H          2.87574147       -1.47198804        3.51569760
 H          3.86065764        0.06290113        2.02888489
 H          4.24726150        2.64020368        1.49526830
 H          5.02719612        1.57184127        0.32871763
 H          4.00793648        2.91124327       -0.24101471
 H         -0.82474125        4.92019429       -2.24667237
 H         -1.16725543        3.52211613       -3.28795109
 H         -2.43281418        4.19013240       -2.23788352
 N         -2.64935107        0.25609336       -0.05472486
 N         -1.70570272       -1.68322486       -0.15518610
 N         -1.55679211       -0.36012203       -0.20137253
 C         -3.63013424       -0.67793232        0.10259733
 C         -3.02068534       -1.95775483        0.03795551
 C         -5.00588014       -0.55583209        0.29645803
 C         -3.76056317       -3.12775255        0.16236324
 C         -5.72637655       -1.72053147        0.41897126
 C         -5.11610495       -2.98157590        0.35314117
 H         -5.46885023        0.41582488        0.34648679
 H         -3.29041557       -4.09682682        0.11192808
 H         -6.79405826       -1.67129177        0.57052955
 H         -5.73257186       -3.86178930        0.45579675
 H         -0.89619156       -2.29378658       -0.28257011
          57
  -94.8058862590000       4.646165565792248E-003 !mtd2
 RU         0.20725761        0.53372629       -0.25717767
 O          0.85703287       -2.64044109       -1.02171212
 O          3.12765209       -3.27027759       -0.04261523
 O         -0.37222048        1.64920027        1.36809066
 O          0.82396799       -0.84943323        1.13350223
 O          1.98523827        1.56051053       -0.22466280
 O         -0.49981577        1.93323533       -1.58647755
 C          1.43337616       -1.51467944       -1.47656424
 C          3.60699609       -2.25698646       -0.58562777
 C         -0.82921454        2.80837396        1.26442328
 C          1.93754364       -0.77535105        1.69927066
 C          2.90878106        1.24972749        0.55371493
 C         -0.93105414        3.04425754       -1.21548701
 C          0.60878056       -0.57480285       -2.15073108
 C          2.81130953       -1.32736364       -1.30907863
 C          5.08781904       -1.98083981       -0.50842215
 C         -1.16423139        3.49896487        2.57534306
 C         -1.09151936        3.52376471        0.09444968
 C          2.22642096       -1.84793611        2.72702249
 C          2.95755492        0.15876506        1.44507102
 C          4.13164773        2.14921568        0.53127660
 C         -1.34570598        3.99058403       -2.32768053
 H         -0.32341754       -0.95933706       -2.56238275
 H          1.12040673        0.14363625       -2.78752613
 H          1.57692804       -3.13690057       -0.51816844
 H          3.27188869       -0.45394522       -1.74155220
 H          5.54550090       -2.61955624        0.24255624
 H          5.53670534       -2.19981058       -1.47650575
 H          5.27368811       -0.93636757       -0.27448668
 H         -2.23218374        3.69860004        2.61979134
 H         -0.88211935        2.85908316        3.40761616
 H         -0.62948085        4.44328619        2.64225078
 H         -1.50195353        4.51545421        0.20852167
 H          1.29262907       -2.21114513        3.14898463
 H          2.71976859       -2.67833422        2.22077142
 H          2.87496490       -1.47867077        3.51483826
 H          3.86215166        0.05467682        2.02611550
 H          4.23665402        2.64764361        1.49259480
 H          5.03080281        1.56548761        0.34875833
 H          4.01679740        2.89740034       -0.24901796
 H         -2.40645425        4.21338120       -2.24202940
 H         -0.78828314        4.92073927       -2.25060815
 H         -1.14931095        3.52636614       -3.29029702
 N         -2.65240912        0.25775325       -0.05481832
 N         -1.70714591       -1.68099775       -0.15148878
 N         -1.55908476       -0.35775068       -0.19845268
 C         -3.63296885       -0.67689806        0.10052645
 C         -3.02248120       -1.95631100        0.03779038
 C         -5.00943728       -0.55584162        0.29013384
 C         -3.76191693       -3.12688665        0.15949782
 C         -5.72959077       -1.72108513        0.40947005
 C         -5.11830060       -2.98171552        0.34510907
 H         -5.47326811        0.41544841        0.33905865
 H         -3.29078851       -4.09558294        0.11066284
 H         -6.79785453       -1.67269685        0.55753744
 H         -5.73459978       -3.86237596        0.44545789
 H         -0.89731812       -2.29158632       -0.27690492
          57
  -94.8058861701000       4.645728505149774E-003 !mtd2
 RU         0.20731316        0.53412012       -0.25748775
 O          0.85647712       -2.64034745       -1.02266715
 O          3.12657754       -3.27263574       -0.04388024
 O         -0.37315847        1.64992258        1.36719639
 O          0.82272819       -0.84936504        1.13345885
 O          1.98534050        1.56077392       -0.22321717
 O         -0.49939053        1.93314027       -1.58746864
 C          1.43357322       -1.51448067       -1.47651527
 C          3.60659311       -2.25953840       -0.58647364
 C         -0.82870048        2.80960079        1.26287248
 C          1.93594892       -0.77563133        1.69992057
 C          2.90794134        1.25018992        0.55636393
 C         -0.93004580        3.04460080       -1.21709550
 C          0.60983829       -0.57409381       -2.15093127
 C          2.81152989       -1.32815222       -1.30840736
 C          5.08747977       -1.98356333       -0.50897884
 C         -1.16264882        3.50148394        2.57342854
 C         -1.08955422        3.52506192        0.09260976
 C          2.22450189       -1.84849585        2.72750087
 C          2.95607220        0.15874681        1.44710333
 C          4.13030445        2.15043683        0.53608309
 C         -1.34554607        3.98988758       -2.32982358
 H         -0.32228041       -0.95799750       -2.56334121
 H          1.12218001        0.14442583       -2.78706568
 H          1.57594561       -3.13761502       -0.51927409
 H          3.27301469       -0.45467296       -1.73981397
 H          5.53133084       -2.16255854       -1.48736909
 H          5.27119111       -0.94821276       -0.23555551
 H          5.55103066       -2.64841785        0.21518961
 H         -0.90008379        2.85337412        3.40566828
 H         -0.60938126        4.43453235        2.64852200
 H         -2.22651437        3.72271861        2.60937744
 H         -1.49867510        4.51733785        0.20628599
 H          1.29010783       -2.21948956        3.14111464
 H          2.72833205       -2.67403493        2.22385181
 H          2.86371377       -1.47594331        3.52137211
 H          3.85990751        0.05458792        2.02938540
 H          4.01533469        2.89995729       -0.24289595
 H          4.23461816        2.64715828        1.49835852
 H          5.02988322        1.56763357        0.35270762
 H         -0.79514271        4.92384317       -2.24923343
 H         -1.14219668        3.52813474       -3.29216506
 H         -2.40824298        4.20496958       -2.24840751
 N         -2.65227801        0.25776494       -0.05374090
 N         -1.70690234       -1.68073188       -0.15326110
 N         -1.55903425       -0.35746028       -0.19903413
 C         -3.63253405       -0.67713131        0.10194706
 C         -3.02197083       -1.95638895        0.03730554
 C         -5.00882192       -0.55652615        0.29312205
 C         -3.76106608       -3.12721862        0.15847233
 C         -5.72864292       -1.72201694        0.41210744
 C         -5.11725097       -2.98249368        0.34575892
 H         -5.47279230        0.41459777        0.34358473
 H         -3.28978438       -4.09575296        0.10822250
 H         -6.79676739       -1.67394768        0.56136890
 H         -5.73330321       -3.86337374        0.44578874
 H         -0.89701618       -2.29109742       -0.27967875
          57
  -94.8058861137000       4.645451246188591E-003 !md5
 RU         0.20904311        0.53856269       -0.26045828
 O          0.87438037       -2.62965866       -1.03604584
 O          3.13760263       -3.26170499       -0.04324091
 O         -0.38644966        1.64233036        1.36701540
 O          0.82977476       -0.84418759        1.12881535
 O          1.98025689        1.57656952       -0.21936533
 O         -0.50683774        1.93631224       -1.58693737
 C          1.45207013       -1.50024228       -1.48037795
 C          3.61975108       -2.24516536       -0.57741820
 C         -0.86580453        2.79264368        1.26640707
 C          1.94011449       -0.76325069        1.69979686
 C          2.90433491        1.26811822        0.55916827
 C         -0.96171371        3.03693083       -1.21292957
 C          0.63039023       -0.55881501       -2.15593475
 C          2.82845681       -1.31202476       -1.30139506
 C          5.09936635       -1.96647935       -0.48573529
 C         -1.21999051        3.47045890        2.57889823
 C         -1.13813144        3.50725061        0.09824127
 C          2.23065147       -1.83357791        2.72945455
 C          2.95591590        0.17667523        1.44979823
 C          4.12514835        2.17043342        0.53650791
 C         -1.38969415        3.97992756       -2.32291295
 H         -0.29749802       -0.94351061       -2.57704756
 H          1.14509387        0.16477096       -2.78438857
 H          1.59120925       -3.12736888       -0.52924069
 H          3.29176278       -0.43598364       -1.72555259
 H          5.56001673       -2.64365083        0.22883748
 H          5.55043015       -2.12447397       -1.46435614
 H          5.27777870       -0.93619566       -0.19033721
 H         -2.29467790        3.62935160        2.62741743
 H         -0.91155361        2.84100085        3.40979005
 H         -0.72117404        4.43421634        2.64432724
 H         -1.56955427        4.48970384        0.21461367
 H          1.29687054       -2.20474449        3.14432777
 H          2.73487095       -2.65975203        2.22726674
 H          2.86986528       -1.45868400        3.52217455
 H          3.85912756        0.07684914        2.03383340
 H          3.99686911        2.93384403       -0.22674586
 H          4.24670912        2.64861879        1.50596542
 H          5.02131557        1.59140565        0.32569093
 H         -1.16661201        3.53018741       -3.28657152
 H         -2.45808400        4.16828685       -2.24976745
 H         -0.86325150        4.92650783       -2.23075083
 N         -2.64718732        0.24476192       -0.05525771
 N         -1.69405005       -1.68915845       -0.16945057
 N         -1.55199515       -0.36510657       -0.20942592
 C         -3.62244212       -0.69503577        0.10166248
 C         -3.00676008       -1.97134140        0.02769847
 C         -4.99787151       -0.58100128        0.30272395
 C         -3.74022037       -3.14575417        0.14869183
 C         -5.71190990       -1.74997880        0.42217314
 C         -5.09563556       -3.00753195        0.34624887
 H         -5.46546229        0.38798912        0.36063122
 H         -3.26535755       -4.11212711        0.09100944
 H         -6.77908121       -1.70702916        0.57948926
 H         -5.70723401       -3.89142372        0.44693617
 H         -0.88149281       -2.29488143       -0.30137711
          57
  -94.8058860808000       4.645289519406988E-003 !md7
 RU         0.20905409        0.53532239       -0.26115738
 O          0.86398102       -2.63457009       -1.03601725
 O          3.12902363       -3.26403116       -0.04458429
 O         -0.37774306        1.64358742        1.36642982
 O          0.82087885       -0.85216564        1.12738305
 O          1.98549341        1.56431643       -0.21625195
 O         -0.49699638        1.93809526       -1.58757007
 C          1.44132491       -1.50619615       -1.48321100
 C          3.61035215       -2.24778231       -0.58045136
 C         -0.84229056        2.79998682        1.26552216
 C          1.93164680       -0.77895108        1.69866832
 C          2.90565152        1.25168060        0.56534646
 C         -0.93817436        3.04431976       -1.21374560
 C          0.61937305       -0.56481049       -2.15815641
 C          2.81815254       -1.31763371       -1.30694333
 C          5.09008335       -1.96968578       -0.49081787
 C         -1.18583228        3.48343989        2.57796055
 C         -1.10648592        3.51763721        0.09738524
 C          2.21659681       -1.85433779        2.72454930
 C          2.95194017        0.15695998        1.45227824
 C          4.12689306        2.15355122        0.55326451
 C         -1.35597200        3.99177105       -2.32380512
 H         -0.31076059       -0.94823431       -2.57539755
 H          1.13328575        0.15693737       -2.78930291
 H          1.58162769       -3.13160955       -0.52967436
 H          3.27996219       -0.44209337       -1.73376341
 H          5.53811134       -2.59104549        0.28029703
 H          5.55052921       -2.21327628       -1.44760428
 H          5.27453562       -0.92013729       -0.28024709
 H         -0.66166905        4.43341218        2.64802888
 H         -2.25600428        3.67106748        2.62174845
 H         -0.89776119        2.84434589        3.40879611
 H         -1.52464067        4.50580852        0.21381633
 H          2.85600785       -1.48494430        3.51970132
 H          1.28083471       -2.22379133        3.13650051
 H          2.71863597       -2.68021554        2.21959586
 H          3.85402020        0.05161283        2.03697627
 H          4.22101011        2.65361113        1.51490027
 H          5.02918241        1.57169191        0.38077625
 H          4.01796527        2.90061995       -0.22894503
 H         -1.15368551        3.53229465       -3.28747107
 H         -2.41845505        4.20698438       -2.24037197
 H         -0.80517627        4.92545152       -2.24193403
 N         -2.64951659        0.25492279       -0.05432470
 N         -1.70308917       -1.68223632       -0.16912384
 N         -1.55656510       -0.35861026       -0.20910106
 C         -3.62791191       -0.68157069        0.10304657
 C         -3.01663126       -1.95996192        0.02866273
 C         -5.00288370       -0.56296474        0.30458957
 C         -3.75396629       -3.13194528        0.14951265
 C         -5.72082892       -1.72957768        0.42383280
 C         -5.10886996       -2.98920710        0.34734415
 H         -5.46719815        0.40756966        0.36295287
 H         -3.28232101       -4.09987085        0.09144789
 H         -6.78781587       -1.68307878        0.58138228
 H         -5.72344714       -3.87105592        0.44779311
 H         -0.89292714       -2.29120054       -0.30066410
          57
  -94.8058859900000       4.644843202493436E-003 !mtd6
 RU         0.20737537        0.53541380       -0.25726300
 O          0.86039193       -2.63970789       -1.02203865
 O          3.13019686       -3.27442287       -0.04468021
 O         -0.37394423        1.65155874        1.36690239
 O          0.83014911       -0.84438985        1.13404775
 O          1.98232856        1.56749442       -0.22877370
 O         -0.50815968        1.92946393       -1.58776578
 C          1.43780708       -1.51362051       -1.47494824
 C          3.61036039       -2.26069130       -0.58572056
 C         -0.83652975        2.80836929        1.26211784
 C          1.94355288       -0.76503414        1.69946454
 C          2.90694466        1.26190506        0.55032264
 C         -0.94740240        3.03776163       -1.21801919
 C          0.61374228       -0.57302276       -2.14906687
 C          2.81559901       -1.32774588       -1.30622450
 C          5.09074512       -1.98254424       -0.50475364
 C         -1.17055767        3.50039118        2.57252426
 C         -1.10688044        3.51937740        0.09128138
 C          2.23728601       -1.83532010        2.72829493
 C          2.95935500        0.17338212        1.44441362
 C          4.12796182        2.16382361        0.52331387
 C         -1.37327438        3.97798268       -2.33112224
 H         -0.31755189       -0.95781620       -2.56256600
 H          1.12608730        0.14591777       -2.78477641
 H          1.57961937       -3.13790884       -0.51938479
 H          3.27781263       -0.45385309       -1.73602899
 H          5.56390179       -2.69051585        0.17068401
 H          5.52822660       -2.08877559       -1.49620253
 H          5.26864716       -0.96705353       -0.16093419
 H         -0.64560431        4.45060451        2.63268978
 H         -2.24033545        3.68869717        2.62273932
 H         -0.87681284        2.86657915        3.40541979
 H         -1.52338806        4.50863989        0.20430402
 H          2.73541482       -2.66361907        2.22346377
 H          2.88312445       -1.46203151        3.51639618
 H          1.30509132       -2.20306120        3.14974710
 H          3.86382224        0.07457093        2.02673538
 H          5.02320156        1.58442976        0.30953096
 H          3.99747120        2.92695027       -0.23984029
 H          4.25289641        2.64226857        1.49222738
 H         -0.82281989        4.91263845       -2.25871230
 H         -1.17700120        3.51266956       -3.29322711
 H         -2.43538401        4.19275562       -2.24195743
 N         -2.65076061        0.25237670       -0.05182444
 N         -1.70205747       -1.68461103       -0.14914452
 N         -1.55636474       -0.36119843       -0.19583629
 C         -3.62957683       -0.68403634        0.10369694
 C         -3.01681998       -1.96231761        0.04058798
 C         -5.00623301       -0.56548087        0.29342501
 C         -3.75412751       -3.13423748        0.16218820
 C         -5.72426735       -1.73204124        0.41274420
 C         -5.11071089       -2.99155279        0.34820829
 H         -5.47180903        0.40495464        0.34259298
 H         -3.28126147       -4.10206101        0.11313463
 H         -6.79261116       -1.68557644        0.56082521
 H         -5.72541172       -3.87335086        0.44834582
 H         -0.89109025       -2.29352932       -0.27566334
          57
  -94.8058859826000       4.644806830511911E-003 !mtd10
 RU         0.20902908        0.53293923       -0.26258509
 O          0.85324422       -2.63873876       -1.03772200
 O          3.11650507       -3.27439416       -0.04499681
 O         -0.37230841        1.64253917        1.36604933
 O          0.81538530       -0.85701319        1.12587950
 O          1.98858648        1.55650603       -0.21675437
 O         -0.48911615        1.94088383       -1.58769945
 C          1.43405284       -1.51209352       -1.48481625
 C          3.60055677       -2.25950014       -0.58073791
 C         -0.82409508        2.80409152        1.26632280
 C          1.92502075       -0.78547450        1.69959126
 C          2.90590346        1.24277974        0.56785928
 C         -0.91607710        3.05225930       -1.21283748
 C          0.61481310       -0.56812505       -2.15963915
 C          2.81125916       -1.32745701       -1.30809521
 C          5.08065448       -1.98361436       -0.48928134
 C         -1.16207510        3.48921509        2.57932760
 C         -1.07859922        3.52634613        0.09885611
 C          2.20622380       -1.86148061        2.72589555
 C          2.94736369        0.14886563        1.45587151
 C          4.12866917        2.14262225        0.55846124
 C         -1.32192414        4.00617071       -2.32179807
 H         -0.31659906       -0.94882176       -2.57653010
 H          1.13085638        0.15167096       -2.79130052
 H          1.56905322       -3.13798756       -0.53123831
 H          3.27580926       -0.45308739       -1.73439003
 H          5.26454303       -0.93894822       -0.25481879
 H          5.53066528       -2.62165556        0.26690295
 H          5.53901728       -2.20409230       -1.45255168
 H         -0.88330376        2.84515852        3.40951194
 H         -0.62656427        4.43264101        2.65217190
 H         -2.22996718        3.68973628        2.62146878
 H         -1.48477788        4.51940196        0.21620818
 H          2.71427073       -2.68518477        2.22349007
 H          2.83901442       -1.49102947        3.52586131
 H          1.26877483       -2.23419529        3.13101568
 H          3.84738589        0.04235721        2.04355509
 H          4.21680186        2.64831386        1.51772167
 H          5.03142806        1.55881612        0.39559963
 H          4.02596430        2.88539647       -0.22865109
 H         -1.13021139        3.54327229       -3.28598357
 H         -2.38027349        4.23957616       -2.23516196
 H         -0.75497157        4.93033284       -2.24179382
 N         -2.65086330        0.26243295       -0.05755853
 N         -1.71023271       -1.67776354       -0.16847043
 N         -1.55975415       -0.35464848       -0.21089217
 C         -3.63213575       -0.67083264        0.10122166
 C         -3.02464142       -1.95118628        0.02950227
 C         -5.00683129       -0.54778164        0.30199498
 C         -3.76541611       -3.12074617        0.15276828
 C         -5.72823038       -1.71203544        0.42345827
 C         -5.11993634       -2.97361480        0.34997234
 H         -5.46833956        0.42422166        0.35805640
 H         -3.29657193       -4.09016599        0.09698673
 H         -6.79514881       -1.66208222        0.58041572
 H         -5.73711247       -3.85343790        0.45224970
 H         -0.90197801       -2.28941123       -0.29919054
          57
  -94.8058859689000       4.644739493970108E-003 !mtd7
 RU         0.20944555        0.53303234       -0.25940660
 O          0.85388365       -2.64180038       -1.02439265
 O          3.12291405       -3.27145259       -0.04344404
 O         -0.36561638        1.65014018        1.36632004
 O          0.82746435       -0.84884510        1.13196604
 O          1.98675941        1.56099894       -0.22878553
 O         -0.50301319        1.93028481       -1.58822316
 C          1.43054155       -1.51624306       -1.47937317
 C          3.60299461       -2.25830229       -0.58612526
 C         -0.82564246        2.80815980        1.26272425
 C          1.94028841       -0.77212813        1.69883762
 C          2.90862753        1.25430598        0.55322819
 C         -0.94008212        3.03897342       -1.21706253
 C          0.60661558       -0.57603966       -2.15369014
 C          2.80849301       -1.32927370       -1.31150721
 C          5.08338892       -1.98113628       -0.50514435
 C         -1.15516899        3.50048229        2.57411551
 C         -1.09664309        3.52014848        0.09273295
 C          2.23047375       -1.84348773        2.72753331
 C          2.95829793        0.16440379        1.44578898
 C          4.12865034        2.15777571        0.53399482
 C         -1.36590838        3.98052208       -2.32906542
 H         -0.32649185       -0.95938176       -2.56431541
 H          1.11853721        0.14182338       -2.79089094
 H          1.57381366       -3.13813379       -0.52037736
 H          3.26953905       -0.45597136       -1.74376757
 H          5.54107523       -2.62706982        0.23960924
 H          5.53352358       -2.18849017       -1.47511538
 H          5.26714439       -0.93899944       -0.25934297
 H         -0.62537750        4.44798982        2.63470187
 H         -2.22392900        3.69412773        2.62558015
 H         -0.86367964        2.86441721        3.40609485
 H         -1.51094499        4.51020531        0.20689009
 H          2.87014722       -1.46962904        3.52040368
 H          1.29657894       -2.21451132        3.14231050
 H          2.73417205       -2.66945153        2.22438585
 H          3.86179460        0.06349753        2.02913636
 H          4.23674868        2.64759237        1.49936219
 H          5.02853646        1.57816203        0.34194847
 H          4.00847697        2.91244677       -0.23920816
 H         -2.42624745        4.20178944       -2.23519211
 H         -0.80944646        4.91190891       -2.26015468
 H         -1.17667366        3.51316895       -3.29160043
 N         -2.64985676        0.25804329       -0.05151109
 N         -1.70558283       -1.68108389       -0.14892556
 N         -1.55697153       -0.35798661       -0.19649603
 C         -3.63061676       -0.67611386        0.10543208
 C         -3.02068674       -1.95575433        0.04223810
 C         -5.00687393       -0.55448167        0.29615824
 C         -3.76039481       -3.12606602        0.16480219
 C         -5.72737762       -1.71949534        0.41593933
 C         -5.11656579       -2.98037014        0.35147658
 H         -5.47022737        0.41703362        0.34550986
 H         -3.28955170       -4.09487931        0.11565686
 H         -6.79555526       -1.67081580        0.56439959
 H         -5.73315040       -3.86080434        0.45194971
 H         -0.89645014       -2.29238073       -0.27620247
          57
  -94.8058859342000       4.644568945264662E-003 !md8
 RU         0.20734857        0.53847623       -0.25769461
 O          0.87102635       -2.63382091       -1.02914765
 O          3.13897052       -3.26876549       -0.04756297
 O         -0.38562492        1.64784850        1.36689981
 O          0.82849099       -0.84362405        1.13205846
 O          1.98003205        1.57415683       -0.22024092
 O         -0.50591936        1.93433522       -1.58754211
 C          1.44806575       -1.50526433       -1.47644709
 C          3.61919892       -2.25269628       -0.58402379
 C         -0.85845850        2.80059354        1.26328899
 C          1.94027455       -0.76430107        1.70059913
 C          2.90356226        1.26719437        0.55954398
 C         -0.95417436        3.03865018       -1.21666470
 C          0.62449236       -0.56409948       -2.15045635
 C          2.82495152       -1.31779696       -1.30268164
 C          5.09899230       -1.97272140       -0.49820201
 C         -1.20768896        3.48453499        2.57394866
 C         -1.12699600        3.51372596        0.09331063
 C          2.23309720       -1.83738473        2.72677854
 C          2.95543042        0.17616889        1.45065586
 C          4.12402409        2.16996334        0.53704815
 C         -1.37667438        3.98113908       -2.32915933
 H         -0.30446762       -0.94962033       -2.56852887
 H          1.13769242        0.15779529       -2.78212474
 H          1.58950536       -3.13282909       -0.52633354
 H          3.28721380       -0.44169986       -1.72791291
 H          5.27391227       -0.96391947       -0.13353513
 H          5.57392117       -2.69252747        0.16334557
 H          5.53687359       -2.05725597       -1.49148648
 H         -2.27946447        3.66297918        2.61731467
 H         -0.91407513        2.85010867        3.40641530
 H         -0.69176918        4.43917684        2.64150292
 H         -1.55234900        4.49911427        0.20718299
 H          1.30017866       -2.21089044        3.14151263
 H          2.73791537       -2.66148481        2.22174216
 H          2.87269921       -1.46413553        3.51997670
 H          3.85869600        0.07681304        2.03476232
 H          5.01734749        1.59322082        0.30824728
 H          3.98839414        2.94328086       -0.21486799
 H          4.25651693        2.63471823        1.51153788
 H         -1.16784921        3.52212025       -3.29164268
 H         -2.44121017        4.18729979       -2.24901644
 H         -0.83418714        4.91962922       -2.24695522
 N         -2.65032762        0.24652151       -0.05704297
 N         -1.69561907       -1.68722020       -0.15919186
 N         -1.55422485       -0.36333397       -0.20432912
 C         -3.62570425       -0.69322910        0.09974933
 C         -3.00895838       -1.96945382        0.03365101
 C         -5.00213799       -0.57934479        0.29387012
 C         -3.74206706       -3.14387831        0.15629982
 C         -5.71595063       -1.74836009        0.41455591
 C         -5.09850733       -3.00579306        0.34684980
 H         -5.47073243        0.38950976        0.34549568
 H         -3.26625313       -4.11013482        0.10490393
 H         -6.78393248       -1.70549127        0.56629462
 H         -5.70994961       -3.88970904        0.44824369
 H         -0.88296856       -2.29365792       -0.28681258
          57
  -94.8058859181000       4.644489816695170E-003 !mtd8
 RU         0.20854313        0.53233561       -0.26298546
 O          0.84538807       -2.64174068       -1.03708183
 O          3.10666844       -3.28383647       -0.04561179
 O         -0.36585558        1.64627501        1.36516884
 O          0.81522664       -0.85723509        1.12573551
 O          1.98948648        1.55365204       -0.22114525
 O         -0.49138806        1.93882571       -1.58865932
 C          1.42884502       -1.51655298       -1.48431755
 C          3.59349731       -2.27028622       -0.58146857
 C         -0.80711916        2.81177715        1.26461259
 C          1.92522500       -0.78563993        1.69890809
 C          2.90619787        1.24123950        0.56462918
 C         -0.91210000        3.05288999       -1.21473528
 C          0.61166981       -0.57073721       -2.15913698
 C          2.80658786       -1.33557575       -1.30793174
 C          5.07434348       -1.99843922       -0.49021064
 C         -1.13036123        3.50414115        2.57753330
 C         -1.06318128        3.53232188        0.09640655
 C          2.20614985       -1.86137505        2.72554149
 C          2.94733924        0.14862890        1.45433326
 C          4.12966269        2.14015233        0.55372767
 C         -1.32222215        4.00439359       -2.32417737
 H         -0.32056838       -0.94951182       -2.57593312
 H          1.12934828        0.14764522       -2.79110759
 H          1.56030927       -3.14279078       -0.53083019
 H          3.27354614       -0.46243216       -1.73412129
 H          5.52961211       -2.20063699       -1.45886819
 H          5.25990446       -0.95854869       -0.23627089
 H          5.52561049       -2.65069391        0.25295703
 H         -0.58657357        4.44335179        2.64311768
 H         -2.19623101        3.71365438        2.62663700
 H         -0.85093499        2.86075583        3.40802127
 H         -1.46170549        4.52855436        0.21308451
 H          1.26927913       -2.22279681        3.14208601
 H          2.69924769       -2.69214299        2.21977812
 H          2.85191231       -1.49594108        3.51734194
 H          3.84739616        0.04317085        2.04217154
 H          4.01668691        2.89632916       -0.21909961
 H          4.23396185        2.62826227        1.52036623
 H          5.02849835        1.55750461        0.36603542
 H         -1.13935810        3.53727079       -3.28804362
 H         -2.37899825        4.24218625       -2.23064102
 H         -0.75116289        4.92665345       -2.25169112
 N         -2.65169409        0.26557200       -0.05506115
 N         -1.71359115       -1.67590124       -0.16472637
 N         -1.56142021       -0.35302895       -0.20813553
 C         -3.63416407       -0.66632676        0.10443470
 C         -3.02831226       -1.94750635        0.03352446
 C         -5.00872316       -0.54145558        0.30506842
 C         -3.77051633       -3.11607349        0.15769839
 C         -5.73155714       -1.70473552        0.42730213
 C         -5.12484608       -2.96713124        0.35479407
 H         -5.46905955        0.43113983        0.36042086
 H         -3.30287266       -4.08610942        0.10261641
 H         -6.79841521       -1.65335734        0.58417105
 H         -5.74310655       -3.84611346        0.45774742
 H         -0.90624422       -2.28869292       -0.29587907
          57
  -94.8058858753000       4.644279469099045E-003 !mtd3
 RU         0.20881449        0.53447967       -0.26036678
 O          0.86100266       -2.63671976       -1.03579455
 O          3.12762293       -3.26629538       -0.04724137
 O         -0.37643018        1.64348618        1.36725236
 O          0.82019022       -0.85428380        1.12707179
 O          1.98637378        1.56158276       -0.21618640
 O         -0.49454694        1.93869400       -1.58672021
 C          1.43798455       -1.50853814       -1.48379701
 C          3.60790303       -2.24924265       -0.58247640
 C         -0.83752475        2.80131432        1.26640412
 C          1.93165676       -0.78279978        1.69731314
 C          2.90614304        1.24857343        0.56576226
 C         -0.93080388        3.04681703       -1.21286528
 C          0.61529488       -0.56680582       -2.15739806
 C          2.81495228       -1.31984651       -1.30907216
 C          5.08701319       -1.96835102       -0.49093911
 C         -1.18144608        3.48481281        2.57872723
 C         -1.09789382        3.52045696        0.09835413
 C          2.21758919       -1.86105712        2.71989408
 C          2.95192545        0.15344019        1.45216936
 C          4.12722105        2.15067363        0.55474712
 C         -1.34340416        3.99658488       -2.32288639
 H         -0.31565664       -0.94997439       -2.57308973
 H          1.12853467        0.15444329       -2.78967927
 H          1.57921842       -3.13410839       -0.53077046
 H          3.27614763       -0.44403503       -1.73602421
 H          5.54808982       -2.20112298       -1.45005224
 H          5.26825110       -0.92028326       -0.27024479
 H          5.53675134       -2.59548917        0.27447877
 H         -0.88898573        2.84803023        3.40980700
 H         -0.66211292        4.43754314        2.64678539
 H         -2.25254277        3.66694137        2.62416395
 H         -1.51235163        4.51018989        0.21475571
 H          1.28241285       -2.23078649        3.13289888
 H          2.71763263       -2.68611019        2.21155112
 H          2.85926427       -1.49461332        3.51456237
 H          3.85389608        0.04745535        2.03691483
 H          5.03080515        1.56845944        0.39065306
 H          4.02194412        2.89327710       -0.23220262
 H          4.21566404        2.65647566        1.51396521
 H         -2.40317971        4.22326901       -2.23589933
 H         -0.78233518        4.92447138       -2.24453545
 H         -1.14925079        3.53358460       -3.28654449
 N         -2.65063889        0.25732810       -0.05761474
 N         -1.70509807       -1.68071847       -0.16388079
 N         -1.55767192       -0.35726384       -0.20779647
 C         -3.63000727       -0.67811091        0.10023766
 C         -3.01925623       -1.95704697        0.03151112
 C         -5.00544415       -0.55808611        0.29768012
 C         -3.75744226       -3.12825102        0.15483599
 C         -5.72429964       -1.72393346        0.41905539
 C         -5.11276790       -2.98412144        0.34877172
 H         -5.46941252        0.41288769        0.35126850
 H         -3.28610001       -4.09659406        0.10144906
 H         -6.79170343       -1.67640657        0.57343527
 H         -5.72806941       -3.86526891        0.45093301
 H         -0.89567483       -2.29106698       -0.29288546
          57
  -94.8058858224000       4.644019496514008E-003 !md4
 RU         0.20703960        0.53820909       -0.25551780
 O          0.87957964       -2.63226081       -1.02418667
 O          3.15186643       -3.25961192       -0.04738352
 O         -0.39123759        1.64536954        1.36865743
 O          0.83346737       -0.84113445        1.13461101
 O          1.97666556        1.57912000       -0.21961932
 O         -0.50921001        1.93195106       -1.58597855
 C          1.45241011       -1.50272203       -1.47402330
 C          3.62766720       -2.24187409       -0.58470913
 C         -0.87365399        2.79410313        1.26456678
 C          1.94674360       -0.76006956        1.69994466
 C          2.90362330        1.27291505        0.55636389
 C         -0.96290549        3.03415967       -1.21540226
 C          0.62503335       -0.56474929       -2.14784955
 C          2.82899542       -1.31042054       -1.30284260
 C          5.10705913       -1.95848743       -0.50358014
 C         -1.23458552        3.47307388        2.57464035
 C         -1.14301913        3.50673021        0.09447496
 C          2.24341723       -1.83117461        2.72711959
 C          2.96040701        0.18106175        1.44617367
 C          4.12248040        2.17780209        0.53033865
 C         -1.38485523        3.97626688       -2.32839167
 H         -0.30330136       -0.95357912       -2.56427407
 H          1.13518761        0.15801461       -2.78096845
 H          1.60073639       -3.12866479       -0.52258951
 H          3.28740501       -0.43333990       -1.73018169
 H          5.54766201       -2.08486464       -1.49139742
 H          5.28250228       -0.93594894       -0.18043666
 H          5.57963375       -2.65227868        0.18681528
 H         -0.93549862        2.84186881        3.40761448
 H         -0.73117554        4.43419947        2.64420663
 H         -2.30872653        3.63771169        2.61502608
 H         -1.57504455        4.48924756        0.20798053
 H          2.74869297       -2.65513858        2.22231241
 H          2.88399454       -1.45555823        3.51845387
 H          1.31197966       -2.20559528        3.14439583
 H          3.86607880        0.08217228        2.02657452
 H          5.01659686        1.60259306        0.30053795
 H          3.98378541        2.95016954       -0.22204565
 H          4.25592803        2.64386898        1.50412951
 H         -2.45120342        4.17528563       -2.25406748
 H         -0.84902196        4.91811188       -2.24110085
 H         -1.16750722        3.52054688       -3.29057076
 N         -2.64922433        0.24186092       -0.06029976
 N         -1.69235080       -1.69134760       -0.15298546
 N         -1.55204766       -0.36735198       -0.20172448
 C         -3.62432517       -0.69828688        0.09556847
 C         -3.00624684       -1.97415583        0.03555129
 C         -5.00162228       -0.58469767        0.28346452
 C         -3.73917883       -3.14866518        0.15868996
 C         -5.71524064       -1.75380493        0.40420256
 C         -5.09654417       -3.01094331        0.34287541
 H         -5.47087875        0.38408894        0.33021590
 H         -3.26261300       -4.11479593        0.11223428
 H         -6.78395282       -1.71127385        0.55077867
 H         -5.70782961       -3.89500576        0.44396173
 H         -0.87874951       -2.29695462       -0.27739307
          57
  -94.8058858074000       4.643945782948270E-003 !mtd4
 RU         0.20591759        0.53443995       -0.25682543
 O          0.85856779       -2.63998712       -1.02114684
 O          3.12986300       -3.27253606       -0.04437911
 O         -0.37241022        1.65197799        1.36746768
 O          0.82296740       -0.84816459        1.13423907
 O          1.98360638        1.56172091       -0.22457312
 O         -0.50430548        1.93141378       -1.58712559
 C          1.43526222       -1.51399392       -1.47509622
 C          3.60904233       -2.25872542       -0.58622698
 C         -0.82433117        2.81305310        1.26274397
 C          1.93730424       -0.77497300        1.69841453
 C          2.90804020        1.25017742        0.55240710
 C         -0.93584779        3.04270452       -1.21723307
 C          0.61081648       -0.57398970       -2.14936177
 C          2.81314513       -1.32713796       -1.30715064
 C          5.08993523       -1.98241834       -0.50927603
 C         -1.15038661        3.50863413        2.57330439
 C         -1.08981395        3.52604051        0.09203943
 C          2.22720797       -1.84720619        2.72627920
 C          2.95768656        0.15846212        1.44282978
 C          4.13138078        2.14897793        0.52853158
 C         -1.35764928        3.98495010       -2.33018510
 H         -0.32063614       -0.95891526       -2.56230783
 H          1.12283927        0.14490737       -2.78536125
 H          1.57806674       -3.13743773       -0.51837502
 H          3.27422637       -0.45346509       -1.73856897
 H          5.55274621       -2.64268760        0.21958178
 H          5.53446514       -2.16856297       -1.48605335
 H          5.27404949       -0.94534073       -0.24284495
 H         -0.85789485        2.87415964        3.40613350
 H         -0.61987944        4.45593345        2.63069920
 H         -2.21893369        3.70309660        2.62650198
 H         -1.49784080        4.51882200        0.20523082
 H          2.73593933       -2.67050140        2.22393821
 H          2.86255169       -1.47221390        3.52212653
 H          1.29306948       -2.22198190        3.13707774
 H          3.86297896        0.05342507        2.02268923
 H          5.02821418        1.56599804        0.33243607
 H          4.01083198        2.90425326       -0.24401337
 H          4.24544290        2.63816092        1.49350349
 H         -1.16667522        3.51754047       -3.29234635
 H         -2.41802968        4.20724361       -2.23892754
 H         -0.80050439        4.91577338       -2.25969828
 N         -2.65345807        0.25653436       -0.05218302
 N         -1.70726389       -1.68153420       -0.15224745
 N         -1.55991964       -0.35812950       -0.19761170
 C         -3.63334042       -0.67882029        0.10310562
 C         -3.02219899       -1.95780618        0.03850927
 C         -5.00969439       -0.55877184        0.29408887
 C         -3.76090447       -3.12891479        0.15951930
 C         -5.72907350       -1.72454323        0.41310119
 C         -5.11714424       -2.98474456        0.34689181
 H         -5.47401602        0.41218770        0.34465837
 H         -3.28935424       -4.09735132        0.10897084
 H         -6.79722217       -1.67689522        0.56230569
 H         -5.73285216       -3.86588052        0.44673758
 H         -0.89716079       -2.29164519       -0.27799249
          57
  -94.8058857122000       4.643477974683795E-003 !mtd12
 RU         0.20804487        0.53765367       -0.25948669
 O          0.86859237       -2.63390822       -1.03262793
 O          3.13437464       -3.27066273       -0.04756642
 O         -0.38395943        1.64568594        1.36636008
 O          0.82688198       -0.84588641        1.12983467
 O          1.98131429        1.57222553       -0.21967593
 O         -0.50342218        1.93588233       -1.58783086
 C          1.44706846       -1.50560033       -1.47864144
 C          3.61617510       -2.25460756       -0.58267511
 C         -0.85451813        2.79948021        1.26412242
 C          1.93733647       -0.76628639        1.70098630
 C          2.90324911        1.26510702        0.56197729
 C         -0.94934849        3.04068672       -1.21561589
 C          0.62511044       -0.56332275       -2.15307820
 C          2.82388512       -1.31925010       -1.30287470
 C          5.09586458       -1.97516249       -0.49347296
 C         -1.20313552        3.48224855        2.57555418
 C         -1.12111121        3.51464846        0.09493380
 C          2.22773129       -1.83898213        2.72827463
 C          2.95295385        0.17428919        1.45339714
 C          4.12396312        2.16757146        0.54150561
 C         -1.37031332        3.98522395       -2.32694964
 H         -0.30389425       -0.94758926       -2.57218937
 H          1.13961923        0.15852139       -2.78372849
 H          1.58591332       -3.13331137       -0.52843009
 H          3.28745266       -0.44334318       -1.72707897
 H          5.26999337       -0.96817927       -0.12345595
 H          5.56976554       -2.69804257        0.16543476
 H          5.53542507       -2.05457082       -1.48640172
 H         -0.68397886        4.43497315        2.64546697
 H         -2.27432086        3.66435431        2.61791944
 H         -0.91273585        2.84533859        3.40725772
 H         -1.54440722        4.50079643        0.20992880
 H          2.86700056       -1.46601314        3.52188143
 H          1.29391559       -2.21101459        3.14232474
 H          2.73196001       -2.66406819        2.22427181
 H          3.85480717        0.07503289        2.03971274
 H          5.01905885        1.58982767        0.32268594
 H          3.99316773        2.93615160       -0.21605215
 H          4.24957243        2.63879921        1.51379290
 H         -2.43522768        4.19017237       -2.24840811
 H         -0.82891273        4.92405298       -2.24172834
 H         -1.15932477        3.52836615       -3.28999178
 N         -2.64962510        0.24847637       -0.05789001
 N         -1.69722014       -1.68634209       -0.16227738
 N         -1.55441675       -0.36253294       -0.20688376
 C         -3.62583315       -0.69023948        0.09980282
 C         -3.01060415       -1.96712484        0.03229592
 C         -5.00182814       -0.57487477        0.29617797
 C         -3.74483627       -3.14076933        0.15585283
 C         -5.71671898       -1.74310788        0.41786903
 C         -5.10076310       -3.00122259        0.34884109
 H         -5.46921586        0.39451128        0.34882323
 H         -3.27012519       -4.10751449        0.10341481
 H         -6.78437465       -1.69911646        0.57155946
 H         -5.71303570       -3.88445190        0.45122232
 H         -0.88511195       -2.29322388       -0.29140302
          57
  -94.8058856859000       4.643348746053335E-003 !md7
 RU         0.20831273        0.54022719       -0.25730193
 O          0.88478516       -2.62769802       -1.03101463
 O          3.15413317       -3.25381264       -0.04765578
 O         -0.39381386        1.64437209        1.36749948
 O          0.83478144       -0.84033159        1.13163101
 O          1.97617446        1.58393990       -0.21614053
 O         -0.51110990        1.93316670       -1.58692269
 C          1.45770242       -1.49669163       -1.47735002
 C          3.63097377       -2.23509388       -0.58248000
 C         -0.88445168        2.78971073        1.26409229
 C          1.94740248       -0.75953045        1.69835987
 C          2.90203632        1.27811523        0.56127757
 C         -0.97633752        3.03034508       -1.21560682
 C          0.63139622       -0.55846703       -2.15165613
 C          2.83383049       -1.30364236       -1.30215349
 C          5.10994442       -1.95154982       -0.49634338
 C         -1.24762114        3.46635995        2.57477284
 C         -1.16108485        3.50024244        0.09449381
 C          2.24419511       -1.83355535        2.72236379
 C          2.95983627        0.18388286        1.44820104
 C          4.11774689        2.18733337        0.54193562
 C         -1.40810347        3.96862981       -2.32810174
 H         -0.29596195       -0.94678522       -2.57064285
 H          1.14230683        0.16644741       -2.78167263
 H          1.60500158       -3.12390167       -0.52777627
 H          3.29264039       -0.42563423       -1.72712626
 H          5.28589480       -0.92125047       -0.19947123
 H          5.57597867       -2.62865708        0.21478348
 H          5.55741749       -2.10572088       -1.47722188
 H         -2.32284046        3.62311539        2.61734082
 H         -0.94216791        2.83763198        3.40729887
 H         -0.75113127        4.43116802        2.64299039
 H         -1.60191672        4.47875005        0.20867979
 H          2.89447233       -1.46415372        3.50851966
 H          1.31347169       -2.20122379        3.14700307
 H          2.73835746       -2.66103683        2.21233751
 H          3.86493752        0.08528909        2.02948497
 H          4.23141028        2.66835581        1.51101605
 H          5.01849055        1.61341469        0.33697762
 H          3.98842698        2.94858792       -0.22328619
 H         -2.47837218        4.14715679       -2.25969298
 H         -0.89090017        4.92000763       -2.23459980
 H         -1.17694319        3.52029126       -3.29039349
 N         -2.64756607        0.23817506       -0.05804785
 N         -1.68734465       -1.69283058       -0.16101912
 N         -1.54971451       -0.36849590       -0.20573005
 C         -3.62017778       -0.70437291        0.09880756
 C         -2.99983889       -1.97881668        0.03224792
 C         -4.99685668       -0.59425408        0.29331790
 C         -3.72976532       -3.15525903        0.15469447
 C         -5.70744413       -1.76522479        0.41389370
 C         -5.08652462       -3.02092529        0.34565916
 H         -5.46801979        0.37333866        0.34532914
 H         -3.25133624       -4.12020051        0.10294192
 H         -6.77549994       -1.72534378        0.56591684
 H         -5.69555518       -3.90651719        0.44693910
 H         -0.87275937       -2.29659308       -0.28861550
          57
  -94.8058856785000       4.643312385844149E-003 !mtd5
 RU         0.20938304        0.53500448       -0.26118622
 O          0.86456704       -2.63455995       -1.03584310
 O          3.13076841       -3.26237634       -0.04583679
 O         -0.37771465        1.64260382        1.36675160
 O          0.82117897       -0.85270770        1.12715671
 O          1.98561464        1.56433838       -0.21574190
 O         -0.49651469        1.93816364       -1.58728959
 C          1.44097087       -1.50607690       -1.48382998
 C          3.61107498       -2.24597124       -0.58232097
 C         -0.84352252        2.79856040        1.26608707
 C          1.93191106       -0.77945649        1.69856817
 C          2.90538213        1.25210450        0.56652440
 C         -0.93872324        3.04384010       -1.21311546
 C          0.61813095       -0.56527499       -2.15848330
 C          2.81780473       -1.31660097       -1.30859936
 C          5.09059176       -1.96654760       -0.49348643
 C         -1.18779716        3.48124487        2.57873430
 C         -1.10801853        3.51640742        0.09818487
 C          2.21725340       -1.85572773        2.72339301
 C          2.95177849        0.15710926        1.45308290
 C          4.12527243        2.15582076        0.55669483
 C         -1.35693256        3.99144696       -2.32288990
 H         -0.31231995       -0.94915901       -2.57461027
 H          1.13116243        0.15648858       -2.79032146
 H          1.58298669       -3.13124125       -0.53023844
 H          3.27870650       -0.44078194       -1.73584589
 H          5.27418141       -0.91663914       -0.28393613
 H          5.53952467       -2.58691143        0.27790413
 H          5.55078081       -2.21051756       -1.45030676
 H         -2.25860417        3.66502686        2.62352252
 H         -0.89674589        2.84330577        3.40942144
 H         -0.66697674        4.43309627        2.64808084
 H         -1.52704880        4.50417318        0.21489479
 H          1.28172775       -2.22496472        3.13609236
 H          2.71825095       -2.68152962        2.21723868
 H          2.85777551       -1.48734088        3.51810802
 H          3.85349186        0.05213276        2.03839949
 H          4.02418273        2.89266673       -0.23619719
 H          4.20583798        2.66904530        1.51270704
 H          5.03102045        1.57407162        0.40363420
 H         -1.15719655        3.53109511       -3.28666174
 H         -2.41879258        4.20893470       -2.23765284
 H         -0.80402782        4.92402270       -2.24252009
 N         -2.64960564        0.25483488       -0.05830220
 N         -1.70229065       -1.68233533       -0.16530381
 N         -1.55619747       -0.35879520       -0.20936563
 C         -3.62793116       -0.68151843        0.10037433
 C         -3.01604295       -1.95990958        0.03126288
 C         -5.00332913       -0.56274140        0.29886556
 C         -3.75310371       -3.13175109        0.15510164
 C         -5.72104458       -1.72922263        0.42076261
 C         -5.10841217       -2.98885540        0.35002081
 H         -5.46812371        0.40780839        0.35293535
 H         -3.28097267       -4.09968722        0.10136293
 H         -6.78835616       -1.68259831        0.57605454
 H         -5.72279798       -3.87059241        0.45259164
 H         -0.89188080       -2.29136493       -0.29469274
          57
  -94.8058856129000       4.642990069488376E-003 !mtd3
 RU         0.20739258        0.53548754       -0.25684022
 O          0.87214361       -2.63427058       -1.02265247
 O          3.14480359       -3.25654541       -0.04252054
 O         -0.38156064        1.64615044        1.36833960
 O          0.82873649       -0.84576028        1.13370897
 O          1.98048606        1.57053876       -0.22046825
 O         -0.50654248        1.93130248       -1.58638306
 C          1.44472880       -1.50598627       -1.47603297
 C          3.62065090       -2.24084194       -0.58404284
 C         -0.85300991        2.79953740        1.26465654
 C          1.94274602       -0.76957921        1.69814387
 C          2.90647501        1.26062112        0.55526270
 C         -0.95376749        3.03596314       -1.21511825
 C          0.61759840       -0.56925221       -2.15117935
 C          2.82180530       -1.31328241       -1.30674656
 C          5.10062986       -1.96015335       -0.50643127
 C         -1.19937885        3.48454700        2.57551866
 C         -1.12308543        3.51214785        0.09481268
 C          2.23580118       -1.84175563        2.72513076
 C          2.96033712        0.16711296        1.44328445
 C          4.12637095        2.16402420        0.53323222
 C         -1.37910116        3.97736586       -2.32743414
 H         -0.31230878       -0.95720830       -2.56474634
 H          1.12726292        0.15216316       -2.78612897
 H          1.59316966       -3.12835835       -0.51868343
 H          3.27936085       -0.43782547       -1.73826676
 H          5.55799120       -2.58899766        0.25307171
 H          5.55205038       -2.19068412       -1.47070756
 H          5.28420465       -0.91257317       -0.28514936
 H         -2.27208299        3.65630649        2.62381703
 H         -0.89800451        2.85381984        3.40802445
 H         -0.68926274        4.44260019        2.63832516
 H         -1.54695046        4.49815435        0.20890982
 H          1.30323368       -2.21279865        3.14292065
 H          2.73762898       -2.66745593        2.21961964
 H          2.87835894       -1.46861930        3.51600912
 H          3.86644792        0.06386373        2.02213340
 H          4.23524315        2.65558952        1.49765688
 H          5.02620421        1.58423354        0.34146814
 H          4.00522008        2.91751991       -0.24100450
 H         -1.16699518        3.51995148       -3.28997255
 H         -2.44487283        4.17784125       -2.24844619
 H         -0.84168160        4.91861665       -2.24396445
 N         -2.64996285        0.24889965       -0.05506016
 N         -1.69971374       -1.68711728       -0.15689317
 N         -1.55513684       -0.36347794       -0.20107894
 C         -3.62780836       -0.68851993        0.09999623
 C         -3.01405389       -1.96623254        0.03417673
 C         -5.00421310       -0.57148562        0.29256130
 C         -3.75014729       -3.13898502        0.15509280
 C         -5.72093823       -1.73886811        0.41191591
 C         -5.10645907       -2.99777985        0.34425061
 H         -5.47066893        0.39846295        0.34399201
 H         -3.27649632       -4.10630166        0.10355930
 H         -6.78895928       -1.69348103        0.56253405
 H         -5.72023427       -3.88026850        0.44428534
 H         -0.88787296       -2.29498738       -0.28236817
          57
  -94.8058855711000       4.642784702801450E-003 !md2
 RU         0.20739805        0.53489190       -0.25766113
 O          0.86069758       -2.63880946       -1.02370666
 O          3.13075809       -3.27145757       -0.04458954
 O         -0.37800175        1.64778905        1.36728628
 O          0.82285615       -0.84886565        1.13297704
 O          1.98428553        1.56337513       -0.22083283
 O         -0.49781295        1.93519839       -1.58711170
 C          1.43772823       -1.51251137       -1.47641635
 C          3.61057157       -2.25784941       -0.58622884
 C         -0.83884601        2.80542884        1.26384563
 C          1.93494479       -0.77348735        1.70146727
 C          2.90652663        1.25330336        0.55940802
 C         -0.93114827        3.04537421       -1.21606104
 C          0.61375849       -0.57189816       -2.15060685
 C          2.81533667       -1.32571295       -1.30721802
 C          5.09128246       -1.98100885       -0.50836114
 C         -1.18290125        3.49202972        2.57450986
 C         -1.09791844        3.52231725        0.09405223
 C          2.22317976       -1.84638470        2.72912423
 C          2.95437467        0.16206807        1.45036489
 C          4.12777036        2.15507099        0.54069626
 C         -1.33989858        3.99413757       -2.32836164
 H         -0.31742531       -0.95666076       -2.56437827
 H          1.12623594        0.14709921       -2.78610296
 H          1.58004175       -3.13659480       -0.52079504
 H          3.27684256       -0.45154389       -1.73719750
 H          5.53312226       -2.14180487       -1.49074124
 H          5.27331193       -0.95003663       -0.21753044
 H          5.55781913       -2.65683339        0.20363779
 H         -2.25056196        3.69429860        2.61123947
 H         -0.90890266        2.84865325        3.40674856
 H         -0.64641003        4.43474398        2.64911869
 H         -1.51094207        4.51291086        0.20816949
 H          2.86302617       -1.47409127        3.52258932
 H          1.28861751       -2.21636675        3.14330815
 H          2.72607931       -2.67252420        2.22552431
 H          3.85733502        0.05888181        2.03416685
 H          5.03097694        1.57194426        0.37788128
 H          4.02097998        2.89329055       -0.25015554
 H          4.21815162        2.66636383        1.49682392
 H         -0.77272668        4.91864970       -2.25376599
 H         -1.15003515        3.52702020       -3.29087181
 H         -2.39800179        4.22797299       -2.24045112
 N         -2.65233155        0.25550930       -0.05818370
 N         -1.70435564       -1.68192221       -0.15415359
 N         -1.55814798       -0.35847230       -0.20163373
 C         -3.63148529       -0.68045527        0.09800255
 C         -3.01915541       -1.95899543        0.03594239
 C         -5.00807837       -0.56126758        0.28778843
 C         -3.75686075       -3.13055804        0.15860822
 C         -5.72647975       -1.72747699        0.40832902
 C         -5.11335423       -2.98724905        0.34478020
 H         -5.47327381        0.40938398        0.33618766
 H         -3.28433223       -4.09859330        0.11042205
 H         -6.79478371       -1.68054678        0.55655396
 H         -5.72831348       -3.86876038        0.44586612
 H         -0.89349396       -2.29123026       -0.27905883
          57
  -94.8058854094000       4.641990343378193E-003 !mtd2
 RU         0.20723982        0.53405974       -0.25926723
 O          0.85281805       -2.64175245       -1.02581948
 O          3.11984675       -3.28054482       -0.04548661
 O         -0.36828200        1.65170231        1.36588333
 O          0.82369971       -0.84866510        1.13190053
 O          1.98521205        1.56082046       -0.22769848
 O         -0.50355096        1.93183986       -1.58843421
 C          1.43270799       -1.51652794       -1.47757848
 C          3.60275098       -2.26772723       -0.58586720
 C         -0.81841056        2.81352014        1.26215815
 C          1.93586406       -0.77212579        1.70011869
 C          2.90691492        1.25281486        0.55393351
 C         -0.93420986        3.04318340       -1.21772794
 C          0.61114702       -0.57375647       -2.15174450
 C          2.81073074       -1.33333358       -1.30743484
 C          5.08364413       -1.99291002       -0.50323268
 C         -1.14032909        3.50976178        2.57336808
 C         -1.08529728        3.52673209        0.09188087
 C          2.22461854       -1.84366786        2.72903977
 C          2.95445903        0.16396334        1.44789107
 C          4.12987592        2.15223105        0.53113041
 C         -1.35745122        3.98584061       -2.32977445
 H         -0.32082018       -0.95622728       -2.56586512
 H          1.12551742        0.14418921       -2.78697374
 H          1.57082452       -3.14142729       -0.52266859
 H          3.27488954       -0.46011752       -1.73650491
 H          5.55211430       -2.69213728        0.18447882
 H          5.52401408       -2.11691733       -1.49140319
 H          5.26430031       -0.97273382       -0.17528155
 H         -0.59860755        4.45053144        2.63398098
 H         -2.20653023        3.71695862        2.62453658
 H         -0.85692040        2.87027145        3.40550676
 H         -1.49221246        4.51987956        0.20582082
 H          2.72674325       -2.67074713        2.22618281
 H          2.86518761       -1.47064469        3.52155468
 H          1.29025199       -2.21288770        3.14432923
 H          3.85723422        0.06283570        2.03240969
 H          4.25417502        2.62828663        1.50129668
 H          5.02423148        1.57133078        0.31781306
 H          4.00256130        2.91724610       -0.23065699
 H         -2.41571559        4.21528254       -2.23230992
 H         -0.79376162        4.91315249       -2.26451673
 H         -1.17524055        3.51555990       -3.29222425
 N         -2.65195934        0.25815964       -0.05305880
 N         -1.70724600       -1.68069877       -0.15181528
 N         -1.55902104       -0.35751466       -0.19881129
 C         -3.63233869       -0.67631969        0.10420829
 C         -3.02218452       -1.95579021        0.04008717
 C         -5.00832783       -0.55503250        0.29695223
 C         -3.76146771       -3.12624650        0.16382842
 C         -5.72831590       -1.72014948        0.41847524
 C         -5.11731272       -2.98086379        0.35306217
 H         -5.47179538        0.41637878        0.34675593
 H         -3.29058521       -4.09500571        0.11427440
 H         -6.79619407       -1.67164117        0.56921526
 H         -5.73343480       -3.86142934        0.45517430
 H         -0.89808821       -2.29162350       -0.28021662
          57
  -94.8058852987000       4.641446602407871E-003 !md1
 RU         0.20694281        0.53375065       -0.25716087
 O          0.85876783       -2.64115286       -1.01736646
 O          3.12955858       -3.27287582       -0.04055073
 O         -0.36984021        1.65234259        1.36692719
 O          0.83151134       -0.84390755        1.13544182
 O          1.98161866        1.56639210       -0.23239370
 O         -0.51173174        1.92601788       -1.58788689
 C          1.43542073       -1.51599379       -1.47339958
 C          3.60913185       -2.26020331       -0.58433447
 C         -0.82840041        2.81073274        1.26162940
 C          1.94644641       -0.76478754        1.69772119
 C          2.90810879        1.26069475        0.54442627
 C         -0.94867433        3.03534909       -1.21844233
 C          0.61070770       -0.57695075       -2.14869364
 C          2.81349641       -1.32934078       -1.30643852
 C          5.09022700       -1.98469179       -0.50833498
 C         -1.15455774        3.50652264        2.57203685
 C         -1.10129015        3.52014738        0.09048213
 C          2.24124731       -1.83259787        2.72877863
 C          2.96294760        0.17170621        1.43787497
 C          4.12823961        2.16378162        0.51608721
 C         -1.37855775        3.97383826       -2.33150649
 H         -0.32099997       -0.96254031       -2.56047997
 H          1.12233367        0.14090140       -2.78618266
 H          1.57846782       -3.13763206       -0.51357800
 H          3.27487160       -0.45657514       -1.73937163
 H          5.55471165       -2.65264571        0.21239737
 H          5.53269205       -2.15933009       -1.48812530
 H          5.27437327       -0.95058259       -0.23041936
 H         -0.62804396        4.45618808        2.62709016
 H         -2.22383140        3.69636838        2.62742011
 H         -0.85736790        2.87432563        3.40495032
 H         -1.51447069        4.51084577        0.20318153
 H          1.30941943       -2.19963222        3.15167004
 H          2.73937986       -2.66184831        2.22553186
 H          2.88741913       -1.45710479        3.51558633
 H          3.86943527        0.07200354        2.01682984
 H          5.02584723        1.58420654        0.31335634
 H          4.00093983        2.92038751       -0.25408185
 H          4.24615407        2.65096035        1.48159497
 H         -0.81370630        4.90094561       -2.27325030
 H         -1.20224720        3.49985873       -3.29320660
 H         -2.43596939        4.20455582       -2.22847084
 N         -2.65047246        0.25363259       -0.04789523
 N         -1.70499052       -1.68484928       -0.14761255
 N         -1.55711169       -0.36162183       -0.19269474
 C         -3.63076833       -0.68130514        0.10668736
 C         -3.02022766       -1.96061348        0.04193801
 C         -5.00717401       -0.56056142        0.29674252
 C         -3.75970124       -3.13136129        0.16160596
 C         -5.72732380       -1.72598290        0.41435063
 C         -5.11605555       -2.98649289        0.34766904
 H         -5.47089253        0.41071391        0.34719656
 H         -3.28867039       -4.10000354        0.11102815
 H         -6.79559528       -1.67782946        0.56257417
 H         -5.73232297       -3.86735206        0.44645630
 H         -0.89476566       -2.29478991       -0.27393990
          57
  -94.8058852481000       4.641198084347830E-003 !mtd6
 RU         0.20603734        0.53575226       -0.25786803
 O          0.85396699       -2.64123597       -1.02522107
 O          3.12184494       -3.28257070       -0.04795438
 O         -0.37354897        1.65297189        1.36618364
 O          0.82008620       -0.84913308        1.13225121
 O          1.98462118        1.56130292       -0.22239915
 O         -0.49932245        1.93510026       -1.58825606
 C          1.43394490       -1.51560434       -1.47594444
 C          3.60443688       -2.26885906       -0.58689450
 C         -0.82263621        2.81511273        1.26169831
 C          1.93286212       -0.77612166        1.69973817
 C          2.90586427        1.25075955        0.55877629
 C         -0.92681498        3.04794014       -1.21841289
 C          0.61240303       -0.57251853       -2.14975046
 C          2.81187168       -1.33259306       -1.30551050
 C          5.08551984       -1.99464578       -0.50583225
 C         -1.15034218        3.51011734        2.57213486
 C         -1.08262925        3.53034997        0.09106269
 C          2.22024118       -1.85084144        2.72562651
 C          2.95269416        0.15914017        1.44942071
 C          4.12934870        2.14948801        0.53884931
 C         -1.34074833        3.99375823       -2.33128626
 H         -0.31919654       -0.95515576       -2.56454060
 H          1.12690325        0.14582113       -2.78440800
 H          1.57202518       -3.14206976       -0.52346014
 H          3.27604432       -0.45879933       -1.73339104
 H          5.52342855       -2.10883038       -1.49624867
 H          5.26658089       -0.97756969       -0.16851014
 H          5.55592646       -2.70005491        0.17418538
 H         -0.60336109        4.44746056        2.63900632
 H         -2.21557383        3.72371525        2.61582288
 H         -0.87679460        2.86704522        3.40481042
 H         -1.48763782        4.52436171        0.20430207
 H          1.28578238       -2.21735723        3.14302362
 H          2.71752508       -2.67876729        2.21947283
 H          2.86478166       -1.48230797        3.51697112
 H          3.85567179        0.05514388        2.03311449
 H          5.02361358        1.56854554        0.32520645
 H          4.00313448        2.91614112       -0.22147446
 H          4.25284001        2.62346352        1.51013071
 H         -2.39876407        4.22666181       -2.23937103
 H         -0.77429631        4.91903952       -2.26131093
 H         -1.15474672        3.52444666       -3.29348616
 N         -2.65420070        0.25807829       -0.05444824
 N         -1.70659191       -1.67932249       -0.15387059
 N         -1.56034776       -0.35589008       -0.20034533
 C         -3.63318087       -0.67795592        0.10246211
 C         -3.02105814       -1.95648110        0.03817261
 C         -5.00947851       -0.55884033        0.29436477
 C         -3.75866683       -3.12813449        0.16054710
 C         -5.72782380       -1.72513186        0.41454994
 C         -5.11488040       -2.98488584        0.34873207
 H         -5.47433085        0.41189556        0.34450592
 H         -3.28630550       -4.09615460        0.11055799
 H         -6.79592225       -1.67840475        0.56430841
 H         -5.72979170       -3.86646000        0.44957275
 H         -0.89621213       -2.28902327       -0.28042593
          57
  -94.8058852038000       4.640980519243108E-003 !md7
 RU         0.20726299        0.53555574       -0.25880506
 O          0.86303895       -2.63764628       -1.02455675
 O          3.13017334       -3.27258251       -0.04115573
 O         -0.37466009        1.64933617        1.36674709
 O          0.82943619       -0.84400771        1.13296873
 O          1.98165376        1.56853448       -0.22930017
 O         -0.50952988        1.93049808       -1.58771305
 C          1.44146910       -1.51128072       -1.47544053
 C          3.61187371       -2.25912193       -0.58129000
 C         -0.83796075        2.80593853        1.26352523
 C          1.94178327       -0.76322117        1.70003024
 C          2.90682996        1.26183498        0.54866463
 C         -0.95088957        3.03745629       -1.21634536
 C          0.61895074       -0.57032708       -2.15097840
 C          2.81898822       -1.32572237       -1.30335270
 C          5.09244498       -1.98236193       -0.49788740
 C         -1.17034877        3.49679919        2.57494844
 C         -1.11023503        3.51758346        0.09347807
 C          2.23366143       -1.83053293        2.73244958
 C          2.95834911        0.17420618        1.44388484
 C          4.12992100        2.16086051        0.51824906
 C         -1.37991313        3.97793739       -2.32808564
 H         -0.31115933       -0.95493705       -2.56725410
 H          1.13285080        0.14930213       -2.78464861
 H          1.58075760       -3.13573003       -0.51967654
 H          3.28255182       -0.45206936       -1.73217728
 H          5.53207273       -2.09441335       -1.48775552
 H          5.27127970       -0.96548404       -0.15881185
 H          5.56306567       -2.68775510        0.18199923
 H         -0.64498227        4.44677189        2.63539981
 H         -2.23999118        3.68537955        2.62666073
 H         -0.87573291        2.86208492        3.40685892
 H         -1.52797609        4.50617730        0.20773764
 H          2.87485785       -1.45367222        3.52267263
 H          1.30048718       -2.19972531        3.15048637
 H          2.73629650       -2.65862162        2.23180409
 H          3.86267455        0.07527252        2.02640510
 H          4.26242468        2.63498211        1.48820065
 H          5.02212219        1.57975433        0.29641674
 H          3.99702778        2.92718635       -0.24125481
 H         -2.44199980        4.19184299       -2.23666956
 H         -0.83005382        4.91298020       -2.25615031
 H         -1.18510114        3.51344223       -3.29087067
 N         -2.64980013        0.25124814       -0.04937460
 N         -1.70238644       -1.68576768       -0.15738874
 N         -1.55615940       -0.36222105       -0.19930311
 C         -3.62855577       -0.68527098        0.10576483
 C         -3.01661678       -1.96358441        0.03593759
 C         -5.00442796       -0.56664154        0.30080082
 C         -3.75429817       -3.13552329        0.15520316
 C         -5.72270009       -1.73326344        0.41828495
 C         -5.11011859       -2.99280370        0.34660508
 H         -5.46931151        0.40384415        0.35567850
 H         -3.28221139       -4.10341372        0.10044573
 H         -6.79045718       -1.68672385        0.57073867
 H         -5.72496465       -3.87467763        0.44521773
 H         -0.89184757       -2.29474739       -0.28624679
          57
  -94.8058851301000       4.640618588074710E-003 !mtd1
 RU         0.20943725        0.53885748       -0.25957420
 O          0.87948852       -2.63036467       -1.03251057
 O          3.14821057       -3.25663637       -0.04737360
 O         -0.38770926        1.64420771        1.36619833
 O          0.83084001       -0.84333381        1.12996375
 O          1.97984202        1.57818744       -0.21727879
 O         -0.50658586        1.93458821       -1.58811848
 C          1.45324742       -1.50005300       -1.47953505
 C          3.62567903       -2.23868292       -0.58297315
 C         -0.87399525        2.79150623        1.26377874
 C          1.94162342       -0.76282870        1.70027379
 C          2.90220498        1.27273809        0.56451830
 C         -0.96796901        3.03307088       -1.21583788
 C          0.62759244       -0.56129730       -2.15404791
 C          2.82942671       -1.30780392       -1.30442587
 C          5.10458433       -1.95493240       -0.49603496
 C         -1.23431589        3.46825555        2.57515978
 C         -1.14945603        3.50327633        0.09466549
 C          2.23478043       -1.83648179        2.72573754
 C          2.95548567        0.17979088        1.45322096
 C          4.11816982        2.18173689        0.54989988
 C         -1.39855688        3.97301582       -2.32740174
 H         -0.30063705       -0.94877090       -2.57189800
 H          1.13889807        0.16235452       -2.78519272
 H          1.59918216       -3.12664402       -0.52853139
 H          3.28882273       -0.43025278       -1.72974227
 H          5.57113337       -2.63478851        0.21211889
 H          5.55204217       -2.10416241       -1.47766297
 H          5.27970251       -0.92582614       -0.19447444
 H         -0.90822122        2.84934654        3.40724418
 H         -0.75659863        4.44302640        2.63337561
 H         -2.31206956        3.60355800        2.62886654
 H         -1.58709549        4.48313844        0.20953257
 H          2.86680926       -1.46081281        3.52384344
 H          1.30166969       -2.21692197        3.13361881
 H          2.74822172       -2.65609650        2.22211273
 H          3.85797315        0.08128836        2.03860228
 H          4.22293027        2.66897902        1.51694143
 H          5.02084560        1.60682391        0.35683168
 H          3.99546115        2.93832707       -0.22100929
 H         -0.88119151        4.92428356       -2.23219151
 H         -1.16692800        3.52572538       -3.29020402
 H         -2.46900965        4.15152117       -2.25930628
 N         -2.64744137        0.24266984       -0.05773566
 N         -1.69017660       -1.68973054       -0.16290451
 N         -1.55072485       -0.36555918       -0.20726329
 C         -3.62119049       -0.69854542        0.10007848
 C         -3.00278651       -1.97386115        0.03211299
 C         -4.99742379       -0.58658477        0.29667128
 C         -3.73415487       -3.14932828        0.15518270
 C         -5.70947904       -1.75660674        0.41778595
 C         -5.09043518       -3.01316523        0.34815659
 H         -5.46709429        0.38167245        0.34982778
 H         -3.25709664       -4.11488058        0.10220552
 H         -6.77722205       -1.71529358        0.57159849
 H         -5.70053752       -3.89794178        0.45005871
 H         -0.87636085       -2.29441672       -0.29155032
          57
  -94.8058851247000       4.640592070501010E-003 !mtd5
 RU         0.20982824        0.53520545       -0.26257326
 O          0.85972573       -2.63473058       -1.04116371
 O          3.12168004       -3.26803694       -0.04607716
 O         -0.37610026        1.64226102        1.36615679
 O          0.81876968       -0.85457954        1.12494844
 O          1.98745820        1.56205278       -0.21507807
 O         -0.49306798        1.94087064       -1.58757556
 C          1.43923889       -1.50656833       -1.48609970
 C          3.60544977       -2.25181961       -0.57988129
 C         -0.83779235        2.79994420        1.26648401
 C          1.92842226       -0.78213747        1.69865431
 C          2.90563907        1.24874468        0.56861171
 C         -0.93135894        3.04780313       -1.21256180
 C          0.61949449       -0.56310779       -2.16080680
 C          2.81607474       -1.32018079       -1.30750213
 C          5.08519046       -1.97532877       -0.48584690
 C         -1.18129370        3.48205185        2.57962223
 C         -1.09940529        3.51977768        0.09912950
 C          2.21051072       -1.85837271        2.72442250
 C          2.94944178        0.15366632        1.45521268
 C          4.12668864        2.15092478        0.56050030
 C         -1.34540180        3.99805351       -2.32164295
 H         -0.31098084       -0.94444668       -2.57918541
 H          1.13515320        0.15856360       -2.79063119
 H          1.57602247       -3.13326527       -0.53423461
 H          3.27986763       -0.44479605       -1.73247934
 H          5.54856434       -2.22265351       -1.44027550
 H          5.27040928       -0.92540516       -0.27791884
 H          5.52969742       -2.59506477        0.28862852
 H         -0.88616726        2.84549074        3.40994635
 H         -0.66401045        4.43590188        2.64734528
 H         -2.25274875        3.66163903        2.62674673
 H         -1.51521975        4.50880856        0.21662884
 H          1.27392093       -2.22363442        3.13826853
 H          2.70778621       -2.68661839        2.21863444
 H          2.85309473       -1.49164853        3.51822795
 H          3.85004893        0.04792787        2.04208237
 H          4.20918526        2.66091125        1.51807269
 H          5.03138855        1.56831247        0.40441944
 H          4.02578837        2.89036491       -0.23000452
 H         -2.40821373        4.21286782       -2.24119134
 H         -0.79510694        4.93165729       -2.23574340
 H         -1.14003762        3.54088074       -3.28574894
 N         -2.64955044        0.25734279       -0.05714510
 N         -1.70423990       -1.68043322       -0.17088938
 N         -1.55704463       -0.35692775       -0.21235608
 C         -3.62826168       -0.67852259        0.10209795
 C         -3.01765134       -1.95727171        0.02858495
 C         -5.00305847       -0.55912652        0.30457699
 C         -3.75532146       -3.12884351        0.15166053
 C         -5.72136765       -1.72529908        0.42574575
 C         -5.10995695       -2.98529927        0.35051693
 H         -5.46697288        0.41165538        0.36196836
 H         -3.28400124       -4.09699882        0.09469178
 H         -6.78823558       -1.67819265        0.58393932
 H         -5.72479011       -3.86675979        0.45284357
 H         -0.89423324       -2.28963179       -0.30245917
          57
  -94.8058849740000       4.639852094442963E-003 !mtd8
 RU         0.20681526        0.53823646       -0.25673460
 O          0.87007333       -2.63462631       -1.02668627
 O          3.13923216       -3.27002853       -0.04826224
 O         -0.38572252        1.64851754        1.36741278
 O          0.82834338       -0.84336452        1.13335863
 O          1.97967430        1.57362098       -0.22015956
 O         -0.50576345        1.93408167       -1.58694839
 C          1.44684673       -1.50652727       -1.47533965
 C          3.61893331       -2.25407645       -0.58542176
 C         -0.85672051        2.80198581        1.26344089
 C          1.94079477       -0.76464739        1.70073272
 C          2.90402434        1.26615572        0.55846995
 C         -0.95118762        3.03969570       -1.21657241
 C          0.62271840       -0.56546274       -2.14889162
 C          2.82391797       -1.31915576       -1.30318561
 C          5.09884316       -1.97414965       -0.50149265
 C         -1.20647379        3.48637535        2.57374556
 C         -1.12313148        3.51557300        0.09324113
 C          2.23403819       -1.83782441        2.72669150
 C          2.95624180        0.17519024        1.44961488
 C          4.12537325        2.16770301        0.53376675
 C         -1.37021204        3.98325174       -2.32947434
 H         -0.30663884       -0.95110065       -2.56599626
 H          1.13547432        0.15599835       -2.78142274
 H          1.58910844       -3.13365440       -0.52465777
 H          3.28580007       -0.44324372       -1.72920369
 H          5.53431838       -2.04935199       -1.49653486
 H          5.27380252       -0.96846676       -0.12824282
 H          5.57590441       -2.69914216        0.15280010
 H         -2.27763567        3.66893605        2.61482566
 H         -0.91709813        2.85038657        3.40650161
 H         -0.68705637        4.43900863        2.64303245
 H         -1.54624327        4.50196769        0.20678332
 H          2.87696904       -1.46574391        3.51774412
 H          1.30145950       -2.20879757        3.14446000
 H          2.73530752       -2.66345291        2.22058610
 H          3.86013861        0.07526978        2.03265888
 H          3.98682703        2.94434591       -0.21416372
 H          4.26379977        2.62793953        1.50953578
 H          5.01670615        1.59083898        0.29748493
 H         -2.43275024        4.19819854       -2.24635195
 H         -0.81986112        4.91749388       -2.25078561
 H         -1.16786633        3.52086708       -3.29173344
 N         -2.65123041        0.24710614       -0.05822906
 N         -1.69639325       -1.68687571       -0.15529388
 N         -1.55489304       -0.36299734       -0.20240875
 C         -3.62695329       -0.69235846        0.09816135
 C         -3.01011602       -1.96870032        0.03538546
 C         -5.00383112       -0.57812960        0.28893927
 C         -3.74352119       -3.14291328        0.15845979
 C         -5.71795432       -1.74691994        0.40984897
 C         -5.10037013       -3.00448624        0.34572520
 H         -5.47250876        0.39082795        0.33782290
 H         -3.26755106       -4.10923325        0.10978263
 H         -6.78629732       -1.70380798        0.55894334
 H         -5.71208943       -3.88819591        0.44725286
 H         -0.88354705       -2.29334099       -0.28132106
          57
  -94.8058847503000       4.638753887064691E-003 !mtd10
 RU         0.20806392        0.53168433       -0.25864533
 O          0.84448483       -2.64570248       -1.02146537
 O          3.11316565       -3.28080370       -0.04121323
 O         -0.36015970        1.65349696        1.36619189
 O          0.82332726       -0.85064657        1.13347882
 O          1.98878519        1.55394373       -0.23212574
 O         -0.50093687        1.92984659       -1.58830571
 C          1.42403878       -1.52197844       -1.47748748
 C          3.59540624       -2.26986318       -0.58589630
 C         -0.80560999        2.81705629        1.26152779
 C          1.93661885       -0.77588852        1.69976424
 C          2.91071372        1.24499748        0.54891767
 C         -0.92456552        3.04417334       -1.21839730
 C          0.60179934       -0.58022053       -2.15185579
 C          2.80260642       -1.33891757       -1.31089862
 C          5.07661206       -1.99593935       -0.50709446
 C         -1.12324068        3.51603767        2.57232206
 C         -1.07057695        3.53024893        0.09080002
 C          2.22399746       -1.84616747        2.73033341
 C          2.95716760        0.15717014        1.44419189
 C          4.13514738        2.14235781        0.52428997
 C         -1.34499520        3.98731801       -2.33109268
 H         -0.33229442       -0.96196952       -2.56173985
 H          1.11494432        0.13583380       -2.79010857
 H          1.56282191       -3.14373374       -0.51734454
 H          3.26600156       -0.46739520       -1.74423924
 H          5.53806995       -2.65972860        0.21939329
 H          5.52165374       -2.17787695       -1.48437967
 H          5.26140935       -0.96023772       -0.23569251
 H         -0.58134767        4.45690941        2.62965428
 H         -2.18930714        3.72332017        2.62602977
 H         -0.83771330        2.87800983        3.40486987
 H         -1.47210269        4.52564513        0.20417021
 H          1.28959728       -2.20747708        3.15249184
 H          2.71688869       -2.67826925        2.22657793
 H          2.87222295       -1.47553871        3.51771577
 H          3.86079397        0.05464361        2.02708451
 H          5.03090711        1.55812813        0.32679577
 H          4.01494533        2.89804160       -0.24791946
 H          4.25111393        2.63082650        1.48937735
 H         -1.16807764        3.51409215       -3.29310664
 H         -2.40159240        4.22340062       -2.23136157
 H         -0.77545765        4.91127493       -2.26901578
 N         -2.65179348        0.26403621       -0.04572694
 N         -1.71278032       -1.67734227       -0.14889291
 N         -1.56072077       -0.35449623       -0.19310861
 C         -3.63490644       -0.66795318        0.10922434
 C         -3.02851400       -1.94905167        0.04224654
 C         -5.01078295       -0.54323463        0.30074794
 C         -3.77170105       -3.11762992        0.16030678
 C         -5.73461066       -1.70652089        0.41664729
 C         -5.12745661       -2.96883289        0.34719051
 H         -5.47148751        0.42926868        0.35378849
 H         -3.30385919       -4.08767274        0.10758839
 H         -6.80261124       -1.65524223        0.56552090
 H         -5.74662395       -3.84785612        0.44401903
 H         -0.90502072       -2.29033343       -0.27665194
          57
  -94.8058845855000       4.637945002944865E-003 !mtd4
 RU         0.20807094        0.53310048       -0.25817719
 O          0.84707590       -2.64439923       -1.02260974
 O          3.11431869       -3.28120355       -0.04333109
 O         -0.36187344        1.65330095        1.36721146
 O          0.82809570       -0.84776859        1.13327828
 O          1.98674135        1.55889472       -0.23414750
 O         -0.50543912        1.92963095       -1.58717853
 C          1.42641038       -1.52024622       -1.47748708
 C          3.59693941       -2.26872052       -0.58499743
 C         -0.81371590        2.81445175        1.26313315
 C          1.94247227       -0.77136287        1.69716157
 C          2.91101084        1.25129570        0.54461539
 C         -0.93480474        3.04154727       -1.21671276
 C          0.60420532       -0.57804618       -2.15132333
 C          2.80495091       -1.33706512       -1.30978280
 C          5.07751465       -1.99309793       -0.50057740
 C         -1.13370406        3.51161124        2.57431649
 C         -1.08347681        3.52630023        0.09271305
 C          2.23402538       -1.84140649        2.72682846
 C          2.96104515        0.16341422        1.43965327
 C          4.13422423        2.15023703        0.51662673
 C         -1.35951313        3.98343506       -2.32885789
 H         -0.32957643       -0.95984431       -2.56192138
 H          1.11737924        0.13869801       -2.78880188
 H          1.56608310       -3.14301647       -0.51921146
 H          3.26869672       -0.46499775       -1.74161343
 H          5.25900589       -0.96194147       -0.21012186
 H          5.53955344       -2.66819839        0.21503608
 H          5.52433754       -2.15592621       -1.48030564
 H         -0.59815496        4.45616072        2.63054466
 H         -2.20108407        3.71160276        2.62981108
 H         -0.84246272        2.87568919        3.40648980
 H         -1.49056396        4.51939606        0.20646310
 H          1.30114808       -2.20553605        3.14988678
 H          2.72854966       -2.67198738        2.22218659
 H          2.88219956       -1.46941486        3.51360912
 H          3.86600794        0.06220224        2.02074658
 H          4.01057200        2.90597561       -0.25499450
 H          4.25255119        2.63858226        1.48148583
 H          5.03016233        1.56731542        0.31598656
 H         -1.18641907        3.50912253       -3.29098259
 H         -2.41545203        4.22055438       -2.22535366
 H         -0.78899040        4.90700576       -2.27012348
 N         -2.65144153        0.26051045       -0.04773484
 N         -1.70886639       -1.67941899       -0.14554898
 N         -1.55902971       -0.35645402       -0.19198612
 C         -3.63320234       -0.67285326        0.10771679
 C         -3.02444889       -1.95303455        0.04411496
 C         -5.00958886       -0.55022818        0.29683747
 C         -3.76535081       -3.12277932        0.16462927
 C         -5.73130851       -1.71466012        0.41466331
 C         -5.12161571       -2.97603438        0.34979094
 H         -5.47228657        0.42157454        0.34613544
 H         -3.29539800       -4.09200692        0.11510906
 H         -6.79965632       -1.66502945        0.56180237
 H         -5.73914102       -3.85600408        0.44857277
 H         -0.90015893       -2.29128937       -0.27256303
          57
  -94.8058845417000       4.637730044119008E-003 !md4
 RU         0.20660022        0.53805519       -0.25772854
 O          0.86458586       -2.63571368       -1.03025664
 O          3.13130546       -3.27599087       -0.04923356
 O         -0.38362385        1.64895054        1.36683929
 O          0.82366626       -0.84670988        1.13115834
 O          1.98194653        1.56908809       -0.21869185
 O         -0.50107627        1.93684637       -1.58748221
 C          1.44388548       -1.50800345       -1.47677701
 C          3.61344431       -2.26030451       -0.58464742
 C         -0.84631369        2.80578416        1.26336074
 C          1.93511699       -0.77022398        1.70081197
 C          2.90405937        1.25969155        0.56184634
 C         -0.93945449        3.04510636       -1.21662062
 C          0.62220047       -0.56483052       -2.15040020
 C          2.82104465       -1.32330984       -1.30265358
 C          5.09367413       -1.98276363       -0.49813430
 C         -1.19142539        3.49196357        2.57394650
 C         -1.10762407        3.52176596        0.09342551
 C          2.22452255       -1.84442147        2.72680340
 C          2.95252605        0.16821939        1.45254396
 C          4.12698519        2.15917643        0.54017243
 C         -1.35426284        3.99102481       -2.32907693
 H         -0.30732286       -0.94844097       -2.56899436
 H          1.13704025        0.15618319       -2.78176591
 H          1.58188203       -3.13634288       -0.52742825
 H          3.28510833       -0.44782326       -1.72718665
 H          5.56931064       -2.71205752        0.15241249
 H          5.52996526       -2.05236977       -1.49320435
 H          5.26935398       -0.97953159       -0.11861463
 H         -2.26173176        3.67924561        2.61621946
 H         -0.90400985        2.85478679        3.40647688
 H         -0.66771576        4.44229055        2.64245431
 H         -1.52401642        4.51096418        0.20741388
 H          2.72915648       -2.66882585        2.22210308
 H          2.86319790       -1.47264651        3.52146034
 H          1.29032571       -2.21689593        3.13958818
 H          3.85496179        0.06651665        2.03755351
 H          4.26519082        2.61751725        1.51686077
 H          5.01750923        1.58107444        0.30385625
 H          3.99068843        2.93727016       -0.20666219
 H         -0.80736190        4.92671900       -2.24452279
 H         -1.14554877        3.53194651       -3.29156254
 H         -2.41798693        4.20234240       -2.25127700
 N         -2.65231316        0.25097027       -0.05788479
 N         -1.69991357       -1.68394803       -0.15975268
 N         -1.55695658       -0.36016463       -0.20511711
 C         -3.62880411       -0.68762263        0.09908136
 C         -3.01353811       -1.96456064        0.03320269
 C         -5.00514117       -0.57221197        0.29314686
 C         -3.74791601       -3.13818019        0.15620852
 C         -5.72022244       -1.74040489        0.41412083
 C         -5.10416885       -2.99856729        0.34677313
 H         -5.47267002        0.39716792        0.34458325
 H         -3.27304323       -4.10491794        0.10513496
 H         -6.78813872       -1.69638061        0.56598801
 H         -5.71660172       -3.88174627        0.44863057
 H         -0.88795963       -2.29128341       -0.28762405
          57
  -94.8058844006000       4.637037630403465E-003 !mtd2
 RU         0.20726960        0.53637598       -0.25868223
 O          0.85886754       -2.63868733       -1.02928010
 O          3.12461510       -3.27992869       -0.04770879
 O         -0.37634933        1.65099612        1.36570621
 O          0.82528959       -0.84683130        1.13135375
 O          1.98306792        1.56679562       -0.22387380
 O         -0.50387326        1.93311731       -1.58871194
 C          1.43912335       -1.51207440       -1.47722953
 C          3.60791092       -2.26529520       -0.58423199
 C         -0.83437655        2.80963101        1.26157091
 C          1.93705076       -0.76914377        1.70028039
 C          2.90484439        1.25956055        0.55791137
 C         -0.94008940        3.04246497       -1.21848676
 C          0.61820239       -0.56857988       -2.15123755
 C          2.81663129       -1.32866505       -1.30381801
 C          5.08831793       -1.98899228       -0.49712165
 C         -1.16816837        3.50137239        2.57217223
 C         -1.09996383        3.52314626        0.09109918
 C          2.22704643       -1.84174495        2.72777322
 C          2.95379319        0.16958352        1.45045994
 C          4.12737126        2.15956386        0.53497825
 C         -1.36065282        3.98543143       -2.33129557
 H         -0.31230976       -0.95117904       -2.56852704
 H          1.13341636        0.15122984       -2.78366606
 H          1.57597841       -3.13930269       -0.52585608
 H          3.28147857       -0.45412799       -1.72945684
 H          5.26499711       -0.98289148       -0.12582126
 H          5.56177182       -2.71371902        0.16008627
 H          5.52612940       -2.06781919       -1.49086713
 H         -0.88294607        2.86333805        3.40480091
 H         -0.63530257        4.44693067        2.63649388
 H         -2.23645036        3.69876693        2.61858457
 H         -1.51302392        4.51379677        0.20462610
 H          2.87100338       -1.47062090        3.51843487
 H          1.29334841       -2.20950310        3.14589060
 H          2.72581107       -2.66949860        2.22269937
 H          3.85631935        0.06951791        2.03560918
 H          3.98875822        2.93933510       -0.20967727
 H          4.26837355        2.61547943        1.51237374
 H          5.01734499        1.58225355        0.29455547
 H         -0.80287724        4.91584619       -2.25987946
 H         -1.16897233        3.51843929       -3.29351563
 H         -2.42092072        4.20846544       -2.24085216
 N         -2.65112527        0.25360238       -0.05218666
 N         -1.70280207       -1.68311111       -0.15806666
 N         -1.55719531       -0.35957163       -0.20163104
 C         -3.62933569       -0.68319866        0.10447837
 C         -3.01679833       -1.96131303        0.03585657
 C         -5.00523115       -0.56519680        0.30020385
 C         -3.75359038       -3.13357851        0.15740653
 C         -5.72268124       -1.73206638        0.41977206
 C         -5.10936462       -2.99141032        0.34948275
 H         -5.47054633        0.40512754        0.35384182
 H         -3.28087682       -4.10124708        0.10398669
 H         -6.79036598       -1.68606110        0.57267856
 H         -5.72362595       -3.87347022        0.45003064
 H         -0.89207053       -2.29179911       -0.28759620
          57
  -94.8058843566000       4.636821732282599E-003 !md4
 RU         0.20825814        0.53850342       -0.26058332
 O          0.86899193       -2.63150178       -1.03800614
 O          3.13268757       -3.27025140       -0.04971965
 O         -0.38886534        1.64156480        1.36682182
 O          0.82372118       -0.84870466        1.12659883
 O          1.98146775        1.57284055       -0.21308155
 O         -0.49796276        1.94129122       -1.58688239
 C          1.44854323       -1.50268721       -1.48137857
 C          3.61584645       -2.25376461       -0.58285200
 C         -0.85867460        2.79587106        1.26653559
 C          1.93281129       -0.77102014        1.70084834
 C          2.90130510        1.26364586        0.57019332
 C         -0.94213868        3.04614504       -1.21272911
 C          0.62805976       -0.55915641       -2.15576054
 C          2.82511405       -1.31703365       -1.30292571
 C          5.09579753       -1.97630441       -0.49237176
 C         -1.21404116        3.47361402        2.57879592
 C         -1.11834322        3.51588951        0.09879080
 C          2.21993385       -1.84716090        2.72535903
 C          2.94906950        0.17011058        1.45841295
 C          4.12188844        2.16644566        0.55595765
 C         -1.35663701        3.99556896       -2.32236776
 H         -0.30058477       -0.94229340       -2.57666350
 H          1.14373021        0.16371885       -2.78425059
 H          1.58534594       -3.13183107       -0.53331747
 H          3.28968755       -0.44068518       -1.72512662
 H          5.56647667       -2.69355047        0.17494873
 H          5.53742326       -2.06777830       -1.48342739
 H          5.27170247       -0.96582654       -0.13302940
 H         -2.28385128        3.66545567        2.61207865
 H         -0.93708754        2.82900696        3.40920441
 H         -0.68666084        4.42104768        2.65950749
 H         -1.54030451        4.50241521        0.21549558
 H          2.86902796       -1.48164416        3.51434591
 H          1.28559717       -2.21015760        3.14618703
 H          2.71169220       -2.67697085        2.21672103
 H          3.84972916        0.06918594        2.04621705
 H          3.98990337        2.94175899       -0.19453984
 H          4.24945761        2.62862753        1.53232424
 H          5.01640580        1.59038908        0.33015686
 H         -1.14097933        3.54251643       -3.28619244
 H         -2.42187636        4.20085932       -2.24859586
 H         -0.81514289        4.93370865       -2.23043421
 N         -2.65035684        0.24865478       -0.06729304
 N         -1.69580627       -1.68550000       -0.16380738
 N         -1.55441934       -0.36173087       -0.21330571
 C         -3.62563129       -0.69053027        0.09336352
 C         -3.00893346       -1.96699344        0.03128086
 C         -5.00185960       -0.57596946        0.28863370
 C         -3.74175635       -3.14095936        0.16011208
 C         -5.71536150       -1.74451245        0.41531928
 C         -5.09786356       -3.00217396        0.35233304
 H         -5.47056651        0.39300952        0.33680383
 H         -3.26579340       -4.10732053        0.11236697
 H         -6.78312207       -1.70118925        0.56850878
 H         -5.70905317       -3.88565425        0.45897045
 H         -0.88299817       -2.29171481       -0.29137069
          57
  -94.8058843114000       4.636599956533091E-003 !mtd8
 RU         0.20777798        0.53748111       -0.26251806
 O          0.85798733       -2.63442707       -1.04528213
 O          3.11721956       -3.28168344       -0.05281714
 O         -0.38238896        1.64255572        1.36602262
 O          0.81430525       -0.85488022        1.12342583
 O          1.98573855        1.56349295       -0.21125847
 O         -0.49063311        1.94573997       -1.58718545
 C          1.44183442       -1.50653892       -1.48518631
 C          3.60445188       -2.26469909       -0.58142097
 C         -0.83542671        2.80365717        1.26723885
 C          1.92220688       -0.78214242        1.70061772
 C          2.90196184        1.24981206        0.57454626
 C         -0.92142077        3.05543027       -1.21186515
 C          0.62536256       -0.55878001       -2.15865824
 C          2.81852757       -1.32517992       -1.30302456
 C          5.08445749       -1.99003533       -0.48348564
 C         -1.17809339        3.48602557        2.58044545
 C         -1.08809817        3.52735871        0.10019877
 C          2.20271631       -1.86119964        2.72389687
 C          2.94241203        0.15580986        1.46255774
 C          4.12667295        2.14703676        0.56370945
 C         -1.32650363        4.01027107       -2.32026789
 H         -0.30398954       -0.93818581       -2.58141512
 H          1.14439702        0.16303134       -2.78565334
 H          1.57191340       -3.13812209       -0.54039785
 H          3.28653886       -0.44917840       -1.72214703
 H          5.53221435       -2.09203024       -1.47079877
 H          5.26086187       -0.97676936       -0.13241272
 H          5.54897600       -2.70257461        0.19313383
 H         -0.64218793        4.42892896        2.65730805
 H         -2.24598662        3.68720065        2.61906961
 H         -0.90270863        2.84002618        3.41025374
 H         -1.49656690        4.51942100        0.21801366
 H          2.84821396       -1.49863073        3.51719082
 H          1.26570696       -2.22417678        3.13872231
 H          2.69589606       -2.69027531        2.21546747
 H          3.84079543        0.05097185        2.05318076
 H          4.00332276        2.91878182       -0.19193673
 H          4.24918432        2.61428863        1.53831169
 H          5.02037731        1.56601741        0.34775168
 H         -2.38447692        4.24507363       -2.23317210
 H         -0.75831283        4.93367877       -2.23994654
 H         -1.13551607        3.54770960       -3.28474664
 N         -2.65257146        0.25694939       -0.06722208
 N         -1.70321812       -1.67944431       -0.16980351
 N         -1.55857258       -0.35589962       -0.21744286
 C         -3.62971560       -0.68010310        0.09485681
 C         -3.01634141       -1.95795878        0.02892865
 C         -5.00502813       -0.56255794        0.29467366
 C         -3.75157865       -3.13034363        0.15869419
 C         -5.72094186       -1.72953601        0.42222951
 C         -5.10667257       -2.98862089        0.35564144
 H         -5.47110585        0.40754847        0.34564987
 H         -3.27806246       -4.09776396        0.10816561
 H         -6.78808004       -1.68381597        0.57895147
 H         -5.71956345       -3.87081376        0.46332032
 H         -0.89234745       -2.28785308       -0.29962148
          57
  -94.8058842298000       4.636199609410609E-003 !mtd8
 RU         0.20754551        0.53592769       -0.26107137
 O          0.85685161       -2.63714471       -1.03951810
 O          3.11961363       -3.28208957       -0.05191250
 O         -0.38184131        1.64478703        1.36516949
 O          0.81319804       -0.85551048        1.12618326
 O          1.98615244        1.56088428       -0.21057580
 O         -0.48718914        1.94331764       -1.58856410
 C          1.43938574       -1.50972788       -1.48245095
 C          3.60494760       -2.26615321       -0.58408969
 C         -0.83299518        2.80639247        1.26386922
 C          1.92184450       -0.78394853        1.70202533
 C          2.90180360        1.24795052        0.57623799
 C         -0.91342006        3.05557719       -1.21561494
 C          0.62140458       -0.56349852       -2.15613940
 C          2.81638914       -1.32752121       -1.30404210
 C          5.08518219       -1.99058771       -0.49205671
 C         -1.17784008        3.49096370        2.57537148
 C         -1.08120419        3.52954626        0.09549566
 C          2.20315481       -1.86323968        2.72487814
 C          2.94246754        0.15342108        1.46349946
 C          4.12492004        2.14739503        0.56835950
 C         -1.31160122        4.01066142       -2.32632378
 H         -0.30863242       -0.94376375       -2.57659504
 H          1.13911067        0.15733216       -2.78533139
 H          1.57195083       -3.13986613       -0.53557239
 H          3.28287387       -0.45181662       -1.72550459
 H          5.26159638       -0.98123421       -0.12973110
 H          5.55489607       -2.71003020        0.17358435
 H          5.52728032       -2.07946342       -1.48311783
 H         -0.90678734        2.84508731        3.40668340
 H         -0.63966485        4.43251270        2.65296314
 H         -2.24529542        3.69506570        2.61043416
 H         -1.48683237        4.52299976        0.21136405
 H          2.83912407       -1.49672064        3.52411580
 H          1.26591023       -2.23472535        3.13161997
 H          2.70775167       -2.68695579        2.21899178
 H          3.84084029        0.04816232        2.05406517
 H          4.23797070        2.62189901        1.54068874
 H          5.02180051        1.56711481        0.36416432
 H          4.00582377        2.91379243       -0.19337624
 H         -1.11995046        3.54590626       -3.28963172
 H         -2.36877894        4.25021270       -2.24252048
 H         -0.73954026        4.93164731       -2.24572460
 N         -2.65292121        0.25904202       -0.06274373
 N         -1.70659062       -1.67861666       -0.16917006
 N         -1.55987882       -0.35517271       -0.21401356
 C         -3.63160028       -0.67678054        0.09712273
 C         -3.02028164       -1.95548158        0.02847807
 C         -5.00680644       -0.55746535        0.29673111
 C         -3.75753831       -3.12701296        0.15416651
 C         -5.72472674       -1.72362571        0.42051028
 C         -5.11257445       -2.98353992        0.35042380
 H         -5.47132611        0.41324051        0.35032466
 H         -3.28565971       -4.09510856        0.10102498
 H         -6.79187040       -1.67655164        0.57681840
 H         -5.72710097       -3.86498218        0.45470194
 H         -0.89666301       -2.28827480       -0.29882125
          57
  -94.8058841269000       4.635694809220530E-003 !md4
 RU         0.20922399        0.53150897       -0.26059319
 O          0.84556361       -2.64409718       -1.02513730
 O          3.11199150       -3.27672319       -0.03919430
 O         -0.35893745        1.64948716        1.36690964
 O          0.82445725       -0.85155701        1.13081420
 O          1.98934680        1.55469660       -0.23298568
 O         -0.50147953        1.93163691       -1.58730195
 C          1.42508584       -1.51999854       -1.48024022
 C          3.59483965       -2.26510171       -0.58226999
 C         -0.80907993        2.81151340        1.26497013
 C          1.93724717       -0.77601691        1.69788328
 C          2.91157270        1.24511660        0.54741387
 C         -0.92915828        3.04346275       -1.21454662
 C          0.60345394       -0.57838867       -2.15536155
 C          2.80343863       -1.33607477       -1.31110912
 C          5.07551330       -1.99004110       -0.49784218
 C         -1.12918695        3.50603800        2.57748685
 C         -1.07756740        3.52581927        0.09578764
 C          2.22432300       -1.84529472        2.72955170
 C          2.95804802        0.15685864        1.44219806
 C          4.13570192        2.14287197        0.52317790
 C         -1.35089799        3.98888729       -2.32485528
 H         -0.33032576       -0.95997425       -2.56608845
 H          1.11693240        0.13834750       -2.79254293
 H          1.56338485       -3.14109976       -0.51897236
 H          3.26702295       -0.46450954       -1.74414033
 H          5.52912951       -2.63043634        0.25417618
 H          5.52901581       -2.20705043       -1.46415114
 H          5.26063289       -0.94619278       -0.26060402
 H         -0.82824634        2.87302293        3.40843985
 H         -0.60304673        4.45593189        2.63126477
 H         -2.19833972        3.69514922        2.63785073
 H         -1.48324438        4.51929602        0.21125127
 H          1.28949547       -2.20884044        3.14888580
 H          2.72088109       -2.67624035        2.22745033
 H          2.86914343       -1.47254882        3.51879062
 H          3.86169590        0.05404166        2.02498410
 H          4.02167133        2.88990947       -0.25834063
 H          4.24174205        2.64269102        1.48364628
 H          5.03402517        1.55766878        0.34121865
 H         -2.40598287        4.22947883       -2.22060579
 H         -0.77711591        4.91038313       -2.26445324
 H         -1.17958789        3.51585995       -3.28796131
 N         -2.65044537        0.26375001       -0.04718118
 N         -1.71195595       -1.67776499       -0.15256850
 N         -1.55961714       -0.35494693       -0.19595240
 C         -3.63362977       -0.66809023        0.10837461
 C         -3.02757523       -1.94929184        0.03995046
 C         -5.00919884       -0.54318586        0.30197171
 C         -3.77052301       -3.11786194        0.15949909
 C         -5.73284529       -1.70647212        0.41938159
 C         -5.12590508       -2.96889383        0.34924352
 H         -5.46973542        0.42942309        0.35542418
 H         -3.30266184       -4.08788759        0.10610979
 H         -6.80058294       -1.65507595        0.57021861
 H         -5.74489665       -3.84786662        0.44781703
 H         -0.90434034       -2.29068027       -0.28161560
          57
  -94.8058840003000       4.635073818527571E-003 !mtd3
 RU         0.20687518        0.53299106       -0.25665287
 O          0.84557799       -2.64562137       -1.01764442
 O          3.11532822       -3.28308055       -0.04297311
 O         -0.36142030        1.65594721        1.36742120
 O          0.82719881       -0.84711914        1.13542826
 O          1.98626902        1.55760189       -0.23446872
 O         -0.50568012        1.92863676       -1.58710256
 C          1.42478296       -1.52222497       -1.47479833
 C          3.59716734       -2.27180651       -0.58742679
 C         -0.80856749        2.81879598        1.26199169
 C          1.94244688       -0.77175342        1.69778803
 C          2.91117860        1.24966151        0.54339915
 C         -0.93102135        3.04255703       -1.21806890
 C          0.60176677       -0.58049187       -2.14841977
 C          2.80362660       -1.33967645       -1.31006091
 C          5.07852278       -1.99833440       -0.50998376
 C         -1.12472122        3.51932018        2.57234561
 C         -1.07645413        3.52999556        0.09073175
 C          2.23410870       -1.84189764        2.72729610
 C          2.96152290        0.16198803        1.43868327
 C          4.13496699        2.14775055        0.51390761
 C         -1.35430111        3.98379770       -2.33129998
 H         -0.33241479       -0.96273608       -2.55770771
 H          1.11438952        0.13534146       -2.78739510
 H          1.56486854       -3.14417833       -0.51515693
 H          3.26689125       -0.46826776       -1.74373426
 H          5.52093717       -2.16683839       -1.49080813
 H          5.26323794       -0.96612144       -0.22537796
 H          5.54235056       -2.67096323        0.20679956
 H         -0.84133496        2.88091573        3.40531914
 H         -0.57964422        4.45839884        2.62928474
 H         -2.19005905        3.73028793        2.62573004
 H         -1.47956495        4.52484741        0.20333430
 H          1.30171158       -2.20117881        3.15553764
 H          2.72211301       -2.67535483        2.22101107
 H          2.88807775       -1.47219029        3.51032966
 H          3.86725434        0.06015649        2.01843761
 H          4.25693650        2.63345231        1.47962391
 H          5.02967032        1.56446896        0.30886576
 H          4.00962087        2.90549711       -0.25545008
 H         -0.78786273        4.90967441       -2.26963645
 H         -1.17581085        3.51068411       -3.29305737
 H         -2.41168598        4.21642617       -2.23180298
 N         -2.65330771        0.26131521       -0.04845198
 N         -1.71032373       -1.67867811       -0.14108100
 N         -1.56058703       -0.35575400       -0.18970154
 C         -3.63532112       -0.67193035        0.10624719
 C         -3.02626682       -1.95213594        0.04622812
 C         -5.01215301       -0.54919391        0.29210119
 C         -3.76724669       -3.12178508        0.16734632
 C         -5.73391987       -1.71353175        0.41064137
 C         -5.12391114       -2.97493909        0.34935315
 H         -5.47507577        0.42262542        0.33886321
 H         -3.29699985       -4.09100315        0.12065835
 H         -6.80255942       -1.66379682        0.55549444
 H         -5.74148664       -3.85481600        0.44870798
 H         -0.90127988       -2.29047217       -0.26615604
          57
  -94.8058826874000       4.628638763072275E-003 !mtd5
 RU         0.20859300        0.53515860       -0.26317191
 O          0.84585056       -2.63983124       -1.04274310
 O          3.10212866       -3.28857169       -0.04700091
 O         -0.36975343        1.64809553        1.36423687
 O          0.81607842       -0.85461970        1.12497437
 O          1.98874674        1.55780560       -0.21997367
 O         -0.49298301        1.94037455       -1.58935766
 C          1.43203189       -1.51411669       -1.48517746
 C          3.59248048       -2.27418081       -0.57814714
 C         -0.81403645        2.81240863        1.26335391
 C          1.92579590       -0.78264027        1.69855480
 C          2.90579404        1.24529845        0.56535376
 C         -0.91757192        3.05319691       -1.21600977
 C          0.61784083       -0.56528680       -2.15945992
 C          2.80956779       -1.33593140       -1.30434082
 C          5.07349914       -2.00563917       -0.48049402
 C         -1.13995830        3.50432145        2.57586240
 C         -1.07101818        3.53232981        0.09491483
 C          2.20682036       -1.85830905        2.72523683
 C          2.94745429        0.15237421        1.45468791
 C          4.12926444        2.14422260        0.55408277
 C         -1.32814818        4.00384551       -2.32604628
 H         -0.31362888       -0.94176776       -2.58009236
 H          1.13827403        0.15418475       -2.78798942
 H          1.55894278       -3.14349846       -0.53605670
 H          3.27942198       -0.46251128       -1.72671159
 H          5.26037528       -0.96648857       -0.22462207
 H          5.52023086       -2.65982521        0.26375089
 H          5.53237504       -2.20797553       -1.44741039
 H         -0.59206720        4.44096359        2.64484608
 H         -2.20500450        3.71873642        2.62074713
 H         -0.86668765        2.85874397        3.40669247
 H         -1.47207448        4.52758840        0.21124139
 H          2.84982365       -1.49177467        3.51877731
 H          1.26977001       -2.22203329        3.13932351
 H          2.70290726       -2.68780163        2.22042497
 H          3.84754715        0.04718413        2.04254524
 H          4.01410884        2.90297376       -0.21589659
 H          4.23665201        2.62901647        1.52202611
 H          5.02741515        1.56205403        0.36153918
 H         -2.37824996        4.26376101       -2.21833167
 H         -0.73735748        4.91486363       -2.26927787
 H         -1.16812552        3.52655244       -3.28902089
 N         -2.65109350        0.26280838       -0.05067184
 N         -1.71004013       -1.67659819       -0.17150590
 N         -1.56023657       -0.35332347       -0.20978465
 C         -3.63144166       -0.67142164        0.10809711
 C         -3.02363819       -1.95122908        0.02967499
 C         -5.00549448       -0.54991617        0.31444515
 C         -3.76337199       -3.12169448        0.15071737
 C         -5.72582798       -1.71503769        0.43388519
 C         -5.11727231       -2.97604927        0.35303336
 H         -5.46728198        0.42159506        0.37614009
 H         -3.29410774       -4.09058834        0.08939971
 H         -6.79218271       -1.66635261        0.59501175
 H         -5.73378751       -3.85654725        0.45365974
 H         -0.90193557       -2.28761019       -0.30749739
          57
  -94.8058824213000       4.627335588304104E-003 !md7
 RU         0.20806096        0.53148217       -0.25935296
 O          0.84258692       -2.64600852       -1.02071834
 O          3.11031767       -3.28128541       -0.03965440
 O         -0.35597939        1.65371115        1.36667120
 O          0.82414499       -0.85013511        1.13308275
 O          1.98928438        1.55290319       -0.23604060
 O         -0.50406748        1.92928268       -1.58775672
 C          1.42249646       -1.52289123       -1.47764244
 C          3.59328011       -2.27087615       -0.58478693
 C         -0.79971280        2.81800721        1.26291217
 C          1.93771513       -0.77471068        1.69858613
 C          2.91208724        1.24395022        0.54392913
 C         -0.92817411        3.04307244       -1.21678857
 C          0.60066646       -0.58109325       -2.15250537
 C          2.80127257       -1.34039176       -1.31116396
 C          5.07475871       -1.99839095       -0.50556391
 C         -1.11023002        3.51869190        2.57451066
 C         -1.06915822        3.53017847        0.09262644
 C          2.22518923       -1.84238737        2.73184752
 C          2.95876921        0.15716412        1.44046654
 C          4.13726574        2.14024019        0.51652198
 C         -1.35418006        3.98515410       -2.32828367
 H         -0.33355877       -0.96266144       -2.56227431
 H          1.11413625        0.13441888       -2.79110616
 H          1.56074068       -3.14356977       -0.51557998
 H          3.26514073       -0.46961680       -1.74549393
 H          5.53213039       -2.64904385        0.23526374
 H          5.52256622       -2.20194722       -1.47740830
 H          5.26176228       -0.95799425       -0.25482245
 H         -0.56816867        4.45968906        2.62758851
 H         -2.17601621        3.72581169        2.63392376
 H         -0.82001751        2.88177237        3.40629317
 H         -1.47011894        4.52573808        0.20668011
 H          2.72803143       -2.67121316        2.23260555
 H          2.86466298       -1.46613351        3.52381875
 H          1.29024782       -2.21007500        3.14738828
 H          3.86292197        0.05463451        2.02254839
 H          4.25406373        2.63095894        1.48036796
 H          5.03244903        1.55481576        0.32003213
 H          4.01723020        2.89422972       -0.25739991
 H         -1.18750533        3.50881808       -3.29060223
 H         -2.40871919        4.22660551       -2.22009704
 H         -0.77968491        4.90655175       -2.27347567
 N         -2.65200525        0.26470351       -0.04605629
 N         -1.71340496       -1.67697091       -0.14745468
 N         -1.56102414       -0.35421320       -0.19252158
 C         -3.63543796       -0.66695409        0.10932517
 C         -3.02931492       -1.94824487        0.04332839
 C         -5.01130722       -0.54180838        0.30070646
 C         -3.77241879       -3.11669615        0.16320201
 C         -5.73513004       -1.70496267        0.41836313
 C         -5.12808889       -2.96750412        0.35065663
 H         -5.47198744        0.43086964        0.35227167
 H         -3.30447418       -4.08672762        0.11147501
 H         -6.80308133       -1.65345549        0.56744308
 H         -5.74729567       -3.84631549        0.44929387
 H         -0.90581064       -2.29016637       -0.27546517
          57
  -94.8058819892000       4.625220241336118E-003 !mtd3
 RU         0.20706353        0.53496110       -0.25793102
 O          0.85990264       -2.63928079       -1.02579412
 O          3.13002509       -3.27117455       -0.04669885
 O         -0.37560043        1.65008892        1.36645409
 O          0.82143221       -0.84990913        1.13208551
 O          1.98436953        1.56272317       -0.21960867
 O         -0.49956856        1.93386958       -1.58812205
 C          1.43641406       -1.51241548       -1.47774843
 C          3.60927900       -2.25589174       -0.58593546
 C         -0.83273937        2.80914203        1.26205077
 C          1.93475976       -0.77789060        1.69852752
 C          2.90591043        1.25165339        0.56098365
 C         -0.93372011        3.04403132       -1.21788569
 C          0.61234012       -0.57189522       -2.15161950
 C          2.81394193       -1.32462650       -1.30771114
 C          5.08977590       -1.97869052       -0.50558258
 C         -1.16508729        3.50179056        2.57257768
 C         -1.09543024        3.52381613        0.09173163
 C          2.22344632       -1.85343505        2.72324463
 C          2.95461092        0.15749458        1.44845059
 C          4.12733914        2.15328456        0.54503282
 C         -1.34964490        3.98887762       -2.33085610
 H         -0.31897766       -0.95633590       -2.56533378
 H          1.12460746        0.14778275       -2.78651115
 H          1.57925397       -3.13667486       -0.52249277
 H          3.27465011       -0.44986512       -1.73733313
 H          5.54850849       -2.62700896        0.23647776
 H          5.53898379       -2.18272468       -1.47671588
 H          5.27361622       -0.93733828       -0.25647779
 H         -2.22384878        3.74719747        2.59988626
 H         -0.92372763        2.84438874        3.40407390
 H         -0.59104435        4.42165426        2.65677741
 H         -1.50661725        4.51524166        0.20529522
 H          1.28869488       -2.23145271        3.12968297
 H          2.73521787       -2.67395195        2.21942722
 H          2.85561200       -1.48025303        3.52248342
 H          3.85840891        0.05219472        2.03056378
 H          4.25071293        2.62201296        1.51888983
 H          5.02270605        1.57539434        0.32767875
 H          3.99885344        2.92390818       -0.21093069
 H         -0.79239441        4.91929229       -2.25562547
 H         -1.15406129        3.52345664       -3.29306121
 H         -2.41034383        4.21148254       -2.24438890
 N         -2.65246725        0.25639659       -0.05327063
 N         -1.70547645       -1.68106460       -0.15707319
 N         -1.55888894       -0.35756147       -0.20130136
 C         -3.63154883       -0.67961192        0.10310125
 C         -3.01988389       -1.95819974        0.03577998
 C         -5.00754349       -0.56050504        0.29727550
 C         -3.75766677       -3.12987714        0.15682357
 C         -5.72601479       -1.72682659        0.41632513
 C         -5.11359196       -2.98664510        0.34711951
 H         -5.47225037        0.41015038        0.35005646
 H         -3.28560100       -4.09790900        0.10423710
 H         -6.79386514       -1.67995831        0.56778449
 H         -5.72863893       -3.86823216        0.44697852
 H         -0.89525863       -2.29074694       -0.28447720
          57
  -94.8058819458000       4.625007829904476E-003 !mtd12
 RU         0.20749406        0.53210695       -0.25731538
 O          0.84916490       -2.64480868       -1.01547809
 O          3.11933165       -3.27672059       -0.03718190
 O         -0.36020358        1.65407056        1.36764021
 O          0.83070839       -0.84523233        1.13621725
 O          1.98564872        1.55891570       -0.23876973
 O         -0.51017874        1.92599653       -1.58684105
 C          1.42713806       -1.52130629       -1.47405007
 C          3.60017707       -2.26621992       -0.58387666
 C         -0.81259734        2.81492678        1.26296745
 C          1.94574001       -0.76649620        1.69843101
 C          2.91255811        1.25201614        0.53712326
 C         -0.94049150        3.03776438       -1.21689150
 C          0.60309570       -0.58146993       -2.14899909
 C          2.80580673       -1.33692205       -1.30932488
 C          5.08132640       -1.99134379       -0.50717610
 C         -1.13058211        3.51337482        2.57398452
 C         -1.08610162        3.52463091        0.09208246
 C          2.23846756       -1.83231310        2.73212262
 C          2.96427812        0.16680725        1.43525707
 C          4.13695931        2.14900014        0.50173426
 C         -1.36903261        3.97741704       -2.32946042
 H         -0.33053568       -0.96524741       -2.55806647
 H          1.11484391        0.13455369       -2.78843539
 H          1.56847896       -3.14122321       -0.51114550
 H          3.26817690       -0.46597258       -1.74487306
 H          5.54427563       -2.65558589        0.21794797
 H          5.52514374       -2.17172718       -1.48529393
 H          5.26579791       -0.95584493       -0.23473722
 H         -0.61167198        4.46758034        2.62039601
 H         -2.20095252        3.69427627        2.63929636
 H         -0.82048034        2.88650736        3.40624321
 H         -1.49385528        4.51751652        0.20519319
 H          1.30645515       -2.18956579        3.16297977
 H          2.72573120       -2.66800603        2.22873123
 H          2.89340899       -1.45932890        3.51282660
 H          3.87080944        0.06666230        2.01406513
 H          4.25917563        2.64100161        1.46422843
 H          5.03134453        1.56387608        0.30062755
 H          4.01201795        2.90185790       -0.27247709
 H         -2.42227051        4.22257554       -2.21781856
 H         -0.79138055        4.89713562       -2.27969954
 H         -1.20724050        3.49784971       -3.29097450
 N         -2.65093669        0.25940028       -0.04351822
 N         -1.71013382       -1.68124380       -0.14416363
 N         -1.55902358       -0.35831383       -0.18807304
 C         -3.63374063       -0.67330638        0.10933760
 C         -3.02618670       -1.95395827        0.04384134
 C         -5.01011486       -0.54959742        0.29777702
 C         -3.76855449       -3.12315129        0.16096255
 C         -5.73315637       -1.71351276        0.41286373
 C         -5.12479612       -2.97539085        0.34543020
 H         -5.47184059        0.42256697        0.34878508
 H         -3.29953640       -4.09273417        0.10947330
 H         -6.80150155       -1.66299582        0.55949765
 H         -5.74337543       -3.85491597        0.44172977
 H         -0.90153557       -2.29326493       -0.27083531
          57
  -94.8058818050000       4.624318783602726E-003 !mtd1
 RU         0.20528800        0.53672679       -0.25666342
 O          0.86100947       -2.63746443       -1.02637193
 O          3.12855718       -3.28014395       -0.04932439
 O         -0.38383688        1.64918574        1.36722795
 O          0.82073424       -0.84862160        1.13239062
 O          1.98160590        1.56605210       -0.21704645
 O         -0.49754055        1.93723958       -1.58714299
 C          1.44090210       -1.51102605       -1.47497426
 C          3.61123453       -2.26574215       -0.58688782
 C         -0.83767440        2.80947864        1.26319772
 C          1.93292485       -0.77438867        1.70095577
 C          2.90345184        1.25550301        0.56336533
 C         -0.92606502        3.04952129       -1.21690716
 C          0.61947121       -0.56759777       -2.14858211
 C          2.81859262       -1.32768220       -1.30307284
 C          5.09236734       -1.99155464       -0.50540674
 C         -1.17910255        3.49839440        2.57333782
 C         -1.09127415        3.52777681        0.09297748
 C          2.22185108       -1.85027661        2.72526170
 C          2.95135476        0.16299684        1.45280042
 C          4.12700413        2.15416163        0.54237235
 C         -1.33062364        3.99935143       -2.32981849
 H         -0.31064210       -0.95083861       -2.56620457
 H          1.13451840        0.15230410       -2.78105112
 H          1.57888384       -3.13863655       -0.52461805
 H          3.28296511       -0.45301233       -1.72896441
 H          5.27169664       -0.98944259       -0.12454993
 H          5.56885831       -2.72313049        0.14195681
 H          5.52478160       -2.06011750       -1.50225872
 H         -2.24543807        3.70811753        2.60849344
 H         -0.91061110        2.85309682        3.40593959
 H         -0.63598846        4.43734850        2.64857864
 H         -1.49899146        4.52064686        0.20650075
 H          2.86420790       -1.48133878        3.51827411
 H          1.28770579       -2.22012011        3.14054377
 H          2.72227319       -2.67592529        2.21824881
 H          3.85418460        0.05960775        2.03690138
 H          5.01492033        1.57735403        0.29302393
 H          3.98620764        2.93989976       -0.19560013
 H          4.27338913        2.60202448        1.52271284
 H         -2.38836730        4.23559525       -2.24382490
 H         -0.76148808        4.92255181       -2.25407812
 H         -1.14014718        3.53186070       -3.29202558
 N         -2.65444874        0.25404780       -0.06169579
 N         -1.70439867       -1.68240694       -0.15601059
 N         -1.55961597       -0.35889444       -0.20477438
 C         -3.63253794       -0.68280679        0.09572016
 C         -3.01881160       -1.96075974        0.03494260
 C         -5.00918940       -0.56496546        0.28604311
 C         -3.75511096       -3.13298955        0.15978754
 C         -5.72617197       -1.73181378        0.40873251
 C         -5.11162325       -2.99098108        0.34675377
 H         -5.47551934        0.40519820        0.33331745
 H         -3.28152125       -4.10056081        0.11273652
 H         -6.79442744       -1.68590157        0.55763248
 H         -5.72549256       -3.87303803        0.44971819
 H         -0.89293825       -2.29095792       -0.28053303
          57
  -94.8058815392000       4.623018292749724E-003 !mtd1
 RU         0.20701138        0.53349692       -0.26049065
 O          0.83819417       -2.64395658       -1.03368600
 O          3.09953190       -3.29437654       -0.04893390
 O         -0.36566832        1.65001340        1.36648878
 O          0.81297989       -0.85639192        1.12815314
 O          1.99025301        1.55091331       -0.22185794
 O         -0.48873122        1.94102272       -1.58734137
 C          1.42386862       -1.52026319       -1.48177076
 C          3.58808973       -2.28192089       -0.58501893
 C         -0.79937812        2.81825105        1.26502047
 C          1.92407868       -0.78695733        1.69941349
 C          2.90800720        1.23663457        0.56199199
 C         -0.90032451        3.05882530       -1.21459532
 C          0.60780824       -0.57219872       -2.15511127
 C          2.80228729       -1.34335161       -1.30786175
 C          5.06962254       -2.01281557       -0.49554542
 C         -1.11924345        3.51357042        2.57722418
 C         -1.04875151        3.54021316        0.09619820
 C          2.20492830       -1.86271475        2.72610486
 C          2.94778336        0.14507126        1.45291996
 C          4.13559099        2.12988547        0.54467597
 C         -1.30099339        4.01339783       -2.32485126
 H         -0.32555917       -0.94914790       -2.57110959
 H          1.12644565        0.14472441       -2.78799449
 H          1.55300378       -3.14771130       -0.52984894
 H          3.27127019       -0.47123675       -1.73394975
 H          5.53086081       -2.70862966        0.20045544
 H          5.51521556       -2.14747914       -1.48000336
 H          5.25324478       -0.99083047       -0.17516265
 H         -0.55344912        4.43922176        2.65074631
 H         -2.18003656        3.74873774        2.61752165
 H         -0.86210340        2.86134866        3.40802045
 H         -1.43971587        4.53955022        0.21200649
 H          1.26744923       -2.23250432        3.13382466
 H          2.70960468       -2.68835955        2.22352282
 H          2.84057686       -1.49322375        3.52424764
 H          3.84844636        0.03784424        2.03961081
 H          4.00698378        2.90737396       -0.20417641
 H          4.27083204        2.58929830        1.52130121
 H          5.02463085        1.54711680        0.31438591
 H         -0.70991116        4.92372700       -2.26109445
 H         -1.13512707        3.53845699       -3.28797259
 H         -2.35164743        4.27394940       -2.22407812
 N         -2.65530135        0.26837957       -0.05880949
 N         -1.71520362       -1.67277757       -0.15620715
 N         -1.56394394       -0.34999974       -0.20478060
 C         -3.63774307       -0.66369369        0.10031634
 C         -3.03050312       -1.94463806        0.03746682
 C         -5.01342215       -0.53941884        0.29365685
 C         -3.77199895       -3.11343624        0.16359366
 C         -5.73568795       -1.70292060        0.41733215
 C         -5.12738422       -2.96503981        0.35359405
 H         -5.47508566        0.43290126        0.34236217
 H         -3.30295076       -4.08315225        0.11516478
 H         -6.80340939       -1.65196708        0.56841310
 H         -5.74523224       -3.84419335        0.45761235
 H         -0.90733097       -2.28556917       -0.28420510
          57
  -94.8058798901000       4.614957841387288E-003 !mtd11
 RU         0.20815464        0.53002370       -0.25625969
 O          0.84347488       -2.64734335       -1.01346671
 O          3.11740508       -3.27368369       -0.03971682
 O         -0.35482364        1.65373701        1.36913465
 O          0.82791791       -0.85013818        1.13605057
 O          1.98941797        1.55149815       -0.23760427
 O         -0.50434308        1.92679627       -1.58553347
 C          1.41893302       -1.52433163       -1.47617692
 C          3.59523770       -2.26303348       -0.58899059
 C         -0.80314962        2.81624906        1.26437215
 C          1.94363889       -0.77546259        1.69757469
 C          2.91504742        1.24216483        0.53888502
 C         -0.92911150        3.04059806       -1.21545839
 C          0.59229615       -0.58591677       -2.14963095
 C          2.79795879       -1.33789913       -1.31628925
 C          5.07586732       -1.98509746       -0.51493780
 C         -1.11801075        3.51621257        2.57533755
 C         -1.07309860        3.52748201        0.09366900
 C          2.23451152       -1.84397870        2.72895565
 C          2.96432336        0.15575582        1.43569914
 C          4.14044013        2.13797803        0.50690993
 C         -1.35337613        3.98224273       -2.32794851
 H         -0.34344600       -0.97004275       -2.55348333
 H          1.10120115        0.12886844       -2.79264110
 H          1.56532961       -3.14225768       -0.51110820
 H          3.25749480       -0.46709691       -1.75514222
 H          5.52408698       -2.20803924       -1.48235378
 H          5.26065696       -0.93935296       -0.28607501
 H          5.53473664       -2.61960776        0.23880180
 H         -0.83147139        2.87850768        3.40778069
 H         -0.57508929        4.45659026        2.63113315
 H         -2.18376043        3.72459604        2.63086143
 H         -1.47646666        4.52212420        0.20716188
 H          2.88715533       -1.47261691        3.51233382
 H          1.30183544       -2.20339373        3.15647825
 H          2.72396259       -2.67756266        2.22425142
 H          3.87060981        0.05277483        2.01431477
 H          5.03809217        1.55024874        0.32996376
 H          4.02724054        2.87889542       -0.28053054
 H          4.24702421        2.64557432        1.46326602
 H         -1.17752326        3.50862355       -3.28995288
 H         -2.41018914        4.21647916       -2.22631142
 H         -0.78536383        4.90725189       -2.26768195
 N         -2.65247385        0.26504644       -0.04862090
 N         -1.71365809       -1.67719122       -0.13578637
 N         -1.56079789       -0.35473006       -0.18605208
 C         -3.63695819       -0.66573643        0.10512042
 C         -3.03073666       -1.94742952        0.04858864
 C         -5.01396763       -0.53949127        0.28723880
 C         -3.77475390       -3.11515781        0.16949548
 C         -5.73875220       -1.70194972        0.40565628
 C         -5.13153603       -2.96485635        0.34780751
 H         -5.47479663        0.43348498        0.33042988
 H         -3.30669830       -4.08555091        0.12540704
 H         -6.80766717       -1.64953503        0.54745050
 H         -5.75144883       -3.84313060        0.44676939
 H         -0.90570920       -2.29098889       -0.25735218
          57
  -94.8058797518000       4.614282499378666E-003 !mtd9
 RU         0.20564361        0.53332770       -0.25408719
 O          0.84904531       -2.64603476       -1.00835037
 O          3.12192092       -3.28098781       -0.03818502
 O         -0.36338237        1.65765900        1.36877659
 O          0.83216081       -0.84193350        1.14000704
 O          1.98369054        1.56035794       -0.24010124
 O         -0.51188504        1.92497280       -1.58603481
 C          1.42678757       -1.52335126       -1.46918309
 C          3.60195838       -2.27138538       -0.58705760
 C         -0.81475404        2.81870708        1.26206202
 C          1.94883280       -0.76312036        1.69895799
 C          2.91306002        1.25384451        0.53294487
 C         -0.93881363        3.03872304       -1.21831213
 C          0.60154400       -0.58366625       -2.14324633
 C          2.80586979       -1.34011721       -1.30823805
 C          5.08364997       -1.99755473       -0.51624769
 C         -1.13203133        3.52022521        2.57161541
 C         -1.08510427        3.52753489        0.08988103
 C          2.24444400       -1.82851946        2.73226977
 C          2.96687592        0.16973351        1.43227558
 C          4.13861166        2.14904305        0.49122631
 C         -1.36334119        3.97812252       -2.33263670
 H         -0.33232951       -0.96824222       -2.55110829
 H          1.11253856        0.13138802       -2.78437988
 H          1.56944503       -3.14336561       -0.50652039
 H          3.26807350       -0.46965863       -1.74495045
 H          5.26766657       -0.97571240       -0.19551471
 H          5.55619331       -2.69323683        0.17223418
 H          5.51697758       -2.12775154       -1.50673855
 H         -0.57620882        4.45276115        2.63360181
 H         -2.19505867        3.74371771        2.61876002
 H         -0.86069962        2.87734108        3.40517512
 H         -1.49068267        4.52152502        0.20125555
 H          2.73001649       -2.66455842        2.22783252
 H          2.90189346       -1.45536218        3.51073248
 H          1.31370605       -2.18534242        3.16618552
 H          3.87502498        0.06988956        2.00864365
 H          4.27629925        2.62939950        1.45744367
 H          5.02830998        1.56399787        0.26982905
 H          4.00465821        2.91068642       -0.27280968
 H         -0.79062364        4.90061527       -2.27750460
 H         -1.19274543        3.50054272       -3.29363026
 H         -2.41861029        4.21789041       -2.22812550
 N         -2.65337895        0.25812290       -0.04502881
 N         -1.70940786       -1.68150273       -0.13667115
 N         -1.56005592       -0.35843129       -0.18382945
 C         -3.63540131       -0.67565239        0.10648991
 C         -3.02576013       -1.95562986        0.04694113
 C         -5.01280810       -0.55356660        0.28836400
 C         -3.76681883       -3.12557916        0.16456794
 C         -5.73463881       -1.71826006        0.40335406
 C         -5.12406287       -2.97942135        0.34265786
 H         -5.47616940        0.41800784        0.33427036
 H         -3.29619467       -4.09457421        0.11836883
 H         -6.80377037       -1.66903760        0.54470845
 H         -5.74175833       -3.85957362        0.43886148
 H         -0.89973477       -2.29283021       -0.26023401
          57
  -94.7990781244000       3.453763945529311E-006 !mtd10
 RU         0.02854737        0.50936710       -0.28747439
 O          1.41136921       -2.23545874       -1.56478348
 O          3.68063400       -2.69746872       -0.39137312
 O         -0.95517643        1.19104212        1.38440096
 O          0.72704714       -1.01965501        0.89515647
 O          1.56218966        1.76804681        0.24149778
 O         -0.72170039        2.04527134       -1.43030987
 C          1.80412079       -0.96591285       -1.65191131
 C          3.98938510       -1.51863063       -0.63169658
 C         -1.54780721        2.29570755        1.43134491
 C          1.76379045       -0.92560994        1.58399503
 C          2.45311575        1.43396508        1.04767106
 C         -1.36673731        2.99899513       -0.94713702
 C          0.91067782       -0.03818085       -2.25206677
 C          3.09010179       -0.58968773       -1.22720601
 C          5.37380203       -1.00897449       -0.30404383
 C         -2.10356916        2.67882997        2.79345111
 C         -1.77855599        3.18427578        0.38291974
 C          2.14363288       -2.15337666        2.38532783
 C          2.62826908        0.18257258        1.66961057
 C          3.47849793        2.50179534        1.38784610
 C         -1.75812527        4.09051310       -1.92867850
 H          0.12699491       -0.46381650       -2.87298864
 H          1.34205127        0.89077143       -2.61710265
 H          2.11875769       -2.73106854       -1.06593410
 H          3.41131423        0.42726977       -1.38795742
 H          5.89443124       -0.76742221       -1.22919121
 H          5.31420768       -0.10694060        0.29927057
 H          5.93179560       -1.77350410        0.23029557
 H         -1.84664608        1.91363488        3.52174960
 H         -1.68472428        3.63237555        3.10583757
 H         -3.18535044        2.77615652        2.73719650
 H         -2.32764920        4.08505321        0.61151020
 H          2.56621398       -1.88293173        3.34822343
 H          1.27072710       -2.78718972        2.52032299
 H          2.88687318       -2.71228964        1.81675219
 H          3.48164325        0.08257241        2.32442180
 H          3.45586244        2.71128898        2.45490698
 H          4.47762235        2.16022771        1.12640862
 H          3.25138777        3.41082144        0.83654309
 H         -2.83431562        4.24339458       -1.91091393
 H         -1.27183238        5.02245594       -1.64986689
 H         -1.44389090        3.80491428       -2.92886970
 N         -1.59461433       -0.61040140       -0.74587524
 N         -3.21448100       -1.35723025       -1.89961682
 N         -2.10910393       -0.61263240       -1.90765975
 C         -2.35179430       -1.36197222        0.10663935
 C         -3.43095957       -1.86604203       -0.65610961
 C         -2.23127752       -1.66124142        1.46411663
 C         -4.40700289       -2.68063612       -0.09252320
 C         -3.20296380       -2.46569496        2.01000635
 C         -4.26795304       -2.96717408        1.24663309
 H         -1.40698738       -1.26484293        2.03573227
 H         -5.22724284       -3.06534057       -0.67782308
 H         -3.15286494       -2.72488130        3.05674084
 H         -5.00077020       -3.59658465        1.72894461
 H         -3.75091791       -1.48435052       -2.74285149
          57
  -94.7990719891000       3.431413557711224E-006 !mtd10
 RU         0.02933762        0.51526111       -0.29274475
 O          1.36214782       -2.24189877       -1.56932555
 O          3.62004355       -2.73735759       -0.38801321
 O         -0.94031836        1.20850045        1.38258603
 O          0.71955709       -1.01309137        0.89561034
 O          1.57350186        1.76543714        0.22573862
 O         -0.71619764        2.05366689       -1.43530290
 C          1.77629351       -0.97917605       -1.65901855
 C          3.94915146       -1.56438944       -0.63071363
 C         -1.51289482        2.32360272        1.43277618
 C          1.75450633       -0.92035560        1.58751810
 C          2.46080652        1.43037462        1.03566294
 C         -1.34057568        3.01919599       -0.94854616
 C          0.89933227       -0.03778079       -2.26157026
 C          3.06807481       -0.62322045       -1.23370343
 C          5.34116533       -1.07769821       -0.30056931
 C         -2.05187672        2.71755404        2.79849619
 C         -1.73549578        3.21513743        0.38516757
 C          2.12236823       -2.14458029        2.39981800
 C          2.62589502        0.18258128        1.66731514
 C          3.49244224        2.49368485        1.37112424
 C         -1.72600194        4.11320178       -1.92964079
 H          0.10846979       -0.44984297       -2.88237498
 H          1.34557699        0.88457604       -2.62532207
 H          2.05984326       -2.74718083       -1.06633016
 H          3.40637106        0.38776332       -1.39713876
 H          5.29895390       -0.14426164        0.25407870
 H          5.86768273       -1.83039424        0.28044691
 H          5.88450614       -0.90053740       -1.22744351
 H         -1.81363862        1.94291849        3.52317752
 H         -1.60383732        3.65740773        3.11205622
 H         -3.13051972        2.84670342        2.74766320
 H         -2.26654286        4.12589586        0.61680630
 H          2.55902086       -1.87016289        3.35521560
 H          1.24070355       -2.76252143        2.55066448
 H          2.85007494       -2.72251871        1.83015533
 H          3.47720832        0.08199169        2.32466572
 H          3.28092336        3.39591686        0.80278439
 H          3.45735216        2.72072536        2.43429367
 H          4.49166445        2.13864719        1.12921073
 H         -1.23239435        5.04172792       -1.65289601
 H         -1.41724435        3.82450954       -2.93058765
 H         -2.80097351        4.27373347       -1.90890560
 N         -1.59961372       -0.60098316       -0.74098096
 N         -3.21207722       -1.36881537       -1.89112906
 N         -2.11384456       -0.61397031       -1.90273939
 C         -2.34993833       -1.35515799        0.11531209
 C         -3.42376519       -1.87374554       -0.64522962
 C         -2.22784839       -1.64571777        1.47455960
 C         -4.39155859       -2.69577344       -0.07822280
 C         -3.19114258       -2.45792291        2.02379073
 C         -4.25010000       -2.97471243        1.26226236
 H         -1.40873141       -1.23730057        2.04509591
 H         -5.20750820       -3.09165869       -0.66205747
 H         -3.13899669       -2.71126824        3.07186660
 H         -4.97626388       -3.60980001        1.74718322
 H         -3.74698229       -1.50587918       -2.73377776
          57
  -94.7986541724000       2.205249855460078E-006 !mtd5
 RU         0.19716933        0.03800336        0.01180267
 O          2.50220111        1.78127490        1.55772833
 O          4.69224841        0.47777588        1.21962139
 O         -0.56287955       -0.36747896       -1.85499130
 O          0.20296931        2.04117712       -0.45893784
 O          2.03298655       -0.28615855       -0.85039727
 O          0.23814147       -1.94017024        0.56997035
 C          1.94438592        0.61475691        1.87847537
 C          4.09437711       -0.54768201        1.58790442
 C         -0.75131237       -1.54759510       -2.24294712
 C          1.15821287        2.57511671       -1.07761703
 C          2.66339336        0.61029784       -1.45263004
 C         -0.06872128       -2.85086853       -0.22100016
 C          0.54435514        0.60081204        2.13964938
 C          2.72840399       -0.54159573        1.99433849
 C          4.78908987       -1.88604701        1.59358804
 C         -1.30207837       -1.67958341       -3.65376759
 C         -0.54086944       -2.73265923       -1.54232652
 C          1.04168889        4.07105865       -1.30146870
 C          2.31026130        1.96335405       -1.58091265
 C          3.98542559        0.18895822       -2.05949947
 C          0.08360680       -4.26805920        0.30247756
 H          0.09705247        1.57886753        2.32160892
 H          0.17062620       -0.21535121        2.75241088
 H          3.46076693        1.58839123        1.33344934
 H          2.25052253       -1.46501919        2.27799966
 H          4.28330692       -2.55396726        0.89893842
 H          5.82778818       -1.76944670        1.29521989
 H          4.73816008       -2.32609170        2.58719236
 H         -0.61284378       -2.25902911       -4.26318150
 H         -2.26134645       -2.19134024       -3.63045774
 H         -1.42725922       -0.69167468       -4.09011470
 H         -0.76528290       -3.65093868       -2.06402924
 H          1.85942841        4.57427260       -0.79117707
 H          1.10397596        4.29697900       -2.36315213
 H          0.09689990        4.43715518       -0.90677899
 H          3.00722459        2.60025459       -2.10381524
 H          3.98936707       -0.88629573       -2.22116476
 H          4.17646287        0.71005663       -2.99245663
 H          4.77301392        0.43528985       -1.34755789
 H          0.77681696       -4.82370209       -0.32439305
 H          0.45657497       -4.24012014        1.32258219
 H         -0.88042411       -4.77013576        0.28304883
 N         -2.48066344       -0.76524616        0.86028505
 N         -2.40200728        1.30225786        0.25479288
 N         -1.72194239        0.18753672        0.52999458
 C         -3.76404311       -0.30649482        0.82167980
 C         -3.72589533        1.05422439        0.42106076
 C         -4.98056861       -0.93207489        1.09353058
 C         -4.88385232        1.81028654        0.28553495
 C         -6.11931741       -0.17365847        0.95544674
 C         -6.07219017        1.17063129        0.55930790
 H         -5.00928910       -1.96529001        1.39723898
 H         -4.84900074        2.84379164       -0.02053229
 H         -7.08202278       -0.61889332        1.15584478
 H         -6.99853502        1.71709928        0.46682218
 H         -1.89633010        2.12604544       -0.05790613
          57
  -94.7986541410000       2.205176582124802E-006 !mtd5
 RU         0.19698595        0.03852979        0.01078528
 O          2.49973723        1.77778881        1.56250313
 O          4.68912942        0.47289115        1.22525445
 O         -0.55941664       -0.36388262       -1.85815491
 O          0.20126622        2.04265121       -0.45591486
 O          2.03454791       -0.28155578       -0.84923639
 O          0.23863922       -1.94072049        0.56507145
 C          1.94061340        0.61130225        1.88114939
 C          4.09003296       -0.55250771        1.59172849
 C         -0.74469696       -1.54347901       -2.24940310
 C          1.15674807        2.57911727       -1.07210023
 C          2.66461864        0.61676670       -1.44902718
 C         -0.06590146       -2.85007557       -0.22830797
 C          0.54026068        0.59802305        2.14024993
 C          2.72369576       -0.54576399        1.99688083
 C          4.78347168       -1.89153840        1.59594151
 C         -1.28984707       -1.67307046       -3.66258169
 C         -0.53491999       -2.72968849       -1.55059562
 C          1.03866015        4.07543001       -1.29258233
 C          2.31003273        1.96968396       -1.57525416
 C          3.98806279        0.19819190       -2.05474993
 C          0.08619559       -4.26822023        0.29272962
 H          0.09313107        1.57610880        2.32247732
 H          0.16485345       -0.21877815        2.75110705
 H          3.45840449        1.58440436        1.33915934
 H          2.24478598       -1.46909613        2.27908897
 H          4.72648272       -2.33594591        2.58724794
 H          4.28086426       -2.55581922        0.89546132
 H          5.82387589       -1.77477153        1.30361269
 H         -2.24348952       -2.19539302       -3.64585896
 H         -1.42380863       -0.68400928       -4.09370648
 H         -0.59206984       -2.24132659       -4.27292098
 H         -0.75671664       -3.64722429       -2.07472390
 H          0.09159993        4.43890029       -0.90088835
 H          1.85331553        4.57850338       -0.77722160
 H          1.10525623        4.30450785       -2.35331449
 H          3.00694086        2.60838703       -2.09602954
 H          4.18144910        0.72363142       -2.98479617
 H          4.77389769        0.44106913       -1.33961133
 H          3.99239702       -0.87633456       -2.22136615
 H          0.45505041       -4.24200281        1.31437251
 H         -0.87701099       -4.77163462        0.26826743
 H          0.78275638       -4.82146201       -0.33256032
 N         -2.47984673       -0.76633222        0.86333909
 N         -2.40385115        1.29830838        0.24777884
 N         -1.72247482        0.18546319        0.52737653
 C         -3.76370218       -0.30879955        0.82453715
 C         -3.72723930        1.05003295        0.41739839
 C         -4.97924691       -0.93398944        1.10150879
 C         -4.88601523        1.80455033        0.28024241
 C         -6.11880950       -0.17707742        0.96184317
 C         -6.07337619        1.16532756        0.55916961
 H         -5.00662034       -1.96575804        1.41022160
 H         -4.85245832        2.83660729       -0.03084548
 H         -7.08082278       -0.62204312        1.16609598
 H         -7.00028402        1.71067748        0.46573716
 H         -1.89912979        2.12141042       -0.06834166
          57
  -94.7986540879000       2.205052676422159E-006 !mtd5
 RU         0.19820951        0.04002824        0.01647986
 O          2.50984242        1.76802141        1.56870019
 O          4.69473079        0.46121179        1.21016391
 O         -0.56879715       -0.35050939       -1.85067169
 O          0.20658779        2.04648710       -0.44003994
 O          2.03025607       -0.28182029       -0.85458885
 O          0.23749843       -1.94215643        0.56031029
 C          1.94998292        0.60040577        1.88180174
 C          4.09539571       -0.56570626        1.57198308
 C         -0.76013954       -1.52766866       -2.24665436
 C          1.16194505        2.58329802       -1.05613535
 C          2.66025237        0.61760055       -1.45289239
 C         -0.07212898       -2.84659111       -0.23665637
 C          0.55097182        0.58771202        2.14759300
 C          2.73146737       -0.55904856        1.98529475
 C          4.78556873       -1.90639157        1.56087876
 C         -1.31673002       -1.64822378       -3.65615776
 C         -0.54870001       -2.71801017       -1.55554695
 C          1.04925965        4.08159382       -1.26577902
 C          2.31056565        1.97264963       -1.56846015
 C          3.97786945        0.19696098       -2.06982340
 C          0.08284330       -4.26788191        0.27484093
 H          0.10583580        1.56525406        2.33722489
 H          0.17675475       -0.23239453        2.75469653
 H          3.46695499        1.57440892        1.33889117
 H          2.25220787       -1.48343729        2.26350524
 H          4.73647871       -2.35724361        2.54975207
 H          4.27506092       -2.56481412        0.86054049
 H          5.82363650       -1.79003046        1.26007207
 H         -2.27814548       -2.15597677       -3.63239064
 H         -1.43942544       -0.65697609       -4.08560177
 H         -0.63243196       -2.22667793       -4.27201445
 H         -0.77545522       -3.63222223       -2.08334731
 H          0.10617946        4.44653622       -0.86596262
 H          1.86916956        4.57750420       -0.75183600
 H          1.11068926        4.31758607       -2.32531730
 H          3.00747694        2.61199915       -2.08843287
 H          4.76904890        0.42950264       -1.35711202
 H          3.97527501       -0.87613952       -2.24562799
 H          4.16882803        0.72929353       -2.99647058
 H          0.78419933       -4.81361181       -0.35188282
 H          0.44811597       -4.24758816        1.29790058
 H         -0.87808368       -4.77518778        0.24301641
 N         -2.47646473       -0.76176843        0.88083031
 N         -2.40281592        1.29745796        0.24714382
 N         -1.71989617        0.18878285        0.53946514
 C         -3.76121527       -0.30770056        0.83260891
 C         -3.72628422        1.04756613        0.41357627
 C         -4.97644836       -0.93353898        1.10953520
 C         -4.88636536        1.79774721        0.26409836
 C         -6.11728183       -0.18091296        0.95764932
 C         -6.07338820        1.15791695        0.54306809
 H         -5.00260213       -1.96259888        1.42726529
 H         -4.85404671        2.82699709       -0.05627773
 H         -7.07911426       -0.62656518        1.16126466
 H         -7.00126247        1.69991953        0.44017536
 H         -1.89866192        2.11956947       -0.07241523
          57
  -94.7986538879000       2.204586050723060E-006 !mtd10
 RU         0.19862386        0.03999832        0.01326853
 O          2.50972945        1.75824270        1.57688082
 O          4.69452832        0.45059628        1.22015100
 O         -0.56604991       -0.34143452       -1.85676613
 O          0.20757848        2.04851899       -0.43406531
 O          2.03215512       -0.27734976       -0.85632801
 O          0.23496017       -1.94476917        0.54789186
 C          1.94790670        0.59002276        1.88425959
 C          4.09333670       -0.57693320        1.57697370
 C         -0.75913767       -1.51656432       -2.25817441
 C          1.16484770        2.58901876       -1.04402646
 C          2.66423755        0.62550900       -1.44712850
 C         -0.07813342       -2.84517957       -0.25225942
 C          0.54831740        0.57813448        2.14702886
 C          2.72787378       -0.57059536        1.98538561
 C          4.78285242       -1.91791838        1.56521087
 C         -1.31170959       -1.63002262       -3.66986869
 C         -0.55296401       -2.71012555       -1.57116406
 C          1.05120442        4.08807596       -1.24749765
 C          2.31510343        1.98133333       -1.55596521
 C          3.98416576        0.20890535       -2.06182410
 C          0.06896719       -4.26884989        0.25491400
 H          0.10395330        1.55554659        2.33918912
 H          0.17139615       -0.24394097        2.74974519
 H          3.46725151        1.56463538        1.34905468
 H          2.24690315       -1.49554853        2.25867627
 H          4.72771581       -2.37224529        2.55211711
 H          4.27612002       -2.57359053        0.85961860
 H          5.82267588       -1.80114424        1.27082131
 H         -0.62747391       -2.20855671       -4.28570480
 H         -2.27490976       -2.13459882       -3.65104347
 H         -1.42967940       -0.63680241       -4.09606269
 H         -0.78208917       -3.62162165       -2.10262455
 H          1.09493550        4.32616273       -2.30756442
 H          0.11509197        4.45294674       -0.83154906
 H          1.88008475        4.58215739       -0.74659285
 H          3.01376081        2.62355487       -2.07004287
 H          3.98576695       -0.86442900       -2.23597594
 H          4.17379885        0.74043638       -2.98920172
 H          4.77392815        0.44564583       -1.34899525
 H         -0.89682435       -4.76726065        0.22982857
 H          0.76015280       -4.81963931       -0.37845687
 H          0.44221199       -4.25394744        1.27518171
 N         -2.47428240       -0.76024489        0.89061915
 N         -2.40427852        1.29155813        0.23304402
 N         -1.71956838        0.18671165        0.53543638
 C         -3.75939939       -0.30730850        0.84250004
 C         -3.72686128        1.04309217        0.40793910
 C         -4.97319160       -0.93027286        1.13193897
 C         -4.88786326        1.79110425        0.25474307
 C         -6.11494352       -0.17981823        0.97637853
 C         -6.07340679        1.15413806        0.54617053
 H         -4.99757247       -1.95561005        1.46154571
 H         -4.85722357        2.81658070       -0.07759476
 H         -7.07571187       -0.62341268        1.18925845
 H         -7.00195634        1.69451929        0.44093030
 H         -1.90157946        2.11134083       -0.09476227
          57
  -94.7986536101000       2.203938071469501E-006 !mtd5
 RU         0.19888612        0.03684182        0.01284187
 O          2.50354949        1.78046934        1.55669663
 O          4.69384386        0.47803500        1.21499780
 O         -0.56677773       -0.36408105       -1.85263023
 O          0.20643113        2.04032665       -0.45654362
 O          2.03255655       -0.28947541       -0.85305867
 O          0.23938867       -1.94244562        0.56717498
 C          1.94672922        0.61351211        1.87767448
 C          4.09706350       -0.54775263        1.58417296
 C         -0.76518620       -1.54293408       -2.23967115
 C          1.16118397        2.57314886       -1.07700069
 C          2.66265421        0.60638907       -1.45652589
 C         -0.07286980       -2.85105037       -0.22403669
 C          0.54722661        0.59864019        2.14095608
 C          2.73149590       -0.54255752        1.99198208
 C          4.79251848       -1.88573128        1.58935928
 C         -1.32906452       -1.67070153       -3.64566145
 C         -0.55435158       -2.72949885       -1.54180675
 C          1.04662441        4.06951239       -1.29896559
 C          2.31113908        1.95998040       -1.58325613
 C          3.98260006        0.18346239       -2.06689578
 C          0.08285596       -4.26976063        0.29438090
 H          0.09939193        1.57626555        2.32382193
 H          0.17448971       -0.21828330        2.75328778
 H          3.46157870        1.58807628        1.33001211
 H          2.25439712       -1.46627414        2.27606528
 H          5.83157493       -1.76809533        1.29267773
 H          4.74024264       -2.32714431        2.58228720
 H          4.28823447       -2.55301855        0.89295896
 H         -0.64820748       -2.25265328       -4.26207231
 H         -2.29055205       -2.17788215       -3.61427913
 H         -1.45350362       -0.68165717       -4.07968383
 H         -0.78581808       -3.64640124       -2.06285981
 H          1.86147225        4.57107047       -0.78236982
 H          1.11569070        4.29771803       -2.35969527
 H          0.09973886        4.43537405       -0.90910060
 H          3.00781892        2.59615837       -2.10741652
 H          4.77203699        0.42568206       -1.35550693
 H          3.98342029       -0.89135202       -2.23175100
 H          4.17334714        0.70683409       -2.99867715
 H         -0.87945656       -4.77496013        0.27261597
 H          0.77817022       -4.82068037       -0.33441596
 H          0.45575796       -4.24454797        1.31456780
 N         -2.47841177       -0.76298576        0.86712474
 N         -2.39883069        1.30209347        0.25340461
 N         -1.71931997        0.18815777        0.53314719
 C         -3.76162274       -0.30377703        0.82669199
 C         -3.72279431        1.05529260        0.42058055
 C         -4.97840456       -0.92767967        1.10110819
 C         -4.88039342        1.81132093        0.28188310
 C         -6.11679138       -0.16929956        0.95987229
 C         -6.06901686        1.17332270        0.55818590
 H         -5.00755637       -1.95968441        1.40887973
 H         -4.84499349        2.84357969       -0.02832626
 H         -7.07967978       -0.61314557        1.16241497
 H         -6.99505832        1.71999669        0.46393771
 H         -1.89251085        2.12462003       -0.06168771
          57
  -94.7986533552000       2.203343674899486E-006 !mtd4
 RU         0.20041389        0.04189584        0.01697621
 O          2.51775929        1.74547411        1.58350086
 O          4.69747856        0.43287627        1.21244576
 O         -0.56966565       -0.32505716       -1.85372645
 O          0.20977536        2.05313392       -0.41802408
 O          2.03116325       -0.27199512       -0.85969315
 O          0.23613454       -1.94661491        0.53755929
 C          1.95332087        0.57729977        1.88626652
 C          4.09431101       -0.59462065        1.56594026
 C         -0.76788593       -1.49704908       -2.26188603
 C          1.16538411        2.59604925       -1.02837401
 C          2.66170069        0.63369104       -1.44789058
 C         -0.08142581       -2.84079244       -0.26780113
 C          0.55466524        0.56785606        2.15329691
 C          2.73026550       -0.58620994        1.97905694
 C          4.77934057       -1.93778849        1.54448514
 C         -1.32747560       -1.59948483       -3.67163872
 C         -0.56169832       -2.69560883       -1.58370360
 C          1.05273336        4.09645343       -1.22245513
 C          2.31335532        1.99032282       -1.54777620
 C          3.97869899        0.21902749       -2.07016562
 C          0.06621065       -4.26832015        0.22825155
 H          0.11295139        1.54531702        2.35110931
 H          0.17693524       -0.25656661        2.75224873
 H          3.47387947        1.55023473        1.35141350
 H          2.24741285       -1.51104946        2.24943132
 H          4.26838440       -2.58759685        0.83650618
 H          5.81869935       -1.82280547        1.24778075
 H          4.72543057       -2.39767957        2.52887709
 H         -0.64851940       -2.17673892       -4.29444316
 H         -2.29257221       -2.10037455       -3.65134096
 H         -1.44363505       -0.60311399       -4.09094004
 H         -0.79508051       -3.60295650       -2.12038614
 H          1.10561683        4.34243775       -2.28022968
 H          0.11319614        4.45820577       -0.81152704
 H          1.87724545        4.58680757       -0.71065272
 H          3.01064077        2.63488841       -2.06076131
 H          4.16782979        0.75918649       -2.99264296
 H          4.77093448        0.44592664       -1.35686572
 H          3.97638475       -0.85253150       -2.25498684
 H          0.44445595       -4.26139112        1.24675501
 H         -0.90038901       -4.76520614        0.20427791
 H          0.75348936       -4.81543810       -0.41250010
 N         -2.47135621       -0.76241314        0.89706816
 N         -2.40352966        1.28928099        0.23895223
 N         -1.71752885        0.18582782        0.54339789
 C         -3.75721064       -0.31183986        0.84572429
 C         -3.72608621        1.03850693        0.41083324
 C         -4.97056114       -0.93704578        1.13210912
 C         -4.88808946        1.78425954        0.25427967
 C         -6.11332498       -0.18882791        0.97319502
 C         -6.07317924        1.14509971        0.54270944
 H         -4.99391199       -1.96236872        1.46189715
 H         -4.85855839        2.80967245       -0.07840889
 H         -7.07380748       -0.63419981        1.18365050
 H         -7.00246247        1.68369078        0.43479093
 H         -1.90190853        2.11046721       -0.08696960
          57
  -94.7986533496000       2.203330618162391E-006 !mtd9
 RU         0.19738140        0.03565775        0.01136188
 O          2.49524352        1.78725314        1.55657191
 O          4.68909401        0.49023946        1.21896046
 O         -0.56145506       -0.37375562       -1.85507320
 O          0.20689349        2.03779729       -0.46374890
 O          2.03283810       -0.29369913       -0.84974633
 O          0.23466559       -1.94096594        0.57516674
 C          1.94100300        0.61921805        1.87818364
 C          4.09508901       -0.53640099        1.59005181
 C         -0.75160417       -1.55477304       -2.23980053
 C          1.16475427        2.56943933       -1.08046355
 C          2.66427430        0.60018414       -1.45468454
 C         -0.07370136       -2.85336648       -0.21325891
 C          0.54106896        0.60122349        2.13916481
 C          2.72885041       -0.53442513        1.99583906
 C          4.79513423       -1.87199439        1.59941815
 C         -1.30069374       -1.68961035       -3.65096810
 C         -0.54433150       -2.73807774       -1.53542558
 C          1.05280917        4.06576337       -1.30400195
 C          2.31530240        1.95433646       -1.58297379
 C          3.98314212        0.17436768       -2.06559809
 C          0.07423587       -4.26930312        0.31487786
 H          0.09043842        1.57788363        2.32023865
 H          0.16915244       -0.21605707        2.75149701
 H          3.45423833        1.59717213        1.33179971
 H          2.25404468       -1.45902487        2.28093428
 H          4.30139109       -2.53826332        0.89447455
 H          5.83710358       -1.74986385        1.31490805
 H          4.73262546       -2.31750645        2.58986229
 H         -1.42357951       -0.70261904       -4.09004697
 H         -0.61170825       -2.27185127       -4.25801798
 H         -2.26086070       -2.19965061       -3.62757019
 H         -0.77012293       -3.65749225       -2.05453484
 H          0.10818271        4.43432552       -0.91121965
 H          1.87076594        4.56632552       -0.79145517
 H          1.11827653        4.29212338       -2.36541025
 H          3.01418403        2.58898612       -2.10606346
 H          4.16939522        0.68996901       -3.00268197
 H          4.77480707        0.42426912       -1.35938684
 H          3.98501698       -0.90182102       -2.22140074
 H         -0.89102539       -4.76903720        0.29534935
 H          0.76714084       -4.82851726       -0.30912672
 H          0.44557873       -4.23911594        1.33550739
 N         -2.48110157       -0.75775569        0.87140196
 N         -2.40140412        1.30114913        0.23736857
 N         -1.72198266        0.18971390        0.52719365
 C         -3.76415469       -0.29832882        0.82831117
 C         -3.72521477        1.05678644        0.40921664
 C         -4.98092874       -0.91885385        1.11041038
 C         -4.88261782        1.81202162        0.26460385
 C         -6.11909957       -0.16119883        0.96358460
 C         -6.07121350        1.17744443        0.54882212
 H         -5.01032833       -1.94780147        1.42819899
 H         -4.84703784        2.84113745       -0.05586898
 H         -7.08193274       -0.60268090        1.17149537
 H         -6.99713911        1.72352151        0.45002780
 H         -1.89518044        2.12128668       -0.08400040
          57
  -94.7986530172000       2.202555746185709E-006 !mtd7
 RU         0.19824442        0.03936331        0.00993972
 O          2.50064787        1.76109783        1.57975606
 O          4.68778698        0.45414049        1.23398161
 O         -0.55772722       -0.34318782       -1.86336542
 O          0.20540234        2.04744856       -0.43941078
 O          2.03594060       -0.27547813       -0.85173956
 O          0.23517508       -1.94521479        0.54521342
 C          1.93845401        0.59303168        1.88717784
 C          4.08593153       -0.57309795        1.59053344
 C         -0.74592074       -1.51871543       -2.26593665
 C          1.16335332        2.58863902       -1.04767678
 C          2.66847363        0.62769844       -1.44159543
 C         -0.07301863       -2.84607407       -0.25635337
 C          0.53806896        0.58042109        2.14495053
 C          2.71889649       -0.56688378        1.99355291
 C          4.77644606       -1.91360097        1.58470433
 C         -1.28964220       -1.63321512       -3.68097341
 C         -0.54127247       -2.71182022       -1.57770689
 C          1.04768600        4.08721943       -1.25358193
 C          2.31671102        1.98249252       -1.55446529
 C          3.99183384        0.21265440       -2.04997337
 C          0.07183433       -4.26951615        0.25213503
 H          0.09189412        1.55764033        2.33383846
 H          0.15946142       -0.24132413        2.74702469
 H          3.45905751        1.56764980        1.35568169
 H          2.23750802       -1.49155374        2.26706477
 H          4.26936922       -2.57363393        0.88347324
 H          5.81587218       -1.79755621        1.28863024
 H          4.72298754       -2.36242920        2.57426430
 H         -1.41079493       -0.64004669       -4.10638887
 H         -0.59820474       -2.20664604       -4.29357054
 H         -2.24986379       -2.14357958       -3.66879482
 H         -0.76603819       -3.62375418       -2.11027494
 H          1.86267430        4.58393328       -0.73264208
 H          1.11546138        4.32671543       -2.31195105
 H          0.10089936        4.44810166       -0.85883813
 H          3.01578105        2.62527970       -2.06724506
 H          4.18785811        0.74788071       -2.97385652
 H          4.77716197        0.44572492       -1.33103536
 H          3.99384867       -0.85997439       -2.22842879
 H          0.75219311       -4.82649777       -0.38742627
 H          0.45569178       -4.25470569        1.26847778
 H         -0.89766126       -4.76139889        0.23898626
 N         -2.47504426       -0.76110019        0.89061802
 N         -2.40713364        1.28688422        0.22088664
 N         -1.72155541        0.18374668        0.52739400
 C         -3.76027315       -0.30817775        0.84466366
 C         -3.72908019        1.03981974        0.40248215
 C         -4.97307669       -0.92902668        1.14268750
 C         -4.89042812        1.78745033        0.25008019
 C         -6.11516815       -0.17888129        0.98810194
 C         -6.07494786        1.15267494        0.55033439
 H         -4.99649537       -1.95250743        1.47815300
 H         -4.86080489        2.81111706       -0.08795603
 H         -7.07515725       -0.62081849        1.20786477
 H         -7.00367816        1.69301049        0.44647397
 H         -1.90503172        2.10532788       -0.11124097
          57
  -94.7986529113000       2.202308935377076E-006 !mtd2
 RU         0.19720919        0.04178279        0.01349913
 O          2.50304064        1.75328424        1.58620557
 O          4.68834856        0.44670812        1.22964644
 O         -0.56094912       -0.33254186       -1.86058502
 O          0.20234564        2.05176627       -0.42722969
 O          2.03338342       -0.26848622       -0.85295257
 O          0.23840123       -1.94545769        0.53851483
 C          1.94069891        0.58432790        1.88986285
 C          4.08686613       -0.58170026        1.58350161
 C         -0.74379795       -1.50649052       -2.27028725
 C          1.15824374        2.59571321       -1.03623424
 C          2.66400220        0.63737191       -1.44075887
 C         -0.06330008       -2.84293251       -0.26929099
 C          0.54088148        0.57148793        2.15050441
 C          2.72079594       -0.57651504        1.98972003
 C          4.77695995       -1.92241112        1.57047301
 C         -1.28824540       -1.61478491       -3.68552086
 C         -0.53239508       -2.70283483       -1.58976906
 C          1.03993103        4.09458371       -1.23873117
 C          2.31092552        1.99227701       -1.54782395
 C          3.98617826        0.22552354       -2.05382501
 C          0.09296192       -4.26875643        0.22905238
 H          0.09545463        1.54803915        2.34449283
 H          0.16269584       -0.25300937        2.74904476
 H          3.46099371        1.56012834        1.35971658
 H          2.23958588       -1.50205292        2.26057255
 H          5.81672227       -1.80484409        1.27618134
 H          4.72217551       -2.37748283        2.55707046
 H          4.27055197       -2.57784698        0.86444203
 H         -2.24392762       -2.13364199       -3.67651289
 H         -1.41835782       -0.61943784       -4.10315383
 H         -0.59234834       -2.17731037       -4.30318637
 H         -0.75172254       -3.61256499       -2.12835009
 H          1.08911277        4.33414511       -2.29820750
 H          0.10004593        4.45540476       -0.82778762
 H          1.86394536        4.59118651       -0.73226433
 H          3.00806839        2.63741220       -2.06029351
 H          4.17831007        0.76242409       -2.97757731
 H          4.77342618        0.45882586       -1.33706766
 H          3.98941401       -0.84683531       -2.23389328
 H          0.79420134       -4.80835801       -0.40293280
 H          0.45848958       -4.25757165        1.25216077
 H         -0.86772445       -4.77625497        0.19307138
 N         -2.47354086       -0.76386526        0.89807338
 N         -2.41062577        1.28250637        0.22291214
 N         -1.72223644        0.18224151        0.53368013
 C         -3.76007284       -0.31502357        0.84840063
 C         -3.73216680        1.03183437        0.40250858
 C         -4.97155512       -0.93895309        1.14545447
 C         -4.89557533        1.77530297        0.24535640
 C         -6.11570999       -0.19295996        0.98598392
 C         -6.07874523        1.13748745        0.54455452
 H         -4.99239517       -1.96155966        1.48375236
 H         -4.86852194        2.79810767       -0.09553265
 H         -7.07479954       -0.63741316        1.20463032
 H         -7.00898455        1.67448431        0.43682644
 H         -1.91060415        2.10171563       -0.11047877
          57
  -94.7986528096000       2.202071939141452E-006 !mtd9
 RU         0.19824615        0.03548240        0.01514753
 O          2.50462608        1.79261239        1.54671124
 O          4.69626958        0.49342179        1.20328188
 O         -0.56831991       -0.38052443       -1.84666456
 O          0.20673164        2.03592979       -0.46711298
 O          2.03048093       -0.29761731       -0.85128370
 O          0.23720181       -1.93909954        0.58594069
 C          1.95099910        0.62572815        1.87320519
 C          4.10240048       -0.53238040        1.57704692
 C         -0.76500430       -1.56248395       -2.22468223
 C          1.16107287        2.56431640       -1.09192233
 C          2.65998142        0.59374695       -1.46195989
 C         -0.07690871       -2.85411501       -0.19712612
 C          0.55175990        0.60903959        2.13900126
 C          2.73834191       -0.52819299        1.98997544
 C          4.79990309       -1.86926766        1.58213380
 C         -1.32572907       -1.70206128       -3.63079989
 C         -0.55579855       -2.74339182       -1.51666279
 C          1.04792758        4.05952477       -1.32227020
 C          2.30967397        1.94696265       -1.59623937
 C          3.97773746        0.16570166       -2.07348672
 C          0.07352351       -4.26821248        0.33523875
 H          0.10289780        1.58669663        2.31927884
 H          0.18247386       -0.20548959        2.75667049
 H          3.46274170        1.60143698        1.31903073
 H          2.26391787       -1.45193296        2.27846410
 H          4.29356687       -2.53857606        0.88917180
 H          5.83753107       -1.75077873        1.28075228
 H          4.75248890       -2.30887128        2.57609136
 H         -2.29012673       -2.20353701       -3.59644507
 H         -1.44378087       -0.71701051       -4.07552978
 H         -0.64657268       -2.29436189       -4.23912272
 H         -0.78738815       -3.66446048       -2.03024030
 H          1.86356943        4.56317038       -0.80894676
 H          1.11667734        4.28165832       -2.38431289
 H          0.10159842        4.42861353       -0.93408541
 H          3.00609808        2.57917287       -2.12551342
 H          4.16407870        0.67993204       -3.01120943
 H          4.76997441        0.41580318       -1.36804075
 H          3.97877598       -0.91066430       -2.22774535
 H          0.45294089       -4.23462346        1.35279542
 H         -0.89250953       -4.76669302        0.32529775
 H          0.76073358       -4.83080316       -0.29202982
 N         -2.48229978       -0.76155374        0.85273621
 N         -2.39514526        1.31164882        0.26821071
 N         -1.71945651        0.19227689        0.53517852
 C         -3.76424373       -0.29880129        0.81302766
 C         -3.72048986        1.06559558        0.42579532
 C         -4.98372098       -0.92372213        1.07284570
 C         -4.87573571        1.82611316        0.29207016
 C         -6.11974650       -0.16090992        0.93661790
 C         -6.06708241        1.18705268        0.55383268
 H         -5.01658044       -1.95979613        1.36626165
 H         -4.83654436        2.86245418       -0.00374066
 H         -7.08463079       -0.60545734        1.12783239
 H         -6.99152754        1.73685658        0.46211320
 H         -1.88629315        2.13603122       -0.03765719
          57
  -94.7986525070000       2.201366927097946E-006 !mtd11
 RU         0.19833952        0.04269061        0.01337494
 O          2.50925511        1.74391525        1.59169717
 O          4.69143611        0.43293371        1.22941734
 O         -0.56304206       -0.32251529       -1.86123340
 O          0.20691033        2.05434837       -0.41960228
 O          2.03319052       -0.26776222       -0.85592298
 O          0.23419163       -1.94656712        0.53107291
 C          1.94406506        0.57511796        1.89075623
 C          4.08710296       -0.59535104        1.57868707
 C         -0.75105334       -1.49443208       -2.27458931
 C          1.16434572        2.59919386       -1.02536223
 C          2.66594002        0.63959157       -1.43914481
 C         -0.07424018       -2.84011237       -0.27854792
 C          0.54436761        0.56483257        2.15194469
 C          2.72115018       -0.58817447        1.98538315
 C          4.77322966       -1.93800772        1.55926996
 C         -1.29721365       -1.59581732       -3.68966993
 C         -0.54442471       -2.69377227       -1.59798171
 C          1.05003145        4.09948962       -1.21929124
 C          2.31589524        1.99576662       -1.53956056
 C          3.98738288        0.22773768       -2.05376894
 C          0.07446708       -4.26814285        0.21573464
 H          0.10139240        1.54182474        2.34925379
 H          0.16421241       -0.26080009        2.74764275
 H          3.46654970        1.54946210        1.36392288
 H          2.23750658       -1.51360841        2.25224680
 H          5.81341368       -1.82214545        1.26579285
 H          4.71677864       -2.39782329        2.54356912
 H          4.26499486       -2.58835581        0.84985391
 H         -2.25565305       -2.10960507       -3.68120022
 H         -1.42245538       -0.59859427       -4.10432843
 H         -0.60490232       -2.16029440       -4.30958903
 H         -0.76869434       -3.60082360       -2.13904899
 H          1.11110043        4.34652155       -2.27636825
 H          0.10648615        4.45895735       -0.81560933
 H          1.86932977        4.59109902       -0.70033039
 H          3.01476277        2.64195224       -2.04833860
 H          3.98738718       -0.84336005       -2.24123043
 H          4.18225819        0.77039333       -2.97355529
 H          4.77458768        0.45352063       -1.33454322
 H          0.77649197       -4.80815207       -0.41507705
 H          0.43584875       -4.26167974        1.24035240
 H         -0.88785627       -4.77203072        0.17392460
 N         -2.47086811       -0.76071547        0.90577640
 N         -2.40997173        1.28185412        0.21914306
 N         -1.72047874        0.18401166        0.53589315
 C         -3.75778909       -0.31333337        0.85393400
 C         -3.73122231        1.03112155        0.40081545
 C         -4.96858379       -0.93685444        1.15456845
 C         -4.89542396        1.77248599        0.23975146
 C         -6.11350702       -0.19289399        0.99132291
 C         -6.07791053        1.13514849        0.54263476
 H         -4.98829889       -1.95759552        1.49846018
 H         -4.86948583        2.79339968       -0.10678693
 H         -7.07211463       -0.63706710        1.21260293
 H         -7.00870325        1.67059816        0.43211959
 H         -1.91056797        2.10043228       -0.11659540
          57
  -94.7986523736000       2.201056197064079E-006 !mtd2
 RU         0.19800694        0.04200814        0.01107098
 O          2.50547340        1.74981008        1.58990194
 O          4.68846150        0.43818098        1.23315333
 O         -0.56051650       -0.33006637       -1.86333332
 O          0.20744838        2.05250266       -0.42729222
 O          2.03416959       -0.27054970       -0.85471483
 O          0.23359026       -1.94545276        0.53567695
 C          1.94008827        0.58147318        1.89041748
 C          4.08363959       -0.58944290        1.58350435
 C         -0.74776924       -1.50346402       -2.27279072
 C          1.16726363        2.59641005       -1.03018056
 C          2.66875310        0.63554577       -1.43791419
 C         -0.07355089       -2.84199822       -0.27113844
 C          0.53993192        0.57116358        2.14888278
 C          2.71724122       -0.58147445        1.98866056
 C          4.76931361       -1.93235196        1.56647560
 C         -1.29234047       -1.61001594       -3.68812993
 C         -0.54195596       -2.70043537       -1.59169343
 C          1.05461453        4.09667778       -1.22530586
 C          2.31989426        1.99185833       -1.54063113
 C          3.99117424        0.22204497       -2.04931391
 C          0.07457718       -4.26818085        0.22860195
 H          0.09602248        1.54845137        2.34257513
 H          0.15900849       -0.25302550        2.74609503
 H          3.46301259        1.55521904        1.36365391
 H          2.23323284       -1.50643660        2.25655271
 H          5.81022186       -1.81713862        1.27534252
 H          4.71025481       -2.39168113        2.55083183
 H          4.26243582       -2.58277026        0.85612337
 H         -2.25247953       -2.12063001       -3.67827169
 H         -1.41397999       -0.61446692       -4.10783343
 H         -0.60119150       -2.17983502       -4.30440600
 H         -0.76538223       -3.60940638       -2.12987761
 H          0.11321898        4.45801686       -0.81830104
 H          1.87682513        4.58779652       -0.71056114
 H          1.11154215        4.34213419       -2.28301647
 H          3.02061952        2.63714763       -2.04798417
 H          3.99107772       -0.84935528       -2.23502406
 H          4.18811753        0.76312996       -2.96959147
 H          4.77704939        0.44869889       -1.32890525
 H         -0.88851688       -4.77097100        0.19076236
 H          0.77462113       -4.81170823       -0.40135818
 H          0.43785068       -4.25800254        1.25252184
 N         -2.47169645       -0.75773551        0.90621361
 N         -2.41043510        1.28176502        0.21052454
 N         -1.72121957        0.18485005        0.53115734
 C         -3.75840787       -0.30972082        0.85427153
 C         -3.73157093        1.03276027        0.39536479
 C         -4.96914448       -0.93097618        1.15978264
 C         -4.89548173        1.77433540        0.23313525
 C         -6.11375166       -0.18671016        0.99563154
 C         -6.07791268        1.13929703        0.54101793
 H         -4.98908120       -1.95027724        1.50793965
 H         -4.86936060        2.79380252       -0.11763411
 H         -7.07231238       -0.62917560        1.22048097
 H         -7.00845010        1.67512127        0.43009102
 H         -1.91106056        2.09890140       -0.12869146
          57
  -94.7986523613000       2.201027548736083E-006 !mtd5
 RU         0.19607749        0.04023018        0.00902591
 O          2.49063770        1.76848282        1.57887698
 O          4.67983958        0.46225270        1.24251091
 O         -0.55118974       -0.35029678       -1.86614058
 O          0.19665091        2.04726444       -0.44503618
 O          2.03769207       -0.26919478       -0.84630676
 O          0.24126562       -1.94301835        0.54863232
 C          1.92904544        0.60100426        1.88968377
 C          4.07827367       -0.56408650        1.60212526
 C         -0.72497161       -1.52778377       -2.26924540
 C          1.15275569        2.59020584       -1.05459354
 C          2.66705723        0.63439453       -1.43898839
 C         -0.05188116       -2.84739821       -0.25466194
 C          0.52806765        0.58770475        2.14380389
 C          2.71056426       -0.55760577        2.00264771
 C          4.77000725       -1.90400890        1.60274205
 C         -1.25914139       -1.64833035       -3.68740325
 C         -0.51218177       -2.71853534       -1.57929810
 C          1.03092247        4.08751283       -1.26605760
 C          2.30923436        1.98710091       -1.55790952
 C          3.99307812        0.22253906       -2.04357833
 C          0.10554389       -4.26903182        0.25518912
 H          0.08022273        1.56504486        2.32808975
 H          0.14884173       -0.23238337        2.74774019
 H          3.44972968        1.57517785        1.35771909
 H          2.22961588       -1.48163336        2.27905431
 H          4.27014423       -2.56377922        0.89611093
 H          5.81199086       -1.78716067        1.31629912
 H          4.70735844       -2.35375451        2.59125334
 H         -1.38892845       -0.65660909       -4.11363831
 H         -0.55762825       -2.21389071       -4.29581980
 H         -2.21355540       -2.16951144       -3.68095400
 H         -0.72355772       -3.63293030       -2.11313276
 H          1.84275716        4.58968024       -0.74542516
 H          1.09965657        4.32342085       -2.32515332
 H          0.08182068        4.44576360       -0.87446184
 H          3.00583755        2.63101579       -2.07262362
 H          4.77506633        0.45277355       -1.32004462
 H          3.99653481       -0.84936124       -2.22638451
 H          4.19302227        0.76166004       -2.96431195
 H          0.46065914       -4.24925697        1.28182230
 H         -0.85237509       -4.78120241        0.21287299
 H          0.81563715       -4.80971540       -0.36589591
 N         -2.47748537       -0.76772574        0.88247112
 N         -2.41189405        1.28254755        0.21950177
 N         -1.72519279        0.17891054        0.52160818
 C         -3.76313419       -0.31564464        0.83933828
 C         -3.73343526        1.03384279        0.40162602
 C         -4.97513286       -0.93825931        1.13691026
 C         -4.89542099        1.78130514        0.25343158
 C         -6.11789435       -0.18826881        0.98650011
 C         -6.07911796        1.14479613        0.55322831
 H         -4.99745048       -1.96284880        1.46903074
 H         -4.86687706        2.80612517       -0.08118264
 H         -7.07729868       -0.63147171        1.20624577
 H         -7.00830290        1.68496590        0.45261088
 H         -1.91071280        2.10232129       -0.11080289
          57
  -94.7986521509000       2.200537557271551E-006 !mtd4
 RU         0.19831065        0.04300566        0.01346583
 O          2.50856987        1.74421633        1.59280247
 O          4.68945012        0.43134571        1.22916831
 O         -0.56196696       -0.32295803       -1.86142700
 O          0.20652581        2.05474845       -0.41908034
 O          2.03351983       -0.26665308       -0.85540575
 O          0.23462784       -1.94616372        0.53156309
 C          1.94246653        0.57580838        1.89162375
 C          4.08424577       -0.59653760        1.57812627
 C         -0.74819772       -1.49509978       -2.27503651
 C          1.16483819        2.60036383       -1.02277428
 C          2.66634101        0.64107754       -1.43801720
 C         -0.07217082       -2.84006528       -0.27829129
 C          0.54272370        0.56629811        2.15228332
 C          2.71869552       -0.58812640        1.98612302
 C          4.76865762       -1.94001951        1.55673169
 C         -1.29254330       -1.59705021       -3.69077694
 C         -0.54114416       -2.69422158       -1.59820220
 C          1.05097708        4.10097491       -1.21450732
 C          2.31657594        1.99741141       -1.53707145
 C          3.98765756        0.22938356       -2.05297705
 C          0.07741684       -4.26793946        0.21620570
 H          0.09993006        1.54354326        2.34868430
 H          0.16176268       -0.25895188        2.74796760
 H          3.46567689        1.54905595        1.36484218
 H          2.23434642       -1.51317127        2.25306265
 H          4.25853761       -2.58906301        0.84746800
 H          5.80857784       -1.82529022        1.26188128
 H          4.71297270       -2.40059454        2.54071897
 H         -1.42080985       -0.59991042       -4.10469410
 H         -0.59740463       -2.15838304       -4.31040017
 H         -2.24907350       -2.11436142       -3.68401951
 H         -0.76389105       -3.60150755       -2.13950445
 H          1.10488204        4.34864762       -2.27186412
 H          0.11052441        4.46101062       -0.80417457
 H          1.87434473        4.59142776       -0.70099947
 H          3.01582716        2.64414805       -2.04461071
 H          3.98565026       -0.84077630       -2.24573445
 H          4.18518969        0.77622020       -2.96969713
 H          4.77422163        0.44976451       -1.33135208
 H         -0.88522604       -4.77144049        0.17673732
 H          0.77778704       -4.80852697       -0.41591741
 H          0.44092011       -4.26121062        1.24007260
 N         -2.47090863       -0.76001423        0.90850710
 N         -2.41078636        1.28000015        0.21420038
 N         -1.72087880        0.18362188        0.53510282
 C         -3.75801140       -0.31328135        0.85500491
 C         -3.73193375        1.02947127        0.39680953
 C         -4.96860168       -0.93601209        1.15810495
 C         -4.89635465        1.76990907        0.23306645
 C         -6.11375934       -0.19300801        0.99211711
 C         -6.07862409        1.13335621        0.53842554
 H         -4.98803232       -1.95548453        1.50578821
 H         -4.87071620        2.78952878       -0.11731167
 H         -7.07221259       -0.63662043        1.21518613
 H         -7.00958240        1.66813323        0.42603116
 H         -1.91173362        2.09771469       -0.12418288
          57
  -94.7986515673000       2.199179007316769E-006 !mtd7
 RU         0.19438383        0.03675945        0.00809575
 O          2.48490460        1.80146309        1.54912840
 O          4.68061633        0.50161249        1.23348915
 O         -0.55183733       -0.38843048       -1.85985388
 O          0.19544146        2.03569227       -0.48029533
 O          2.03629117       -0.28816600       -0.84072883
 O          0.24146200       -1.93636712        0.58337978
 C          1.92936681        0.63626574        1.87883244
 C          4.08431867       -0.52196694        1.60950286
 C         -0.72556992       -1.57283250       -2.24125290
 C          1.15093207        2.56699461       -1.10088875
 C          2.66544930        0.60442275       -1.44988795
 C         -0.04877120       -2.85543530       -0.20419461
 C          0.52813820        0.62004928        2.13295478
 C          2.71672357       -0.51616033        2.01014482
 C          4.78293008       -1.85817872        1.63102586
 C         -1.26296047       -1.71973223       -3.65572604
 C         -0.50941329       -2.75101690       -1.53073808
 C          1.03001577        4.06033485       -1.33923100
 C          2.30718495        1.95464643       -1.59372520
 C          3.99174228        0.18224370       -2.04679515
 C          0.11271851       -4.26752466        0.33031491
 H          0.07674123        1.59826523        2.30370006
 H          0.15417340       -0.19149945        2.75169072
 H          3.44502519        1.60942206        1.33101928
 H          2.24051580       -1.43819045        2.30107903
 H          4.28434634       -2.53273868        0.93754579
 H          5.82349848       -1.74085378        1.33953845
 H          4.72555990       -2.29085424        2.62749749
 H         -1.39434596       -0.73600898       -4.09964572
 H         -0.56267901       -2.29611206       -4.25540086
 H         -2.21715963       -2.24104264       -3.63720967
 H         -0.71975715       -3.67510335       -2.04803506
 H          1.83650105        4.57175379       -0.81913948
 H          1.10899157        4.27839294       -2.40137816
 H          0.07700922        4.42465417       -0.96305301
 H          3.00359846        2.58893710       -2.12050828
 H          3.99925494       -0.89414215       -2.20091168
 H          4.18657252        0.69732153       -2.98231524
 H          4.77485351        0.43538196       -1.33223161
 H          0.47280924       -4.22904164        1.35469443
 H         -0.84515844       -4.78079800        0.30212533
 H          0.81998219       -4.81903065       -0.28443543
 N         -2.48507566       -0.76804036        0.84681637
 N         -2.40614228        1.30109047        0.24685828
 N         -1.72645942        0.18486051        0.51692403
 C         -3.76814839       -0.30779156        0.81358979
 C         -3.72975172        1.05397574        0.41666095
 C         -4.98439057       -0.93263411        1.08828409
 C         -4.88723821        1.81191934        0.28777441
 C         -6.12267312       -0.17227863        0.95695935
 C         -6.07531798        1.17306186        0.56451009
 H         -5.01327024       -1.96669667        1.38905818
 H         -4.85219901        2.84628238       -0.01537400
 H         -7.08514619       -0.61683038        1.15995677
 H         -7.00125970        1.72111452        0.47749945
 H         -1.90062952        2.12499182       -0.06578454
          57
  -94.7986515599000       2.199161786391382E-006 !mtd5
 RU         0.20183523        0.03776405        0.01824859
 O          2.52370479        1.76468217        1.56066798
 O          4.70610520        0.45672172        1.19138723
 O         -0.57961864       -0.34941872       -1.84362701
 O          0.21591022        2.04424684       -0.43806120
 O          2.02757796       -0.29183819       -0.86308908
 O          0.23441844       -1.94449392        0.56243523
 C          1.96434601        0.59710791        1.87480020
 C          4.10776357       -0.57007414        1.55510523
 C         -0.79398400       -1.52492564       -2.23261664
 C          1.17176256        2.57797344       -1.05612393
 C          2.65916182        0.60594346       -1.46213331
 C         -0.09665134       -2.84704108       -0.22797503
 C          0.56658860        0.58524714        2.14732552
 C          2.74535318       -0.56302077        1.97343728
 C          4.79735340       -1.91097690        1.54098584
 C         -1.37160157       -1.64198817       -3.63398692
 C         -0.59008776       -2.71593461       -1.54041292
 C          1.06594259        4.07745657       -1.26036757
 C          2.31566553        1.96293055       -1.57355640
 C          3.97218754        0.18077481       -2.08589189
 C          0.04761005       -4.26894708        0.28497346
 H          0.12323368        1.56302984        2.33985267
 H          0.19482800       -0.23481906        2.75605889
 H          3.47957596        1.57071537        1.32625238
 H          2.26650591       -1.48740996        2.25242305
 H          4.74752116       -2.36456843        2.52850237
 H          4.28685614       -2.56717531        0.83856551
 H          5.83554082       -1.79430427        1.24081290
 H         -2.33803849       -2.13916375       -3.59570596
 H         -1.48943996       -0.65032619       -4.06381062
 H         -0.70245780       -2.22902476       -4.25827653
 H         -0.83713507       -3.62851253       -2.06186642
 H          1.14566039        4.31952646       -2.31717215
 H          0.11768792        4.44304155       -0.87355424
 H          1.87865989        4.56786276       -0.72977291
 H          3.01409973        2.59985456       -2.09444784
 H          4.15527717        0.70578070       -3.01831070
 H          4.76911171        0.41945850       -1.38178898
 H          3.96846878       -0.89361946       -2.25333330
 H          0.72061993       -4.83031887       -0.35855758
 H          0.44115598       -4.25149005        1.29754623
 H         -0.92330631       -4.75797110        0.28233478
 N         -2.47469279       -0.75708511        0.88002928
 N         -2.39252523        1.30693769        0.26318443
 N         -1.71402030        0.19381518        0.54858160
 C         -3.75783184       -0.29863365        0.83119692
 C         -3.71732570        1.05974516        0.42287044
 C         -4.97595472       -0.92299715        1.09855740
 C         -4.87458946        1.81453057        0.27478624
 C         -6.11398102       -0.16591463        0.94785211
 C         -6.06456310        1.17599375        0.54392139
 H         -5.00639042       -1.95443644        1.40810327
 H         -4.83796618        2.84612688       -0.03748989
 H         -7.07789784       -0.61035170        1.14413115
 H         -6.99046578        1.72142405        0.44142626
 H         -1.88500079        2.12917202       -0.05071804
          57
  -94.7986515573000       2.199155735855699E-006 !mtd4
 RU         0.19537387        0.04140039        0.00996448
 O          2.49237100        1.76364456        1.58587309
 O          4.68008430        0.45669839        1.24307102
 O         -0.55279205       -0.34327777       -1.86606058
 O          0.20032529        2.04952118       -0.43916431
 O          2.03562460       -0.27037437       -0.84739577
 O          0.23683896       -1.94327473        0.54457833
 C          1.92961746        0.59546452        1.89184846
 C          4.07747579       -0.57067263        1.59795005
 C         -0.72482465       -1.51965943       -2.27350919
 C          1.15942155        2.59243917       -1.04405372
 C          2.66787873        0.63368354       -1.43623716
 C         -0.05506385       -2.84526953       -0.26182846
 C          0.52870530        0.58244572        2.14615475
 C          2.71003169       -0.56445943        1.99954010
 C          4.76736949       -1.91151257        1.59089446
 C         -1.25643377       -1.63588436       -3.69298821
 C         -0.51284563       -2.71244993       -1.58699020
 C          1.04237463        4.09101771       -1.24930134
 C          2.31461061        1.98808377       -1.54890377
 C          3.99233376        0.22023572       -2.04323772
 C          0.10085333       -4.26839645        0.24430729
 H          0.08135069        1.55948037        2.33313625
 H          0.14841599       -0.23953994        2.74677703
 H          3.45124971        1.57039635        1.36371838
 H          2.22816699       -1.48920043        2.27195974
 H          4.26530070       -2.56718652        0.88195764
 H          5.80903762       -1.79459672        1.30317315
 H          4.70583434       -2.36588159        2.57739560
 H         -2.21434791       -2.15076955       -3.68874884
 H         -1.37911772       -0.64303217       -4.11872006
 H         -0.55749353       -2.20570906       -4.30039130
 H         -0.72268292       -3.62526209       -2.12414808
 H          0.10111890        4.45273938       -0.84230870
 H          1.86472070        4.58804863       -0.74054336
 H          1.09553265        4.32898449       -2.30894123
 H          3.01384460        2.63212119       -2.05990021
 H          4.18873411        0.75579124       -2.96686478
 H          4.77664414        0.45400411       -1.32342031
 H          3.99570287       -0.85237245       -2.22186261
 H          0.80749896       -4.80959696       -0.38022810
 H          0.45913331       -4.25162864        1.26989967
 H         -0.85857041       -4.77799625        0.20408154
 N         -2.47539104       -0.76046911        0.90037990
 N         -2.41511343        1.27855040        0.20313554
 N         -1.72551462        0.18185731        0.52353108
 C         -3.76216818       -0.31237205        0.85018318
 C         -3.73598529        1.02976675        0.39018675
 C         -4.97248917       -0.93310684        1.15839588
 C         -4.89999672        1.77156241        0.22976352
 C         -6.11723980       -0.18871852        0.99581854
 C         -6.08198738        1.13704039        0.54038869
 H         -4.99202379       -1.95209667        1.50748734
 H         -4.87426728        2.79074862       -0.12186731
 H         -7.07544879       -0.63070514        1.22312426
 H         -7.01260769        1.67301705        0.43096092
 H         -1.91606838        2.09517486       -0.13789513
          57
  -94.7986510670000       2.198015037357457E-006 !mtd9
 RU         0.19777889        0.04199776        0.01231564
 O          2.50338077        1.74534769        1.59360238
 O          4.68774309        0.43723267        1.23491510
 O         -0.55965450       -0.32356273       -1.86381353
 O          0.20348570        2.05376934       -0.42012845
 O          2.03469510       -0.26469131       -0.85390485
 O          0.23622788       -1.94752054        0.52888764
 C          1.93936493        0.57593898        1.89244852
 C          4.08453599       -0.59166240        1.58442448
 C         -0.74264798       -1.49564405       -2.27903238
 C          1.16035160        2.60039741       -1.02518240
 C          2.66632920        0.64372113       -1.43677609
 C         -0.06716198       -2.84120989       -0.28248506
 C          0.53936509        0.56377746        2.15167841
 C          2.71797229       -0.58623073        1.98895397
 C          4.77300938       -1.93313742        1.56759542
 C         -1.28584401       -1.59717869       -3.69525447
 C         -0.53379437       -2.69502282       -1.60321981
 C          1.04254903        4.10024484       -1.22048899
 C          2.31354690        1.99912878       -1.53817552
 C          3.98946715        0.23401830       -2.04909783
 C          0.08367773       -4.26930259        0.21100675
 H          0.09460212        1.54013754        2.34810529
 H          0.15929927       -0.26246446        2.74656548
 H          3.46126818        1.55203715        1.36724413
 H          2.23529428       -1.51214045        2.25587583
 H          5.81313388       -1.81589712        1.27443936
 H          4.71698833       -2.39123015        2.55272583
 H          4.26628806       -2.58569262        0.85913785
 H         -1.40073996       -0.60037610       -4.11388703
 H         -0.59813490       -2.17108761       -4.31150395
 H         -2.24951603       -2.10122400       -3.68668520
 H         -0.75363287       -3.60223283       -2.14583851
 H          1.86613075        4.59412540       -0.71067021
 H          1.09291363        4.34506545       -2.27870384
 H          0.10232678        4.45916682       -0.80863718
 H          3.01138335        2.64667362       -2.04662071
 H          4.19216983        0.78686967       -2.96102979
 H          4.77314603        0.44787029       -1.32234480
 H          3.98658525       -0.83479117       -2.24922120
 H         -0.87836511       -4.77387884        0.17030940
 H          0.78518988       -4.80860804       -0.42093480
 H          0.44622451       -4.26296545        1.23520871
 N         -2.47132638       -0.76170180        0.90983721
 N         -2.41188299        1.27664663        0.21057227
 N         -1.72174040        0.18084407        0.53287902
 C         -3.75839031       -0.31466945        0.85766770
 C         -3.73273337        1.02702169        0.39631501
 C         -4.96866072       -0.93620932        1.16451695
 C         -4.89717238        1.76749583        0.23286279
 C         -6.11384151       -0.19315816        0.99886722
 C         -6.07910049        1.13210329        0.54191602
 H         -4.98781737       -1.95481499        1.51476132
 H         -4.87178053        2.78625802       -0.12003947
 H         -7.07203675       -0.63585361        1.22486579
 H         -7.01007005        1.66695449        0.42991680
 H         -1.91292016        2.09375179       -0.12955083
          57
  -94.7986510626000       2.198004803312999E-006 !mtd2
 RU         0.19819324        0.04417387        0.01010101
 O          2.51193317        1.73552626        1.59413984
 O          4.69157489        0.41935078        1.23610127
 O         -0.56311002       -0.31478793       -1.86575681
 O          0.20575685        2.05743473       -0.41547790
 O          2.03420447       -0.26149361       -0.85840786
 O          0.23564139       -1.94693868        0.52048661
 C          1.94304073        0.56795374        1.89089742
 C          4.08416855       -0.60753556        1.58427628
 C         -0.75174465       -1.48529086       -2.28288946
 C          1.16449000        2.60565186       -1.01611966
 C          2.66783359        0.64873799       -1.43617572
 C         -0.07222470       -2.83774113       -0.29234216
 C          0.54294645        0.56118488        2.15000582
 C          2.71686361       -0.59744639        1.98611805
 C          4.76799427       -1.95139348        1.56891646
 C         -1.30040779       -1.58184882       -3.69735591
 C         -0.54403402       -2.68693670       -1.61071785
 C          1.05046285        4.10697414       -1.20215309
 C          2.31739773        2.00522699       -1.53089379
 C          3.99054711        0.23997501       -2.05006361
 C          0.07842357       -4.26751211        0.19631379
 H          0.10228007        1.53911235        2.34799008
 H          0.15960134       -0.26431892        2.74382434
 H          3.46925314        1.53858702        1.36829477
 H          2.23025170       -1.52176705        2.25133023
 H          4.70256577       -2.41238209        2.55209330
 H          4.26440997       -2.59990108        0.85448248
 H          5.81071131       -1.83716745        1.28394830
 H         -2.26199853       -2.08976445       -3.68777418
 H         -1.42052449       -0.58346225       -4.11070764
 H         -0.61271078       -2.14993025       -4.31904433
 H         -0.76858016       -3.59216671       -2.15471060
 H          1.86958001        4.59572207       -0.68021872
 H          1.11206801        4.35958051       -2.25788792
 H          0.10675104        4.46437392       -0.79703582
 H          3.01712698        2.65427575       -2.03480689
 H          3.98889003       -0.82922361       -2.24808033
 H          4.19034493        0.79128012       -2.96361160
 H          4.77543962        0.45655866       -1.32546489
 H         -0.88592967       -4.76828728        0.16375627
 H          0.77174734       -4.80801333       -0.44354457
 H          0.45061121       -4.26486141        1.21706107
 N         -2.46853523       -0.76257020        0.90816930
 N         -2.41207027        1.27830680        0.21606792
 N         -1.72039319        0.18213355        0.53371330
 C         -3.75614155       -0.31679285        0.85899641
 C         -3.73250094        1.02654462        0.40239717
 C         -4.96529117       -0.94103168        1.16469139
 C         -4.89807069        1.76605402        0.24269489
 C         -6.11161210       -0.19891563        1.00270295
 C         -6.07892497        1.12801211        0.55050156
 H         -4.98276010       -1.96091341        1.51128198
 H         -4.87437293        2.78614339       -0.10645413
 H         -7.06902435       -0.64370870        1.22786558
 H         -7.01067172        1.66208493        0.44128704
 H         -1.91446324        2.09703315       -0.12194758
          57
  -94.7986510534000       2.197983404959292E-006 !mtd11
 RU         0.19736514        0.04381548        0.01141380
 O          2.50320916        1.74400700        1.59631726
 O          4.68464968        0.42963633        1.23957495
 O         -0.55679756       -0.32129134       -1.86613602
 O          0.20375758        2.05576612       -0.42019947
 O          2.03526344       -0.26267401       -0.85285598
 O          0.23618408       -1.94594118        0.52705987
 C          1.93581334        0.57602062        1.89441711
 C          4.07797889       -0.59759988        1.58779544
 C         -0.73728215       -1.49332357       -2.28262314
 C          1.16267826        2.60291121       -1.02153688
 C          2.66832139        0.64613094       -1.43354212
 C         -0.06392375       -2.83943886       -0.28572473
 C          0.53543077        0.56718632        2.15130824
 C          2.71127051       -0.58819507        1.99190839
 C          4.76170475       -1.94149172        1.56994671
 C         -1.27602814       -1.59458457       -3.70055295
 C         -0.52836219       -2.69290066       -1.60719557
 C          1.04657619        4.10329965       -1.21386677
 C          2.31664105        2.00193032       -1.53314999
 C          3.99212962        0.23668078       -2.04460225
 C          0.08908188       -4.26775046        0.20651807
 H          0.09224956        1.54466230        2.34572321
 H          0.15234279       -0.25778840        2.74598081
 H          3.46071110        1.54835306        1.37078597
 H          2.22573686       -1.51276119        2.25833741
 H          4.70066271       -2.40210697        2.55359068
 H          4.25474360       -2.59011764        0.85802065
 H          5.80315352       -1.82746181        1.28028509
 H         -0.57776919       -2.15424613       -4.31815930
 H         -2.23184212       -2.11328504       -3.69796147
 H         -1.40425850       -0.59718200       -4.11385171
 H         -0.74553429       -3.60002549       -2.15103484
 H          1.86827342        4.59530086       -0.69918686
 H          1.10175362        4.35075848       -2.27121697
 H          0.10482628        4.46180535       -0.80515697
 H          3.01608477        2.64992661       -2.03881956
 H          3.99211296       -0.83333835       -2.23816405
 H          4.19183975        0.78445678       -2.96028504
 H          4.77616228        0.45741017       -1.32032324
 H          0.79480593       -4.80394553       -0.42340499
 H          0.44767631       -4.26172447        1.23211414
 H         -0.87117718       -4.77530651        0.16129379
 N         -2.47059526       -0.76161852        0.90933145
 N         -2.41467595        1.27523592        0.20553403
 N         -1.72266271        0.18114459        0.52966373
 C         -3.75834595       -0.31658622        0.85736025
 C         -3.73503514        1.02414116        0.39311795
 C         -4.96734322       -0.93916911        1.16705933
 C         -4.90069270        1.76271480        0.22976277
 C         -6.11373892       -0.19798281        1.00150114
 C         -6.08134552        1.12639880        0.54182729
 H         -4.98463678       -1.95709082        1.51937810
 H         -4.87716727        2.78077972       -0.12527300
 H         -7.07104325       -0.64153291        1.22957355
 H         -7.01318566        1.65975320        0.42996476
 H         -1.91788479        2.09273951       -0.13658889
          57
  -94.7986510435000       2.197960378741118E-006 !mtd11
 RU         0.19661316        0.04063057        0.00990384
 O          2.49854924        1.75457115        1.58798300
 O          4.68701435        0.45044386        1.24023712
 O         -0.55946002       -0.33254860       -1.86527691
 O          0.20421918        2.05051143       -0.43129610
 O          2.03460603       -0.27126670       -0.85219414
 O          0.23501157       -1.94673000        0.53455586
 C          1.93664742        0.58504876        1.89031818
 C          4.08553775       -0.57842965        1.59278377
 C         -0.74186421       -1.50628424       -2.27599030
 C          1.16251940        2.59370064       -1.03717063
 C          2.66816862        0.63430681       -1.43729777
 C         -0.06562029       -2.84371901       -0.27419885
 C          0.53619568        0.57096470        2.14735471
 C          2.71769121       -0.57485089        1.99297414
 C          4.77782746       -1.91802850        1.58473086
 C         -1.28458792       -1.61356583       -3.69196250
 C         -0.53191113       -2.70292668       -1.59566461
 C          1.04586321        4.09260322       -1.24031425
 C          2.31642331        1.98947929       -1.54517283
 C          3.99233487        0.22156705       -2.04541526
 C          0.08839153       -4.26988644        0.22386554
 H          0.08950375        1.54722704        2.33994365
 H          0.15703928       -0.25374710        2.74495395
 H          3.45740607        1.56266296        1.36456512
 H          2.23655340       -1.50085323        2.26232070
 H          4.27759427       -2.57409189        0.87487691
 H          5.81949811       -1.79879545        1.29794165
 H          4.71651485       -2.37337815        2.57080398
 H         -0.59142793       -2.18134035       -4.30784283
 H         -2.24347686       -2.12654359       -3.68333500
 H         -1.40832279       -0.61810869       -4.11127393
 H         -0.75034938       -3.61238303       -2.13508264
 H          1.87116833        4.58851277       -0.73534021
 H          1.09388927        4.33138504       -2.30004933
 H          0.10693782        4.45475398       -0.82835891
 H          3.01576527        2.63427788       -2.05507318
 H          3.99481195       -0.85049062       -2.22730507
 H          4.18935255        0.75976738       -2.96736111
 H          4.77676137        0.45249690       -1.32479561
 H          0.45150861       -4.25945038        1.24783192
 H         -0.87261462       -4.77660273        0.18534887
 H          0.79067909       -4.80976056       -0.40673364
 N         -2.47272708       -0.75838148        0.90983007
 N         -2.41296450        1.27807448        0.20513322
 N         -1.72306276        0.18256766        0.52903541
 C         -3.75955063       -0.31050862        0.85881219
 C         -3.73368183        1.02993080        0.39391905
 C         -4.96968540       -0.93021861        1.16981933
 C         -4.89785613        1.77097948        0.23116320
 C         -6.11458821       -0.18658631        1.00490935
 C         -6.07965460        1.13746669        0.54453163
 H         -4.98899910       -1.94791215        1.52264484
 H         -4.87236978        2.78886062       -0.12419589
 H         -7.07266823       -0.62786063        1.23408215
 H         -7.01038742        1.67287938        0.43341482
 H         -1.91427051        2.09397411       -0.13812088
          57
  -94.7986509531000       2.197750130101920E-006 !mtd10
 RU         0.19734756        0.04397471        0.00999517
 O          2.50513918        1.74219770        1.59564918
 O          4.68609209        0.42707464        1.24043758
 O         -0.55756134       -0.32170724       -1.86711528
 O          0.20373960        2.05609853       -0.42101252
 O          2.03549329       -0.26203236       -0.85384595
 O          0.23557851       -1.94558166        0.52633751
 C          1.93693418        0.57448973        1.89330316
 C          4.07879486       -0.59998754        1.58819700
 C         -0.73904669       -1.49380568       -2.28291006
 C          1.16318329        2.60381146       -1.02099646
 C          2.66901221        0.64720986       -1.43331525
 C         -0.06636711       -2.83935956       -0.28548487
 C          0.53642468        0.56653768        2.14980321
 C          2.71172153       -0.59012261        1.99096244
 C          4.76225144       -1.94402302        1.57096933
 C         -1.27850717       -1.59546468       -3.70054718
 C         -0.53113611       -2.69322087       -1.60684109
 C          1.04838481        4.10468376       -1.20986042
 C          2.31750014        2.00313875       -1.53220284
 C          3.99311393        0.23816649       -2.04398918
 C          0.08460541       -4.26741392        0.20810139
 H          0.09402265        1.54429504        2.34462728
 H          0.15288084       -0.25820059        2.74453751
 H          3.46279962        1.54588123        1.37093916
 H          2.22561246       -1.51451470        2.25688396
 H          4.70209464       -2.40348794        2.55521244
 H          4.25460901       -2.59344612        0.86028803
 H          5.80347325       -1.83041958        1.28033858
 H         -0.58573699       -2.16388792       -4.31626030
 H         -2.23910954       -2.10531573       -3.69558964
 H         -1.39805437       -0.59846974       -4.11740676
 H         -0.74964776       -3.60044918       -2.14997054
 H          0.09707364        4.45994623       -0.82092461
 H          1.85709136        4.59503844       -0.67322703
 H          1.12810804        4.35780224       -2.26417234
 H          3.01759324        2.65149169       -2.03650627
 H          4.77668223        0.45789963       -1.31889437
 H          3.99298338       -0.83162875       -2.23875699
 H          4.19357830        0.78695397       -2.95891156
 H         -0.87655159       -4.77337204        0.16402336
 H          0.78902957       -4.80550891       -0.42165422
 H          0.44379657       -4.26086960        1.23348938
 N         -2.47047251       -0.76160241        0.90802359
 N         -2.41429046        1.27613835        0.20673300
 N         -1.72245191        0.18143622        0.52918174
 C         -3.75810696       -0.31611739        0.85719021
 C         -3.73463193        1.02518397        0.39460989
 C         -4.96714160       -0.93874651        1.16664855
 C         -4.90017897        1.76424513        0.23268728
 C         -6.11341726       -0.19703771        1.00259829
 C         -6.08086609        1.12789104        0.54454099
 H         -4.98454602       -1.95709469        1.51772371
 H         -4.87656628        2.78276825       -0.12101742
 H         -7.07072834       -0.64056844        1.23068979
 H         -7.01259439        1.66170424        0.43395854
 H         -1.91686720        2.09365672       -0.13447613
          57
  -94.7986508559000       2.197524088786827E-006 !mtd7
 RU         0.19520466        0.04041378        0.00658113
 O          2.48911651        1.76543195        1.58424115
 O          4.67884317        0.45941288        1.25136673
 O         -0.54957394       -0.34649313       -1.87031070
 O          0.19927455        2.04799468       -0.44501748
 O          2.03778244       -0.27037573       -0.84611143
 O          0.23592875       -1.94358861        0.54370483
 C          1.92629846        0.59758923        1.89140659
 C          4.07590649       -0.56760061        1.60683334
 C         -0.72151903       -1.52330935       -2.27642156
 C          1.15878149        2.59107152       -1.04912918
 C          2.67105601        0.63374719       -1.43371732
 C         -0.05650430       -2.84647035       -0.26151922
 C          0.52480323        0.58451447        2.14259782
 C          2.70707930       -0.56162230        2.00352956
 C          4.76736481       -1.90766014        1.60634603
 C         -1.24942753       -1.64128981       -3.69715177
 C         -0.51208215       -2.71524398       -1.58760360
 C          1.03989665        4.08902112       -1.25786981
 C          2.31620422        1.98747317       -1.54973685
 C          3.99874136        0.22156057       -2.03444947
 C          0.09698260       -4.26898071        0.24702429
 H          0.07693957        1.56175580        2.32738222
 H          0.14364249       -0.23658766        2.74387806
 H          3.44862511        1.57225415        1.36474836
 H          2.22505523       -1.48611081        2.27648024
 H          4.26846577       -2.56629809        0.89793562
 H          5.80984376       -1.79040366        1.32172528
 H          4.70314144       -2.35886205        2.59412759
 H         -2.20409451       -2.16209208       -3.69584897
 H         -1.37690088       -0.64877482       -4.12226449
 H         -0.54541384       -2.20613188       -4.30340066
 H         -0.72197100       -3.62867103       -2.12369526
 H          1.10697745        4.32646636       -2.31678047
 H          0.09228864        4.44852120       -0.86383905
 H          1.85383190        4.58865999       -0.73814016
 H          3.01605682        2.63165942       -2.05969175
 H          4.77934476        0.45572038       -1.31070567
 H          4.00392376       -0.85099402       -2.21329977
 H          4.19925772        0.75753762       -2.95692711
 H         -0.85996569       -4.78194929        0.19482176
 H          0.81331070       -4.80777706       -0.36853408
 H          0.44280600       -4.25090984        1.27682242
 N         -2.47600982       -0.76153411        0.89523379
 N         -2.41534760        1.27866683        0.20148013
 N         -1.72611816        0.18062849        0.51808602
 C         -3.76242463       -0.31194006        0.84929051
 C         -3.73598141        1.03101011        0.39172947
 C         -4.97257331       -0.93178452        1.15994095
 C         -4.89955696        1.77452373        0.23615171
 C         -6.11688044       -0.18567030        1.00226698
 C         -6.08137496        1.14089273        0.54921032
 H         -4.99228347       -1.95138228        1.50723733
 H         -4.87360903        2.79435705       -0.11357353
 H         -7.07493212       -0.62686357        1.23174729
 H         -7.01165672        1.67823345        0.44368456
 H         -1.91622518        2.09533883       -0.13932381
          57
  -94.7986507835000       2.197355735618898E-006 !mtd10
 RU         0.19617327        0.04373926        0.00880780
 O          2.49688278        1.74869125        1.59539658
 O          4.68079977        0.43593161        1.24870343
 O         -0.55208799       -0.32745335       -1.86989251
 O          0.19918067        2.05479676       -0.42697763
 O          2.03740697       -0.26019694       -0.84924408
 O          0.23844479       -1.94475325        0.52899318
 C          1.92996088        0.58087816        1.89512537
 C          4.07433840       -0.59106317        1.59805344
 C         -0.72611470       -1.50086414       -2.28504108
 C          1.15741422        2.60253106       -1.02885916
 C          2.66955499        0.64861924       -1.43089181
 C         -0.05518625       -2.84089433       -0.28328133
 C          0.52891609        0.57131843        2.14847033
 C          2.70641139       -0.58218716        1.99789232
 C          4.75980426       -1.93414372        1.58602314
 C         -1.25892775       -1.60683221       -3.70487636
 C         -0.51477368       -2.69851377       -1.60684817
 C          1.03748464        4.10189872       -1.22665341
 C          2.31415139        2.00306189       -1.53598913
 C          3.99607819        0.24093358       -2.03721914
 C          0.10084548       -4.26764797        0.21250975
 H          0.08451447        1.54881884        2.34001733
 H          0.14535178       -0.25264844        2.74426276
 H          3.45533554        1.55339001        1.37345490
 H          2.22118389       -1.50656739        2.26547810
 H          5.80220387       -1.81946885        1.30008053
 H          4.69556455       -2.39253833        2.57049192
 H          4.25644193       -2.58510214        0.87367616
 H         -0.55566308       -2.16418454       -4.31887885
 H         -2.21229366       -2.12999023       -3.70515563
 H         -1.39019643       -0.61069842       -4.12024279
 H         -0.72618659       -3.60741080       -2.14998760
 H          1.85613749        4.59816849       -0.71120302
 H          1.09517404        4.34582436       -2.28468344
 H          0.09342969        4.45909404       -0.82214247
 H          3.01277629        2.65134295       -2.04242425
 H          4.19803832        0.78822149       -2.95268882
 H          4.77720947        0.46361995       -1.31040480
 H          3.99867520       -0.82926461       -2.22977079
 H          0.81177585       -4.80229635       -0.41285771
 H          0.45436973       -4.25821805        1.23984050
 H         -0.85716492       -4.77907424        0.16354631
 N         -2.47223743       -0.76543117        0.90069708
 N         -2.41665954        1.27461038        0.20604471
 N         -1.72461165        0.17873276        0.52399717
 C         -3.75986366       -0.31954846        0.85310200
 C         -3.73678104        1.02328080        0.39495969
 C         -4.96854197       -0.94292085        1.16241574
 C         -4.90239931        1.76317339        0.23745739
 C         -6.11488881       -0.20037074        1.00277692
 C         -6.08273019        1.12608597        0.54915549
 H         -4.98556118       -1.96243516        1.51010180
 H         -4.87913900        2.78288982       -0.11280630
 H         -7.07192949       -0.64438093        1.23104519
 H         -7.01447760        1.66056349        0.44201237
 H         -1.91950946        2.09298239       -0.13353245
          57
  -94.7986507287000       2.197228316687725E-006 !mtd2
 RU         0.19791288        0.04310043        0.01737981
 O          2.50909313        1.74245089        1.59306123
 O          4.69068566        0.43297436        1.22160878
 O         -0.56569450       -0.31825189       -1.85708112
 O          0.20457681        2.05568815       -0.41135802
 O          2.03099823       -0.26466197       -0.85663725
 O          0.23751313       -1.94744671        0.52977598
 C          1.94527676        0.57288139        1.89174883
 C          4.08808485       -0.59603923        1.57165161
 C         -0.74903547       -1.48952970       -2.27453272
 C          1.16046660        2.60227617       -1.01803231
 C          2.66100279        0.64389834       -1.44096483
 C         -0.06556895       -2.83941651       -0.28359269
 C          0.54637820        0.56126057        2.15658722
 C          2.72340058       -0.59014091        1.98267498
 C          4.77484314       -1.93831239        1.54837102
 C         -1.29639378       -1.58799409       -3.68934432
 C         -0.53641566       -2.69034604       -1.60252751
 C          1.04509809        4.10299424       -1.20790986
 C          2.31040181        2.00020908       -1.53730130
 C          3.97980930        0.23327616       -2.06202471
 C          0.09079009       -4.26865009        0.20486215
 H          0.10277690        1.53752592        2.35595811
 H          0.16777421       -0.26584954        2.75116490
 H          3.46571879        1.54877709        1.36182566
 H          2.24113033       -1.51614084        2.25006308
 H          4.26534902       -2.58764298        0.83891365
 H          5.81428821       -1.82140031        1.25270894
 H          4.72082072       -2.39990129        2.53197026
 H         -2.25521380       -2.10110568       -3.68076798
 H         -1.42158799       -0.58992934       -4.10198099
 H         -0.60521453       -2.15182751       -4.31104932
 H         -0.75623586       -3.59643066       -2.14702158
 H          1.86960022        4.59341620       -0.69620601
 H          1.09582325        4.35183209       -2.26514874
 H          0.10560717        4.46197476       -0.79444131
 H          3.00739895        2.64760214       -2.04709330
 H          3.97848549       -0.83724003       -2.25280291
 H          4.17139396        0.77868441       -2.98087607
 H          4.76989275        0.45638040       -1.34513773
 H         -0.86999211       -4.77574897        0.16601173
 H          0.79150016       -4.80401394       -0.43132529
 H          0.45701820       -4.26458762        1.22776839
 N         -2.47067226       -0.76084599        0.91715192
 N         -2.41148152        1.27654896        0.21510782
 N         -1.72093711        0.18225845        0.54173308
 C         -3.75818725       -0.31585079        0.85899701
 C         -3.73269543        1.02513400        0.39559985
 C         -4.96882419       -0.93883304        1.16141172
 C         -4.89758844        1.76341080        0.22568470
 C         -6.11446338       -0.19798250        0.98931972
 C         -6.07987232        1.12657212        0.53033481
 H         -4.98791976       -1.95691899        1.51312714
 H         -4.87228150        2.78160239       -0.12879097
 H         -7.07296166       -0.64196460        1.21140754
 H         -7.01121277        1.65958799        0.41297365
 H         -1.91242493        2.09367600       -0.12477167
          57
  -94.7986505118000       2.196724061328245E-006 !mtd5
 RU         0.19586235        0.04247170        0.00620045
 O          2.49410233        1.75471391        1.59057456
 O          4.68000367        0.44326392        1.25285541
 O         -0.55064301       -0.33429731       -1.87210127
 O          0.20067989        2.05214312       -0.43599324
 O          2.03832344       -0.26521799       -0.84782144
 O          0.23637494       -1.94428576        0.53305235
 C          1.92781295        0.58736469        1.89321852
 C          4.07409127       -0.58315140        1.60493172
 C         -0.72603056       -1.50888674       -2.28323659
 C          1.16040870        2.59740270       -1.03773563
 C          2.67223168        0.64140234       -1.43095153
 C         -0.05814703       -2.84278010       -0.27628834
 C          0.52631606        0.57739217        2.14439290
 C          2.70520024       -0.57451023        2.00139403
 C          4.76152684       -1.92526515        1.60010403
 C         -1.25846720       -1.61903739       -3.70288634
 C         -0.51680689       -2.70441731       -1.60062559
 C          1.04223897        4.09634664       -1.23970841
 C          2.31773434        1.99569711       -1.54094818
 C          3.99987824        0.23117958       -2.03306959
 C          0.09518652       -4.26803522        0.22461708
 H          0.08107992        1.55520349        2.33251500
 H          0.14277018       -0.24484745        2.74259695
 H          3.45319901        1.55957587        1.37104976
 H          2.22043011       -1.49848737        2.27117902
 H          5.80410200       -1.81039390        1.31486529
 H          4.69687900       -2.37883357        2.58679339
 H          4.25997765       -2.58055420        0.89046262
 H         -0.55910614       -2.18510743       -4.31331280
 H         -2.21573462       -2.13508994       -3.70060767
 H         -1.38239479       -0.62432269       -4.12389455
 H         -0.72935775       -3.61494189       -2.14057991
 H          0.09324787        4.45400148       -0.84733855
 H          1.85427599        4.59324881       -0.71438155
 H          1.11338252        4.33909122       -2.29713705
 H          3.01778624        2.64203345       -2.04789735
 H          4.00261245       -0.83973939       -2.22158464
 H          4.20385409        0.77498733       -2.95017400
 H          4.77957730        0.45647217       -1.30551123
 H          0.80085318       -4.80818768       -0.40192742
 H          0.45352667       -4.25573055        1.25024847
 H         -0.86515852       -4.77573300        0.18250012
 N         -2.47304001       -0.76299563        0.89801281
 N         -2.41622016        1.27686056        0.20294001
 N         -1.72495737        0.18021379        0.51984770
 C         -3.76021970       -0.31561299        0.85256740
 C         -3.73634495        1.02713125        0.39424082
 C         -4.96906365       -0.93743636        1.16433585
 C         -4.90133625        1.76849528        0.23902832
 C         -6.11477882       -0.19340254        1.00705509
 C         -6.08184779        1.13296499        0.55324667
 H         -4.98673523       -1.95687963        1.51220030
 H         -4.87745420        2.78819355       -0.11123947
 H         -7.07189822       -0.63611710        1.23750663
 H         -7.01311292        1.66870705        0.44825129
 H         -1.91872726        2.09449187       -0.13784728
          57
  -94.7986501356000       2.195849735106096E-006 !mtd7
 RU         0.19665103        0.03362267        0.01041932
 O          2.48886781        1.80897041        1.54037677
 O          4.68623587        0.51328760        1.22066281
 O         -0.55500144       -0.39828186       -1.85378711
 O          0.20071941        2.03024407       -0.48739152
 O          2.03573145       -0.29923831       -0.84150179
 O          0.23825547       -1.93671309        0.59557760
 C          1.93688573        0.64330816        1.87407872
 C          4.09313023       -0.51101358        1.59972120
 C         -0.74078633       -1.58362868       -2.22630020
 C          1.15479606        2.55629177       -1.11458109
 C          2.66511727        0.58925997       -1.45641068
 C         -0.06564726       -2.85838194       -0.18378850
 C          0.53627310        0.62466934        2.13214100
 C          2.72691818       -0.50720232        2.00529283
 C          4.79396416       -1.84604165        1.61911270
 C         -1.28674372       -1.73540316       -3.63696834
 C         -0.53222865       -2.75882929       -1.50855125
 C          1.03507278        4.04822416       -1.36219378
 C          2.30878524        1.93925463       -1.60677510
 C          3.98959332        0.16216322       -2.05395275
 C          0.08418986       -4.26811870        0.36020911
 H          0.08374152        1.60245081        2.30233789
 H          0.16616766       -0.18583094        2.75461028
 H          3.44873201        1.61861455        1.31962002
 H          2.25350326       -1.42978426        2.29908346
 H          4.29306457       -2.52203380        0.92869058
 H          5.83292393       -1.72732733        1.32245858
 H          4.74215261       -2.27790362        2.61623323
 H         -0.60268209       -2.33497024       -4.23248548
 H         -2.25262805       -2.23440506       -3.60786512
 H         -1.39822422       -0.75435351       -4.09211536
 H         -0.75446251       -3.68442000       -2.01812060
 H          0.08195862        4.41549206       -0.98919368
 H          1.84139553        4.56225556       -0.84440246
 H          1.11522207        4.25977075       -2.42554599
 H          3.00484430        2.56928777       -2.13912827
 H          4.77538246        0.42436809       -1.34566109
 H          3.99782177       -0.91580706       -2.19641102
 H          4.17974524        0.66722074       -2.99590899
 H         -0.88148762       -4.76735802        0.35014607
 H          0.77437950       -4.83517320       -0.25967906
 H          0.45904483       -4.22624005        1.37915084
 N         -2.48699057       -0.76547207        0.83441757
 N         -2.39753174        1.31159608        0.26402925
 N         -1.72338433        0.18885347        0.52056759
 C         -3.76806786       -0.29958447        0.80324226
 C         -3.72280011        1.06734706        0.42524850
 C         -4.98778572       -0.92330423        1.06463598
 C         -4.87676932        1.83162249        0.30268569
 C         -6.12258116       -0.15672739        0.93950228
 C         -6.06841996        1.19373315        0.56597587
 H         -5.02190140       -1.96141940        1.35058784
 H         -4.83650373        2.86996109        0.01415166
 H         -7.08763250       -0.60044908        1.13178409
 H         -6.99189600        1.74644507        0.48251521
 H         -1.88787264        2.13646259       -0.03914404
          57
  -94.7986500696000       2.195696380432274E-006 !mtd9
 RU         0.20157791        0.03543114        0.01863726
 O          2.52222455        1.77796253        1.54843172
 O          4.70844656        0.47498682        1.18551856
 O         -0.58197320       -0.36560486       -1.83941182
 O          0.21488162        2.03895138       -0.45061205
 O          2.02655287       -0.29912943       -0.86243177
 O          0.23624031       -1.94287528        0.57680928
 C          1.96674918        0.61046319        1.86970291
 C          4.11343769       -0.55172149        1.55485272
 C         -0.79778051       -1.54380074       -2.21903876
 C          1.16941329        2.56883678       -1.07395796
 C          2.65686225        0.59461791       -1.46872645
 C         -0.09557484       -2.85131017       -0.20656273
 C          0.56909334        0.59616498        2.14350458
 C          2.75119973       -0.54665906        1.97388075
 C          4.80713093       -1.89057662        1.54740078
 C         -1.38106297       -1.67127570       -3.61712828
 C         -0.59178394       -2.72983416       -1.51879504
 C          1.06264072        4.06673186       -1.28917849
 C          2.31264402        1.95065212       -1.58916007
 C          3.96931189        0.16608346       -2.09143685
 C          0.05156021       -4.26932821        0.31610762
 H          0.12382837        1.57387048        2.33206963
 H          0.20066391       -0.22136315        2.75771373
 H          3.47835186        1.58542275        1.31371791
 H          2.27546595       -1.47105733        2.25811775
 H          4.29911741       -2.55148147        0.84759254
 H          5.84517594       -1.77221615        1.24739813
 H          4.75789532       -2.33987837        2.53689510
 H         -1.49023352       -0.68344493       -4.05795797
 H         -0.72070916       -2.27293386       -4.23680137
 H         -2.35277130       -2.15741133       -3.56927817
 H         -0.84018619       -3.64616626       -2.03297595
 H          1.88078729        4.56113762       -0.77087061
 H          1.13199761        4.29978407       -2.34880291
 H          0.11828283        4.43603241       -0.89645269
 H          3.00987607        2.58417872       -2.11578495
 H          4.14672530        0.67944264       -3.03144607
 H          4.76805091        0.41716415       -1.39377170
 H          3.96891893       -0.91039687       -2.24485108
 H         -0.91724757       -4.76248747        0.31210227
 H          0.72994675       -4.83180420       -0.32086639
 H          0.44073259       -4.24384376        1.33022516
 N         -2.47821975       -0.75762828        0.86596633
 N         -2.38897407        1.31401076        0.27619170
 N         -1.71422466        0.19524645        0.54819550
 C         -3.75997792       -0.29489124        0.82074495
 C         -3.71480157        1.06842996        0.42982422
 C         -4.98038403       -0.91918006        1.07759025
 C         -4.86959521        1.82838776        0.28928923
 C         -6.11596224       -0.15696884        0.93437805
 C         -6.06192100        1.18986945        0.54787767
 H         -5.01439245       -1.95443904        1.37371147
 H         -4.82940350        2.86382892       -0.00950633
 H         -7.08156622       -0.60126508        1.12251916
 H         -6.98606352        1.73916313        0.45028334
 H         -1.87892614        2.13758096       -0.02996385
          57
  -94.7986497026000       2.194843830821700E-006 !mtd5
 RU         0.19375461        0.04089477        0.00499509
 O          2.48439650        1.77336967        1.57659149
 O          4.67561626        0.46722093        1.25510735
 O         -0.54536593       -0.35729568       -1.87175011
 O          0.19044133        2.04668894       -0.45449777
 O          2.03967074       -0.26525524       -0.84211330
 O          0.24321217       -1.94063775        0.55030099
 C          1.92214304        0.60696565        1.89012059
 C          4.07319174       -0.55797829        1.61671022
 C         -0.70921790       -1.53645756       -2.27384324
 C          1.14652680        2.59043447       -1.06336548
 C          2.66915119        0.63842281       -1.43445726
 C         -0.03982638       -2.84827260       -0.25296478
 C          0.52007185        0.59421474        2.13889768
 C          2.70372218       -0.55072441        2.01093220
 C          4.76610500       -1.89727256        1.62680757
 C         -1.23407829       -1.66306837       -3.69494611
 C         -0.49260101       -2.72472830       -1.58065702
 C          1.02016083        4.08639025       -1.28184845
 C          2.30710109        1.98946187       -1.55989265
 C          3.99978978        0.22907237       -2.03047739
 C          0.12215358       -4.26792529        0.26098881
 H          0.07171200        1.57215384        2.31897047
 H          0.13927470       -0.22379566        2.74469308
 H          3.44461412        1.57947927        1.36049599
 H          2.22217384       -1.47385463        2.28917288
 H          4.26860371       -2.56188783        0.92301838
 H          5.80872954       -1.78104259        1.34229738
 H          4.70152718       -2.34097531        2.61797762
 H         -1.37076290       -0.67288549       -4.12261426
 H         -0.52350084       -2.22225413       -4.29881629
 H         -2.18344846       -2.19340279       -3.69373419
 H         -0.69497194       -3.64138673       -2.11410905
 H          1.82611001        4.59396379       -0.75726767
 H          1.09576503        4.31837899       -2.34133605
 H          0.06677372        4.44240462       -0.89872262
 H          3.00358964        2.63391308       -2.07409351
 H          4.20378067        0.76678963       -2.95114214
 H          4.77685880        0.46283076       -1.30275626
 H          4.00731558       -0.84321958       -2.21088193
 H          0.47515773       -4.24397488        1.28827441
 H         -0.83393935       -4.78354761        0.21842887
 H          0.83525434       -4.80783636       -0.35730087
 N         -2.47955126       -0.77263171        0.87000514
 N         -2.41595056        1.28225689        0.22130273
 N         -1.72832171        0.17659677        0.51385159
 C         -3.76538981       -0.32044398        0.83351402
 C         -3.73702137        1.03210820        0.40530236
 C         -4.97646727       -0.94526926        1.13023834
 C         -4.89950400        1.78052889        0.26604310
 C         -6.11971369       -0.19425264        0.98885204
 C         -6.08226969        1.14189218        0.56509106
 H         -4.99772375       -1.97221564        1.45507602
 H         -4.87207163        2.80778141       -0.06113484
 H         -7.07841703       -0.63903107        1.20849464
 H         -7.01174988        1.68281965        0.47148351
 H         -1.91584667        2.10399501       -0.10561903
          57
  -94.7986495553000       2.194501742566560E-006 !mtd2
 RU         0.19820929        0.04373614        0.01137883
 O          2.50490768        1.73588193        1.60150197
 O          4.68586321        0.42244176        1.24008286
 O         -0.55797200       -0.31230393       -1.86712095
 O          0.20549020        2.05739950       -0.41222152
 O          2.03546510       -0.26032690       -0.85512494
 O          0.23535032       -1.94827379        0.51835062
 C          1.93715969        0.56702707        1.89546984
 C          4.07922411       -0.60589169        1.58512308
 C         -0.74245066       -1.48233168       -2.28769010
 C          1.16448835        2.60653245       -1.01164903
 C          2.66873193        0.65055597       -1.43230958
 C         -0.06870067       -2.83786246       -0.29727505
 C          0.53701505        0.55785968        2.15328938
 C          2.71233026       -0.59780929        1.98856863
 C          4.76337758       -1.94949862        1.56404232
 C         -1.28494156       -1.57664271       -3.70466967
 C         -0.53563351       -2.68498388       -1.61717984
 C          1.04894275        4.10772222       -1.19785601
 C          2.31781010        2.00695958       -1.52627526
 C          3.99190676        0.24296247       -2.04600922
 C          0.08229379       -4.26844649        0.18891186
 H          0.09415530        1.53468262        2.35159773
 H          0.15353315       -0.26953534        2.74430816
 H          3.46228331        1.54052734        1.37484970
 H          2.22665283       -1.52316942        2.25187945
 H          4.25698668       -2.59659661        0.85034604
 H          5.80489727       -1.83432516        1.27510431
 H          4.70213724       -2.41254654        2.54652649
 H         -2.24475009       -2.08797752       -3.70081130
 H         -1.40667274       -0.57746082       -4.11562729
 H         -0.59253505       -2.14043104       -4.32503607
 H         -0.75641595       -3.58943387       -2.16401693
 H          1.87378984        4.59722047       -0.68587510
 H          1.09870188        4.35883060       -2.25464893
 H          0.10965117        4.46554494       -0.78292767
 H          3.01736011        2.65655056       -2.02975425
 H          4.77685301        0.46272525       -1.32244337
 H          3.99215655       -0.82666400       -2.24171958
 H          4.18998060        0.79267074       -2.96090970
 H          0.44285913       -4.26722516        1.21383229
 H         -0.87909092       -4.77385023        0.14350842
 H          0.78571236       -4.80358790       -0.44449435
 N         -2.46826234       -0.75982735        0.91990408
 N         -2.41438164        1.27128449        0.19941472
 N         -1.72133164        0.18036283        0.53194141
 C         -3.75633702       -0.31606763        0.86538515
 C         -3.73434869        1.02089793        0.39031818
 C         -4.96466935       -0.93691115        1.18107601
 C         -4.90064787        1.75728303        0.22175844
 C         -6.11169253       -0.19785634        1.01044743
 C         -6.08059892        1.12273723        0.53992084
 H         -4.98097165       -1.95190312        1.54179146
 H         -4.87806680        2.77247973       -0.14144766
 H         -7.06849136       -0.64011925        1.24306458
 H         -7.01287893        1.65457559        0.42458691
 H         -1.91769879        2.08677439       -0.14775459
          57
  -94.7986493286000       2.193975360613731E-006 !mtd9
 RU         0.19810193        0.04520521        0.01178457
 O          2.50647214        1.73176727        1.60601018
 O          4.68514211        0.41510535        1.24129926
 O         -0.55660616       -0.30838903       -1.86775366
 O          0.20458915        2.05964490       -0.40807496
 O          2.03581379       -0.25631715       -0.85461958
 O          0.23568104       -1.94758089        0.51568349
 C          1.93666349        0.56328400        1.89749420
 C          4.07648068       -0.61289785        1.58380899
 C         -0.73845080       -1.47787327       -2.29094481
 C          1.16372496        2.61035145       -1.00583537
 C          2.66895067        0.65588331       -1.42990542
 C         -0.06683547       -2.83608977       -0.30170973
 C          0.53647590        0.55577378        2.15483697
 C          2.70989729       -0.60308701        1.98827290
 C          4.75743063       -1.95807463        1.55741940
 C         -1.27716356       -1.57027052       -3.70947252
 C         -0.53156074       -2.68150982       -1.62215080
 C          1.04748403        4.11187887       -1.18911611
 C          2.31762918        2.01239056       -1.52100679
 C          3.99220498        0.24966265       -2.04423545
 C          0.08323173       -4.26723757        0.18316007
 H          0.09484907        1.53285919        2.35447613
 H          0.15168740       -0.27203160        2.74442139
 H          3.46360547        1.53541003        1.37933108
 H          2.22264949       -1.52817500        2.24969970
 H          4.69463087       -2.42529943        2.53781585
 H          4.24976046       -2.60076800        0.84062629
 H          5.79932750       -1.84418145        1.26932879
 H         -2.23581284       -2.08377618       -3.70925207
 H         -1.40003871       -0.57045524       -4.11856293
 H         -0.58188211       -2.13112119       -4.32930968
 H         -0.75041452       -3.58524989       -2.17091331
 H          1.87044154        4.60092682       -0.67371645
 H          1.10005953        4.36543482       -2.24517041
 H          0.10677010        4.46809898       -0.77607940
 H          3.01712832        2.66341599       -2.02267608
 H          4.77645372        0.46316020       -1.31801752
 H          3.99070275       -0.81871355       -2.24667171
 H          4.19288402        0.80473964       -2.95529972
 H         -0.87868787       -4.77165428        0.13801532
 H          0.78568997       -4.80259474       -0.45108650
 H          0.44435009       -4.26715056        1.20788864
 N         -2.46783484       -0.76128827        0.91914685
 N         -2.41593188        1.27008051        0.19922789
 N         -1.72176630        0.17978247        0.53166668
 C         -3.75636373       -0.31893059        0.86432605
 C         -3.73567410        1.01826424        0.38986815
 C         -4.96410206       -0.94123311        1.17947375
 C         -4.90275201        1.75346516        0.22142870
 C         -6.11188217       -0.20333564        1.00899043
 C         -6.08208559        1.11754180        0.53913954
 H         -4.97937097       -1.95637337        1.53980079
 H         -4.88117227        2.76877231       -0.14152086
 H         -7.06826015       -0.64659432        1.24148054
 H         -7.01492215        1.64844470        0.42400000
 H         -1.91995313        2.08642038       -0.14689475
          57
  -94.7986485142000       2.192085420539388E-006 !mtd9
 RU         0.19707716        0.04468141        0.01167914
 O          2.50523428        1.73131530        1.60608965
 O          4.68668711        0.41905259        1.24320702
 O         -0.55717770       -0.30827595       -1.86818505
 O          0.20198190        2.05934680       -0.40703890
 O          2.03511367       -0.25470587       -0.85475260
 O          0.23548930       -1.94836986        0.51446624
 C          1.93743167        0.56176925        1.89719426
 C          4.07989869       -0.61016945        1.58539517
 C         -0.73459408       -1.47773210       -2.29340877
 C          1.15989516        2.61114781       -1.00568033
 C          2.66738941        0.65833673       -1.42960345
 C         -0.06434200       -2.83663191       -0.30416001
 C          0.53713681        0.55202375        2.15463247
 C          2.71264552       -0.60321917        1.98771187
 C          4.76433878       -1.95362087        1.56150692
 C         -1.26914500       -1.56984920       -3.71354843
 C         -0.52644504       -2.68159904       -1.62550533
 C          1.04181167        4.11246459       -1.18925925
 C          2.31427244        2.01436682       -1.52126045
 C          3.99161838        0.25386039       -2.04302994
 C          0.08640663       -4.26798581        0.17982606
 H          0.09444661        1.52833366        2.35582777
 H          0.15366689       -0.27696393        2.74341030
 H          3.46288634        1.53667817        1.38007657
 H          2.22692993       -1.52932075        2.24833961
 H          4.69965300       -2.42075074        2.54183563
 H          4.26063293       -2.59786051        0.84330255
 H          5.80685758       -1.83718253        1.27668145
 H         -0.57173740       -2.12996780       -4.33165003
 H         -2.22744824       -2.08399802       -3.71624252
 H         -1.39159995       -0.56993689       -4.12251453
 H         -0.74206303       -3.58522500       -2.17576363
 H          0.09986559        4.46737741       -0.77789343
 H          1.86316231        4.60254010       -0.67220799
 H          1.09610562        4.36613793       -2.24518496
 H          3.01283965        2.66605677       -2.02336991
 H          3.99211343       -0.81473812       -2.24428567
 H          4.19161635        0.80831097       -2.95462721
 H          4.77518771        0.46957790       -1.31673359
 H         -0.87471874       -4.77365133        0.13175957
 H          0.79119545       -4.80180329       -0.45312718
 H          0.44491258       -4.26835093        1.20547189
 N         -2.46880014       -0.76190712        0.92208725
 N         -2.41754358        1.26789385        0.19747900
 N         -1.72302958        0.17843718        0.53219627
 C         -3.75743930       -0.31978767        0.86689033
 C         -3.73715719        1.01630891        0.38916165
 C         -4.96497166       -0.94140415        1.18416649
 C         -4.90443346        1.75091012        0.21946951
 C         -6.11296480       -0.20415740        1.01225868
 C         -6.08357418        1.11552223        0.53910984
 H         -4.98003854       -1.95577681        1.54668980
 H         -4.88330712        2.76531591       -0.14604769
 H         -7.06917493       -0.64721603        1.24587030
 H         -7.01650943        1.64602570        0.42292974
 H         -1.92162524        2.08358395       -0.15035543
          57
  -94.7986481646000       2.191274619665253E-006 !mtd11
 RU         0.19859417        0.03202715        0.01090979
 O          2.50883273        1.79428637        1.53555211
 O          4.70490687        0.50158765        1.20344873
 O         -0.57254732       -0.38814129       -1.84804233
 O          0.20910458        2.03127648       -0.47610527
 O          2.03023694       -0.30507900       -0.85513723
 O          0.23253252       -1.94077424        0.58822765
 C          1.95786047        0.62720828        1.86575196
 C          4.11407439       -0.52459387        1.58130304
 C         -0.77789601       -1.57039206       -2.22025928
 C          1.16373897        2.55756196       -1.10221146
 C          2.66163979        0.58483433       -1.46575378
 C         -0.09332625       -2.85714287       -0.18847483
 C          0.55849745        0.60872247        2.13208261
 C          2.74804601       -0.52404427        1.98730836
 C          4.81900093       -1.85748133        1.60056544
 C         -1.34306621       -1.71276994       -3.62435118
 C         -0.57552199       -2.74938349       -1.50702713
 C          1.05154505        4.05225809       -1.33602103
 C          2.31250208        1.93815071       -1.60361587
 C          3.98057791        0.15542724       -2.07389074
 C          0.04400910       -4.26949393        0.35189060
 H          0.10912214        1.58623531        2.31214584
 H          0.19165367       -0.20485873        2.75251434
 H          3.46819855        1.60450095        1.31076283
 H          2.27582501       -1.44827465        2.27777780
 H          4.76724391       -2.29025244        2.59731381
 H          4.32163545       -2.53482906        0.90894181
 H          5.85803824       -1.73500389        1.30566118
 H         -2.31577924       -2.19751075       -3.58361568
 H         -1.44587942       -0.72979535       -4.07732185
 H         -0.67544740       -2.32177809       -4.22880445
 H         -0.81646730       -3.67114477       -2.01500813
 H          0.09697244        4.41958800       -0.96682661
 H          1.85550855        4.55736501       -0.80581839
 H          1.14164998        4.27479768       -2.39625193
 H          3.01034840        2.56846617       -2.13326829
 H          3.98575824       -0.92254276       -2.21635762
 H          4.16342082        0.66003554       -3.01759598
 H          4.77282378        0.41680045       -1.37258438
 H          0.70862146       -4.84950248       -0.28364997
 H          0.44273572       -4.23462740        1.36199277
 H         -0.93104246       -4.75027979        0.36467355
 N         -2.48402046       -0.75913034        0.84559959
 N         -2.39003129        1.31819189        0.27668721
 N         -1.71811635        0.19412218        0.53360825
 C         -3.76426207       -0.29118971        0.81183562
 C         -3.71601419        1.07587471        0.43467262
 C         -4.98558833       -0.91347179        1.06929197
 C         -4.86867915        1.84166404        0.30893945
 C         -6.11904212       -0.14551856        0.94064559
 C         -6.06198045        1.20505778        0.56791819
 H         -5.02182249       -1.95156073        1.35507569
 H         -4.82627460        2.88003357        0.02075713
 H         -7.08524375       -0.58796797        1.13012831
 H         -6.98449809        1.75897327        0.48174563
 H         -1.87823135        2.14190694       -0.02605812
          57
  -94.7986467993000       2.188111054021170E-006 !mtd5
 RU         0.19749281        0.04750586        0.00990614
 O          2.50445244        1.72702427        1.60846716
 O          4.68063111        0.40423103        1.25021962
 O         -0.55213487       -0.30212787       -1.87239650
 O          0.19964272        2.06287979       -0.40550051
 O          2.03800292       -0.24739410       -0.85280820
 O          0.23980911       -1.94666895        0.50785402
 C          1.93115418        0.56024573        1.90003642
 C          4.06891715       -0.62158860        1.59377029
 C         -0.72811062       -1.47081305       -2.30009405
 C          1.15785310        2.61686913       -1.00169011
 C          2.66934172        0.66725263       -1.42621610
 C         -0.05492263       -2.83341997       -0.31422217
 C          0.53033544        0.55667232        2.15411345
 C          2.70125066       -0.60789557        1.99430158
 C          4.74723631       -1.96822917        1.57338234
 C         -1.26377085       -1.56034642       -3.71997735
 C         -0.51683091       -2.67593624       -1.63538488
 C          1.03855514        4.11850295       -1.18203698
 C          2.31422375        2.02281581       -1.51601583
 C          3.99435751        0.26493218       -2.03928254
 C          0.10255024       -4.26581696        0.16453037
 H          0.09102721        1.53520456        2.35200536
 H          0.14187927       -0.26956834        2.74344301
 H          3.46151986        1.52786327        1.38393069
 H          2.21106530       -1.53125685        2.25628287
 H          5.79037736       -1.85723317        1.28858254
 H          4.68010496       -2.43244962        2.55496326
 H          4.24075136       -2.61196739        0.85666406
 H         -0.56513992       -2.11619986       -4.34054818
 H         -2.22036302       -2.07765785       -3.72327753
 H         -1.38991039       -0.55955805       -4.12567821
 H         -0.72963220       -3.57864608       -2.18821824
 H          0.08801831        4.46919447       -0.78725954
 H          1.84830787        4.60849691       -0.64678744
 H          1.11282014        4.37700565       -2.23543678
 H          3.01256032        2.67659274       -2.01572176
 H          4.77542622        0.46634226       -1.30620603
 H          3.99071421       -0.80076798       -2.25520705
 H          4.20152899        0.83088896       -2.94208269
 H         -0.85497632       -4.77764255        0.10970348
 H          0.81387499       -4.79219228       -0.46747596
 H          0.45646158       -4.26832342        1.19181690
 N         -2.46690280       -0.76887198        0.91072707
 N         -2.41957567        1.26689444        0.20299306
 N         -1.72310483        0.17572462        0.52745448
 C         -3.75622284       -0.32817730        0.86131305
 C         -3.73858649        1.01194418        0.39497309
 C         -4.96223742       -0.95440323        1.17536956
 C         -4.90722877        1.74620652        0.23364017
 C         -6.11158510       -0.21731372        1.01207969
 C         -6.08485809        1.10642782        0.55019562
 H         -4.97493015       -1.97187403        1.52920549
 H         -4.88825569        2.76384429       -0.12295270
 H         -7.06677977       -0.66365013        1.24371092
 H         -7.01874321        1.63661979        0.44039790
 H         -1.92567563        2.08637146       -0.13854176
          57
  -94.7986463394000       2.187046438621898E-006 !mtd9
 RU         0.19802635        0.04418906        0.01405421
 O          2.50986988        1.73466976        1.60319462
 O          4.68942726        0.42141457        1.23255163
 O         -0.56340163       -0.30920574       -1.86280408
 O          0.21226522        2.05796376       -0.40873689
 O          2.03175222       -0.26731040       -0.85723568
 O          0.22852436       -1.94788811        0.52122610
 C          1.94226208        0.56516708        1.89490635
 C          4.08302364       -0.60776429        1.57549536
 C         -0.75013821       -1.47873959       -2.28399336
 C          1.17381827        2.60387263       -1.00694710
 C          2.66795091        0.64158188       -1.43439866
 C         -0.07913102       -2.83644205       -0.29416320
 C          0.54267184        0.55581054        2.15568750
 C          2.71717198       -0.60027542        1.98266396
 C          4.76611713       -1.95177236        1.54688565
 C         -1.29034507       -1.57120900       -3.70195141
 C         -0.54623532       -2.68202503       -1.61385723
 C          1.06626334        4.10621426       -1.18836970
 C          2.32362476        1.99986017       -1.52445508
 C          3.98734065        0.22850821       -2.05262024
 C          0.06769347       -4.26748985        0.19192185
 H          0.10044600        1.53239116        2.35647099
 H          0.15998822       -0.27258451        2.74579442
 H          3.46675759        1.53985670        1.37415961
 H          2.23162693       -1.52633228        2.24390494
 H          4.25668954       -2.59578221        0.83255009
 H          5.80668330       -1.83618268        1.25465337
 H          4.70812617       -2.41853703        2.52780523
 H         -0.58524353       -2.11466246       -4.32635787
 H         -2.23914713       -2.10244630       -3.70448048
 H         -1.43128881       -0.57104737       -4.10432159
 H         -0.76898561       -3.58577748       -2.16103952
 H          0.12725620        4.46716238       -0.77556111
 H          1.89155281        4.58945452       -0.67115255
 H          1.12158065        4.36113927       -2.24394302
 H          3.02578279        2.64720823       -2.02717548
 H          3.98211199       -0.84094698       -2.24920069
 H          4.18492231        0.77803508       -2.96772967
 H          4.77559516        0.44434156       -1.33149048
 H         -0.89178242       -4.77506575        0.13363029
 H          0.78029086       -4.79992323       -0.43354078
 H          0.41597635       -4.26709184        1.22108046
 N         -2.46709965       -0.75027113        0.93457740
 N         -2.41464163        1.27235618        0.19056627
 N         -1.72066086        0.18633354        0.53709539
 C         -3.75567479       -0.30904142        0.87240352
 C         -3.73466325        1.02234021        0.38187866
 C         -4.96371565       -0.92816888        1.19258392
 C         -4.90180678        1.75471225        0.20198552
 C         -6.11157159       -0.19316344        1.01049076
 C         -6.08149234        1.12187808        0.52460964
 H         -4.97916391       -1.93896314        1.56492182
 H         -4.88013551        2.76556332       -0.17319295
 H         -7.06820978       -0.63435268        1.24582175
 H         -7.01439356        1.65068262        0.40065238
 H         -1.91869024        2.08522611       -0.16350802
          57
  -94.7986459630000       2.186175501570591E-006 !mtd9
 RU         0.20090153        0.04739272        0.01525779
 O          2.52421236        1.70981683        1.61519182
 O          4.69515153        0.38664285        1.22811000
 O         -0.56643880       -0.28449738       -1.86317638
 O          0.21403197        2.06556068       -0.38600257
 O          2.03289715       -0.25451109       -0.86304995
 O          0.23004244       -1.95012210        0.50075646
 C          1.95009911        0.54114520        1.89727847
 C          4.08302856       -0.64193092        1.56250624
 C         -0.76362146       -1.44895326       -2.29367820
 C          1.17422337        2.61794696       -0.98047578
 C          2.66836171        0.66080987       -1.43081414
 C         -0.08771018       -2.82916565       -0.32098993
 C          0.55108825        0.53772350        2.16100356
 C          2.71808206       -0.62977846        1.97272199
 C          4.75723624       -1.98999112        1.51925523
 C         -1.31608004       -1.52495749       -3.70792246
 C         -0.56300686       -2.65960751       -1.63593159
 C          1.06533382        4.12196548       -1.14662608
 C          2.32346479        2.01987897       -1.50594204
 C          3.98713095        0.25448698       -2.05480227
 C          0.05436322       -4.26555500        0.15044904
 H          0.11479374        1.51500121        2.37112836
 H          0.16468358       -0.29375871        2.74430550
 H          3.47948619        1.51133890        1.38273352
 H          2.22748251       -1.55517981        2.22671177
 H          5.79842374       -1.87825100        1.22774499
 H          4.69636468       -2.46691952        2.49509073
 H          4.24320450       -2.62278436        0.79819151
 H         -0.63485787       -2.09208609       -4.33752868
 H         -2.28212619       -2.02444374       -3.70184473
 H         -1.42842638       -0.52100344       -4.10982454
 H         -0.79545294       -3.55686707       -2.18972880
 H          1.11463601        4.38683251       -2.20006155
 H          0.12846145        4.47857669       -0.72525554
 H          1.89335125        4.60061508       -0.62953536
 H          3.02449996        2.67285353       -2.00291545
 H          3.97935047       -0.81165459       -2.26856893
 H          4.18716347        0.81816475       -2.96070965
 H          4.77526204        0.45626839       -1.32944732
 H         -0.91228007       -4.76125377        0.10970103
 H          0.74645188       -4.80147880       -0.49459437
 H          0.42467197       -4.27730837        1.17181229
 N         -2.46185942       -0.75605960        0.93576432
 N         -2.41290374        1.27047523        0.20222223
 N         -1.71695517        0.18407537        0.54365546
 C         -3.75124796       -0.31708588        0.87491467
 C         -3.73257019        1.01683897        0.39122704
 C         -4.95824428       -0.94042516        1.19082269
 C         -4.90113136        1.74760317        0.21390453
 C         -6.10751441       -0.20700717        1.01124874
 C         -6.07978274        1.11052546        0.53199051
 H         -4.97183806       -1.95310451        1.55810408
 H         -4.88129942        2.76040839       -0.15609663
 H         -7.06342228       -0.65145102        1.24342019
 H         -7.01371596        1.63788259        0.40964571
 H         -1.91831359        2.08632313       -0.14688953
          57
  -94.7986443641000       2.182479734295189E-006 !mtd2
 RU         0.19816628        0.04828269        0.00792979
 O          2.51252809        1.71415077        1.61636917
 O          4.68665562        0.39035986        1.25023616
 O         -0.55689905       -0.29224421       -1.87392149
 O          0.20720969        2.06584543       -0.39662138
 O          2.03657078       -0.24823014       -0.85870788
 O          0.23302199       -1.94777932        0.49881683
 C          1.93698944        0.54641642        1.89950157
 C          4.07293629       -0.63692717        1.58573383
 C         -0.74142798       -1.45883991       -2.30413323
 C          1.16975079        2.62104337       -0.98457417
 C          2.67230919        0.66806680       -1.42453727
 C         -0.07191240       -2.83074745       -0.32360584
 C          0.53622962        0.54377214        2.15408242
 C          2.70485577       -0.62381842        1.98507974
 C          4.74926872       -1.98436564        1.55655820
 C         -1.28160408       -1.54157041       -3.72275150
 C         -0.53703025       -2.66699932       -1.64285586
 C          1.05801934        4.12486000       -1.15124072
 C          2.32385428        2.02608526       -1.50299384
 C          3.99563925        0.26497259       -2.04079769
 C          0.07543591       -4.26503135        0.15261399
 H          0.09860678        1.52161298        2.35891709
 H          0.14629774       -0.28606955        2.73738071
 H          3.46934946        1.51492464        1.39092048
 H          2.21293514       -1.54831336        2.23963775
 H          4.67472731       -2.45874353        2.53266816
 H          4.24657823       -2.61974867        0.82977095
 H          5.79439831       -1.87231776        1.27963681
 H         -2.24505026       -2.04613668       -3.72317394
 H         -1.39585050       -0.53934894       -4.12841809
 H         -0.59225571       -2.10692489       -4.34505365
 H         -0.75820787       -3.56686336       -2.19703561
 H          0.11886966        4.47930990       -0.73315344
 H          1.88316547        4.60557607       -0.63149863
 H          1.11019358        4.38979635       -2.20454137
 H          3.02602165        2.68082405       -1.99604327
 H          4.77863318        0.46531468       -1.30950507
 H          3.99056106       -0.80054445       -2.25766023
 H          4.20115889        0.83151304       -2.94366688
 H          0.43230845       -4.27162297        1.17881751
 H         -0.88635007       -4.76896021        0.10002759
 H          0.78059137       -4.79632708       -0.48208041
 N         -2.46312178       -0.75890951        0.92947594
 N         -2.41992127        1.26452344        0.18707243
 N         -1.72126908        0.18009362        0.52914270
 C         -3.75313433       -0.32095286        0.87473625
 C         -3.73823874        1.01108971        0.38581507
 C         -4.95765281       -0.94338268        1.20165407
 C         -4.90820424        1.74096377        0.21433004
 C         -6.10831339       -0.21065033        1.02829723
 C         -6.08431795        1.10512645        0.54408881
 H         -4.96830135       -1.95475980        1.57258384
 H         -4.89136130        2.75239590       -0.15952793
 H         -7.06238051       -0.65423536        1.26947223
 H         -7.01915150        1.63215651        0.42733884
 H         -1.92795272        2.08020438       -0.16598229
          57
  -94.7986438254000       2.181235967234670E-006 !mtd7
 RU         0.19564061        0.04576889        0.00389951
 O          2.50047994        1.74081740        1.60079540
 O          4.68055954        0.41946656        1.25658619
 O         -0.55262997       -0.32349169       -1.87522201
 O          0.19598270        2.05863273       -0.42367506
 O          2.03855951       -0.25046307       -0.85329561
 O          0.24234009       -1.94386234        0.51930051
 C          1.92808246        0.57435109        1.89548296
 C          4.06861693       -0.60578619        1.60147613
 C         -0.72579816       -1.49642317       -2.29229018
 C          1.15762062        2.61263426       -1.01437989
 C          2.67177168        0.66270949       -1.42694184
 C         -0.04812905       -2.83927712       -0.29489070
 C          0.52635408        0.56945567        2.14497431
 C          2.69947444       -0.59214219        1.99699035
 C          4.74771158       -1.95207360        1.58701139
 C         -1.26354191       -1.60073547       -3.71040229
 C         -0.51041076       -2.69519386       -1.61733403
 C          1.03997226        4.11436800       -1.19443524
 C          2.31654738        2.01798561       -1.52210494
 C          3.99981927        0.25969395       -2.03293479
 C          0.11622241       -4.26658404        0.19661552
 H          0.08462868        1.54813920        2.33666193
 H          0.13810531       -0.25424718        2.73805943
 H          3.45870893        1.54251116        1.38099690
 H          2.20962377       -1.51524179        2.26046741
 H          4.25229211       -2.59251295        0.85959254
 H          5.79495369       -1.84016528        1.31820440
 H          4.66525993       -2.42078594        2.56516497
 H         -2.22090600       -2.11670220       -3.70627094
 H         -1.38917522       -0.60440861       -4.12701943
 H         -0.56683680       -2.16458211       -4.32585048
 H         -0.72042197       -3.60335303       -2.16227093
 H          1.13451998        4.37588283       -2.24543246
 H          0.08189449        4.46350026       -0.81666436
 H          1.83897457        4.60319769       -0.64198802
 H          3.01740926        2.67092931       -2.01931290
 H          3.99848920       -0.80677724       -2.24515022
 H          4.21036839        0.82277136       -2.93677327
 H          4.77748845        0.46467747       -1.29717736
 H          0.46528023       -4.25810720        1.22549181
 H         -0.83733634       -4.78554377        0.14133460
 H          0.83432961       -4.79320138       -0.42745320
 N         -2.46986196       -0.76429859        0.91235832
 N         -2.42082509        1.26592333        0.18907854
 N         -1.72542091        0.17602874        0.51999388
 C         -3.75853728       -0.32151739        0.86326870
 C         -3.73967421        1.01495492        0.38671697
 C         -4.96494417       -0.94242254        1.18617874
 C         -4.90713137        1.75077289        0.22376974
 C         -6.11312085       -0.20381946        1.02140634
 C         -6.08508987        1.11629475        0.54937860
 H         -4.97902665       -1.95707294        1.54792112
 H         -4.88691587        2.76557169       -0.14066975
 H         -7.06843476       -0.64607271        1.26007616
 H         -7.01811952        1.64786889        0.43899950
 H         -1.92627210        2.08194126       -0.15983059
          57
  -94.7986433309000       2.180094874439852E-006 !mtd4
 RU         0.19170471        0.04210288        0.00318867
 O          2.48714813        1.75900517        1.59686938
 O          4.67927012        0.45677869        1.26707837
 O         -0.54949994       -0.34060064       -1.87603403
 O          0.19671939        2.05117779       -0.44156454
 O          2.03637478       -0.26497819       -0.84628499
 O          0.23279851       -1.94347504        0.53439681
 C          1.92358037        0.58914067        1.89468405
 C          4.07526822       -0.57293503        1.61277936
 C         -0.71008311       -1.51666575       -2.28931198
 C          1.15909816        2.59752507       -1.03805607
 C          2.67323584        0.64217369       -1.42525422
 C         -0.05062092       -2.84466508       -0.27596167
 C          0.52114142        0.57487004        2.14114726
 C          2.70430738       -0.57049087        2.00222738
 C          4.76818156       -1.91228673        1.60721116
 C         -1.22501417       -1.63159426       -3.71506227
 C         -0.49847775       -2.71037198       -1.60437920
 C          1.04025682        4.09623699       -1.24132308
 C          2.31944522        1.99671910       -1.53542337
 C          4.00338584        0.23252195       -2.02223567
 C          0.10748051       -4.26828137        0.22808123
 H          0.07346835        1.55152410        2.32973716
 H          0.13773092       -0.24906840        2.73710498
 H          3.44810130        1.56794143        1.38183817
 H          2.22140898       -1.49705615        2.26634801
 H          5.81153677       -1.79210514        1.32696149
 H          4.70125412       -2.36892527        2.59232322
 H          4.27271236       -2.56785830        0.89356539
 H         -2.17162311       -2.16671281       -3.72602881
 H         -1.36337849       -0.63797103       -4.13414387
 H         -0.50724895       -2.18124234       -4.31927653
 H         -0.69887644       -3.62263632       -2.14604280
 H          0.09344768        4.45448329       -0.84426354
 H          1.85534084        4.59426111       -0.72192023
 H          1.10507992        4.33686920       -2.29970786
 H          3.02207707        2.64361751       -2.03807618
 H          4.78138151        0.46577841       -1.29542495
 H          4.01003249       -0.83962385       -2.20351227
 H          4.20663993        0.77068450       -2.94283942
 H          0.43307324       -4.25199265        1.26451358
 H         -0.84204091       -4.79215605        0.15384703
 H          0.84239496       -4.79506188       -0.37600283
 N         -2.47483737       -0.75519725        0.91795478
 N         -2.42443874        1.26801680        0.17536681
 N         -1.72986985        0.18033717        0.51546126
 C         -3.76307053       -0.31140485        0.86657233
 C         -3.74340264        1.02044127        0.37723063
 C         -4.96966949       -0.92811898        1.19674981
 C         -4.91045196        1.75568918        0.20861940
 C         -6.11743019       -0.19024184        1.02588899
 C         -6.08867269        1.12529003        0.54126045
 H         -4.98417063       -1.93920426        1.56834300
 H         -4.88981814        2.76704560       -0.16527667
 H         -7.07290902       -0.62943345        1.26956898
 H         -7.02138559        1.65654810        0.42661918
 H         -1.92947445        2.07989609       -0.18239615
          57
  -94.7986362189000       2.163749322772770E-006 !mtd2
 RU         0.19684931        0.05008415        0.01511683
 O          2.51115293        1.70058082        1.63181127
 O          4.68346564        0.38022365        1.24236800
 O         -0.55842514       -0.27253825       -1.86982893
 O          0.20123098        2.07093525       -0.37244551
 O          2.03402550       -0.23556494       -0.85780951
 O          0.23555344       -1.95092631        0.48534424
 C          1.93688325        0.53023261        1.90682102
 C          4.07117913       -0.65024084        1.57091153
 C         -0.72840980       -1.43533189       -2.31652374
 C          1.16070961        2.63285537       -0.95900357
 C          2.66779676        0.68719670       -1.41546065
 C         -0.05785998       -2.82609394       -0.34958621
 C          0.53726844        0.52465566        2.16604908
 C          2.70568794       -0.64062723        1.97904443
 C          4.74626649       -1.99772961        1.52202331
 C         -1.25830178       -1.50444753       -3.73970220
 C         -0.51662397       -2.64975471       -1.66952053
 C          1.04193692        4.13690873       -1.11822085
 C          2.31585403        2.04488503       -1.48295779
 C          3.99247102        0.29223773       -2.03386734
 C          0.09837618       -4.26505320        0.10948212
 H          0.09878261        1.50027899        2.37913523
 H          0.14841471       -0.31095254        2.74159662
 H          3.46702572        1.50366435        1.40045736
 H          2.21521920       -1.56741199        2.22806265
 H          4.23192090       -2.62852819        0.79946092
 H          5.78701880       -1.88414576        1.22965100
 H          4.68715342       -2.47800920        2.49633111
 H         -2.21625769       -2.01911504       -3.75379145
 H         -1.38033685       -0.49804646       -4.13256133
 H         -0.55866346       -2.05389852       -4.36476729
 H         -0.72547054       -3.54446828       -2.23669021
 H          1.07404448        4.40490059       -2.17165886
 H          0.10906077        4.48669700       -0.68248364
 H          1.87463819        4.61906605       -0.61227028
 H          3.01555555        2.70525437       -1.97194826
 H          4.20204145        0.87257381       -2.92692115
 H          4.77283785        0.48020061       -1.29639048
 H          3.98721734       -0.76983908       -2.26705301
 H         -0.85611918       -4.77989904        0.03508747
 H          0.81959143       -4.77889352       -0.52164449
 H          0.44009131       -4.28175275        1.14070910
 N         -2.46174375       -0.75824648        0.96005498
 N         -2.42618565        1.24715959        0.17001012
 N         -1.72316534        0.17454016        0.53957887
 C         -3.75373870       -0.32799332        0.89115835
 C         -3.74372526        0.99218822        0.37090754
 C         -4.95660915       -0.94823022        1.22836740
 C         -4.91650402        1.71199429        0.17737155
 C         -6.11013482       -0.22568626        1.03272312
 C         -6.09081132        1.07823534        0.51719453
 H         -4.96395889       -1.95034480        1.62366257
 H         -4.90283918        2.71419567       -0.22068825
 H         -7.06300205       -0.66812164        1.28067390
 H         -7.02782086        1.59738653        0.38373313
 H         -1.93722532        2.05833164       -0.19744213
          57
  -94.7986326362000       2.155561658212093E-006 !mtd2
 RU         0.19726962        0.04858560        0.00901643
 O          2.51139112        1.69908842        1.63518350
 O          4.68683261        0.38084388        1.25802905
 O         -0.55702628       -0.27101131       -1.87683984
 O          0.21116246        2.06927352       -0.37915370
 O          2.03506434       -0.24567641       -0.85965261
 O          0.22444034       -1.95230453        0.48052761
 C          1.93614074        0.52822546        1.90548406
 C          4.07345821       -0.65043848        1.58181069
 C         -0.73734399       -1.43305180       -2.32161657
 C          1.17599906        2.62712142       -0.96071891
 C          2.67491218        0.67445807       -1.41454147
 C         -0.07987331       -2.82614860       -0.35186919
 C          0.53557938        0.52226157        2.16009910
 C          2.70469236       -0.64260535        1.97901319
 C          4.75125008       -1.99678524        1.53955986
 C         -1.26603765       -1.49982105       -3.74535488
 C         -0.53842342       -2.64804933       -1.67169480
 C          1.06584610        4.13202556       -1.11810649
 C          2.33019331        2.03402411       -1.48115973
 C          3.99876955        0.27380365       -2.03130011
 C          0.06200668       -4.26560968        0.11022186
 H          0.09685720        1.49773271        2.37344565
 H          0.14491720       -0.31396069        2.73353961
 H          3.46874502        1.50303812        1.40914212
 H          2.21290435       -1.57006286        2.22290076
 H          4.68523667       -2.47604505        2.51393803
 H          4.24395417       -2.62946960        0.81370724
 H          5.79413239       -1.88155913        1.25555750
 H         -2.23004294       -2.00310997       -3.75941211
 H         -1.37559525       -0.49314639       -4.14119479
 H         -0.57214756       -2.05929823       -4.36790649
 H         -0.75677529       -3.54186059       -2.23669614
 H          0.13332363        4.48603094       -0.68508323
 H          1.89931389        4.60888225       -0.60841499
 H          1.10320298        4.40151690       -2.17099706
 H          3.03509336        2.69132101       -1.96684243
 H          4.78121855        0.47169346       -1.29879854
 H          3.99393686       -0.79087198       -2.25223501
 H          4.20479254        0.84379411       -2.93187916
 H         -0.89683483       -4.77203503        0.03417816
 H          0.78033513       -4.78698524       -0.51802775
 H          0.40096768       -4.28339644        1.14233065
 N         -2.45842754       -0.74523200        0.97171346
 N         -2.42656893        1.24742496        0.14988688
 N         -1.72188824        0.18050514        0.53258835
 C         -3.75061572       -0.31556491        0.90335880
 C         -3.74315069        0.99628627        0.36243950
 C         -4.95140828       -0.92990129        1.25818421
 C         -4.91692298        1.71352487        0.16550393
 C         -6.10589399       -0.20978163        1.05924720
 C         -6.08925167        1.08587147        0.52325980
 H         -4.95644778       -1.92577263        1.66901117
 H         -4.90573990        2.70944609       -0.24811704
 H         -7.05725607       -0.64768757        1.32065940
 H         -7.02681236        1.60363878        0.38828529
 H         -1.93974115        2.05356051       -0.23090121
          57
  -94.7986274567000       2.143779514821179E-006 !mtd2
 RU         0.19931489        0.04392887        0.01243384
 O          2.51278129        1.71010071        1.63027369
 O          4.69106939        0.40007181        1.24116971
 O         -0.56277453       -0.28421072       -1.86883845
 O          0.21833351        2.06254978       -0.38603616
 O          2.03296860       -0.26022097       -0.86171734
 O          0.21938545       -1.95422608        0.49596435
 C          1.94305130        0.53686033        1.90204584
 C          4.08238010       -0.63402031        1.56475438
 C         -0.75421584       -1.44809283       -2.30422639
 C          1.18477940        2.61567927       -0.96958071
 C          2.67538837        0.65611008       -1.42002536
 C         -0.09721714       -2.83183077       -0.32787544
 C          0.54338219        0.52544016        2.16121866
 C          2.71621482       -0.63119753        1.97122635
 C          4.76278556       -1.97858006        1.51091768
 C         -1.29027830       -1.52116650       -3.72488975
 C         -0.56160716       -2.65982252       -1.64643523
 C          1.07937694        4.12043768       -1.13113670
 C          2.33632214        2.01695893       -1.48918451
 C          3.99645244        0.24904521       -2.03855360
 C          0.03424244       -4.26881652        0.14482053
 H          0.10138584        1.49941410        2.37442077
 H          0.15756945       -0.31155516        2.73680431
 H          3.46967194        1.51805754        1.39923532
 H          2.22886691       -1.56079829        2.21606867
 H          4.24626885       -2.61187396        0.79215855
 H          5.80109726       -1.86033925        1.21176017
 H          4.71261082       -2.45884859        2.48574215
 H         -2.25532985       -2.02256306       -3.73159475
 H         -1.39952326       -0.51637162       -4.12556408
 H         -0.60056146       -2.08532778       -4.34789079
 H         -0.79035539       -3.55598505       -2.20353522
 H          1.11539613        4.38671279       -2.18489565
 H          0.14895348        4.47875013       -0.69711781
 H          1.91552387        4.59592489       -0.62455428
 H          3.04349063        2.67024389       -1.97695992
 H          4.20029263        0.81294381       -2.94343772
 H          4.78169412        0.45081818       -1.31015891
 H          3.98916244       -0.81696818       -2.25268996
 H          0.73616465       -4.80518319       -0.48923287
 H          0.38793059       -4.28176077        1.17205099
 H         -0.93220911       -4.76322745        0.08774651
 N         -2.46038406       -0.73159479        0.98712552
 N         -2.41937977        1.24997510        0.13919082
 N         -1.71937225        0.18594129        0.53821913
 C         -3.75090868       -0.29855965        0.90897270
 C         -3.73732117        1.00608262        0.35093502
 C         -4.95512519       -0.90421615        1.26725515
 C         -4.90799867        1.72429025        0.13945305
 C         -6.10648726       -0.18317851        1.05402191
 C         -6.08371690        1.10510929        0.50070028
 H         -4.96513675       -1.89452768        1.69123812
 H         -4.89181216        2.71447035       -0.28757877
 H         -7.06029153       -0.61462223        1.31730647
 H         -7.01913270        1.62378573        0.35474000
 H         -1.92794468        2.05027151       -0.24822074
          57
  -94.7983508361000       1.599757263958734E-006 !mtd4
 RU         0.58437196        0.21660322       -0.06592804
 O          0.01336095       -3.28634338       -0.65548532
 O          2.41810907       -2.26427103       -0.91877361
 O          0.35257024        1.52585521        1.50124335
 O          0.73919964       -1.32469461        1.28720375
 O          2.59410733        0.62887637        0.01607537
 O          0.44714457        1.69979084       -1.48271095
 C         -0.39818677       -2.32836354       -1.50953146
 C          1.93147682       -1.41257310       -1.67214614
 C          0.28834311        2.76562267        1.32117843
 C          1.83425570       -1.66918600        1.79136009
 C          3.37916425        0.02539832        0.77541359
 C          0.36146825        2.90401885       -1.17045939
 C         -1.63647880       -2.41587218       -2.05295965
 C          0.49130846       -1.21923460       -1.82269439
 C          2.79683738       -0.59908854       -2.60798296
 C          0.16809233        3.59519771        2.58912101
 C          0.29023981        3.46497243        0.11587705
 C          1.79708807       -2.88646101        2.69357238
 C          3.08751302       -1.06661108        1.61154952
 C          4.81912671        0.50034152        0.76657647
 C          0.33268462        3.88680030       -2.32714548
 H         -2.28478588       -3.23679388       -1.80523429
 H         -2.00069559       -1.66129764       -2.72348533
 H          0.97566506       -3.13750434       -0.48425683
 H          0.17975405       -0.61568618       -2.67566397
 H          2.49128872        0.44690308       -2.58681161
 H          3.84305937       -0.69137458       -2.32555873
 H          2.66207509       -0.98121621       -3.61976881
 H          0.99629984        4.29718382        2.64841357
 H         -0.76367354        4.15569008        2.57545886
 H          0.18475236        2.94003610        3.45655703
 H          0.21553342        4.54018098        0.17722038
 H          2.45133830       -3.65422579        2.28761657
 H          2.14656442       -2.62376017        3.68925624
 H          0.78359139       -3.27520642        2.75472199
 H          3.91508163       -1.49785592        2.15427743
 H          4.91665798        1.35848497        0.10616379
 H          5.12742307        0.77714196        1.77198498
 H          5.46405513       -0.30258732        0.41636593
 H          1.16406868        4.58268477       -2.24474863
 H          0.40261609        3.34501648       -3.26649629
 H         -0.59604989        4.45126799       -2.30314013
 N         -2.22334205        0.79158289       -0.54187399
 N         -1.97248763       -0.94297144        0.71271184
 N         -1.38704592        0.00596827       -0.01755540
 C         -3.46849277        0.37568146       -0.17414952
 C         -3.31588402       -0.76854631        0.65032422
 C         -4.73770628        0.87058091       -0.47294320
 C         -4.41026613       -1.43659196        1.18579459
 C         -5.81280188        0.20042314        0.06181195
 C         -5.65257917       -0.93098280        0.87460983
 H         -4.85385153        1.74024631       -1.09820350
 H         -4.28722247       -2.30684064        1.81050964
 H         -6.81316523        0.54899233       -0.14583819
 H         -6.53331052       -1.41742519        1.26586949
 H         -1.40208125       -1.64174473        1.17912724
          57
  -94.7983496927000       1.597822824200196E-006 !mtd4
 RU         0.58288903        0.21483953       -0.06600201
 O          0.00484264       -3.28899104       -0.65688420
 O          2.40986568       -2.26976771       -0.92476903
 O          0.35904886        1.52445789        1.50201195
 O          0.73252914       -1.32857105        1.28534055
 O          2.59421457        0.61936920        0.01571129
 O          0.45193656        1.69937606       -1.48191837
 C         -0.40832961       -2.32821698       -1.50676425
 C          1.92264606       -1.41656245       -1.67605372
 C          0.30926155        2.76503598        1.32285988
 C          1.82657215       -1.67789214        1.78855945
 C          3.37686753        0.01339671        0.77548529
 C          0.38014999        2.90429165       -1.16881972
 C         -1.64955605       -2.41148103       -2.04436231
 C          0.48237989       -1.22080726       -1.82253819
 C          2.78685619       -0.60336002       -2.61320641
 C          0.20068454        3.59504143        2.59157908
 C          0.31777847        3.46517485        0.11803096
 C          1.78515635       -2.89635374        2.68898153
 C          3.08162195       -1.07882957        1.61011940
 C          4.81792892        0.48494061        0.76884382
 C          0.36058596        3.88800183       -2.32490014
 H         -2.29892629       -3.23100035       -1.79479771
 H         -2.01490842       -1.65477989       -2.71189470
 H          0.96788220       -3.14194021       -0.48827407
 H          0.16925738       -0.61610542       -2.67410768
 H          2.64760928       -0.98277618       -3.62540079
 H          2.48402438        0.44336887       -2.58864631
 H          3.83379235       -0.69890269       -2.33452273
 H          1.03971886        4.28397550        2.65205788
 H         -0.72218139        4.17000438        2.57794587
 H          0.20681546        2.93884749        3.45837685
 H          0.25607083        4.54115969        0.18024533
 H          2.44787981       -3.66074749        2.29063242
 H          2.12152772       -2.63221477        3.68888383
 H          0.77280790       -3.28979370        2.73832640
 H          3.90767326       -1.51310477        2.15273658
 H          5.12489379        0.76155070        1.77471101
 H          5.46172026       -0.31954171        0.42020348
 H          4.91856356        1.34260377        0.10827860
 H          0.41268535        3.34537143       -3.26493150
 H         -0.55638720        4.47093495       -2.29332791
 H          1.20641124        4.56711073       -2.24886515
 N         -2.22377746        0.79561581       -0.54690350
 N         -1.97704861       -0.93127191        0.71893643
 N         -1.38933907        0.01197428       -0.01686693
 C         -3.46997480        0.38442521       -0.17730297
 C         -3.32006712       -0.75482974        0.65451727
 C         -4.73807601        0.87966730       -0.48017145
 C         -4.41604997       -1.41749185        1.19340545
 C         -5.81479213        0.21477126        0.05794786
 C         -5.65722466       -0.91170789        0.87803421
 H         -4.85217048        1.74551871       -1.11103861
 H         -4.29507054       -2.28400732        1.82369148
 H         -6.81437790        0.56389835       -0.15251741
 H         -6.53910974       -1.39409224        1.27172995
 H         -1.40802373       -1.62821844        1.18980586
          57
  -94.7983496339000       1.597723407794187E-006 !mtd11
 RU         0.58475752        0.21757783       -0.06800195
 O          0.03885363       -3.28775770       -0.65536866
 O          2.44021374       -2.25323544       -0.90380063
 O          0.33177353        1.52648072        1.49616812
 O          0.74654754       -1.32075119        1.28766020
 O          2.59012887        0.64855269        0.02353635
 O          0.44083046        1.69740062       -1.48765755
 C         -0.37116757       -2.33459339       -1.51583417
 C          1.95427672       -1.40571641       -1.66224500
 C          0.24864971        2.76470074        1.31369286
 C          1.84204898       -1.65402371        1.79811473
 C          3.37635606        0.05436029        0.78902194
 C          0.33658146        2.90074635       -1.17762244
 C         -1.60416597       -2.43107473       -2.06941399
 C          0.51415080       -1.22064051       -1.82366646
 C          2.82189032       -0.58942503       -2.59353345
 C          0.10578023        3.59405072        2.57943611
 C          0.24820051        3.46230278        0.10735099
 C          1.81195203       -2.87101554        2.70096192
 C          3.09043614       -1.03926371        1.62495957
 C          4.81142729        0.54404469        0.78862280
 C          0.30304149        3.88166803       -2.33576020
 H         -2.24944235       -3.25546879       -1.82533857
 H         -1.96728785       -1.68042084       -2.74489353
 H          0.99904728       -3.13331393       -0.47743836
 H          0.20582070       -0.62065863       -2.68034605
 H          2.69691035       -0.97468823       -3.60540136
 H          2.51027642        0.45484278       -2.57710163
 H          3.86648421       -0.67514881       -2.30310747
 H         -0.83491870        4.13916983        2.55803061
 H          0.12666891        2.94047181        3.44797366
 H          0.92192464        4.30956974        2.64376615
 H          0.15665769        4.53632503        0.16658623
 H          0.80159180       -3.26835345        2.75855036
 H          2.47428102       -3.63329166        2.29772273
 H          2.15549764       -2.60486250        3.69777822
 H          3.91894155       -1.46156549        2.17327203
 H          4.90453604        1.40148981        0.12666512
 H          5.10990764        0.82667272        1.79538045
 H          5.46710870       -0.25298101        0.44498098
 H          1.12397936        4.58921298       -2.24800479
 H          0.38760869        3.33981439       -3.27387033
 H         -0.63365810        4.43309913       -2.31944583
 N         -2.22343408        0.78574446       -0.53454438
 N         -1.96780471       -0.96837370        0.69159569
 N         -1.38510379       -0.00802097       -0.02586059
 C         -3.46717931        0.36417437       -0.16858687
 C         -3.31143293       -0.79276129        0.63733798
 C         -4.73745988        0.86423338       -0.45399460
 C         -4.40376983       -1.46879422        1.16694760
 C         -5.81048387        0.18632650        0.07511482
 C         -5.64720276       -0.95786269        0.86922631
 H         -4.85594362        1.74369017       -1.06495957
 H         -4.27833192       -2.34869616        1.77750877
 H         -6.81157873        0.53863192       -0.12244190
 H         -6.52642243       -1.44986623        1.25690605
 H         -1.39630140       -1.67345929        1.14687766
          57
  -94.7983490084000       1.596666223177093E-006 !mtd11
 RU         0.58436211        0.21663265       -0.06992430
 O          0.04717129       -3.28937616       -0.65747874
 O          2.44644432       -2.24928567       -0.90165134
 O          0.32689133        1.52427434        1.49456067
 O          0.74578103       -1.32063054        1.28700030
 O          2.58873279        0.65132633        0.02580892
 O          0.44022104        1.69670152       -1.48929049
 C         -0.36359046       -2.33737549       -1.51876702
 C          1.95997684       -1.40331415       -1.66145040
 C          0.24308541        2.76251379        1.31250889
 C          1.84020397       -1.64954354        1.80260926
 C          3.37390080        0.05998623        0.79457576
 C          0.33344445        2.89967669       -1.17873742
 C         -1.59556386       -2.43654608       -2.07422519
 C          0.51968154       -1.22149483       -1.82544901
 C          2.82734608       -0.58528378       -2.59144652
 C          0.09844651        3.59114564        2.57849656
 C          0.24298362        3.46053074        0.10641662
 C          1.80969009       -2.86364063        2.70932637
 C          3.08769344       -1.03234555        1.63205541
 C          4.80805880        0.55235324        0.79715188
 C          0.29903923        3.88104872       -2.33644193
 H         -2.23957134       -3.26214153       -1.83087357
 H         -1.95922271       -1.68668143       -2.75029517
 H          1.00664244       -3.13245252       -0.47765374
 H          0.21148843       -0.62245338       -2.68282888
 H          2.70414041       -0.97029092       -3.60361482
 H          2.51398856        0.45847075       -2.57495367
 H          3.87173967       -0.66937573       -2.29983879
 H          0.91379770        4.30748185        2.64361045
 H         -0.84280916        4.13528008        2.55679555
 H          0.11953737        2.93720280        3.44676399
 H          0.14995956        4.53440353        0.16600992
 H          0.79959382       -3.26156226        2.76669806
 H          2.47312521       -3.62673397        2.30953943
 H          2.15160786       -2.59408225        3.70574816
 H          3.91530027       -1.45128835        2.18429136
 H          4.90058309        1.41104954        0.13674453
 H          5.10479551        0.83362628        1.80476443
 H          5.46549152       -0.24294250        0.45285009
 H          1.11791648        4.59073082       -2.24713550
 H          0.38638540        3.33989015       -3.27469428
 H         -0.63915390        4.42992944       -2.32121297
 N         -2.22396805        0.78220319       -0.53835900
 N         -1.96758022       -0.97182452        0.68770108
 N         -1.38533242       -0.01181172       -0.03053143
 C         -3.46740178        0.36160868       -0.17027747
 C         -3.31115030       -0.79520516        0.63575027
 C         -4.73779285        0.86263380       -0.45342270
 C         -4.40306964       -1.46988034        1.16791437
 C         -5.81041531        0.18606673        0.07824982
 C         -5.64662043       -0.95777146        0.87270215
 H         -4.85676572        1.74181157       -1.06467200
 H         -4.27734668       -2.34955712        1.77872549
 H         -6.81152545        0.53934202       -0.11744867
 H         -6.52545927       -1.44871532        1.26258183
 H         -1.39571813       -1.67650577        1.14314629
          57
  -94.7983481607000       1.595234605063414E-006 !mtd4
 RU         0.58444593        0.21616321       -0.06307139
 O         -0.01951351       -3.28324081       -0.65380031
 O          2.39067058       -2.27917021       -0.93442086
 O          0.37583613        1.52570442        1.50713143
 O          0.73237534       -1.32895833        1.28652026
 O          2.59886826        0.60723215        0.00719318
 O          0.45472738        1.70285479       -1.47686390
 C         -0.43089306       -2.31955822       -1.50119595
 C          1.90464464       -1.42219606       -1.68223628
 C          0.33128582        2.76675320        1.32943930
 C          1.82739783       -1.68756517        1.78110431
 C          3.38305750       -0.00699181        0.75868598
 C          0.38964658        2.90778115       -1.16240967
 C         -1.67487411       -2.39548148       -2.03354050
 C          0.46492024       -1.21735090       -1.82062570
 C          2.76874508       -0.61330687       -2.62321549
 C          0.23458683        3.59616042        2.59950006
 C          0.33632951        3.46787775        0.12522598
 C          1.78321669       -2.90702870        2.68003309
 C          3.08580809       -1.09840296        1.59369355
 C          4.82786807        0.45263963        0.74076083
 C          0.36790382        3.89260578       -2.31751550
 H         -2.32771136       -3.21145489       -1.78139396
 H         -2.03898658       -1.63637171       -2.69899632
 H          0.94524999       -3.14242960       -0.49005969
 H          0.15077016       -0.60955092       -2.66958540
 H          2.62242765       -0.99164179       -3.63481795
 H          2.47183732        0.43506629       -2.59683977
 H          3.81649805       -0.71478513       -2.34975496
 H          1.07900515        4.27878511        2.65681685
 H         -0.68399440        4.17802176        2.59075813
 H          0.23996616        2.93902900        3.46558401
 H          0.27994445        4.54408209        0.18863034
 H          2.43722098       -3.67578074        2.27573921
 H          2.12884135       -2.64703378        3.67785788
 H          0.76834890       -3.29298119        2.73611602
 H          3.91266555       -1.54052439        2.12867172
 H          4.93075685        1.30831652        0.07797853
 H          5.14437037        0.72857650        1.74387901
 H          5.46247031       -0.35777847        0.38906611
 H         -0.54683259        4.47875127       -2.28089158
 H          1.21647839        4.56865038       -2.24509874
 H          0.41334924        3.35061673       -3.25824229
 N         -2.22298916        0.79684971       -0.55144016
 N         -1.97693776       -0.91136614        0.73965352
 N         -1.38872277        0.02286152       -0.00712691
 C         -3.46960945        0.38738426       -0.18141458
 C         -3.32015694       -0.73986873        0.66671620
 C         -4.73779813        0.87427798       -0.49725936
 C         -4.41662467       -1.39843178        1.20959481
 C         -5.81500219        0.21334144        0.04469634
 C         -5.65785069       -0.90118295        0.88107773
 H         -4.85162122        1.73081294       -1.14079131
 H         -4.29595241       -2.25560717        1.85257978
 H         -6.81466440        0.55599419       -0.17579280
 H         -6.54011302       -1.38079223        1.27727973
 H         -1.40771837       -1.60192745        1.21973791
          57
  -94.7983478460000       1.594703458179250E-006 !mtd4
 RU         0.58441151        0.21476379       -0.06413247
 O         -0.02742513       -3.28217396       -0.65441294
 O          2.38648059       -2.28591907       -0.93069283
 O          0.37666341        1.52516499        1.50547571
 O          0.73329760       -1.32947490        1.28635402
 O          2.59858297        0.60720260        0.00500494
 O          0.45459037        1.70057544       -1.47882370
 C         -0.43448006       -2.31723202       -1.50231687
 C          1.90460583       -1.42850204       -1.68065289
 C          0.33386998        2.76619961        1.32710358
 C          1.82855536       -1.68565582        1.78216904
 C          3.38248651       -0.00336394        0.75984430
 C          0.39148273        2.90572142       -1.16491780
 C         -1.67852282       -2.38786402       -2.03536944
 C          0.46582956       -1.21852906       -1.82138172
 C          2.77321165       -0.62421223       -2.62138949
 C          0.23778826        3.59629122        2.59676451
 C          0.33973229        3.46659972        0.12248306
 C          1.78596360       -2.90451391        2.68200519
 C          3.08600344       -1.09394105        1.59612583
 C          4.82609128        0.46018510        0.74432458
 C          0.37063487        3.88993758       -2.32056813
 H         -2.33543637       -3.20052040       -1.78309587
 H         -2.03865858       -1.62728647       -2.70132630
 H          0.93753263       -3.14400846       -0.48889344
 H          0.15521953       -0.61030202       -2.67133288
 H          2.48272401        0.42593720       -2.59406805
 H          3.82040218       -0.73231425       -2.34823471
 H          2.62427132       -1.00064168       -3.63331789
 H          1.08007646        4.28170205        2.65162808
 H         -0.68275405        4.17513420        2.58979339
 H          0.24714400        2.93976775        3.46328874
 H          0.28500446        4.54293146        0.18530669
 H          2.43866752       -3.67363411        2.27622835
 H          2.13429486       -2.64432464        3.67884054
 H          0.77112539       -3.29018597        2.74069836
 H          3.91281983       -1.53329766        2.13346890
 H          5.46361724       -0.34825554        0.39331277
 H          4.92758298        1.31636771        0.08195081
 H          5.14021550        0.73668793        1.74802653
 H          0.41589915        3.34732121       -3.26095703
 H         -0.54379748        4.47661018       -2.28445865
 H          1.21958921        4.56553681       -2.24840189
 N         -2.22255240        0.79619416       -0.55165048
 N         -1.97758032       -0.91087549        0.74132494
 N         -1.38878886        0.02186991       -0.00695166
 C         -3.46937923        0.38849477       -0.18043290
 C         -3.32064811       -0.73778021        0.66920645
 C         -4.73720526        0.87634244       -0.49644606
 C         -4.41765099       -1.39466478        1.21311680
 C         -5.81490265        0.21711552        0.04661464
 C         -5.65851586       -0.89658497        0.88433257
 H         -4.85030585        1.73224063       -1.14103009
 H         -4.29766390       -2.25129327        1.85700160
 H         -6.81431954        0.56041635       -0.17408770
 H         -6.54112835       -1.37507553        1.28112712
 H         -1.40841399       -1.60062642        1.22272876
          57
  -94.7975908773000       7.158156808137668E-007 !mtd4
 RU         0.03173424        0.33365352       -0.09570962
 O          1.21635391       -2.78829315       -0.54245554
 O          3.77117074       -2.76364610       -0.11737187
 O         -0.37149199        1.67257267        1.41112789
 O          1.16854666       -0.66735496        1.29206096
 O          1.56620136        1.59608994       -0.61344450
 O         -1.11950110        1.39547893       -1.42900879
 C          1.40158410       -1.67918787       -1.25223535
 C          3.84289072       -1.79646400       -0.89401246
 C         -0.90141329        2.78797915        1.20822260
 C          2.34586443       -0.35837080        1.54804096
 C          2.67320262        1.56964627       -0.03677994
 C         -1.53254487        2.55179978       -1.18664113
 C          0.24638441       -1.05975051       -1.81255686
 C          2.69666637       -1.18861062       -1.47904895
 C          5.18855575       -1.22612478       -1.27694681
 C         -0.97263263        3.70961098        2.41498467
 C         -1.45454330        3.26540818        0.01759122
 C          3.04418713       -1.19456431        2.60000118
 C          3.11446221        0.65645001        0.93698732
 C          3.65951165        2.65126991       -0.44343140
 C         -2.23434075        3.25224788       -2.33811268
 H         -0.62219562       -1.71156669       -1.88818113
 H          0.41484567       -0.41627529       -2.67414029
 H          2.10128511       -3.04394316       -0.15675802
 H          2.82106307       -0.33467815       -2.12617968
 H          5.15682762       -0.14100459       -1.31044066
 H          5.94620228       -1.55840939       -0.57176962
 H          5.45191540       -1.59252626       -2.26870223
 H         -0.53664885        3.21236340        3.27784004
 H         -0.42271984        4.62473561        2.20755814
 H         -2.00767924        3.96726202        2.62670691
 H         -1.87897714        4.25778662        0.03373180
 H          3.69128616       -0.58524859        3.22354357
 H          2.30142345       -1.70245878        3.20911215
 H          3.64758000       -1.94560335        2.09011762
 H          4.12613775        0.78092463        1.29456188
 H          3.26461535        3.20249454       -1.29335837
 H          3.80813756        3.33783788        0.38777918
 H          4.62115583        2.21532029       -0.70243648
 H         -3.27502015        3.43589313       -2.07977022
 H         -1.75449289        4.20678734       -2.53803782
 H         -2.18607415        2.62987633       -3.22783743
 N         -1.55186690       -0.76432599        0.52960499
 N         -2.62606338       -1.86245955        1.99247173
 N         -1.49768880       -1.21754466        1.71235334
 C         -2.75138804       -1.08457869       -0.04402510
 C         -3.47124920       -1.82068420        0.92550142
 C         -3.30399981       -0.81611760       -1.29729722
 C         -4.74902054       -2.30794037        0.67256714
 C         -4.56921503       -1.29963395       -1.53342581
 C         -5.27645305       -2.03283153       -0.56881222
 H         -2.74718159       -0.24679845       -2.02542470
 H         -5.29427212       -2.87121783        1.41326827
 H         -5.03865657       -1.11559314       -2.48772240
 H         -6.26578842       -2.39035858       -0.81144159
 H         -2.75454662       -2.30299129        2.88953462
          57
  -94.7975903778000       7.154374233035423E-007 !mtd4
 RU         0.03214809        0.33471514       -0.09661656
 O          1.20908038       -2.78850770       -0.54445398
 O          3.76330321       -2.77004324       -0.11580581
 O         -0.36916536        1.67297252        1.41130810
 O          1.17018097       -0.66617745        1.29024989
 O          1.56628048        1.59689617       -0.61595861
 O         -1.12048291        1.39738728       -1.42803192
 C          1.39798724       -1.67964119       -1.25358969
 C          3.83839196       -1.80243754       -0.89159926
 C         -0.89917695        2.78857534        1.20969415
 C          2.34735698       -0.35638174        1.54607589
 C          2.67364083        1.57077480       -0.03999145
 C         -1.53279696        2.55374330       -1.18464917
 C          0.24497258       -1.05699550       -1.81489649
 C          2.69452863       -1.19204401       -1.47856255
 C          5.18585074       -1.23389734       -1.27093575
 C         -0.96938396        3.70923934        2.41721850
 C         -1.45333689        3.26676983        0.01985548
 C          3.04582791       -1.19165052        2.59867640
 C          3.11537252        0.65844056        0.93437671
 C          3.66040935        2.65105801       -0.44916021
 C         -2.23484579        3.25544124       -2.33521512
 H         -0.62510729       -1.70660429       -1.89213955
 H          0.41603088       -0.41319582       -2.67572507
 H          2.09286218       -3.04649132       -0.15767762
 H          2.82191258       -0.33816204       -2.12517621
 H          5.15731822       -0.14854632       -1.29665009
 H          5.94234288       -1.57313311       -0.56797643
 H          5.44812166       -1.59387886       -2.26520093
 H         -2.00375907        3.97089446        2.62721604
 H         -0.53684281        3.20955190        3.28039851
 H         -0.41535517        4.62231103        2.21162611
 H         -1.87749263        4.25925424        0.03685225
 H          3.69992325       -0.58362265        3.21609067
 H          2.30310695       -1.69230250        3.21380604
 H          3.64181235       -1.94890678        2.08920598
 H          4.12713024        0.78356470        1.29151026
 H          3.25997626        3.20868631       -1.29225997
 H          3.82023478        3.33189727        0.38456359
 H          4.61755135        2.21245711       -0.72022653
 H         -1.74969375        4.20646890       -2.53921536
 H         -2.19344113        2.63074805       -3.22365542
 H         -3.27336755        3.44629636       -2.07359176
 N         -1.55062793       -0.76377326        0.52966220
 N         -2.62272649       -1.86380618        1.99262075
 N         -1.49507823       -1.21789293        1.71200250
 C         -2.75046616       -1.08435251       -0.04312356
 C         -3.46891778       -1.82174991        0.92646356
 C         -3.30447567       -0.81525296       -1.29564573
 C         -4.74647588       -2.30993187        0.67424907
 C         -4.56944506       -1.29973337       -1.53108985
 C         -5.27520433       -2.03435183       -0.56647023
 H         -2.74889414       -0.24471419       -2.02376137
 H         -5.29058135       -2.87424998        1.41499714
 H         -5.03993228       -1.11519590       -2.48477469
 H         -6.26443446       -2.39254945       -0.80853572
 H         -2.75014408       -2.30488640        2.88956540
          57
  -94.7975897931000       7.149949001051461E-007 !mtd4
 RU         0.03186580        0.33557398       -0.09544804
 O          1.21305129       -2.78595519       -0.54581818
 O          3.76711020       -2.76764623       -0.11838930
 O         -0.37415793        1.67208077        1.41278655
 O          1.17010312       -0.66523595        1.29132145
 O          1.56511386        1.60005337       -0.61182191
 O         -1.11948820        1.39795414       -1.42819253
 C          1.40116568       -1.67616320       -1.25373827
 C          3.84173836       -1.79951784       -0.89357359
 C         -0.90710169        2.78635329        1.21146593
 C          2.34761669       -0.35639193        1.54656847
 C          2.67294436        1.57297189       -0.03682126
 C         -1.53387888        2.55356956       -1.18480961
 C          0.24788922       -1.05401761       -1.81493243
 C          2.69749846       -1.18774055       -1.47828068
 C          5.18896975       -1.23117175       -1.27410077
 C         -0.98210294        3.70546795        2.41989667
 C         -1.45947890        3.26492918        0.02095072
 C          3.04641797       -1.19254774        2.59824765
 C          3.11567245        0.65864315        0.93522957
 C          3.65920931        2.65424866       -0.44459870
 C         -2.23301917        3.25569607       -2.33687303
 H         -0.62175154       -1.70413097       -1.89320257
 H          0.41875284       -0.40908404       -2.67494703
 H          2.09735147       -3.04394510       -0.15987865
 H          2.82467389       -0.33310735       -2.12393832
 H          5.16419992       -0.14545968       -1.28463012
 H          5.94863362       -1.58243829       -0.58058147
 H          5.44337505       -1.57801259       -2.27500791
 H         -0.41999338        4.61500910        2.22040293
 H         -2.01635368        3.97399268        2.62138675
 H         -0.55996529        3.20178540        3.28589358
 H         -1.88577338        4.25648425        0.03822919
 H          3.69778260       -0.58423833        3.21829784
 H          2.30385550       -1.69645271        3.21089701
 H          3.64536864       -1.94699199        2.08814772
 H          4.12786273        0.78273835        1.29151086
 H          3.25783875        3.21378682       -1.28597422
 H          3.81979264        3.33314186        0.39056467
 H          4.61613476        2.21646385       -0.71771636
 H         -1.74794930        4.20727695       -2.53848665
 H         -2.18820188        2.63184132       -3.22574966
 H         -3.27252684        3.44550001       -2.07843814
 N         -1.55002198       -0.76611298        0.52853900
 N         -2.61928543       -1.87312165        1.98824537
 N         -1.49272788       -1.22477696        1.70902113
 C         -2.75004223       -1.08587985       -0.04429095
 C         -3.46663144       -1.82791787        0.92311942
 C         -3.30560766       -0.81246750       -1.29517166
 C         -4.74390930       -2.31648282        0.67029975
 C         -4.57041574       -1.29710777       -1.53109227
 C         -5.27432288       -2.03634824       -0.56867921
 H         -2.75113585       -0.23889836       -2.02175181
 H         -5.28662188       -2.88440550        1.40930908
 H         -5.04214741       -1.10924671       -2.48351361
 H         -6.26348680       -2.39450987       -0.81106663
 H         -2.74545974       -2.31819520        2.88338878
          57
  -94.7975887596000       7.142133773920254E-007 !mtd4
 RU         0.03276290        0.33603433       -0.09630381
 O          1.22025023       -2.78415512       -0.54203983
 O          3.77483237       -2.76344194       -0.11431185
 O         -0.37748457        1.67373959        1.40971136
 O          1.17285387       -0.66035661        1.29209384
 O          1.56342450        1.60283298       -0.61454436
 O         -1.12292058        1.39197452       -1.43041742
 C          1.40776875       -1.67489589       -1.25107847
 C          3.84847575       -1.79591791       -0.89016321
 C         -0.91736361        2.78449609        1.20759715
 C          2.34973841       -0.34877811        1.54695484
 C          2.67110932        1.57902570       -0.03924116
 C         -1.54680439        2.54420454       -1.18717595
 C          0.25393181       -1.05510361       -1.81380576
 C          2.70362105       -1.18526102       -1.47520367
 C          5.19487434       -1.22607744       -1.27149176
 C         -0.99605807        3.70496319        2.41478171
 C         -1.47560242        3.25749687        0.01758206
 C          3.05047013       -1.18265080        2.59917416
 C          3.11554106        0.66724763        0.93448748
 C          3.65548216        2.66133233       -0.44890904
 C         -2.25545929        3.23851563       -2.33818774
 H         -0.61418063       -1.70715075       -1.89260291
 H          0.42454818       -0.41069959       -2.67425876
 H          2.10419899       -3.04121189       -0.15527072
 H          2.83034850       -0.33099144       -2.12145131
 H          5.17494121       -0.14023464       -1.25552308
 H          5.95927251       -1.59655052       -0.59334938
 H          5.43775839       -1.54933093       -2.28299871
 H         -0.55423952        3.21167740        3.27692809
 H         -0.45538224        4.62548608        2.20705377
 H         -2.03333702        3.95239085        2.62783364
 H         -1.90939867        4.24579221        0.03461389
 H          3.69935124       -0.57218661        3.21969214
 H          2.30908807       -1.68892453        3.21128742
 H          3.65231499       -1.93519652        2.08971338
 H          4.12733008        0.79424877        1.29095329
 H          3.82888590        3.33249734        0.38981212
 H          4.60741649        2.22259886       -0.73774451
 H          3.24605637        3.22879674       -1.28101164
 H         -2.19179273        2.62197168       -3.23103159
 H         -3.30067762        3.40094039       -2.08360392
 H         -1.79284657        4.20303794       -2.53050312
 N         -1.54720320       -0.76749269        0.52880797
 N         -2.61806832       -1.86728092        1.99288752
 N         -1.49133450       -1.21997647        1.71176122
 C         -2.74637084       -1.09071085       -0.04394100
 C         -3.46399358       -1.82791601        0.92642558
 C         -3.30044651       -0.82418344       -1.29698924
 C         -4.74086067       -2.31810081        0.67462004
 C         -4.56480848       -1.31048145       -1.53195826
 C         -5.26980594       -2.04469348       -0.56648680
 H         -2.74540090       -0.25421564       -2.02594591
 H         -5.28440196       -2.88208318        1.41603824
 H         -5.03529151       -1.12792147       -2.48602905
 H         -6.25857437       -2.40438702       -0.80820762
 H         -2.74507890       -2.30738344        2.89037004
          57
  -94.7975880499000       7.136772038736420E-007 !mtd4
 RU         0.03081806        0.33808011       -0.09524927
 O          1.18657432       -2.78931577       -0.55004648
 O          3.74083455       -2.78790273       -0.12137145
 O         -0.36037718        1.67675253        1.41497287
 O          1.16711747       -0.66946439        1.28822020
 O          1.56986885        1.59360728       -0.61623663
 O         -1.11946850        1.40840561       -1.42253846
 C          1.38276000       -1.68065802       -1.25770488
 C          3.82229099       -1.81994974       -0.89612371
 C         -0.87689954        2.79866936        1.21339678
 C          2.34572008       -0.36451188        1.54331229
 C          2.67803224        1.56207276       -0.04198591
 C         -1.51867713        2.56936033       -1.17921659
 C          0.23390452       -1.04959003       -1.81794323
 C          2.68250426       -1.20145170       -1.48237323
 C          5.17350073       -1.25966248       -1.27441448
 C         -0.93375631        3.72115387        2.42023251
 C         -1.42744191        3.28275598        0.02422002
 C          3.04159644       -1.20331713        2.59482196
 C          3.11712048        0.64760140        0.93151463
 C          3.66900678        2.63811043       -0.45217105
 C         -2.21729883        3.27695403       -2.32822499
 H         -0.64056351       -1.69305483       -1.89699042
 H          0.40914791       -0.40465981       -2.67707640
 H          2.06872174       -3.05327022       -0.16348986
 H          2.81539949       -0.34767084       -2.12800918
 H          5.92707990       -1.60240656       -0.57001900
 H          5.43496485       -1.62272491       -2.26777260
 H          5.15140208       -0.17420715       -1.30173251
 H         -0.50535033        3.21725476        3.28301941
 H         -0.36940555        4.62742013        2.21253522
 H         -1.96451295        3.99523918        2.63211276
 H         -1.83978906        4.28019641        0.04134283
 H          3.69902916       -0.59847849        3.21182361
 H          2.29723143       -1.70085394        3.21049381
 H          3.63354943       -1.96312143        2.08448429
 H          4.12982215        0.76835940        1.28746162
 H          3.27135887        3.19569800       -1.29661159
 H          3.83017439        3.31991392        0.38052972
 H          4.62492972        2.19574839       -0.72133853
 H         -2.18643647        2.65030589       -3.21573252
 H         -3.25253798        3.48016498       -2.06294381
 H         -1.72207978        4.22200241       -2.53581248
 N         -1.55349124       -0.75891264        0.53160211
 N         -2.61623664       -1.87880072        1.98626686
 N         -1.49193408       -1.22594375        1.70858432
 C         -2.75438711       -1.07730437       -0.04014945
 C         -3.46655731       -1.82806021        0.92379379
 C         -3.31409175       -0.79598487       -1.28743005
 C         -4.74317940       -2.31824207        0.67071425
 C         -4.57820711       -1.28230865       -1.52361842
 C         -5.27756898       -2.03055158       -0.56481848
 H         -2.76300868       -0.21550531       -2.01111489
 H         -5.28237357       -2.89312835        1.40691638
 H         -5.05301661       -1.08861042       -2.47333860
 H         -6.26631311       -2.38979760       -0.80732215
 H         -2.73836280       -2.33081132        2.87849597
          57
  -94.7975208202000       6.646686481187303E-007 !mtd4
 RU         0.01314178        0.26475165       -0.25492955
 O          1.75192454       -2.55153779       -1.01419606
 O          4.13313877       -2.31866300       -0.01728758
 O         -0.86876817        1.25401329        1.31724184
 O          0.96067169       -0.87055884        1.17185295
 O          1.42333344        1.75590055       -0.18117164
 O         -0.96399406        1.44404753       -1.62753290
 C          1.88341765       -1.29803268       -1.42935831
 C          4.19742523       -1.20454048       -0.56428882
 C         -1.34158898        2.40551564        1.18035696
 C          2.02660026       -0.51640062        1.71286895
 C          2.38434528        1.72015623        0.61471699
 C         -1.43180172        2.55766456       -1.30482880
 C          0.78020386       -0.69983033       -2.10367644
 C          3.10290084       -0.62126575       -1.26200126
 C          5.48527320       -0.41493047       -0.52890270
 C         -1.71304637        3.12080588        2.46873873
 C         -1.61270217        3.07957804       -0.01325839
 C          2.62582674       -1.48808010        2.70762433
 C          2.75059248        0.66980088        1.47585395
 C          3.26481770        2.95758125        0.64807064
 C         -1.89509618        3.43483491       -2.45499741
 H          0.03856110       -1.39913001       -2.48484305
 H          1.01389529        0.13065622       -2.76840700
 H          2.57103535       -2.77883528       -0.49194394
 H          3.21293595        0.36236960       -1.69047514
 H          5.29139297        0.64648789       -0.40696190
 H          6.12014842       -0.77677103        0.27587575
 H          6.00733186       -0.56231944       -1.47387916
 H         -1.17432892        4.06334050        2.53200614
 H         -2.78041524        3.32948694        2.48510279
 H         -1.45323782        2.49562961        3.31933414
 H         -2.03168233        4.07149023        0.06550834
 H          3.05429176       -0.96847307        3.55932867
 H          1.86301106       -2.18812111        3.03779316
 H          3.41301394       -2.04600577        2.20031827
 H          3.64973869        0.81256986        2.05706300
 H          4.31309728        2.68591121        0.55439180
 H          2.98350861        3.62632054       -0.16179679
 H          3.12901628        3.47256966        1.59726581
 H         -1.79381444        2.88840836       -3.38889914
 H         -2.93112447        3.73297629       -2.31369100
 H         -1.28037328        4.33116344       -2.49500057
 N         -1.43561317       -1.14583835       -0.20878726
 N         -2.10271759       -3.13090621        0.12929284
 N         -1.05618110       -2.35192396       -0.11951918
 C         -2.78667515       -1.06202279       -0.01912880
 C         -3.23823652       -2.38342060        0.20920741
 C         -3.68161652        0.00767554       -0.02961552
 C         -4.57950282       -2.66745305        0.44135835
 C         -5.00462769       -0.28544091        0.20273802
 C         -5.44463562       -1.59677244        0.43491717
 H         -3.33685647        1.01358901       -0.21398859
 H         -4.91978593       -3.67589328        0.61591477
 H         -5.73248997        0.51165736        0.20622403
 H         -6.49594308       -1.76730624        0.61128913
 H         -1.98313466       -4.12569177        0.23684843
          57
  -94.7975115225000       6.581611859582969E-007 !mtd11
 RU         0.08931032        0.01123844       -0.13484764
 O          2.52904374       -1.59041395       -1.62159687
 O          4.70408392       -0.51566066       -0.76759886
 O         -0.87748652        0.13004295        1.67591943
 O         -0.09655187       -2.03629604       -0.11005197
 O          1.79366440       -0.03061959        1.00969942
 O          0.36583847        2.04581504       -0.24900708
 C          2.07559408       -0.35104076       -1.80849315
 C          4.21111753        0.59497446       -1.03216521
 C         -0.99938919        1.21615348        2.29188210
 C          0.70525736       -2.77197760        0.50604041
 C          2.26226978       -1.08406468        1.49765197
 C          0.06423705        2.80991084        0.68925768
 C          0.73368298       -0.19586204       -2.25466785
 C          2.92154920        0.75051225       -1.61450650
 C          4.96088515        1.86496535       -0.71278043
 C         -1.69904238        1.11883991        3.63880400
 C         -0.59155582        2.48866476        1.89118443
 C          0.45976205       -4.26461875        0.37753932
 C          1.80119549       -2.39214879        1.29704406
 C          3.50506605       -0.91243301        2.34692220
 C          0.44863954        4.26927117        0.50879673
 H          0.26301946       -1.09430216       -2.65490378
 H          0.48843086        0.73765576       -2.75253131
 H          3.45169038       -1.50268795       -1.23822568
 H          2.53274859        1.73897266       -1.79546291
 H          5.06320131        2.47198069       -1.60972591
 H          4.39819625        2.43595852        0.02340438
 H          5.94392966        1.62806726       -0.31379359
 H         -2.57284711        1.76594130        3.65340871
 H         -2.00404994        0.09062024        3.81633158
 H         -1.01941308        1.43438211        4.42691596
 H         -0.78034965        3.30024148        2.57820513
 H          0.36382975       -4.71748103        1.36128611
 H         -0.44628306       -4.43815533       -0.19763177
 H          1.30243552       -4.72233660       -0.13513906
 H          2.36010496       -3.18631619        1.76798847
 H          3.55255670       -1.65625175        3.13597520
 H          4.37135436       -1.02788639        1.69525507
 H          3.52572907        0.08875032        2.77104152
 H          1.18616777        4.54731127        1.25829566
 H          0.87086593        4.41276680       -0.48218807
 H         -0.42409347        4.90581487        0.63100005
 N         -1.74829600        0.25563062       -0.97541587
 N         -3.32151711        1.29152822       -1.95864395
 N         -2.00155906        1.20008109       -1.78823113
 C         -2.90794308       -0.33101050       -0.55738155
 C         -3.96090860        0.35326208       -1.20754868
 C         -3.16409431       -1.38767806        0.31671450
 C         -5.29175851        0.00672635       -1.00054552
 C         -4.48358830       -1.71809404        0.51483930
 C         -5.52537361       -1.03481676       -0.13097562
 H         -2.34638317       -1.89912416        0.80056825
 H         -6.09458795        0.52843547       -1.49715555
 H         -4.73508121       -2.52681412        1.18400355
 H         -6.54305310       -1.33945397        0.06216583
 H         -3.70964618        1.98614001       -2.57657521
          57
  -94.7975113662000       6.580523378259996E-007 !mtd11
 RU         0.08817398        0.01092374       -0.13356664
 O          2.52738307       -1.59407817       -1.62145627
 O          4.70439821       -0.51870951       -0.77260897
 O         -0.87724793        0.13372678        1.67768201
 O         -0.10121834       -2.03626537       -0.10613167
 O          1.79407731       -0.03304892        1.00854148
 O          0.36914599        2.04473720       -0.24979064
 C          2.07396038       -0.35480579       -1.80898823
 C          4.21087930        0.59168955       -1.03708857
 C         -0.99403820        1.22031751        2.29377595
 C          0.70009248       -2.77282526        0.50957012
 C          2.26204602       -1.08678049        1.49647709
 C          0.07286932        2.80991819        0.68925546
 C          0.73129874       -0.19976705       -2.25323560
 C          2.92034022        0.74674208       -1.61744947
 C          4.96089356        1.86208277       -0.71976929
 C         -1.69223613        1.12593154        3.64166081
 C         -0.58167897        2.49121237        1.89252736
 C          0.45141991       -4.26512119        0.38319588
 C          1.79832137       -2.39426388        1.29802033
 C          3.50665510       -0.91622818        2.34329926
 C          0.46278211        4.26772870        0.50809603
 H          0.25997333       -1.09863910       -2.65179890
 H          0.48593770        0.73305839       -2.75236835
 H          3.45093795       -1.50627792       -1.24045816
 H          2.53130274        1.73506549       -1.79863038
 H          4.39916070        2.43347082        0.01683152
 H          5.94455143        1.62569175       -0.32204219
 H          5.06181774        2.46852992       -1.61725786
 H         -1.01205348        1.44336128        4.42852055
 H         -2.56611997        1.77298698        3.65544097
 H         -1.99714037        0.09811645        3.82166849
 H         -0.76590026        3.30348110        2.57996965
 H         -0.45763805       -4.43743639       -0.18761584
 H          1.29087154       -4.72452621       -0.13330287
 H          0.35948918       -4.71723379        1.36767606
 H          2.35670052       -3.18900739        1.76862308
 H          3.52832992        0.08455505        2.76832797
 H          3.55576443       -1.66079384        3.13154153
 H          4.37158633       -1.03107597        1.68971290
 H          0.88643251        4.40898326       -0.48259439
 H         -0.40789106        4.90737298        0.62879145
 H          1.20042197        4.54385413        1.25817320
 N         -1.74943587        0.25753036       -0.97345070
 N         -3.32075986        1.29387530       -1.95921662
 N         -2.00109933        1.20174857       -1.78701397
 C         -2.90996076       -0.32831136       -0.55670923
 C         -3.96166969        0.35615070       -1.20872937
 C         -3.16797112       -1.38435120        0.31759980
 C         -5.29298512        0.01017537       -1.00379323
 C         -4.48790437       -1.71431792        0.51359026
 C         -5.52840167       -1.03104373       -0.13431343
 H         -2.35125288       -1.89565446        0.80327907
 H         -6.09479844        0.53196612       -1.50196917
 H         -4.74080916       -2.52260517        1.18274637
 H         -6.54649306       -1.33539279        0.05711660
 H         -3.70779091        1.98823446       -2.57812333
          57
  -94.7975104083000       6.573856444229154E-007 !mtd11
 RU         0.08636583        0.01086880       -0.13507692
 O          2.52122496       -1.59696501       -1.62247529
 O          4.70044323       -0.52520654       -0.77477324
 O         -0.87482440        0.13599582        1.67828330
 O         -0.10925249       -2.03569364       -0.10845629
 O          1.79333645       -0.03880666        1.00521441
 O          0.37440330        2.04377244       -0.25030817
 C          2.07024956       -0.35695584       -1.81115047
 C          4.20938904        0.58590441       -1.04087624
 C         -0.97923781        1.22131968        2.29886394
 C          0.68897886       -2.77483715        0.50811045
 C          2.25739314       -1.09398873        1.49373824
 C          0.08903731        2.80826497        0.69268973
 C          0.72779334       -0.19967145       -2.25518510
 C          2.91903244        0.74303335       -1.62102088
 C          4.96241733        1.85508277       -0.72569048
 C         -1.66885676        1.12744456        3.65117678
 C         -0.55974937        2.49039411        1.89928297
 C          0.43371606       -4.26621867        0.38392061
 C          1.78853357       -2.39985437        1.29641572
 C          3.50300841       -0.92758900        2.33987570
 C          0.48716247        4.26403904        0.51296513
 H          0.25466302       -1.09776770       -2.65335932
 H          0.48390551        0.73352360       -2.75431964
 H          3.44493490       -1.51055913       -1.24148819
 H          2.53219108        1.73196793       -1.80350540
 H          5.94428424        1.61698060       -0.32457774
 H          5.06780656        2.45780464       -1.62519417
 H          4.40059543        2.43110138        0.00719683
 H         -1.99204138        0.10395919        3.82391188
 H         -0.97566455        1.42337666        4.43516040
 H         -2.52946995        1.79149655        3.67905717
 H         -0.73335942        3.30169501        2.59061501
 H          0.33182960       -4.71470347        1.36912513
 H         -0.47210828       -4.43538452       -0.19294830
 H          1.27450618       -4.73184535       -0.12467543
 H          2.34365274       -3.19637069        1.76788619
 H          4.36718523       -1.04526655        1.68579187
 H          3.52828495        0.07317130        2.76476660
 H          3.55008169       -1.67224250        3.12815615
 H          1.23377232        4.53218419        1.25706860
 H          0.90261993        4.40591937       -0.48111366
 H         -0.37776527        4.90936097        0.64418715
 N         -1.75143789        0.26271780       -0.97255411
 N         -3.32196278        1.30106114       -1.95746922
 N         -2.00231202        1.20723407       -1.78598458
 C         -2.91250210       -0.32161866       -0.55514301
 C         -3.96367477        0.36420274       -1.20659740
 C         -3.17146262       -1.37731063        0.31931039
 C         -5.29532812        0.01990396       -1.00099821
 C         -4.49170206       -1.70566001        0.51590936
 C         -5.53165222       -1.02106277       -0.13146230
 H         -2.35522812       -1.88966306        0.80467023
 H         -6.09674100        0.54275834       -1.49869931
 H         -4.74526127       -2.51364461        1.18518641
 H         -6.55003200       -1.32413095        0.06046980
 H         -3.70832378        1.99605113       -2.57608520
          57
  -94.7975102107000       6.572481999131797E-007 !mtd11
 RU         0.08632494        0.01074270       -0.13532086
 O          2.51934906       -1.60035920       -1.62268448
 O          4.69876189       -0.52758331       -0.77653980
 O         -0.87491957        0.13733792        1.67788233
 O         -0.10644048       -2.03605592       -0.10450287
 O          1.79354672       -0.03409293        1.00477775
 O          0.37355227        2.04360598       -0.25300739
 C          2.06830553       -0.36054243       -1.81246933
 C          4.20746634        0.58321335       -1.04345798
 C         -0.97978933        1.22335524        2.29717488
 C          0.69316549       -2.77260407        0.51336340
 C          2.25895388       -1.08751521        1.49585803
 C          0.08923847        2.80868420        0.68982538
 C          0.72561744       -0.20358388       -2.25583515
 C          2.91718713        0.73965864       -1.62396442
 C          4.95999420        1.85285628       -0.72899198
 C         -1.67040871        1.13098969        3.64909145
 C         -0.55975622        2.49192950        1.89660954
 C          0.44089059       -4.26469293        0.39163155
 C          1.79209740       -2.39440314        1.30105209
 C          3.50391930       -0.91740523        2.34223736
 C          0.48822519        4.26414217        0.50934527
 H          0.25192815       -1.10219054       -2.65216605
 H          0.48158579        0.72889964       -2.75625633
 H          3.44323482       -1.51363187       -1.24226052
 H          2.53022635        1.72838133       -1.80742417
 H          5.06819364        2.45333734       -1.62967511
 H          4.39623569        2.43082598        0.00084617
 H          5.94066052        1.61536584       -0.32460480
 H         -1.98838234        0.10647028        3.82531375
 H         -0.98012901        1.43392838        4.43293090
 H         -2.53478410        1.79034576        3.67297876
 H         -0.73313617        3.30383906        2.58729583
 H          0.34113755       -4.71196913        1.37759562
 H         -0.46516238       -4.43669849       -0.18402398
 H          1.28216146       -4.72914189       -0.11726581
 H          2.34839405       -3.18913560        1.77414414
 H          4.36867615       -1.03797651        1.68947658
 H          3.52873844        0.08516968        2.76285553
 H          3.55027482       -1.65863771        3.13378510
 H          1.23362970        4.53276635        1.25446572
 H          0.90539637        4.40489630       -0.48416514
 H         -0.37666908        4.90995940        0.63840009
 N         -1.75203455        0.26083643       -0.97222479
 N         -3.32293826        1.30180081       -1.95379356
 N         -2.00319992        1.20714315       -1.78350745
 C         -2.91294427       -0.32411485       -0.55537825
 C         -3.96438319        0.36336368       -1.20466480
 C         -3.17147796       -1.38171032        0.31687167
 C         -5.29595602        0.01875659       -0.99909059
 C         -4.49164337       -1.71042897        0.51337091
 C         -5.53187572       -1.02423319       -0.13187629
 H         -2.35491384       -1.89514743        0.80053960
 H         -6.09759044        0.54286030       -1.49511659
 H         -4.74494460       -2.52022676        1.18055462
 H         -6.55016808       -1.32783559        0.05966338
 H         -3.70948605        1.99832463       -2.57057274
          57
  -94.7975097911000       6.569564342968897E-007 !mtd11
 RU         0.08882411        0.01470777       -0.13231283
 O          2.52588214       -1.60105427       -1.61836292
 O          4.70658844       -0.53264112       -0.77157709
 O         -0.87865933        0.14399910        1.67737902
 O         -0.09254572       -2.03302021       -0.09581787
 O          1.79369673       -0.01713253        1.01176319
 O          0.36051106        2.04911576       -0.26031682
 C          2.07627688       -0.36048511       -1.80633847
 C          4.21673324        0.57929439       -1.03640512
 C         -1.00475300        1.23424813        2.28515669
 C          0.71225870       -2.76390382        0.52206901
 C          2.26546274       -1.06700060        1.50426177
 C          0.05359620        2.81963699        0.67092338
 C          0.73395358       -0.20171876       -2.25063365
 C          2.92614444        0.73840741       -1.61562660
 C          4.97164259        1.84710905       -0.72056133
 C         -1.70323450        1.14432543        3.63318577
 C         -0.60215069        2.50528177        1.87468676
 C          0.47147882       -4.25769559        0.39899559
 C          1.80811533       -2.37740249        1.30993263
 C          3.50765054       -0.88847899        2.35311820
 C          0.43042538        4.27945378        0.47846541
 H          0.26040880       -1.09966444       -2.64862048
 H          0.49150365        0.73118790       -2.75108502
 H          3.44996222       -1.51603026       -1.23784544
 H          2.54009366        1.72794741       -1.79663812
 H          5.95434774        1.60727009       -0.32252911
 H          5.07506903        2.45197151       -1.61883039
 H          4.41215389        2.42170924        0.01523503
 H         -1.02066906        1.45903539        4.41917129
 H         -2.57394685        1.79552940        3.64739797
 H         -2.01230517        0.11796609        3.81446313
 H         -0.79517696        3.32152784        2.55496501
 H          1.31016247       -4.71209478       -0.12320760
 H          0.38925260       -4.70978437        1.38428280
 H         -0.44025753       -4.43598220       -0.16567173
 H          2.37006625       -3.16770273        1.78375691
 H          3.55050376       -1.62151000        3.15253662
 H          4.37469154       -1.01689178        1.70497659
 H          3.53144947        0.11834254        2.76349096
 H         -0.44689744        4.91168566        0.58984443
 H          1.16218054        4.56939835        1.22906547
 H          0.85681551        4.41599084       -0.51170506
 N         -1.74943605        0.24932548       -0.97422488
 N         -3.32576160        1.27211482       -1.96612383
 N         -2.00570378        1.18796094       -1.79279692
 C         -2.90703008       -0.34057266       -0.55503596
 C         -3.96203295        0.33489185       -1.21109065
 C         -3.15987911       -1.39343281        0.32461717
 C         -5.29158396       -0.01719991       -1.00508865
 C         -4.47812061       -1.72946082        0.52163048
 C         -5.52190444       -1.05517056       -0.13037944
 H         -2.34075907       -1.89776167        0.81352897
 H         -6.09591336        0.49768457       -1.50637414
 H         -4.72702780       -2.53548135        1.19500941
 H         -6.53845317       -1.36397182        0.06211212
 H         -3.71600021        1.96118095       -2.58891759
          57
  -94.7975092076000       6.565509173611943E-007 !mtd11
 RU         0.08521087        0.01062858       -0.13476991
 O          2.51698023       -1.60097135       -1.62361795
 O          4.69753720       -0.52870150       -0.77939673
 O         -0.87259128        0.13845757        1.68016740
 O         -0.11275247       -2.03567931       -0.10509299
 O          1.79412702       -0.03949991        1.00257067
 O          0.37621474        2.04299189       -0.25200319
 C          2.06633174       -0.36098988       -1.81345570
 C          4.20638771        0.58219604       -1.04619372
 C         -0.97057219        1.22368891        2.30192163
 C          0.68535737       -2.77473187        0.51173130
 C          2.25789005       -1.09448724        1.49188589
 C          0.09747591        2.80775954        0.69275712
 C          0.72335360       -0.20364958       -2.25573477
 C          2.91579293        0.73891045       -1.62589618
 C          4.95925805        1.85164035       -0.73174873
 C         -1.65480112        1.13126288        3.65704731
 C         -0.54779652        2.49144249        1.90162244
 C          0.42852131       -4.26603785        0.38990682
 C          1.78672076       -2.39995399        1.29767871
 C          3.50521484       -0.92796846        2.33542690
 C          0.50044441        4.26216290        0.51266950
 H          0.24906836       -1.10212107       -2.65168996
 H          0.47929623        0.72886665       -2.75603301
 H          3.44116488       -1.51451221       -1.24394220
 H          2.52906959        1.72772430       -1.80929319
 H          4.39876421        2.42610753        0.00341811
 H          5.94234935        1.61393606       -0.33337262
 H          5.06165911        2.45563722       -1.63072819
 H         -2.50981344        1.80215764        3.69122014
 H         -1.98522052        0.10984770        3.82831498
 H         -0.95537836        1.41908010        4.43855089
 H         -0.71548470        3.30284680        2.59428274
 H          1.26670733       -4.73248083       -0.12227611
 H          0.33099684       -4.71375392        1.37587955
 H         -0.47999804       -4.43511755       -0.18272820
 H          2.34145343       -3.19651349        1.76952637
 H          3.55657530       -1.67529909        3.12087346
 H          4.36780392       -1.04092793        1.67839027
 H          3.52921171        0.07135647        2.76377119
 H          1.25076141        4.52683248        1.25428435
 H          0.91287969        4.40325749       -0.48276503
 H         -0.36150960        4.91070090        0.64750441
 N         -1.75295732        0.26381462       -0.97093075
 N         -3.32183622        1.30084838       -1.95983660
 N         -2.00244822        1.20660429       -1.78680481
 C         -2.91478697       -0.31872560       -0.55323138
 C         -3.96489310        0.36617498       -1.20740037
 C         -3.17526638       -1.37203108        0.32364283
 C         -5.29695420        0.02311356       -1.00241183
 C         -4.49591229       -1.69911115        0.51967650
 C         -5.53478024       -1.01557371       -0.13056153
 H         -2.35977068       -1.88351910        0.81116788
 H         -6.09755495        0.54511688       -1.50231061
 H         -4.75070550       -2.50513015        1.19085373
 H         -6.55354726       -1.31757233        0.06100919
 H         -3.70715578        1.99459336       -2.58050629
          57
  -94.7975088899000       6.563302295910385E-007 !mtd11
 RU         0.08529844        0.01028319       -0.13475824
 O          2.51690971       -1.60037996       -1.62357352
 O          4.69742656       -0.52746318       -0.77984305
 O         -0.87278274        0.13720533        1.68010045
 O         -0.11396182       -2.03592486       -0.10656999
 O          1.79416694       -0.04179311        1.00256921
 O          0.37812973        2.04248111       -0.25010947
 C          2.06599523       -0.36054362       -1.81363778
 C          4.20611070        0.58322816       -1.04710088
 C         -0.96997439        1.22200769        2.30278065
 C          0.68341240       -2.77587911        0.51013476
 C          2.25674314       -1.09731273        1.49182890
 C          0.10055995        2.80648199        0.69559339
 C          0.72297727       -0.20343938       -2.25587258
 C          2.91530973        0.73955381       -1.62647600
 C          4.95912687        1.85297107       -0.73410988
 C         -1.65549009        1.12915350        3.65722942
 C         -0.54524768        2.48960288        1.90406286
 C          0.42506575       -4.26692138        0.38806089
 C          1.78469177       -2.40233752        1.29675456
 C          3.50374774       -0.93211700        2.33611330
 C          0.50560459        4.26052818        0.51730344
 H          0.24871442       -1.10192420       -2.65182883
 H          0.47876711        0.72911288       -2.75603815
 H          3.44119532       -1.51365010       -1.24421326
 H          2.52848463        1.72824805       -1.81027306
 H          5.94178372        1.61567435       -0.33444245
 H          5.06261783        2.45523251       -1.63413767
 H          4.39816229        2.42905049       -0.00059593
 H         -0.95492599        1.41114312        4.43986131
 H         -2.50710801        1.80425362        3.69305177
 H         -1.99098031        0.10887196        3.82542947
 H         -0.71203140        3.30049023        2.59755931
 H         -0.48011135       -4.43507589       -0.19010937
 H          1.26573156       -4.73556097       -0.11793995
 H          0.32021172       -4.71320111        1.37397365
 H          2.33853662       -3.19954069        1.76856285
 H          3.52880391        0.06740987        2.76393335
 H          3.55335936       -1.67905648        3.12204531
 H          4.36674007       -1.04666730        1.67989681
 H          0.91782714        4.40237345       -0.47811788
 H         -0.35531734        4.91016396        0.65339978
 H          1.25662718        4.52308808        1.25895273
 N         -1.75271840        0.26568383       -0.97036300
 N         -3.32100061        1.30639744       -1.95634785
 N         -2.00165249        1.21074767       -1.78375807
 C         -2.91490728       -0.31716633       -0.55404941
 C         -3.96460209        0.37013098       -1.20635235
 C         -3.17604153       -1.37266007        0.31997249
 C         -5.29686976        0.02728327       -1.00237609
 C         -4.49688708       -1.69961691        0.51493477
 C         -5.53533708       -1.01373792       -0.13348857
 H         -2.36091645       -1.88594654        0.80621539
 H         -6.09712226        0.55118450       -1.50084368
 H         -4.75213634       -2.50744536        1.18376155
 H         -6.55427414       -1.31579650        0.05707266
 H         -3.70598871        2.00198415       -2.57515212
          57
  -94.7964931216000       2.240307425214825E-007 !mtd10
 RU         0.77060685        0.01305883       -0.34341388
 O         -1.02305749        1.10819749       -2.88283781
 O         -3.42267813        0.52516406       -2.03350220
 O          1.36834515        0.15836247        1.61814205
 O          0.39118379       -1.96785500        0.06383162
 O          2.77200632       -0.33180164       -0.64822138
 O          1.20978125        1.97361500       -0.76883959
 C         -0.68269693       -0.11370402       -2.48975207
 C         -3.01701802       -0.63768404       -1.84941517
 C          2.09482683        1.11655696        1.97663386
 C          1.31825736       -2.79072221        0.25240403
 C          3.31731562       -1.40149244       -0.29468984
 C          1.92996128        2.64231185       -0.00883614
 C          0.68608758       -0.47318711       -2.52376638
 C         -1.67096206       -1.03371180       -2.07541962
 C         -3.95509105       -1.70354990       -1.33178352
 C          2.71785028        0.97706544        3.35680734
 C          2.38818717        2.29080271        1.27920982
 C          0.88117720       -4.18830540        0.66199017
 C          2.69700013       -2.58496725        0.12313078
 C          4.83432651       -1.41520892       -0.36109957
 C          2.34151665        4.01455756       -0.51090363
 H          1.35462836        0.22307151       -3.02632724
 H          0.92709179       -1.53085181       -2.61827663
 H         -1.98370859        1.23790328       -2.66207364
 H         -1.37405327       -2.04484882       -1.84426761
 H         -4.04535138       -2.49714747       -2.07079294
 H         -3.55876845       -2.13374710       -0.41418061
 H         -4.93580928       -1.27539058       -1.14005252
 H          2.38720960        1.79182138        3.99683735
 H          2.41994707        0.02754482        3.79465326
 H          3.80173714        1.01518299        3.27811968
 H          3.02964418        3.00286512        1.77750879
 H          1.29604810       -4.92592357       -0.02022747
 H          1.24309775       -4.40492010        1.66466827
 H         -0.20421901       -4.25228662        0.64987496
 H          3.34121751       -3.41911712        0.35791005
 H          5.16490131       -2.16922026       -1.07167688
 H          5.19286062       -0.43895214       -0.67733855
 H          5.24640778       -1.65640467        0.61593009
 H          1.85931142        4.20474113       -1.46591030
 H          2.05598929        4.78084431        0.20544291
 H          3.42124583        4.04481881       -0.63882094
 N         -1.10152127        0.65800087        0.27655382
 N         -2.73183142        2.01265355        0.36809173
 N         -1.54132941        1.76616533       -0.16350569
 C         -1.99909847        0.10709487        1.14175203
 C         -3.09728226        0.99667408        1.19518049
 C         -1.98579353       -1.07251334        1.88485893
 C         -4.21407999        0.72427270        1.97784488
 C         -3.09502596       -1.32864589        2.65486601
 C         -4.18865945       -0.44949504        2.69612336
 H         -1.13148608       -1.72920893        1.83472410
 H         -5.05491821        1.39849900        2.01304836
 H         -3.13549253       -2.22954640        3.24850281
 H         -5.03506269       -0.70568369        3.31564059
 H         -3.26578744        2.81253638        0.06740839
