      59
 i =       0, E =     -343.4381307642
  N        -0.7914694571        0.3667923398       -0.0321799249
  N        -2.0461628966        2.5509274524       -0.0344095623
  B        -0.7875247848        1.8228343392       -0.0315419128
  N        -3.3016543975        4.7346081518       -0.0366480473
  B        -2.0426785043        4.0068459984       -0.0337958396
  N         1.7206015946       -4.0057214060       -0.0276251461
  B         2.9802061577       -4.7341637132       -0.0247628158
  N         0.4639319405       -1.8191126642       -0.0298939305
  B         1.7235730995       -2.5483643687       -0.0270332683
  N         1.7293516428        0.3662820450       -0.0258442708
  B         2.9889189918       -0.3630973726       -0.0229847649
  N         0.4739058467        2.5508180138       -0.0281123735
  B         1.7328904401        1.8224568841       -0.0252060580
  N        -0.7807864677        4.7340286192       -0.0303500045
  B         0.4777730780        4.0064219016       -0.0275242430
  N         4.2426991582       -4.0069534952       -0.0213251689
  B         5.5015846772       -4.7351223130       -0.0184753225
  N         2.9859934412       -1.8203563577       -0.0235149881
  B         4.2455174788       -2.5496000046       -0.0207523150
  N         4.2513849934        0.3650305004       -0.0195269219
  B         5.5102413760       -0.3647053370       -0.0166669562
  N         2.9947155853        2.5502520618       -0.0218191804
  B         4.2536534227        1.8212106716       -0.0189284286
  N         1.7392482987        4.7339061538       -0.0240686457
  B         2.9976207986        4.0056975452       -0.0212349863
  N         6.7635088673       -4.0075103749       -0.0150864822
  B         8.0214488371       -4.7358546558       -0.0122394380
  N         5.5080698178       -1.8216297514       -0.0172764406
  B         6.7663294288       -2.5508793902       -0.0144281169
  N        -5.8293249852        0.3692539871       -0.0447363823
  B        -4.5713710259       -0.3602734719       -0.0418860548
  N        -7.0859762119        2.5545403350       -0.0469683990
  B        -5.8274361032        1.8253064846       -0.0441360986
  N        -8.3426316825        4.7388809352       -0.0492250414
  B        -7.0840266088        4.0101591329       -0.0464179802
  N        -3.3191463439       -4.0020898067       -0.0402551119
  B        -2.0611066068       -4.7308724713       -0.0374213070
  N        -4.5738216198       -1.8166629119       -0.0424879081
  B        -3.3162131803       -2.5459117705       -0.0396627798
  N        -3.3103946413        0.3675584762       -0.0384555914
  B        -2.0523195979       -0.3615072095       -0.0355879735
  N        -4.5658904116        2.5521642185       -0.0406962003
  B        -3.3074765646        1.8235452209       -0.0378902048
  N        -5.8225486738        4.7365159391       -0.0429259651
  B        -4.5635399707        4.0080915470       -0.0400921052
  N        -0.8002559713       -4.0037713925       -0.0339629851
  B         0.4587905251       -4.7326248068       -0.0310708555
  N        -2.0557054855       -1.8178952114       -0.0362079814
  B        -0.7972304067       -2.5471352503       -0.0333008458
  H         0.5090856443       -1.0942401979       -0.7033255511
  H        -0.1587026083       -0.0530558191        0.6259510742
  H         1.1612322781        0.0382066807        0.0633600891
  O         0.3388791456        0.2079573816       -0.2742715593
  H         0.3134870683       -0.4298786282        0.4578773278
  H         0.5293995584        1.0592275268        0.1485389929
  O         0.8818286619        0.1495952288        0.0477941574
  H         1.5795539798        0.5636869768       -0.3754863678
  H         0.2007435722       -0.5075769373       -0.9090724076
  H         0.6666362933        0.0688251071        1.3845580409
      59
 i =       1, E =     -350.7030032235
  N        -0.8318206855        0.3792769027       -0.0256576485
  N        -2.0460457310        2.5503580329       -0.0341512605
  B        -0.7947428265        1.8285583637       -0.0316734067
  N        -3.3024485490        4.7347882395       -0.0363473954
  B        -2.0435374728        4.0077283615       -0.0336405778
  N         1.7196270532       -4.0045645390       -0.0275986309
  B         2.9798673004       -4.7340097305       -0.0248444979
  N         0.4637337034       -1.8273823267       -0.0237699306
  B         1.7240195351       -2.5502549350       -0.0263818589
  N         1.9994742648        0.2879342698        0.2136794207
  B         2.9952465332       -0.3675585346       -0.0224709476
  N         0.4719283057        2.5547359393       -0.0297554363
  B         1.7352117040        1.8390266550       -0.0211441017
  N        -0.7817973578        4.7338569270       -0.0300828561
  B         0.4768594606        4.0079640411       -0.0279360496
  N         4.2415882148       -4.0062204587       -0.0213097981
  B         5.5011160831       -4.7346580013       -0.0186153936
  N         2.9831963994       -1.8190312203       -0.0235798700
  B         4.2456895517       -2.5498363371       -0.0208640699
  N         4.2485414788        0.3662863896       -0.0193552450
  B         5.5103150544       -0.3648025451       -0.0170773814
  N         2.9929536956        2.5488833698       -0.0217557290
  B         4.2541777764        1.8220271594       -0.0191515833
  N         1.7386105066        4.7335644289       -0.0238757540
  B         2.9967886132        4.0072363486       -0.0215933289
  N         6.7628135412       -4.0071114564       -0.0151360538
  B         8.0207665000       -4.7351058925       -0.0127479339
  N         5.5068896215       -1.8209453485       -0.0172998909
  B         6.7658537804       -2.5505979857       -0.0148398542
  N        -5.8304967733        0.3694599405       -0.0442145804
  B        -4.5722866173       -0.3603559300       -0.0416075760
  N        -7.0872989583        2.5543924405       -0.0464380203
  B        -5.8280265893        1.8256411558       -0.0437621386
  N        -8.3437678657        4.7386009873       -0.0486123759
  B        -7.0846886720        4.0104540940       -0.0460005501
  N        -3.3196737769       -4.0018458073       -0.0397870240
  B        -2.0621242951       -4.7305272232       -0.0372152973
  N        -4.5744896701       -1.8164075932       -0.0420025909
  B        -3.3174811727       -2.5460092637       -0.0393389492
  N        -3.3101491688        0.3684133892       -0.0385912128
  B        -2.0556712363       -0.3630407714       -0.0359630059
  N        -4.5666404614        2.5523038127       -0.0403979462
  B        -3.3088803912        1.8238595001       -0.0375895806
  N        -5.8234959844        4.7368667040       -0.0425571836
  B        -4.5643324384        4.0082680446       -0.0398050537
  N        -0.8005880456       -4.0027713169       -0.0337731913
  B         0.4581193934       -4.7326763124       -0.0310135492
  N        -2.0550656762       -1.8172696809       -0.0357505377
  B        -0.7995545123       -2.5485164141       -0.0327012263
  H         0.5102714729       -1.1067620579       -0.7124964863
  H        -0.1785155096       -0.0574242747        0.6532342997
  H         1.9990769831       -0.3721976697        0.1127117988
  O         0.3434143109        0.2019712015       -0.3366269827
  H         0.3132268884       -0.4737166066        0.4277995715
  H         0.5245301173        1.0890396731        0.1010480402
  O         0.9025058909        0.1457045486        0.1052343560
  H         1.5126704301        0.7203135713       -0.6009264013
  H         0.2126691143       -0.5162269812       -0.8743573666
  H         0.6856194399        0.0690242721        1.4422489782
      59
 i =       2, E =     -352.8497477934
  N        -1.0762492035        0.4727284749        0.0012148037
  N        -2.0433319579        2.5491906174       -0.0322892014
  B        -0.8354418832        1.8669045228       -0.0307020193
  N        -3.3032770697        4.7342833267       -0.0356357308
  B        -2.0446374598        4.0127242250       -0.0332418237
  N         1.7167848678       -4.0002588559       -0.0259107495
  B         2.9814033266       -4.7341152221       -0.0250299894
  N         0.4586757773       -1.8779253862        0.0006494023
  B         1.7348678243       -2.5656984310       -0.0215950629
  N         2.1956415832        0.7533428030        0.3604650791
  B         3.1804404178       -0.4159539046       -0.0474846244
  N         0.4527266602        2.5739802288       -0.0258855098
  B         1.7504714415        1.9074150629       -0.0436772251
  N        -0.7839328352        4.7309266586       -0.0293359720
  B         0.4743543439        4.0206870953       -0.0267390386
  N         4.2385110489       -4.0043533993       -0.0205678902
  B         5.5020995337       -4.7328218616       -0.0188481010
  N         2.9745688444       -1.8246451695       -0.0293441773
  B         4.2504913135       -2.5521413035       -0.0222318927
  N         4.2591318555        0.3650691918       -0.0181923463
  B         5.5103363679       -0.3634323678       -0.0176101628
  N         2.9927562683        2.5523839237       -0.0221233360
  B         4.2553791086        1.8236870683       -0.0210753686
  N         1.7363599906        4.7316033848       -0.0224325113
  B         2.9975814619        4.0076242995       -0.0228615369
  N         6.7620754358       -4.0061230857       -0.0141923956
  B         8.0196108879       -4.7341182682       -0.0147326901
  N         5.5043164940       -1.8205756845       -0.0164731826
  B         6.7647768837       -2.5513355764       -0.0162677793
  N        -5.8297658832        0.3694408146       -0.0434462391
  B        -4.5770335165       -0.3625886899       -0.0414353606
  N        -7.0896193654        2.5535192140       -0.0451876371
  B        -5.8297819036        1.8250026465       -0.0433653031
  N        -8.3453802144        4.7387270883       -0.0473276359
  B        -7.0858945211        4.0103006875       -0.0456189681
  N        -3.3185827327       -3.9999977940       -0.0384412017
  B        -2.0651602019       -4.7320255348       -0.0371855884
  N        -4.5726175429       -1.8154959151       -0.0408496782
  B        -3.3239351398       -2.5495254368       -0.0391034169
  N        -3.3026677238        0.3691916093       -0.0396172921
  B        -2.0813380980       -0.3770222698       -0.0371027209
  N        -4.5646377396        2.5516867345       -0.0403512165
  B        -3.3137967737        1.8263258892       -0.0370697004
  N        -5.8243833055        4.7384336762       -0.0421986799
  B        -4.5652207576        4.0088696817       -0.0395207729
  N        -0.7995403445       -3.9958610855       -0.0330210194
  B         0.4590190366       -4.7353099577       -0.0313155659
  N        -2.0474009700       -1.8120681635       -0.0360344021
  B        -0.8107951522       -2.5640774819       -0.0305296565
  H         0.5465480448       -1.2010243086       -0.7424770446
  H        -0.2890855945       -0.0794050296        0.8277995840
  H         1.9805655633       -0.8577191917        0.0740064254
  O         0.3477722940        0.1962188929       -0.3965462702
  H         0.2936606028       -0.7062078043        0.5389666092
  H         0.4981319428        1.2845571709        0.0894584364
  O         0.9223752906        0.1419658716        0.1604304494
  H         1.5835016179        0.8638344318       -0.6868089246
  H         0.1728801449       -0.5283874638       -0.9262450922
  H         0.6876136280        0.0780740250        1.5480306665
      59
 i =       3, E =     -353.2836027910
  N        -1.0823775374        0.4941703191        0.0404290392
  N        -2.0573936586        2.5708844410       -0.0338519202
  B        -0.8673764268        1.8839431805       -0.0255732422
  N        -3.3030775359        4.7359846058       -0.0349819021
  B        -2.0480526702        4.0125488757       -0.0335580321
  N         1.7205024663       -4.0021863113       -0.0245852823
  B         2.9808803247       -4.7352699453       -0.0253636016
  N         0.4484083061       -1.9134714889        0.0282193425
  B         1.7349121547       -2.5854899920       -0.0154205570
  N         2.2421883379        0.6667577614        0.4089651880
  B         3.1201759044       -0.3976716974       -0.0361121824
  N         0.4344856131        2.5657713370       -0.0202530011
  B         1.7829793147        1.9744981546       -0.0630290133
  N        -0.7837517469        4.7308502314       -0.0289822271
  B         0.4738748021        4.0364139526       -0.0267316507
  N         4.2395926416       -4.0045198613       -0.0196212840
  B         5.5025768943       -4.7317255702       -0.0187681060
  N         3.0041233342       -1.8536034934       -0.0301617867
  B         4.2589532509       -2.5631626032       -0.0220352118
  N         4.3126390401        0.3733708377       -0.0244869190
  B         5.5221955266       -0.3614797324       -0.0185813051
  N         3.0195161627        2.6007433955       -0.0362013498
  B         4.2544604888        1.8323262198       -0.0214491391
  N         1.7332400052        4.7311341224       -0.0207588766
  B         3.0033569957        4.0063242198       -0.0272074121
  N         6.7610220552       -4.0061586421       -0.0135715080
  B         8.0203655541       -4.7331123471       -0.0157670068
  N         5.5010546443       -1.8193646622       -0.0158948432
  B         6.7670699451       -2.5507775547       -0.0172204524
  N        -5.8323263161        0.3679335565       -0.0425279639
  B        -4.5740830238       -0.3589367641       -0.0417439644
  N        -7.0908754401        2.5525934759       -0.0445732455
  B        -5.8289292097        1.8248544591       -0.0432036545
  N        -8.3455866449        4.7399686848       -0.0455659540
  B        -7.0873516411        4.0106908846       -0.0455190911
  N        -3.3199568439       -4.0009283667       -0.0375798826
  B        -2.0644165333       -4.7323789157       -0.0371486565
  N        -4.5753026710       -1.8175540670       -0.0400221259
  B        -3.3227583267       -2.5486926676       -0.0390399727
  N        -3.3256282075        0.3676854253       -0.0426258557
  B        -2.1261214230       -0.3881808587       -0.0394233145
  N        -4.5665101055        2.5533319444       -0.0402434829
  B        -3.3142674140        1.8220597148       -0.0367416078
  N        -5.8243949458        4.7387511623       -0.0420769311
  B        -4.5660949293        4.0077770340       -0.0394020030
  N        -0.8013834043       -4.0005583825       -0.0332532402
  B         0.4570882999       -4.7352145716       -0.0312884305
  N        -2.0450688728       -1.8190902272       -0.0353891940
  B        -0.8216422865       -2.5763223769       -0.0269686027
  H         0.5677056091       -1.2424861574       -0.7751272360
  H        -0.3274921109       -0.0740594424        0.8774472659
  H         1.9584287154       -0.7920477176        0.0597425233
  O         0.3495616747        0.1938570042       -0.4211490324
  H         0.2863085084       -0.7824334073        0.5641571862
  H         0.4856856475        1.3398238061        0.0892397760
  O         0.9305336339        0.1404307769        0.1830938758
  H         1.6280759057        0.8978605163       -0.7211735750
  H         0.1496369822       -0.5614956094       -0.9796395690
  H         0.6834619878        0.0791217366        1.5934215066
      59
 i =       4, E =     -353.8430303961
  N        -1.1481266175        0.5185922264        0.1192306658
  N        -2.0913317759        2.6023509663       -0.0381250377
  B        -0.9246739100        1.9148422386       -0.0167845667
  N        -3.3038381893        4.7374360146       -0.0336621394
  B        -2.0565322120        4.0247171805       -0.0345352831
  N         1.7219133557       -4.0174182186       -0.0224022796
  B         2.9828770360       -4.7359586695       -0.0259391225
  N         0.4300970049       -1.9616833383        0.0781371246
  B         1.7514862274       -2.6116048479        0.0008356280
  N         2.3087250180        0.6778846959        0.5203578255
  B         3.1176868618       -0.3744157600       -0.0266955022
  N         0.4115195115        2.5547170932       -0.0009393054
  B         1.8466121427        1.9847945142       -0.0976543605
  N        -0.7851229394        4.7305957100       -0.0283824232
  B         0.4693631241        4.0610453695       -0.0242135233
  N         4.2434233912       -4.0142595524       -0.0180269430
  B         5.5017183440       -4.7282315762       -0.0186322271
  N         3.0265690038       -1.8890515330       -0.0274605638
  B         4.2766133917       -2.5760622321       -0.0220337522
  N         4.3417058678        0.3757386065       -0.0378343845
  B         5.5459877967       -0.3666495240       -0.0197293588
  N         3.0612670183        2.6569417120       -0.0578758309
  B         4.2672486298        1.8437528192       -0.0245557164
  N         1.7301850305        4.7301329010       -0.0183063519
  B         3.0172753126        4.0286649515       -0.0346109815
  N         6.7617167766       -4.0073929093       -0.0123721761
  B         8.0194983409       -4.7306606398       -0.0176854928
  N         5.5065191816       -1.8212389793       -0.0148011657
  B         6.7639186041       -2.5480985615       -0.0188695728
  N        -5.8237979901        0.3684776994       -0.0409305045
  B        -4.5863485529       -0.3589133262       -0.0424550226
  N        -7.0888386419        2.5563738457       -0.0430721489
  B        -5.8313499195        1.8232077355       -0.0428266946
  N        -8.3442146094        4.7459528730       -0.0423615911
  B        -7.0887856004        4.0105019870       -0.0452592834
  N        -3.3208176928       -4.0010687064       -0.0358233590
  B        -2.0647376551       -4.7358922227       -0.0372719334
  N        -4.5732396485       -1.8175690211       -0.0384458109
  B        -3.3259104297       -2.5522850976       -0.0392030981
  N        -3.3588056833        0.3688478115       -0.0491531315
  B        -2.1709860354       -0.3882710360       -0.0413323588
  N        -4.5659671183        2.5526919035       -0.0400502252
  B        -3.3239712217        1.8239865924       -0.0366068091
  N        -5.8250214503        4.7392391424       -0.0418246284
  B        -4.5674075571        4.0085169406       -0.0391559468
  N        -0.8075551900       -4.0117248850       -0.0345610825
  B         0.4573861337       -4.7369911109       -0.0311483091
  N        -2.0482214554       -1.8254412176       -0.0356225695
  B        -0.8389767377       -2.6056876927       -0.0165336514
  H         0.6140067851       -1.3283161883       -0.8320066409
  H        -0.3980819240       -0.0623966960        0.9760386520
  H         1.9049556419       -0.7730916646        0.0159386082
  O         0.3527328512        0.1896712178       -0.4647505415
  H         0.2699003544       -0.9402775456        0.6103484483
  H         0.4699975471        1.4544058509        0.0839800019
  O         0.9449920136        0.1377102512        0.2232584550
  H         1.7090219227        1.0006448078       -0.8011210876
  H         0.1194309520       -0.6107476293       -1.0675280277
  H         0.6697628964        0.0780759113        1.6731610419
      59
 i =       5, E =     -354.2083308612
  N        -1.1854735183        0.5343932767        0.2109559752
  N        -2.1353504399        2.6323929063       -0.0455591983
  B        -0.9691434821        1.9268990220       -0.0042655599
  N        -3.3083981841        4.7438098203       -0.0322405295
  B        -2.0666897342        4.0436966660       -0.0361126222
  N         1.7251969456       -4.0347989238       -0.0214026867
  B         2.9852397118       -4.7418236795       -0.0268188828
  N         0.4210895593       -2.0057334518        0.1367541807
  B         1.7628910758       -2.6354955658        0.0252627378
  N         2.3443567773        0.6999862586        0.6632014849
  B         3.1373563264       -0.3677702486       -0.0210370646
  N         0.3934920919        2.5486980059        0.0279684781
  B         1.9105958769        1.9536989826       -0.1574416677
  N        -0.7902290891        4.7362935959       -0.0280895734
  B         0.4686443360        4.0680767968       -0.0173559911
  N         4.2471053020       -4.0218973496       -0.0170262360
  B         5.5047086957       -4.7291251292       -0.0186671973
  N         3.0225783728       -1.8925969868       -0.0186377284
  B         4.2967233662       -2.5880573739       -0.0222413564
  N         4.3462372033        0.3815531819       -0.0535071964
  B         5.5670237172       -0.3743999849       -0.0205288774
  N         3.1033857061        2.6900586153       -0.0790538984
  B         4.2825295219        1.8607814666       -0.0303203669
  N         1.7285903912        4.7361553959       -0.0170909602
  B         3.0286936667        4.0623740545       -0.0410948700
  N         6.7603522893       -4.0060962221       -0.0113305830
  B         8.0194421928       -4.7297561609       -0.0192999241
  N         5.5153326404       -1.8232629357       -0.0133065987
  B         6.7676094890       -2.5484738967       -0.0200816500
  N        -5.8216805035        0.3706927631       -0.0391559600
  B        -4.5983255814       -0.3639459814       -0.0442216276
  N        -7.0782088416        2.5600243064       -0.0411755518
  B        -5.8310462471        1.8260550649       -0.0423003352
  N        -8.3344714152        4.7584953284       -0.0389816673
  B        -7.0895198553        4.0136120101       -0.0447951806
  N        -3.3227291813       -4.0031348501       -0.0339330010
  B        -2.0664929992       -4.7394174589       -0.0378523955
  N        -4.5765815241       -1.8184655083       -0.0367987079
  B        -3.3278075415       -2.5563026419       -0.0397641609
  N        -3.3946375420        0.3753958034       -0.0601204893
  B        -2.2019084350       -0.3881221034       -0.0407364719
  N        -4.5726298673        2.5536731029       -0.0396880036
  B        -3.3411959747        1.8277645115       -0.0375410198
  N        -5.8253221555        4.7381289122       -0.0415567496
  B        -4.5690288149        4.0090373465       -0.0388428958
  N        -0.8135276427       -4.0334924306       -0.0378335210
  B         0.4539788967       -4.7428081875       -0.0308190649
  N        -2.0577597114       -1.8296190788       -0.0359649723
  B        -0.8570460867       -2.6308155682       -0.0016715826
  H         0.6529971695       -1.3985016670       -0.8935881269
  H        -0.4593300997       -0.0350409925        1.0652967841
  H         1.8597323890       -0.7781209423       -0.0463118806
  O         0.3557213515        0.1857265544       -0.5058403773
  H         0.2605894632       -1.0930583362        0.6377133659
  H         0.4658154089        1.5525838711        0.0704304430
  O         0.9586175156        0.1351464420        0.2611093459
  H         1.7702140748        1.1144829921       -0.8988712194
  H         0.1165095774       -0.6654121769       -1.1506198525
  H         0.6347172707        0.0636149155        1.7330861533
      59
 i =       6, E =     -354.3974805540
  N        -1.2114641350        0.5348769967        0.2941135814
  N        -2.1641893610        2.6494269485       -0.0550333731
  B        -1.0042649631        1.9310790397        0.0135285783
  N        -3.3161652566        4.7515575159       -0.0309937054
  B        -2.0755093361        4.0605346865       -0.0381437137
  N         1.7284141314       -4.0470211388       -0.0218173709
  B         2.9877455926       -4.7476214176       -0.0278778370
  N         0.4205565248       -2.0546840463        0.1801438665
  B         1.7664099472       -2.6543868387        0.0528419514
  N         2.3769205751        0.7188437777        0.7644494523
  B         3.1509419062       -0.3555202831       -0.0007721932
  N         0.3748738694        2.5845681466        0.0480512479
  B         1.9730881879        1.9210943262       -0.1891588844
  N        -0.7927689416        4.7419534491       -0.0275770515
  B         0.4685989933        4.0597324207       -0.0101119388
  N         4.2490067221       -4.0244211424       -0.0168040276
  B         5.5090849972       -4.7315260096       -0.0186072260
  N         3.0132906014       -1.8817840617       -0.0081981075
  B         4.3052318244       -2.5921218448       -0.0223923666
  N         4.3511714288        0.3831432669       -0.0724187085
  B         5.5727778557       -0.3740021556       -0.0227175671
  N         3.1287284678        2.7085922340       -0.0965020610
  B         4.2961556214        1.8750422553       -0.0367002576
  N         1.7287461692        4.7444647591       -0.0168841524
  B         3.0350698963        4.0829969480       -0.0457654051
  N         6.7603317214       -4.0044098207       -0.0107649662
  B         8.0175875343       -4.7281715857       -0.0201837663
  N         5.5221231617       -1.8262978722       -0.0120038459
  B         6.7738414262       -2.5519890924       -0.0203852734
  N        -5.8236285709        0.3722322601       -0.0367741466
  B        -4.6098849929       -0.3682932989       -0.0467272186
  N        -7.0658569173        2.5660626218       -0.0391360053
  B        -5.8293780780        1.8292468008       -0.0415317193
  N        -8.3241010809        4.7706019234       -0.0358150059
  B        -7.0869285478        4.0164706644       -0.0440556170
  N        -3.3239881466       -4.0051036657       -0.0324203815
  B        -2.0700334003       -4.7407998276       -0.0386497312
  N        -4.5792749734       -1.8217413037       -0.0355356921
  B        -3.3322411894       -2.5600027062       -0.0406333763
  N        -3.4146861700        0.3784164546       -0.0742655917
  B        -2.2172923224       -0.3761719007       -0.0338897469
  N        -4.5835320192        2.5581926661       -0.0391263235
  B        -3.3610116217        1.8328005273       -0.0396102848
  N        -5.8254121190        4.7366680378       -0.0414093655
  B        -4.5711986955        4.0091185931       -0.0384153680
  N        -0.8182498792       -4.0483563110       -0.0421609461
  B         0.4513611890       -4.7520777626       -0.0304571862
  N        -2.0665301495       -1.8331077186       -0.0364430352
  B        -0.8708419225       -2.6494851708        0.0128068773
  H         0.6759493613       -1.4469154874       -0.9467688976
  H        -0.4997841587       -0.0004736318        1.1333533578
  H         1.8287219932       -0.7776556443       -0.1012684878
  O         0.3581818529        0.1824788218       -0.5396705892
  H         0.2582500252       -1.1969498699        0.6583200787
  H         0.4745255535        1.5917255991        0.0581385802
  O         0.9698357065        0.1330355985        0.2922728596
  H         1.8083771980        1.1901016188       -0.9925427769
  H         0.1326692694       -0.7160212859       -1.2165963796
  H         0.5887982202        0.0442921907        1.7819369877
      59
 i =       7, E =     -354.4580759622
  N        -1.2113195646        0.5352305771        0.3227821217
  N        -2.1684106526        2.6472170760       -0.0604026375
  B        -1.0081309605        1.9291972125        0.0262989875
  N        -3.3203043261        4.7526514840       -0.0305497540
  B        -2.0768234272        4.0650147352       -0.0394929102
  N         1.7295911510       -4.0511436188       -0.0227401245
  B         2.9883233187       -4.7470151550       -0.0284480226
  N         0.4239648541       -2.0818191435        0.1859604601
  B         1.7641758189       -2.6569888170        0.0650823950
  N         2.3870159967        0.7293727078        0.7710673532
  B         3.1543757596       -0.3485453714        0.0175700632
  N         0.3637330039        2.5966946277        0.0532384852
  B         1.9951835829        1.9105289528       -0.1780817578
  N        -0.7935021367        4.7440811221       -0.0270158862
  B         0.4689480595        4.0551998371       -0.0078800196
  N         4.2488387826       -4.0228183158       -0.0171309163
  B         5.5103722448       -4.7321562215       -0.0184577847
  N         3.0083262626       -1.8716291092       -0.0033614467
  B         4.3013366347       -2.5886967020       -0.0230449015
  N         4.3526385327        0.3848454565       -0.0811555803
  B         5.5688525757       -0.3728201006       -0.0249363803
  N         3.1312311343        2.7082639420       -0.1011189603
  B         4.3020764172        1.8775200840       -0.0398072899
  N         1.7300890491        4.7472842994       -0.0172783279
  B         3.0345147277        4.0866148419       -0.0468184211
  N         6.7609975523       -4.0039384487       -0.0108419160
  B         8.0163815388       -4.7273741344       -0.0200486615
  N         5.5228825709       -1.8261944953       -0.0116617551
  B         6.7755018177       -2.5546151639       -0.0198654800
  N        -5.8261656764        0.3734855614       -0.0353036038
  B        -4.6128326577       -0.3703381965       -0.0483076399
  N        -7.0623473253        2.5688898137       -0.0381102817
  B        -5.8290169573        1.8296878671       -0.0409453195
  N        -8.3220068321        4.7708644754       -0.0344854629
  B        -7.0843604305        4.0186786691       -0.0434345495
  N        -3.3250027501       -4.0053961573       -0.0320141127
  B        -2.0719036936       -4.7387656524       -0.0391366403
  N        -4.5801207855       -1.8227416678       -0.0352141119
  B        -3.3341601777       -2.5610682281       -0.0412477632
  N        -3.4156806558        0.3800920143       -0.0817476918
  B        -2.2155985468       -0.3729898634       -0.0266442896
  N        -4.5888209710        2.5611785990       -0.0386069399
  B        -3.3687865310        1.8352069827       -0.0416713049
  N        -5.8251423533        4.7349840996       -0.0413562549
  B        -4.5729314260        4.0105442560       -0.0381034872
  N        -0.8195295559       -4.0513985812       -0.0446429225
  B         0.4511473881       -4.7550025455       -0.0304409313
  N        -2.0692919802       -1.8309180154       -0.0364426923
  B        -0.8731356186       -2.6527166090        0.0177969961
  H         0.6760571129       -1.4551500232       -0.9663971727
  H        -0.5037364615        0.0167186706        1.1479257033
  H         1.8237835023       -0.7774954924       -0.1173446777
  O         0.3596207343        0.1805795740       -0.5594542248
  H         0.2594777301       -1.2033081214        0.6584212530
  H         0.4863396976        1.5890195548        0.0415915856
  O         0.9763960142        0.1318011943        0.3104970316
  H         1.8140462201        1.1988134962       -1.0172508616
  H         0.1529845992       -0.7378486863       -1.2245536313
  H         0.5729915053        0.0360071009        1.8032112154
      59
 i =       8, E =     -354.6862687729
  N        -1.2193294049        0.5423466200        0.5437243594
  N        -2.2032711767        2.6435880826       -0.1033388437
  B        -1.0316974015        1.9275452688        0.1337395704
  N        -3.3409699673        4.7614049238       -0.0275122097
  B        -2.0879986388        4.0775188064       -0.0514943369
  N         1.7417413277       -4.0740095130       -0.0278011290
  B         2.9925176961       -4.7473210101       -0.0329735372
  N         0.4310636551       -2.1900563302        0.2699131972
  B         1.7550545581       -2.6923296235        0.1499962534
  N         2.4488557307        0.7828730364        0.8174522156
  B         3.1966990661       -0.2831293860        0.1671170580
  N         0.2775161191        2.5985952053        0.1068741145
  B         2.1339539662        1.7926053870       -0.1275292932
  N        -0.7979010300        4.7601751089       -0.0215009192
  B         0.4718597264        4.0405422067        0.0027792595
  N         4.2453988909       -4.0038453773       -0.0200448581
  B         5.5164781440       -4.7315694185       -0.0169637057
  N         2.9588738524       -1.7922699409        0.0366196038
  B         4.2827514479       -2.5630427712       -0.0302410627
  N         4.3667472362        0.3993488499       -0.1461221477
  B         5.5545075752       -0.3666979317       -0.0449869376
  N         3.1797259632        2.7322643730       -0.1286596058
  B         4.3464052404        1.8994932389       -0.0657629680
  N         1.7352023668        4.7619453193       -0.0190312252
  B         3.0349935961        4.1040681718       -0.0562971878
  N         6.7632643150       -4.0032723414       -0.0108733366
  B         8.0112481119       -4.7236946475       -0.0188542706
  N         5.5189782782       -1.8265389942       -0.0093099345
  B         6.7809098875       -2.5675734674       -0.0154631922
  N        -5.8413474445        0.3764386777       -0.0238068783
  B        -4.6275604848       -0.3762413166       -0.0618033011
  N        -7.0404542329        2.5875901130       -0.0307859767
  B        -5.8301005128        1.8329190575       -0.0361701763
  N        -8.3121828564        4.7764933092       -0.0247491884
  B        -7.0704389317        4.0316333477       -0.0384147804
  N        -3.3335982816       -4.0041229328       -0.0294060155
  B        -2.0831551655       -4.7354955025       -0.0432279504
  N        -4.5869793826       -1.8305357667       -0.0330113695
  B        -3.3442873454       -2.5644541703       -0.0464967141
  N        -3.4267541699        0.3870181626       -0.1368072376
  B        -2.2069635331       -0.3468707513        0.0328384252
  N        -4.6229846684        2.5811404588       -0.0343617977
  B        -3.4150076288        1.8513597186       -0.0613181233
  N        -5.8237813288        4.7303212696       -0.0409824437
  B        -4.5849377720        4.0190134152       -0.0357012814
  N        -0.8317906446       -4.0752627842       -0.0638196973
  B         0.4495209300       -4.7740599637       -0.0320857208
  N        -2.0804624405       -1.8196916835       -0.0334961852
  B        -0.8956635245       -2.6840864886        0.0486389883
  H         0.6890068940       -1.5281730831       -1.1165530346
  H        -0.5426437106        0.1432288351        1.2485616812
  H         1.7854842777       -0.7741811697       -0.2135084000
  O         0.3687057731        0.1685878000       -0.6843672972
  H         0.2797469201       -1.2929082857        0.6588421456
  H         0.5788410026        1.6257443920       -0.0776422388
  O         1.0178175309        0.1240072159        0.4255637138
  H         1.8492030318        1.2863113836       -1.1966309597
  H         0.2996310148       -0.8881113608       -1.3081384171
  H         0.4508767230       -0.0210198909        1.9468237059
      59
 i =       9, E =     -354.7066113330
  N        -1.2359653410        0.5529428035        0.5492419538
  N        -2.2020921864        2.6415674207       -0.1042562127
  B        -1.0373792867        1.9303405037        0.1479744809
  N        -3.3360973865        4.7596618876       -0.0277885861
  B        -2.0891422372        4.0715445878       -0.0538335453
  N         1.7399272182       -4.0743012772       -0.0274439167
  B         2.9951133825       -4.7480896686       -0.0335975499
  N         0.4216489266       -2.1877416796        0.2825384688
  B         1.7539025215       -2.6887660055        0.1545059726
  N         2.4413904633        0.7672148582        0.8357472808
  B         3.2062782784       -0.2820958448        0.1804146912
  N         0.2700786477        2.5952457910        0.1159180122
  B         2.1484621737        1.8014234844       -0.1571095894
  N        -0.7980718972        4.7571895664       -0.0201965355
  B         0.4682593584        4.0376625609        0.0014364271
  N         4.2440751108       -4.0005989441       -0.0207434237
  B         5.5128794632       -4.7264791298       -0.0166204484
  N         2.9533949685       -1.7848684722        0.0434145001
  B         4.2805908701       -2.5595859462       -0.0324615484
  N         4.3709003213        0.4044197874       -0.1517962470
  B         5.5602250689       -0.3690925179       -0.0490730204
  N         3.1744937201        2.7184608012       -0.1283103280
  B         4.3495022750        1.9015956413       -0.0703795915
  N         1.7326808265        4.7550468588       -0.0190821855
  B         3.0373798581        4.1060657558       -0.0567403005
  N         6.7619526040       -4.0044198501       -0.0103796886
  B         8.0124419477       -4.7230861153       -0.0187809114
  N         5.5161437012       -1.8250227914       -0.0096130565
  B         6.7761903797       -2.5643188022       -0.0147782145
  N        -5.8379224439        0.3757100896       -0.0228197552
  B        -4.6253804890       -0.3748520377       -0.0641081967
  N        -7.0371877267        2.5888027858       -0.0304304432
  B        -5.8325682568        1.8320763632       -0.0352528462
  N        -8.3141341372        4.7770440099       -0.0241963940
  B        -7.0740483459        4.0313971943       -0.0375504545
  N        -3.3335915416       -4.0037692396       -0.0295639943
  B        -2.0843868527       -4.7394975221       -0.0441078321
  N        -4.5884323046       -1.8286139521       -0.0330382257
  B        -3.3421411128       -2.5609069501       -0.0473320617
  N        -3.4241144258        0.3870245306       -0.1413593291
  B        -2.2060765975       -0.3464324448        0.0425419314
  N        -4.6202028880        2.5794070429       -0.0338198992
  B        -3.4111815307        1.8508504867       -0.0663300059
  N        -5.8244622659        4.7338531236       -0.0408452194
  B        -4.5839116290        4.0195160128       -0.0353695161
  N        -0.8307579096       -4.0775337227       -0.0663991702
  B         0.4493021964       -4.7705436477       -0.0336417053
  N        -2.0780791374       -1.8206563194       -0.0304166395
  B        -0.8922417824       -2.6805731046        0.0492254343
  H         0.6993066082       -1.5543732926       -1.1311773491
  H        -0.5447770515        0.1463759994        1.2621089401
  H         1.7838484550       -0.7748256404       -0.2084270079
  O         0.3690080636        0.1681887924       -0.6885235846
  H         0.2825567263       -1.2900954393        0.6674779084
  H         0.5900437885        1.6407382469       -0.0921020275
  O         1.0191957671        0.1237478835        0.4293923779
  H         1.8520690334        1.2999506592       -1.1946448288
  H         0.2999652101       -0.8857847701       -1.3296724743
  H         0.4492465462       -0.0199215335        1.9514959872
      59
 i =      10, E =     -354.7260217277
  N        -1.2489641222        0.5617173838        0.5650510594
  N        -2.2030915610        2.6404520743       -0.1062350320
  B        -1.0425599081        1.9334722323        0.1666788819
  N        -3.3320008597        4.7581600062       -0.0284177530
  B        -2.0882785154        4.0651689748       -0.0568816581
  N         1.7403234374       -4.0717857236       -0.0267955851
  B         2.9965051433       -4.7488812009       -0.0344622374
  N         0.4156679711       -2.1863062069        0.3005664901
  B         1.7484117720       -2.6849919392        0.1613445324
  N         2.4283600492        0.7580392423        0.8456076914
  B         3.2182588679       -0.2799792713        0.1992366786
  N         0.2604056159        2.5949261981        0.1293667504
  B         2.1622445383        1.7927989280       -0.1785637502
  N        -0.8000213766        4.7566555982       -0.0186169909
  B         0.4627497572        4.0320116947        0.0002781492
  N         4.2420183603       -3.9952582930       -0.0219054165
  B         5.5092140181       -4.7242450676       -0.0161022337
  N         2.9479476847       -1.7754824667        0.0528193603
  B         4.2756815860       -2.5548506571       -0.0351798264
  N         4.3770197609        0.4087580335       -0.1586051790
  B         5.5654920109       -0.3691336679       -0.0549331439
  N         3.1789836905        2.7205642680       -0.1281614058
  B         4.3541864782        1.9020304412       -0.0760837399
  N         1.7317036565        4.7490602488       -0.0196063688
  B         3.0375852219        4.1009254802       -0.0577792894
  N         6.7603845086       -4.0035100734       -0.0096409231
  B         8.0126734098       -4.7246461304       -0.0186948683
  N         5.5125175752       -1.8232888514       -0.0103349755
  B         6.7721310981       -2.5620044277       -0.0138799991
  N        -5.8342847236        0.3752141756       -0.0216538520
  B        -4.6212270713       -0.3729628081       -0.0673509288
  N        -7.0355939530        2.5914463514       -0.0300214298
  B        -5.8315316310        1.8311552101       -0.0339618830
  N        -8.3167274836        4.7745800663       -0.0232470715
  B        -7.0750856018        4.0327989899       -0.0363753258
  N        -3.3333403724       -4.0032363766       -0.0299445321
  B        -2.0846440006       -4.7402923184       -0.0454284033
  N        -4.5903518127       -1.8267688576       -0.0331888476
  B        -3.3401871145       -2.5572769771       -0.0482395566
  N        -3.4216373824        0.3864626117       -0.1482991294
  B        -2.2068788225       -0.3468548430        0.0540196798
  N        -4.6184113975        2.5776635543       -0.0333204324
  B        -3.4074702340        1.8496239581       -0.0731780329
  N        -5.8257907248        4.7361872548       -0.0406130768
  B        -4.5828969497        4.0200750621       -0.0348963892
  N        -0.8313261369       -4.0779799083       -0.0704164928
  B         0.4486774082       -4.7669343934       -0.0357696754
  N        -2.0755298521       -1.8203226967       -0.0256181302
  B        -0.8910290449       -2.6797801085        0.0503535609
  H         0.7078094061       -1.5811496739       -1.1547233882
  H        -0.5510341509        0.1533778937        1.2776580092
  H         1.7810283655       -0.7757443631       -0.2001027308
  O         0.3693904216        0.1676840999       -0.6937807463
  H         0.2856731088       -1.2840338116        0.6808670702
  H         0.6062575277        1.6596512109       -0.1128570282
  O         1.0209390563        0.1234198617        0.4342351388
  H         1.8541836660        1.3159814469       -1.1986099005
  H         0.3063026096       -0.8899448272       -1.3570924250
  H         0.4457342992       -0.0175700274        1.9566884940
      59
 i =      11, E =     -354.7439521286
  N        -1.2574899985        0.5667627818        0.5854458255
  N        -2.2042586689        2.6389221491       -0.1087033491
  B        -1.0465076497        1.9357436562        0.1851228981
  N        -3.3296424485        4.7570125717       -0.0293827958
  B        -2.0871472327        4.0618341237       -0.0597897123
  N         1.7410379289       -4.0685224578       -0.0262651215
  B         2.9969499965       -4.7486883249       -0.0353477222
  N         0.4115670758       -2.1844105804        0.3218684469
  B         1.7416977169       -2.6812583228        0.1690282262
  N         2.4157664386        0.7547934123        0.8479897720
  B         3.2294166294       -0.2774238712        0.2180774386
  N         0.2518185779        2.5948758063        0.1444845893
  B         2.1801995980        1.7844404870       -0.1882183032
  N        -0.8026424760        4.7570253833       -0.0172634906
  B         0.4582937301        4.0279780184       -0.0001585178
  N         4.2397208451       -3.9904482384       -0.0233197607
  B         5.5064628150       -4.7228945666       -0.0155589305
  N         2.9430573426       -1.7656157052        0.0630439326
  B         4.2701017786       -2.5499826243       -0.0375938769
  N         4.3808879532        0.4115004791       -0.1637247373
  B         5.5698688594       -0.3682286482       -0.0609081780
  N         3.1827297160        2.7163143679       -0.1287423090
  B         4.3593890936        1.9032852661       -0.0814612944
  N         1.7302409891        4.7441104800       -0.0206417829
  B         3.0363103546        4.0992640225       -0.0584484348
  N         6.7588283565       -4.0026386403       -0.0087883399
  B         8.0122253063       -4.7271724127       -0.0186927093
  N         5.5092465714       -1.8212639538       -0.0114733940
  B         6.7693700983       -2.5606438585       -0.0130655301
  N        -5.8306846206        0.3753200909       -0.0208048477
  B        -4.6178329126       -0.3720669444       -0.0706924097
  N        -7.0330052648        2.5930514598       -0.0296450241
  B        -5.8297716892        1.8311352823       -0.0326476275
  N        -8.3185607766        4.7734501975       -0.0221694760
  B        -7.0754490745        4.0349234633       -0.0351784231
  N        -3.3333462628       -4.0022782403       -0.0305141399
  B        -2.0852212753       -4.7412320169       -0.0469277026
  N        -4.5915108015       -1.8251914025       -0.0334940053
  B        -3.3395053569       -2.5550664130       -0.0488814012
  N        -3.4186869307        0.3860528616       -0.1559115900
  B        -2.2074806118       -0.3472949818        0.0648872650
  N        -4.6165256831        2.5766030449       -0.0331068759
  B        -3.4060689543        1.8484993573       -0.0800461914
  N        -5.8257174971        4.7381403140       -0.0403046784
  B        -4.5823641682        4.0205866333       -0.0344281107
  N        -0.8319796020       -4.0772512197       -0.0751022165
  B         0.4484189552       -4.7642956505       -0.0379411197
  N        -2.0740221865       -1.8190616936       -0.0202343264
  B        -0.8904633738       -2.6792916485        0.0525219158
  H         0.7125109073       -1.6021472461       -1.1821349983
  H        -0.5589064393        0.1616763981        1.2929113995
  H         1.7778349032       -0.7772827203       -0.1900761231
  O         0.3697552650        0.1672025258       -0.6987970936
  H         0.2883110243       -1.2786027834        0.6949411667
  H         0.6221933336        1.6797838301       -0.1353212902
  O         1.0226024908        0.1231068656        0.4388560679
  H         1.8542736497        1.3292005464       -1.2091130580
  H         0.3167946246       -0.8998881696       -1.3842235408
  H         0.4416787934       -0.0141692548        1.9608084988
      59
 i =      12, E =     -354.7765396404
  N        -1.2726961559        0.5734564253        0.6249688774
  N        -2.2054351211        2.6354928106       -0.1139057437
  B        -1.0531022164        1.9380062309        0.2203681166
  N        -3.3271733822        4.7561288870       -0.0318593315
  B        -2.0862754755        4.0580030938       -0.0652370572
  N         1.7413624216       -4.0621082584       -0.0257250829
  B         2.9964527593       -4.7469461320       -0.0371466153
  N         0.4036553806       -2.1826182680        0.3676312136
  B         1.7275088880       -2.6726239682        0.1854261517
  N         2.3919398384        0.7520239040        0.8466866920
  B         3.2478661787       -0.2725894977        0.2532693184
  N         0.2383721371        2.5952785759        0.1760266089
  B         2.2115488396        1.7650970754       -0.2008807969
  N        -0.8067790503        4.7588226380       -0.0150423496
  B         0.4493239699        4.0215963005        0.0005405599
  N         4.2355768630       -3.9820727500       -0.0264331515
  B         5.5013366767       -4.7198350458       -0.0145830420
  N         2.9341296516       -1.7461970516        0.0839739849
  B         4.2590849652       -2.5404006428       -0.0415449870
  N         4.3865140051        0.4157038427       -0.1703403557
  B         5.5769127046       -0.3659178866       -0.0722421680
  N         3.1940964479        2.7127966776       -0.1299050806
  B         4.3709569089        1.9047335919       -0.0910839674
  N         1.7269072659        4.7359415706       -0.0233884225
  B         3.0336332907        4.0942794759       -0.0596911239
  N         6.7564720591       -4.0022206965       -0.0069180694
  B         8.0106918216       -4.7310886154       -0.0189070093
  N         5.5041851316       -1.8174215890       -0.0144595637
  B         6.7651178099       -2.5583624743       -0.0117673727
  N        -5.8242265356        0.3764409526       -0.0199525130
  B        -4.6118911298       -0.3712575164       -0.0773990615
  N        -7.0265553862        2.5966331796       -0.0290729880
  B        -5.8252135024        1.8317715514       -0.0302397343
  N        -8.3220772759        4.7716531944       -0.0199852817
  B        -7.0745816332        4.0387359152       -0.0328827134
  N        -3.3346360500       -4.0018695279       -0.0319177046
  B        -2.0861120856       -4.7410671503       -0.0502984956
  N        -4.5932919781       -1.8231991964       -0.0343361509
  B        -3.3389196484       -2.5516546301       -0.0496456974
  N        -3.4125607135        0.3853056425       -0.1709043703
  B        -2.2069082632       -0.3476270876        0.0854466576
  N        -4.6136618644        2.5759642536       -0.0331804690
  B        -3.4048931207        1.8464927859       -0.0932885941
  N        -5.8248738847        4.7415085593       -0.0395489189
  B        -4.5810428392        4.0213385972       -0.0336356864
  N        -0.8332674797       -4.0761184297       -0.0851942788
  B         0.4489123112       -4.7591102539       -0.0422538346
  N        -2.0734233454       -1.8167109991       -0.0092008683
  B        -0.8877203382       -2.6757387823        0.0592633658
  H         0.7172319034       -1.6356190989       -1.2420427831
  H        -0.5749930683        0.1776467609        1.3243185348
  H         1.7709600739       -0.7817488332       -0.1672084671
  O         0.3703223954        0.1664539435       -0.7065947484
  H         0.2923243020       -1.2684145851        0.7248452356
  H         0.6515537436        1.7220219519       -0.1802833614
  O         1.0251882145        0.1226203293        0.4460390652
  H         1.8522196384        1.3527845562       -1.2342558231
  H         0.3416256491       -0.9278406428       -1.4390924926
  H         0.4332977834       -0.0053782745        1.9649300186
      59
 i =      13, E =     -354.7865541413
  N        -1.2771523267        0.5744897476        0.6375291029
  N        -2.2046723683        2.6341598555       -0.1154813435
  B        -1.0544821754        1.9377876750        0.2297968386
  N        -3.3273944175        4.7567485632       -0.0330590433
  B        -2.0866948103        4.0581802766       -0.0667109827
  N         1.7408979134       -4.0594269042       -0.0258973643
  B         2.9953400100       -4.7454555045       -0.0377820926
  N         0.4015060264       -2.1820939383        0.3845786416
  B         1.7225442668       -2.6696087084        0.1912317520
  N         2.3851637843        0.7525880582        0.8438505814
  B         3.2510833454       -0.2715526314        0.2619667323
  N         0.2373816877        2.5945958322        0.1843490759
  B         2.2191934822        1.7610927349       -0.2042515518
  N        -0.8079669908        4.7598692613       -0.0146934599
  B         0.4467016303        4.0211052923        0.0021055649
  N         4.2342866053       -3.9797213918       -0.0275920419
  B         5.5001147485       -4.7185314937       -0.0144221276
  N         2.9320053491       -1.7410701856        0.0900068987
  B         4.2561075868       -2.5376983243       -0.0421001408
  N         4.3868268143        0.4163026740       -0.1697748520
  B         5.5783799057       -0.3651939302       -0.0751711695
  N         3.1977535615        2.7097343709       -0.1303895999
  B         4.3752419977        1.9053243140       -0.0932359316
  N         1.7254955177        4.7340364174       -0.0247075944
  B         3.0330175451        4.0937347987       -0.0598869535
  N         6.7557929179       -4.0022217631       -0.0062044364
  B         8.0100512232       -4.7320834570       -0.0191844931
  N         5.5032451213       -1.8163162145       -0.0159361271
  B         6.7644262509       -2.5582869161       -0.0116531384
  N        -5.8227730154        0.3770047084       -0.0204196896
  B        -4.6105284524       -0.3715628786       -0.0795045691
  N        -7.0235990944        2.5973759297       -0.0290391200
  B        -5.8235275109        1.8324750221       -0.0297137508
  N        -8.3227594990        4.7717153785       -0.0193380001
  B        -7.0739232845        4.0400768702       -0.0322443128
  N        -3.3357045728       -4.0020224317       -0.0325577021
  B        -2.0863406130       -4.7406049261       -0.0516597608
  N        -4.5937299004       -1.8230062771       -0.0347781825
  B        -3.3390953900       -2.5516789931       -0.0495243209
  N        -3.4102759393        0.3850812608       -0.1748623561
  B        -2.2065602992       -0.3482506803        0.0905673666
  N        -4.6126828013        2.5762844664       -0.0335825247
  B        -3.4051167866        1.8462269903       -0.0971379657
  N        -5.8239652667        4.7424217796       -0.0391915488
  B        -4.5808282975        4.0218817903       -0.0335457956
  N        -0.8331370500       -4.0747287777       -0.0886202772
  B         0.4492022793       -4.7576494446       -0.0436648455
  N        -2.0742658859       -1.8159327782       -0.0057304733
  B        -0.8862426960       -2.6739633076        0.0629026271
  H         0.7164640955       -1.6415840589       -1.2647175098
  H        -0.5800347317        0.1816425004        1.3355566833
  H         1.7683797046       -0.7844366264       -0.1579456259
  O         0.3703471626        0.1664212521       -0.7069352804
  H         0.2927227596       -1.2663351062        0.7359447359
  H         0.6581198274        1.7373980311       -0.1933478242
  O         1.0253011359        0.1225990817        0.4463527545
  H         1.8506209093        1.3589142390       -1.2432604563
  H         0.3512086718       -0.9421441319       -1.4580079520
  H         0.4301142961       -0.0010822394        1.9622751074
      59
 i =      14, E =     -354.8042561776
  N        -1.2855243207        0.5759755983        0.6590906299
  N        -2.2027592921        2.6323457445       -0.1180441349
  B        -1.0552500194        1.9367626836        0.2441294050
  N        -3.3283177602        4.7585472491       -0.0356143918
  B        -2.0878494531        4.0589570394       -0.0690802184
  N         1.7394068636       -4.0543847684       -0.0266948338
  B         2.9926129567       -4.7417566189       -0.0390659791
  N         0.3980885603       -2.1818423292        0.4194389774
  B         1.7132948664       -2.6637349402        0.2020682995
  N         2.3730952096        0.7544431016        0.8372484922
  B         3.2541739225       -0.2705928940        0.2741179994
  N         0.2368822970        2.5960057170        0.1983889394
  B         2.2281301326        1.7554914327       -0.2123470009
  N        -0.8101275915        4.7619949653       -0.0142515347
  B         0.4422400929        4.0207237026        0.0060114272
  N         4.2321055005       -3.9758567811       -0.0296997792
  B         5.4978946889       -4.7158424196       -0.0143575579
  N         2.9289350922       -1.7337073877        0.0995502666
  B         4.2516472804       -2.5332867699       -0.0423963100
  N         4.3870399133        0.4171122541       -0.1662767840
  B         5.5800062751       -0.3641566126       -0.0793472684
  N         3.2049416612        2.7069395088       -0.1311885024
  B         4.3827517514        1.9054893567       -0.0958228623
  N         1.7233223764        4.7313587393       -0.0272808390
  B         3.0323949692        4.0914733629       -0.0602423817
  N         6.7548068015       -4.0023454383       -0.0048716039
  B         8.0086641840       -4.7335192032       -0.0199132749
  N         5.5022057107       -1.8147719728       -0.0189825265
  B         6.7634045263       -2.5582871720       -0.0118519663
  N        -5.8205435908        0.3780415093       -0.0221588443
  B        -4.6084987451       -0.3722341036       -0.0831166338
  N        -7.0182613370        2.5991154064       -0.0291374344
  B        -5.8201089386        1.8335099783       -0.0291799816
  N        -8.3235440577        4.7719558675       -0.0183052126
  B        -7.0722156564        4.0422907592       -0.0312649730
  N        -3.3377411155       -4.0028894756       -0.0338769354
  B        -2.0861072413       -4.7387038440       -0.0544073382
  N        -4.5944582991       -1.8231636624       -0.0357411740
  B        -3.3395586902       -2.5521108531       -0.0490141786
  N        -3.4066222175        0.3847908021       -0.1807538220
  B        -2.2059993541       -0.3502292684        0.0979707432
  N        -4.6107566615        2.5772912547       -0.0347131821
  B        -3.4049088569        1.8460099044       -0.1034045925
  N        -5.8226239838        4.7440921644       -0.0384462325
  B        -4.5803838452        4.0231825663       -0.0336438071
  N        -0.8329042031       -4.0719942865       -0.0947351286
  B         0.4497535031       -4.7546444491       -0.0462113344
  N        -2.0762516135       -1.8151491602        0.0000539624
  B        -0.8828644938       -2.6698243380        0.0708458583
  H         0.7140364932       -1.6491131053       -1.3084081159
  H        -0.5887296509        0.1869854118        1.3568740038
  H         1.7630734707       -0.7906934976       -0.1393140255
  O         0.3701717706        0.1666527602       -0.7045237613
  H         0.2923783612       -1.2631101812        0.7579104839
  H         0.6676942898        1.7630065663       -0.2152708124
  O         1.0245014695        0.1227495490        0.4441313257
  H         1.8471635662        1.3685949221       -1.2587721680
  H         0.3683411460       -0.9720351104       -1.4941498333
  H         0.4235140709        0.0081356115        1.9518524776
      59
 i =      15, E =     -354.8194274817
  N        -1.2934642284        0.5777421658        0.6760701635
  N        -2.2006841173        2.6307848044       -0.1200197141
  B        -1.0552674289        1.9364736203        0.2554925000
  N        -3.3288583912        4.7603114714       -0.0380891109
  B        -2.0887464023        4.0595809307       -0.0711019411
  N         1.7377564488       -4.0495497901       -0.0277547060
  B         2.9901558222       -4.7382891360       -0.0403992808
  N         0.3950721792       -2.1819532782        0.4507310175
  B         1.7051524341       -2.6586550538        0.2120023948
  N         2.3621050242        0.7563309434        0.8311149399
  B         3.2562314430       -0.2700577310        0.2831191266
  N         0.2361827915        2.5973802675        0.2115233777
  B         2.2351768207        1.7532577903       -0.2213292048
  N        -0.8122970692        4.7638423824       -0.0137551032
  B         0.4386891682        4.0213944948        0.0095747364
  N         4.2301264771       -3.9722944685       -0.0314831543
  B         5.4957176420       -4.7134823501       -0.0144255192
  N         2.9262374808       -1.7278096704        0.1077265980
  B         4.2481595668       -2.5297596648       -0.0424855694
  N         4.3874310799        0.4179222392       -0.1624322897
  B         5.5814582044       -0.3635327016       -0.0823695416
  N         3.2099119088        2.7034314151       -0.1321585389
  B         4.3887842803        1.9056413440       -0.0973560845
  N         1.7217468618        4.7288639459       -0.0294974212
  B         3.0322462977        4.0901806136       -0.0605392442
  N         6.7537896516       -4.0022185052       -0.0037415656
  B         8.0075694417       -4.7349241397       -0.0206805282
  N         5.5012249507       -1.8134962235       -0.0217385014
  B         6.7623679437       -2.5582201414       -0.0122696543
  N        -5.8186542804        0.3786129670       -0.0241951381
  B        -4.6068779415       -0.3727872865       -0.0861832031
  N        -7.0140315399        2.6003536269       -0.0292600120
  B        -5.8171313537        1.8342712770       -0.0290084806
  N        -8.3240066598        4.7723112150       -0.0174968006
  B        -7.0709529291        4.0443754123       -0.0304912844
  N        -3.3392118187       -4.0034550593       -0.0351203738
  B        -2.0857196910       -4.7372301979       -0.0569985406
  N        -4.5951333409       -1.8231235473       -0.0366783837
  B        -3.3399487595       -2.5526129433       -0.0485676858
  N        -3.4035728883        0.3846068123       -0.1854184617
  B        -2.2057874908       -0.3525318348        0.1038497113
  N        -4.6085454514        2.5779637189       -0.0359316628
  B        -3.4039779346        1.8460461849       -0.1085926215
  N        -5.8216429176        4.7459570968       -0.0377469283
  B        -4.5800699733        4.0246782832       -0.0339183239
  N        -0.8325354586       -4.0689534615       -0.1000706691
  B         0.4499223956       -4.7517604458       -0.0485071149
  N        -2.0774835502       -1.8147282655        0.0047911287
  B        -0.8795877286       -2.6663433661        0.0785591856
  H         0.7135378878       -1.6585313918       -1.3479390138
  H        -0.5963283751        0.1908067078        1.3765219015
  H         1.7576212967       -0.7970672948       -0.1219255340
  O         0.3699473342        0.1669490045       -0.7014379144
  H         0.2914532753       -1.2599380200        0.7781431651
  H         0.6751249355        1.7840192673       -0.2346771287
  O         1.0234781942        0.1229420911        0.4412887235
  H         1.8441238731        1.3768126158       -1.2713216046
  H         0.3814259057       -0.9980643959       -1.5280466677
  H         0.4171836899        0.0168305244        1.9394917422
      59
 i =      16, E =     -354.8467062956
  N        -1.3082162228        0.5811616358        0.7056587399
  N        -2.1963442016        2.6284787039       -0.1235323521
  B        -1.0547280309        1.9362231407        0.2753816561
  N        -3.3297671054        4.7640074178       -0.0431920670
  B        -2.0903321428        4.0604507770       -0.0748408458
  N         1.7340891747       -4.0399477227       -0.0302803882
  B         2.9854728380       -4.7313842770       -0.0432691217
  N         0.3895415483       -2.1807712642        0.5114876515
  B         1.6908656919       -2.6494171223        0.2313735866
  N         2.3420319998        0.7605581197        0.8184308302
  B         3.2586883469       -0.2683834295        0.2980738931
  N         0.2364241017        2.5992027718        0.2373050310
  B         2.2450680307        1.7495669182       -0.2396648065
  N        -0.8163308290        4.7676309640       -0.0126847413
  B         0.4319504430        4.0232027045        0.0167510263
  N         4.2262305562       -3.9656866070       -0.0347715499
  B         5.4912352823       -4.7089367122       -0.0147202529
  N         2.9211052123       -1.7177928601        0.1234799794
  B         4.2418354727       -2.5232768574       -0.0423476883
  N         4.3886991465        0.4193421034       -0.1542751291
  B         5.5838516695       -0.3624407473       -0.0871797948
  N         3.2193713910        2.6998303236       -0.1343390398
  B         4.3990208654        1.9052645163       -0.0990579328
  N         1.7193807280        4.7244940206       -0.0336467372
  B         3.0324428728        4.0869859283       -0.0612172761
  N         6.7518406879       -4.0020831032       -0.0017478040
  B         8.0055648000       -4.7373778358       -0.0223043081
  N         5.4993568851       -1.8113548936       -0.0270510719
  B         6.7602769432       -2.5577574205       -0.0134281294
  N        -5.8151171396        0.3795070454       -0.0287841630
  B        -4.6038571807       -0.3735706331       -0.0918571389
  N        -7.0066869102        2.6029291665       -0.0294622601
  B        -5.8114501257        1.8353623568       -0.0291749480
  N        -8.3246045149        4.7731273288       -0.0161290156
  B        -7.0685827765        4.0479772883       -0.0291556296
  N        -3.3415848937       -4.0046814976       -0.0376231477
  B        -2.0846878279       -4.7340786660       -0.0621562274
  N        -4.5963212435       -1.8231266222       -0.0385992676
  B        -3.3406078589       -2.5533514214       -0.0477882606
  N        -3.3980981952        0.3841861151       -0.1937236863
  B        -2.2055944418       -0.3569526925        0.1141777791
  N        -4.6040595806        2.5794645333       -0.0386114992
  B        -3.4011772370        1.8460855423       -0.1179170749
  N        -5.8202111839        4.7499918972       -0.0363913527
  B        -4.5793578964        4.0276153312       -0.0347454620
  N        -0.8318629874       -4.0627245789       -0.1101484572
  B         0.4499893382       -4.7459216967       -0.0529416525
  N        -2.0789757382       -1.8145955474        0.0132213738
  B        -0.8739268341       -2.6599598618        0.0941054334
  H         0.7161813415       -1.6834396976       -1.4225809717
  H        -0.6113354372        0.1973983429        1.4142303133
  H         1.7458284883       -0.8100102366       -0.0876564782
  O         0.3694725915        0.1675756399       -0.6949105263
  H         0.2887910464       -1.2540564232        0.8169859444
  H         0.6866575668        1.8231249146       -0.2711794443
  O         1.0213136945        0.1233493689        0.4352758630
  H         1.8383082592        1.3920294584       -1.2935009505
  H         0.4018350148       -1.0438117787       -1.5945651456
  H         0.4045664986        0.0337216005        1.9115776386
      59
 i =      17, E =     -354.8512594297
  N        -1.3099202904        0.5814691255        0.7117543810
  N        -2.1949189817        2.6287293982       -0.1240392658
  B        -1.0540911078        1.9360861289        0.2772641167
  N        -3.3299092761        4.7652528084       -0.0446974516
  B        -2.0904220975        4.0605716742       -0.0754013953
  N         1.7325850830       -4.0371705898       -0.0311309459
  B         2.9848725196       -4.7300238582       -0.0442211187
  N         0.3887348294       -2.1803866457        0.5206375412
  B         1.6909088850       -2.6485313118        0.2354317826
  N         2.3407003622        0.7619726119        0.8152371669
  B         3.2572676174       -0.2665503800        0.2984948701
  N         0.2391156018        2.5983577962        0.2407190187
  B         2.2443523001        1.7513212263       -0.2432541037
  N        -0.8170102585        4.7684726473       -0.0123602014
  B         0.4311568739        4.0239195884        0.0188065204
  N         4.2251297457       -3.9646796300       -0.0352952594
  B         5.4902999233       -4.7081018213       -0.0149701717
  N         2.9201275549       -1.7176064296        0.1274138036
  B         4.2410441183       -2.5223464044       -0.0418211951
  N         4.3893084694        0.4192693221       -0.1519256145
  B         5.5839706713       -0.3622300144       -0.0869867780
  N         3.2194777045        2.6991896267       -0.1355420801
  B         4.3993766231        1.9051405364       -0.0979168956
  N         1.7192810949        4.7242570998       -0.0343737373
  B         3.0329012705        4.0870378290       -0.0613882188
  N         6.7513524269       -4.0019669815       -0.0016237143
  B         8.0052857939       -4.7378278534       -0.0228023863
  N         5.4988738477       -1.8112285016       -0.0281699168
  B         6.7598861282       -2.5575573544       -0.0140769718
  N        -5.8146174738        0.3794223242       -0.0305147003
  B        -4.6033643516       -0.3733567683       -0.0928193910
  N        -7.0060272857        2.6031829966       -0.0293943380
  B        -5.8105762638        1.8355196794       -0.0298186055
  N        -8.3241048281        4.7739667649       -0.0161274338
  B        -7.0684702474        4.0482488243       -0.0290659313
  N        -3.3414461876       -4.0046482110       -0.0382986719
  B        -2.0846445101       -4.7337103586       -0.0633279537
  N        -4.5962698388       -1.8231903260       -0.0391444589
  B        -3.3408470270       -2.5536127297       -0.0477929438
  N        -3.3974867621        0.3838730708       -0.1949513166
  B        -2.2056448416       -0.3569242749        0.1154102894
  N        -4.6028125401        2.5799454410       -0.0396097833
  B        -3.3997355198        1.8461015788       -0.1189838633
  N        -5.8201085192        4.7515018485       -0.0361604596
  B        -4.5791871642        4.0282110230       -0.0352977062
  N        -0.8312845457       -4.0601859067       -0.1119126823
  B         0.4495898143       -4.7449996332       -0.0538081560
  N        -2.0780431975       -1.8152787288        0.0142264523
  B        -0.8743511376       -2.6593938753        0.0979033944
  H         0.7210580717       -1.6972569523       -1.4334943541
  H        -0.6152818396        0.1981537561        1.4207751922
  H         1.7416850641       -0.8125617251       -0.0798172152
  O         0.3693295148        0.1677644936       -0.6929433201
  H         0.2871223827       -1.2514880171        0.8252810750
  H         0.6849699802        1.8300221951       -0.2763775721
  O         1.0206613635        0.1234721131        0.4334637236
  H         1.8369779505        1.3941702175       -1.2962142674
  H         0.3996615933       -1.0451468259       -1.6078424629
  H         0.4018857532        0.0369894266        1.9012576642
      59
 i =      18, E =     -354.8603715438
  N        -1.3154588430        0.5828328359        0.7230674911
  N        -2.1929534262        2.6279946636       -0.1253555497
  B        -1.0535342170        1.9357380895        0.2841394789
  N        -3.3302235642        4.7667454720       -0.0469316842
  B        -2.0909923949        4.0611338889       -0.0767607386
  N         1.7311948799       -4.0336383326       -0.0322505252
  B         2.9829400751       -4.7272407409       -0.0455045031
  N         0.3868178801       -2.1792688123        0.5423987808
  B         1.6863326683       -2.6450006039        0.2429294117
  N         2.3340722839        0.7639909753        0.8100841939
  B         3.2575637591       -0.2656577501        0.3030716952
  N         0.2398954343        2.5993382379        0.2499467593
  B         2.2467340585        1.7507053322       -0.2497157742
  N        -0.8183673682        4.7697998813       -0.0118580859
  B         0.4289213831        4.0245669083        0.0218066158
  N         4.2236418774       -3.9623300797       -0.0365143852
  B         5.4885862160       -4.7063526514       -0.0151594399
  N         2.9185402971       -1.7143458874        0.1340074217
  B         4.2386836733       -2.5199756800       -0.0414466546
  N         4.3897656931        0.4197744285       -0.1485320043
  B         5.5847828756       -0.3619140087       -0.0883550055
  N         3.2225178193        2.6981289358       -0.1367702079
  B         4.4026614590        1.9049853269       -0.0979758469
  N         1.7184793919        4.7228547344       -0.0358862728
  B         3.0331409190        4.0860847547       -0.0617170042
  N         6.7506109660       -4.0019194645       -0.0010073089
  B         8.0045973832       -4.7386039923       -0.0235002490
  N         5.4981992278       -1.8104798302       -0.0302329221
  B         6.7591373097       -2.5573664030       -0.0147210816
  N        -5.8133813862        0.3797837390       -0.0326547848
  B        -4.6023255312       -0.3736468695       -0.0949732340
  N        -7.0036218084        2.6040178603       -0.0293913094
  B        -5.8084939033        1.8359723339       -0.0301856889
  N        -8.3241669036        4.7743456766       -0.0157499118
  B        -7.0675549830        4.0495358398       -0.0286451851
  N        -3.3422754420       -4.0051146471       -0.0393615218
  B        -2.0840489019       -4.7322862401       -0.0653849874
  N        -4.5966326095       -1.8231953391       -0.0399712147
  B        -3.3409918362       -2.5539025343       -0.0476002235
  N        -3.3955435541        0.3837687442       -0.1979902667
  B        -2.2055090820       -0.3583490481        0.1190639856
  N        -4.6010048143        2.5805346494       -0.0408935966
  B        -3.3984812708        1.8461292272       -0.1222338934
  N        -5.8196316258        4.7530279673       -0.0356985195
  B        -4.5789228056        4.0294559404       -0.0358258478
  N        -0.8311383977       -4.0577646386       -0.1156747279
  B         0.4494636952       -4.7425672194       -0.0554986173
  N        -2.0785737634       -1.8151513660        0.0171737407
  B        -0.8724364719       -2.6569588731        0.1041146827
  H         0.7222232040       -1.7069835481       -1.4606500962
  H        -0.6218606410        0.2002719442        1.4344805462
  H         1.7360789291       -0.8172071800       -0.0656671999
  O         0.3690474967        0.1681367427       -0.6890657636
  H         0.2857125996       -1.2489901973        0.8412337288
  H         0.6878784750        1.8438827313       -0.2888268771
  O         1.0193755552        0.1237140541        0.4298918192
  H         1.8342271222        1.3992681755       -1.3048165947
  H         0.4060673224       -1.0617762634       -1.6326104257
  H         0.3967573346        0.0435366900        1.8870529670
      59
 i =      19, E =     -354.8620685391
  N        -1.3166301569        0.5831560028        0.7256434268
  N        -2.1921819620        2.6280056067       -0.1256343207
  B        -1.0531385197        1.9355557135        0.2850235023
  N        -3.3303014546        4.7672765439       -0.0477398767
  B        -2.0910311822        4.0613457694       -0.0770218195
  N         1.7306772378       -4.0326112388       -0.0326140186
  B         2.9825349147       -4.7265679969       -0.0459905175
  N         0.3865438506       -2.1784811154        0.5465698620
  B         1.6863410461       -2.6443760795        0.2447683785
  N         2.3336152642        0.7648837361        0.8084823911
  B         3.2569455379       -0.2650540025        0.3030436320
  N         0.2408673383        2.5994167791        0.2511164823
  B         2.2458818167        1.7514035733       -0.2510171659
  N        -0.8185416410        4.7700834428       -0.0116504408
  B         0.4287108811        4.0248276062        0.0227684781
  N         4.2232175205       -3.9619202686       -0.0367689084
  B         5.4881933702       -4.7060002425       -0.0152821476
  N         2.9184201357       -1.7142388137        0.1361039154
  B         4.2382659261       -2.5195455584       -0.0410322197
  N         4.3899347737        0.4198112821       -0.1474196849
  B         5.5848479801       -0.3618695739       -0.0882133656
  N         3.2226213027        2.6981715605       -0.1374532031
  B         4.4027627691        1.9049329803       -0.0974081179
  N         1.7184335641        4.7228068612       -0.0361766237
  B         3.0333329991        4.0860734403       -0.0618653273
  N         6.7504292508       -4.0018786137       -0.0010022075
  B         8.0044685040       -4.7387024078       -0.0237443599
  N         5.4980397393       -1.8104106689       -0.0307629607
  B         6.7589983809       -2.5572966848       -0.0150737775
  N        -5.8131946422        0.3798326820       -0.0335549013
  B        -4.6021472173       -0.3736093250       -0.0954882044
  N        -7.0034101040        2.6041360917       -0.0293089156
  B        -5.8080942612        1.8360953203       -0.0305694551
  N        -8.3239590953        4.7746389234       -0.0158059748
  B        -7.0674013765        4.0496760597       -0.0286318711
  N        -3.3422856657       -4.0051567569       -0.0397239529
  B        -2.0838962668       -4.7319316446       -0.0659422146
  N        -4.5966080934       -1.8232402657       -0.0402611730
  B        -3.3410373810       -2.5539894625       -0.0476577212
  N        -3.3952635263        0.3837060589       -0.1986033634
  B        -2.2055195742       -0.3582599320        0.1196710908
  N        -4.6004907339        2.5807532622       -0.0414540574
  B        -3.3979026462        1.8461514570       -0.1227022802
  N        -5.8196000446        4.7535667425       -0.0356457938
  B        -4.5788326462        4.0297830139       -0.0361629500
  N        -0.8310276388       -4.0568178596       -0.1164569171
  B         0.4492830922       -4.7419947374       -0.0558950555
  N        -2.0784219055       -1.8151942819        0.0176562592
  B        -0.8724712906       -2.6565113745        0.1058039446
  H         0.7231627017       -1.7105495288       -1.4654716346
  H        -0.6241803327        0.2003661528        1.4371294109
  H         1.7336618497       -0.8179234348       -0.0612674625
  O         0.3688908356        0.1683435272       -0.6869117805
  H         0.2849617346       -1.2480808561        0.8460344306
  H         0.6869944623        1.8463402787       -0.2902873325
  O         1.0186612885        0.1238484523        0.4279076258
  H         1.8331680170        1.3998553509       -1.3066260352
  H         0.4057551996       -1.0638843943       -1.6380307159
  H         0.3953378920        0.0451882479        1.8803515474
      59
 i =      20, E =     -354.8667193722
  N        -1.3198667901        0.5840314027        0.7321657804
  N        -2.1906744456        2.6277565038       -0.1264095767
  B        -1.0525734715        1.9353287088        0.2883499863
  N        -3.3305032057        4.7683679734       -0.0494240126
  B        -2.0912335854        4.0617413689       -0.0777828501
  N         1.7295987089       -4.0301967664       -0.0333429529
  B         2.9814998314       -4.7249424258       -0.0469670611
  N         0.3856501922       -2.1773141828        0.5586219002
  B         1.6847871587       -2.6424561319        0.2493151834
  N         2.3309455139        0.7666579736        0.8049553571
  B         3.2564134105       -0.2641788304        0.3045317509
  N         0.2420195844        2.5998258285        0.2554094026
  B         2.2457677744        1.7520760351       -0.2547144384
  N        -0.8191695303        4.7708493946       -0.0112286641
  B         0.4277791654        4.0254209474        0.0247886426
  N         4.2222568492       -3.9606862794       -0.0374691866
  B         5.4872179835       -4.7050627305       -0.0154776477
  N         2.9178595630       -1.7130404997        0.1407127805
  B         4.2370294922       -2.5182800190       -0.0403737944
  N         4.3902568292        0.4200344125       -0.1450448504
  B         5.5851953072       -0.3616942179       -0.0885312102
  N         3.2236592807        2.6976898121       -0.1386869351
  B         4.4039765300        1.9048797848       -0.0968429339
  N         1.7181175410        4.7222976408       -0.0369855556
  B         3.0335949412        4.0858117948       -0.0621628848
  N         6.7499826320       -4.0018042761       -0.0008037594
  B         8.0040806459       -4.7390730811       -0.0242508753
  N         5.4976503499       -1.8100827095       -0.0320420922
  B         6.7586033436       -2.5571673376       -0.0156935011
  N        -5.8125740709        0.3800149754       -0.0352974491
  B        -4.6015977082       -0.3736556730       -0.0968320167
  N        -7.0023453935        2.6045461227       -0.0291913540
  B        -5.8069812004        1.8364101419       -0.0311349415
  N        -8.3237409148        4.7751376050       -0.0157584170
  B        -7.0669441850        4.0502577089       -0.0284812817
  N        -3.3425633181       -4.0053226315       -0.0405065867
  B        -2.0836041246       -4.7311412437       -0.0672434580
  N        -4.5967060525       -1.8232967344       -0.0408783382
  B        -3.3411704158       -2.5541791095       -0.0476743692
  N        -3.3943172293        0.3836052532       -0.2003488665
  B        -2.2055916438       -0.3586041330        0.1215821415
  N        -4.5993374716        2.5812150846       -0.0425396749
  B        -3.3968662981        1.8462059128       -0.1243410381
  N        -5.8193786995        4.7547108881       -0.0354592040
  B        -4.5786419612        4.0305400045       -0.0367430691
  N        -0.8307854540       -4.0548470886       -0.1185580913
  B         0.4490602251       -4.7406134036       -0.0568977807
  N        -2.0784414430       -1.8151463099        0.0192328861
  B        -0.8718324607       -2.6551228611        0.1097114533
  H         0.7244002999       -1.7173382231       -1.4796633239
  H        -0.6291147166        0.2010903250        1.4445672188
  H         1.7288751482       -0.8199906304       -0.0512608298
  O         0.3685920553        0.1687379014       -0.6828037559
  H         0.2836494321       -1.2462210921        0.8570849452
  H         0.6870548853        1.8534932880       -0.2958810742
  O         1.0172990563        0.1241047734        0.4241234201
  H         1.8309626044        1.4021328286       -1.3115176493
  H         0.4075564232       -1.0717116507       -1.6522376105
  H         0.3920330109        0.0492681662        1.8675018689
      59
 i =      21, E =     -354.9022807771
  N        -1.3605693551        0.5955533124        0.8094020645
  N        -2.1717944272        2.6250783544       -0.1364589578
  B        -1.0460764095        1.9332227415        0.3292718093
  N        -3.3329044110        4.7819390640       -0.0713851232
  B        -2.0934491554        4.0665652160       -0.0874377845
  N         1.7160161773       -3.9995592604       -0.0420035650
  B         2.9688235104       -4.7046184144       -0.0595186020
  N         0.3749171299       -2.1616353491        0.7064237192
  B         1.6674036954       -2.6181885047        0.3062035378
  N         2.3006995960        0.7911223374        0.7588529221
  B         3.2489489391       -0.2535045590        0.3212259706
  N         0.2559077704        2.6049100086        0.3061416277
  B         2.2415614306        1.7614500317       -0.3015978262
  N        -0.8264509999        4.7803360417       -0.0055620793
  B         0.4169203934        4.0333717766        0.0498453098
  N         4.2105619530       -3.9458728919       -0.0462755895
  B         5.4752699487       -4.6936375142       -0.0179903687
  N         2.9127153365       -1.6996622686        0.1991862872
  B         4.2219596047       -2.5027091376       -0.0306007578
  N         4.3944915146        0.4229897890       -0.1146969762
  B         5.5893016104       -0.3593685629       -0.0919678097
  N         3.2355842307        2.6927584048       -0.1555332702
  B         4.4180888691        1.9043823671       -0.0894316180
  N         1.7145574228        4.7166428217       -0.0467348276
  B         3.0369157886        4.0826713993       -0.0663758605
  N         6.7445238311       -4.0008925034        0.0012846437
  B         7.9992031561       -4.7432134457       -0.0307208620
  N         5.4930837500       -1.8061142233       -0.0481178730
  B         6.7537545372       -2.5554728231       -0.0239191969
  N        -5.8049695284        0.3824752430       -0.0580803909
  B        -4.5948443804       -0.3739236854       -0.1143739784
  N        -6.9896948541        2.6099057072       -0.0272688351
  B        -5.7933033532        1.8404652096       -0.0388631294
  N        -8.3208688844        4.7814629473       -0.0155852090
  B        -7.0611716825        4.0573805541       -0.0268015241
  N        -3.3458952368       -4.0072180078       -0.0507871357
  B        -2.0799468574       -4.7209175314       -0.0835641901
  N        -4.5978298844       -1.8240876081       -0.0489995576
  B        -3.3430097311       -2.5563058332       -0.0482356099
  N        -3.3832951626        0.3824845384       -0.2228161462
  B        -2.2077955072       -0.3616733496        0.1453488338
  N        -4.5851012594        2.5872759647       -0.0569752687
  B        -3.3838141300        1.8470539981       -0.1447856469
  N        -5.8167250997        4.7690309852       -0.0335930101
  B        -4.5761837561        4.0399697310       -0.0447218235
  N        -0.8276483525       -4.0292327936       -0.1443483705
  B         0.4462924513       -4.7233114319       -0.0693023075
  N        -2.0785209870       -1.8140331637        0.0394319559
  B        -0.8642187301       -2.6369839552        0.1584720945
  H         0.7387772704       -1.7994492003       -1.6505046560
  H        -0.6942102654        0.2084919831        1.5351531455
  H         1.6641156123       -0.8408071037        0.0807058823
  O         0.3643469648        0.1743411980       -0.6244366627
  H         0.2664695208       -1.2231828947        1.0010668684
  H         0.6859156880        1.9392111426       -0.3609833515
  O         0.9979443684        0.1277466009        0.3703571678
  H         1.8013876275        1.4285216036       -1.3714978510
  H         0.4269801487       -1.1642357861       -1.8271377247
  H         0.3507116636        0.1011983918        1.6933966329
      59
 i =      22, E =     -354.9048497672
  N        -1.3598162797        0.5957952224        0.8171772862
  N        -2.1704515965        2.6254499239       -0.1374640703
  B        -1.0473189539        1.9346990996        0.3324866850
  N        -3.3329253911        4.7828398347       -0.0730597173
  B        -2.0932840140        4.0667762355       -0.0883668017
  N         1.7153980959       -3.9968462663       -0.0417573452
  B         2.9684796726       -4.7034999195       -0.0607063130
  N         0.3740914018       -2.1621873153        0.7079970036
  B         1.6689246575       -2.6171808040        0.3106683393
  N         2.3045584547        0.7958904426        0.7542289441
  B         3.2468327325       -0.2516567911        0.3215525200
  N         0.2565798074        2.6035582164        0.3084222542
  B         2.2407473327        1.7628872882       -0.3061717109
  N        -0.8265230275        4.7809414032       -0.0049328066
  B         0.4170149858        4.0344568472        0.0514658924
  N         4.2101105466       -3.9455252495       -0.0469703662
  B         5.4747630952       -4.6930952818       -0.0182191037
  N         2.9140703565       -1.7008220665        0.2012696606
  B         4.2214922032       -2.5018298199       -0.0283694983
  N         4.3951560281        0.4232106833       -0.1111873434
  B         5.5893393879       -0.3587173083       -0.0916673393
  N         3.2356241112        2.6936924511       -0.1581434051
  B         4.4178913479        1.9048866167       -0.0886797822
  N         1.7144549899        4.7171629309       -0.0470766336
  B         3.0372390588        4.0827788419       -0.0671742914
  N         6.7441631449       -4.0005662125        0.0010277443
  B         7.9988548754       -4.7429717164       -0.0313267881
  N         5.4928874131       -1.8058542261       -0.0493388878
  B         6.7534731474       -2.5552045825       -0.0249131483
  N        -5.8044126710        0.3827401598       -0.0604137337
  B        -4.5940659444       -0.3732052777       -0.1168656818
  N        -6.9890945906        2.6106948572       -0.0265005610
  B        -5.7926435797        1.8408698299       -0.0399204719
  N        -8.3202896374        4.7824665181       -0.0157959059
  B        -7.0609169283        4.0577481270       -0.0267366455
  N        -3.3458946086       -4.0068061029       -0.0520393151
  B        -2.0799366557       -4.7201551397       -0.0845566851
  N        -4.5975614405       -1.8240329538       -0.0500219252
  B        -3.3433765237       -2.5561533486       -0.0486009017
  N        -3.3827400166        0.3820588652       -0.2257064449
  B        -2.2089631539       -0.3595466146        0.1483949381
  N        -4.5842218247        2.5878245584       -0.0586267780
  B        -3.3828134326        1.8472743355       -0.1463050433
  N        -5.8166817358        4.7698600628       -0.0338990881
  B        -4.5759279147        4.0404921769       -0.0459404555
  N        -0.8270178400       -4.0266904461       -0.1451367918
  B         0.4458938684       -4.7224174690       -0.0700360700
  N        -2.0778887767       -1.8132891088        0.0428404147
  B        -0.8646882176       -2.6359444814        0.1621222291
  H         0.7401817722       -1.8055421079       -1.6576544788
  H        -0.7006336016        0.2092397571        1.5420232767
  H         1.6560709449       -0.8385758424        0.0922118239
  O         0.3641753608        0.1745677063       -0.6220772249
  H         0.2639535240       -1.2245487666        1.0118595612
  H         0.6837281003        1.9458381100       -0.3665946712
  O         0.9971619724        0.1278938186        0.3681837148
  H         1.8000768015        1.4319281216       -1.3711208627
  H         0.4270491644       -1.1666541249       -1.8338393786
  H         0.3528077438        0.1055615031        1.6795501924
      59
 i =      23, E =     -354.9079417067
  N        -1.3601682307        0.5969835339        0.8256469650
  N        -2.1692838316        2.6257425064       -0.1388423876
  B        -1.0480575320        1.9356200306        0.3371269769
  N        -3.3328525240        4.7837552440       -0.0751864306
  B        -2.0931276108        4.0674713780       -0.0895448777
  N         1.7149801696       -3.9944576127       -0.0414167523
  B         2.9678118325       -4.7018751027       -0.0621567528
  N         0.3738836120       -2.1608860033        0.7111705812
  B         1.6707260750       -2.6157526672        0.3157288439
  N         2.3081196457        0.8012404423        0.7496121427
  B         3.2452478404       -0.2504831899        0.3214987819
  N         0.2574200335        2.6032660020        0.3114909878
  B         2.2402671889        1.7654408795       -0.3110881279
  N        -0.8265570453        4.7815092159       -0.0041617158
  B         0.4169301790        4.0352588779        0.0536079106
  N         4.2097560027       -3.9450326859       -0.0477884703
  B         5.4740658504       -4.6922875039       -0.0185206073
  N         2.9158498881       -1.7015613731        0.2044990322
  B         4.2209174871       -2.5008720732       -0.0256380398
  N         4.3957651132        0.4238432566       -0.1067907745
  B         5.5895721376       -0.3582591031       -0.0912309340
  N         3.2358411463        2.6947240676       -0.1616294104
  B         4.4181570319        1.9055872492       -0.0877245103
  N         1.7144292270        4.7176292828       -0.0474755808
  B         3.0377009439        4.0835174375       -0.0682120513
  N         6.7437723069       -4.0002098097        0.0007084085
  B         7.9985028030       -4.7424259083       -0.0321233107
  N         5.4928531032       -1.8053392214       -0.0507925646
  B         6.7531420362       -2.5547173661       -0.0262261926
  N        -5.8036913494        0.3832552551       -0.0634154455
  B        -4.5934163371       -0.3728131118       -0.1200983319
  N        -6.9886734264        2.6113722991       -0.0255002606
  B        -5.7918454819        1.8413806801       -0.0412683329
  N        -8.3198017756        4.7834316904       -0.0160524615
  B        -7.0605071951        4.0584562043       -0.0266628680
  N        -3.3460484001       -4.0064283643       -0.0536882402
  B        -2.0794918800       -4.7187896895       -0.0858262861
  N        -4.5974131242       -1.8236863817       -0.0514491688
  B        -3.3433391857       -2.5557039278       -0.0489422716
  N        -3.3816451791        0.3823377696       -0.2293029154
  B        -2.2096257196       -0.3575729360        0.1526615350
  N        -4.5830406778        2.5883522896       -0.0607732435
  B        -3.3817555602        1.8475255603       -0.1483599321
  N        -5.8165258309        4.7708271952       -0.0343772972
  B        -4.5756528938        4.0413475225       -0.0475068472
  N        -0.8269072021       -4.0244831173       -0.1461161873
  B         0.4456450612       -4.7208302420       -0.0708929366
  N        -2.0778864894       -1.8119337403        0.0474199582
  B        -0.8655053833       -2.6347368002        0.1661623675
  H         0.7411076405       -1.8114702218       -1.6670708011
  H        -0.7084459787        0.2098468881        1.5516916604
  H         1.6453297309       -0.8352489539        0.1070844237
  O         0.3639600599        0.1748519127       -0.6191169630
  H         0.2607702905       -1.2275292276        1.0254175699
  H         0.6809502601        1.9537754562       -0.3739681996
  O         0.9961803530        0.1280785296        0.3654567955
  H         1.7978456066        1.4359745169       -1.3718486217
  H         0.4279767941       -1.1713571988       -1.8417621911
  H         0.3557649240        0.1112151231        1.6613940493
      59
 i =      24, E =     -354.9123215134
  N        -1.3614294545        0.5988228511        0.8353841608
  N        -2.1676134724        2.6256490627       -0.1403914950
  B        -1.0483544868        1.9366715539        0.3434190931
  N        -3.3328184528        4.7851481440       -0.0778463806
  B        -2.0928991889        4.0683890749       -0.0910520664
  N         1.7144483968       -3.9920450461       -0.0407352620
  B         2.9672843097       -4.7002438447       -0.0638600078
  N         0.3744948906       -2.1598692998        0.7161221989
  B         1.6728787350       -2.6135716926        0.3209545586
  N         2.3104480956        0.8063731775        0.7463313976
  B         3.2446261530       -0.2502917463        0.3210092683
  N         0.2586470344        2.6038046025        0.3152400048
  B         2.2398368631        1.7688076006       -0.3158021056
  N        -0.8265685117        4.7823237042       -0.0032711770
  B         0.4165679036        4.0361111322        0.0563794943
  N         4.2093827890       -3.9441832924       -0.0486875478
  B         5.4733303080       -4.6914093085       -0.0189174176
  N         2.9183207218       -1.7018728500        0.2098116159
  B         4.2203974081       -2.4997602813       -0.0223703708
  N         4.3967848857        0.4249015718       -0.1015981315
  B         5.5900469413       -0.3576740773       -0.0906248108
  N         3.2372926729        2.6968172057       -0.1661270120
  B         4.4187331566        1.9064277826       -0.0865264285
  N         1.7144209856        4.7181601741       -0.0479105247
  B         3.0381920869        4.0848841673       -0.0696570666
  N         6.7433663508       -3.9995481749        0.0003167796
  B         7.9980567309       -4.7417370983       -0.0332146397
  N         5.4930134737       -1.8046696749       -0.0523853858
  B         6.7528239771       -2.5539787944       -0.0280024923
  N        -5.8028423253        0.3838815618       -0.0672473480
  B        -4.5925169933       -0.3723109044       -0.1244512005
  N        -6.9879512343        2.6122365936       -0.0241177568
  B        -5.7908402462        1.8421337721       -0.0429872554
  N        -8.3191824858        4.7849064132       -0.0163347576
  B        -7.0600298553        4.0594074624       -0.0265790438
  N        -3.3460173968       -4.0056410745       -0.0559340489
  B        -2.0792267067       -4.7174775889       -0.0873753046
  N        -4.5972631863       -1.8231730153       -0.0535804100
  B        -3.3432217912       -2.5548197612       -0.0491111847
  N        -3.3796825068        0.3828169460       -0.2334681411
  B        -2.2099549913       -0.3554427630        0.1584343239
  N        -4.5819709514        2.5890862136       -0.0635706665
  B        -3.3806314803        1.8479714352       -0.1513173811
  N        -5.8162284425        4.7724727226       -0.0352018926
  B        -4.5751867747        4.0423114813       -0.0495489005
  N        -0.8269137803       -4.0221136009       -0.1471482840
  B         0.4457008868       -4.7188969353       -0.0718261913
  N        -2.0784743176       -1.8102003014        0.0539947090
  B        -0.8662186676       -2.6331485415        0.1705237002
  H         0.7418325582       -1.8179960843       -1.6793130896
  H        -0.7178633828        0.2105166980        1.5655153524
  H         1.6304427911       -0.8301098810        0.1264138000
  O         0.3637417468        0.1751401591       -0.6161152145
  H         0.2564794016       -1.2309301303        1.0431080146
  H         0.6772479680        1.9638206763       -0.3837520566
  O         0.9951850121        0.1282658442        0.3626916507
  H         1.7942358025        1.4411148114       -1.3748314709
  H         0.4297899977       -1.1785761959       -1.8512927423
  H         0.3600423808        0.1187466589        1.6380085070
      59
 i =      25, E =     -354.9177856421
  N        -1.3615752858        0.6002912003        0.8461209568
  N        -2.1656127768        2.6255086829       -0.1416464141
  B        -1.0482535357        1.9380307033        0.3500326403
  N        -3.3325478171        4.7861822097       -0.0804908569
  B        -2.0926732295        4.0690778072       -0.0926012151
  N         1.7143433418       -3.9896940678       -0.0397577039
  B         2.9669260729       -4.6985595650       -0.0653780119
  N         0.3751704022       -2.1584631282        0.7225840258
  B         1.6754423170       -2.6113430903        0.3248998923
  N         2.3115924349        0.8099721302        0.7448593040
  B         3.2445074176       -0.2505274581        0.3206414304
  N         0.2603117072        2.6042866403        0.3185155135
  B         2.2395796861        1.7720376778       -0.3191213233
  N        -0.8266729127        4.7831786827       -0.0024895165
  B         0.4161781963        4.0374580754        0.0591773632
  N         4.2091987947       -3.9433951740       -0.0494576224
  B         5.4727819240       -4.6903307899       -0.0193384338
  N         2.9213665009       -1.7021918955        0.2165857561
  B         4.2201076778       -2.4985881107       -0.0191024607
  N         4.3979803001        0.4260809502       -0.0969605849
  B         5.5907895093       -0.3570416530       -0.0900317787
  N         3.2389881642        2.6985925198       -0.1706075599
  B         4.4198001916        1.9074633689       -0.0853263396
  N         1.7142077796        4.7187584797       -0.0482770507
  B         3.0388154688        4.0868682974       -0.0712249498
  N         6.7430337187       -3.9988005870       -0.0000850021
  B         7.9977801724       -4.7408378927       -0.0344544318
  N         5.4933102007       -1.8039125449       -0.0536871936
  B         6.7526758081       -2.5530844822       -0.0299648791
  N        -5.8017392728        0.3845925438       -0.0711122658
  B        -4.5912483109       -0.3715875079       -0.1292080742
  N        -6.9869443246        2.6132444797       -0.0225254368
  B        -5.7899758805        1.8428429819       -0.0447568936
  N        -8.3185986610        4.7863766873       -0.0165505086
  B        -7.0593906865        4.0606361633       -0.0265041138
  N        -3.3460198066       -4.0046391218       -0.0584153633
  B        -2.0790630219       -4.7160609716       -0.0888972314
  N        -4.5970911306       -1.8224661080       -0.0562408155
  B        -3.3432694203       -2.5537523055       -0.0489431204
  N        -3.3774937772        0.3832067580       -0.2371433198
  B        -2.2102435005       -0.3535801839        0.1644879325
  N        -4.5809339591        2.5899402148       -0.0665806743
  B        -3.3795632205        1.8484672411       -0.1547058777
  N        -5.8157934929        4.7739141353       -0.0363312693
  B        -4.5748760591        4.0434596644       -0.0517296038
  N        -0.8269186736       -4.0198158787       -0.1479354876
  B         0.4458435563       -4.7168683291       -0.0725951126
  N        -2.0789393353       -1.8086252574        0.0617916923
  B        -0.8664550347       -2.6316963422        0.1743388167
  H         0.7430320760       -1.8255691371       -1.6917758270
  H        -0.7275631747        0.2117474648        1.5807403857
  H         1.6135194286       -0.8239633613        0.1467505717
  O         0.3636103897        0.1753137198       -0.6143089505
  H         0.2519174018       -1.2352340213        1.0615604491
  H         0.6730968962        1.9745216166       -0.3941692823
  O         0.9945861480        0.1283785878        0.3610277422
  H         1.7902422145        1.4468691708       -1.3792207895
  H         0.4315034953       -1.1856978065       -1.8609090354
  H         0.3647893307        0.1269674212        1.6139443859
      59
 i =      26, E =     -354.9206410181
  N        -1.3612154306        0.6009407546        0.8523819937
  N        -2.1646651993        2.6255434108       -0.1423337266
  B        -1.0483884248        1.9386549426        0.3534602532
  N        -3.3324481152        4.7867380833       -0.0818814516
  B        -2.0924891662        4.0693952361       -0.0934062333
  N         1.7142065066       -3.9881806727       -0.0393582112
  B         2.9667466090       -4.6976317825       -0.0661999793
  N         0.3753369339       -2.1581981444        0.7253670634
  B         1.6767633180       -2.6100498120        0.3275661271
  N         2.3133209985        0.8125166242        0.7428602719
  B         3.2438116753       -0.2500201094        0.3207469720
  N         0.2611773103        2.6043024962        0.3202657963
  B         2.2391017775        1.7733644003       -0.3215886273
  N        -0.8267313413        4.7836572771       -0.0020569330
  B         0.4160662080        4.0381882493        0.0606205202
  N         4.2090982553       -3.9430373434       -0.0499116770
  B         5.4724231567       -4.6897422583       -0.0195577944
  N         2.9230261413       -1.7027965654        0.2197675370
  B         4.2198940370       -2.4979290495       -0.0172008596
  N         4.3984548006        0.4265522757       -0.0944717781
  B         5.5911220737       -0.3566705994       -0.0897668201
  N         3.2393792904        2.6993850366       -0.1727714779
  B         4.4201938161        1.9080063743       -0.0847025320
  N         1.7141795907        4.7192515607       -0.0484974535
  B         3.0391122183        4.0873892885       -0.0720172804
  N         6.7428983010       -3.9984340214       -0.0003144075
  B         7.9975883970       -4.7403593930       -0.0350999220
  N         5.4934468096       -1.8035104342       -0.0544373192
  B         6.7525483231       -2.5526501492       -0.0309844454
  N        -5.8010853332        0.3849713668       -0.0731072760
  B        -4.5906260541       -0.3711946778       -0.1316454033
  N        -6.9864515963        2.6139080435       -0.0216922333
  B        -5.7893947857        1.8432025075       -0.0456948369
  N        -8.3182033366        4.7871858473       -0.0166820404
  B        -7.0590397916        4.0611879030       -0.0264583590
  N        -3.3460942308       -4.0042318361       -0.0596802422
  B        -2.0788563469       -4.7151041233       -0.0897143808
  N        -4.5969427088       -1.8220833631       -0.0576111484
  B        -3.3432710173       -2.5532913559       -0.0489141359
  N        -3.3764804126        0.3833893763       -0.2391377258
  B        -2.2103960296       -0.3523190462        0.1677750655
  N        -4.5802039191        2.5903394978       -0.0681865188
  B        -3.3787985909        1.8487028944       -0.1563301853
  N        -5.8156493028        4.7746923560       -0.0368939020
  B        -4.5746351483        4.0440268638       -0.0528951557
  N        -0.8267519170       -4.0184339128       -0.1484411201
  B         0.4458141556       -4.7158286896       -0.0730385318
  N        -2.0789275457       -1.8079061920        0.0656196113
  B        -0.8665848683       -2.6307818158        0.1768293062
  H         0.7438189654       -1.8299457936       -1.6983710538
  H        -0.7328703358        0.2125105983        1.5885327699
  H         1.6048066728       -0.8211678090        0.1573964705
  O         0.3635394113        0.1754074886       -0.6133329574
  H         0.2495036942       -1.2373657928        1.0714038445
  H         0.6709690154        1.9802184324       -0.3997306359
  O         0.9942625512        0.1284395041        0.3601286713
  H         1.7886642601        1.4501451092       -1.3803888400
  H         0.4322591245       -1.1892337147       -1.8661213600
  H         0.3671509563        0.1313178466        1.6012957566
      59
 i =      27, E =     -354.9489403885
  N        -1.3585839824        0.6087308560        0.9182338276
  N        -2.1536554258        2.6246995889       -0.1488130979
  B        -1.0486884534        1.9447528351        0.3903976498
  N        -3.3310481705        4.7927684177       -0.0963853811
  B        -2.0905947258        4.0731425191       -0.1018435852
  N         1.7132250981       -3.9729128875       -0.0347960949
  B         2.9649198098       -4.6881395246       -0.0746001432
  N         0.3786140998       -2.1519588136        0.7570397408
  B         1.6914348684       -2.5969794840        0.3539830632
  N         2.3282345555        0.8361964476        0.7252549197
  B         3.2393941319       -0.2475169238        0.3211437661
  N         0.2710881481        2.6054378006        0.3373790839
  B         2.2350410457        1.7890805817       -0.3450449511
  N        -0.8271490271        4.7886360164        0.0023406247
  B         0.4148789489        4.0459070627        0.0758859645
  N         4.2083654063       -3.9388031246       -0.0544229806
  B         5.4690858040       -4.6835988409       -0.0219093341
  N         2.9405159274       -1.7074005318        0.2551892542
  B         4.2184111387       -2.4914918260        0.0029022060
  N         4.4036522802        0.4319468619       -0.0696444576
  B         5.5949201756       -0.3527595438       -0.0869461538
  N         3.2443441856        2.7070195347       -0.1954621014
  B         4.4245763065        1.9139513935       -0.0781858926
  N         1.7139701549        4.7239977324       -0.0507292765
  B         3.0423355744        4.0944136473       -0.0803787055
  N         6.7413820328       -3.9941477031       -0.0027837558
  B         7.9957643863       -4.7351567910       -0.0421174203
  N         5.4952136656       -1.7990887787       -0.0618254722
  B         6.7515959054       -2.5478123222       -0.0420246167
  N        -5.7945724011        0.3891115524       -0.0937619511
  B        -4.5838135801       -0.3672378875       -0.1577206866
  N        -6.9811217281        2.6201928217       -0.0127188260
  B        -5.7832109318        1.8474706043       -0.0556481514
  N        -8.3144627128        4.7956590483       -0.0181160675
  B        -7.0554722868        4.0677423699       -0.0259966387
  N        -3.3464606507       -3.9991603706       -0.0731237919
  B        -2.0768009257       -4.7056124252       -0.0982621617
  N        -4.5953281909       -1.8178959854       -0.0727568433
  B        -3.3428889859       -2.5481203301       -0.0481988595
  N        -3.3640651171        0.3855987087       -0.2585785720
  B        -2.2108324815       -0.3395958913        0.2037753530
  N        -4.5727671523        2.5945208222       -0.0852525181
  B        -3.3711077306        1.8512519651       -0.1737469998
  N        -5.8134935856        4.7831192866       -0.0433395052
  B        -4.5721770191        4.0500339640       -0.0654406680
  N        -0.8253538566       -4.0040006674       -0.1533176916
  B         0.4463500294       -4.7046247631       -0.0775153060
  N        -2.0796471952       -1.7994785441        0.1062720476
  B        -0.8680833489       -2.6221128840        0.2018237232
  H         0.7512536144       -1.8744591050       -1.7689030472
  H        -0.7877955911        0.2202150754        1.6752125397
  H         1.5113272567       -0.7922921456        0.2701186379
  O         0.3629002269        0.1762520705       -0.6045436318
  H         0.2238388132       -1.2627267724        1.1761351758
  H         0.6476082702        2.0408348042       -0.4588500085
  O         0.9913484837        0.1289881255        0.3520320466
  H         1.7710224127        1.4848231716       -1.3955257496
  H         0.4414572535       -1.2294044476       -1.9202253348
  H         0.3925666446        0.1785388790        1.4663109760
      59
 i =      28, E =     -354.9523833275
  N        -1.3572311589        0.6091029785        0.9244281727
  N        -2.1520790534        2.6242065936       -0.1484866743
  B        -1.0478336708        1.9448492294        0.3940178405
  N        -3.3307626182        4.7934275864       -0.0975786822
  B        -2.0901899888        4.0731154174       -0.1024614998
  N         1.7135924831       -3.9718161605       -0.0341078470
  B         2.9651083976       -4.6876053568       -0.0750427288
  N         0.3799576374       -2.1501435675        0.7595377213
  B         1.6927305281       -2.5960872318        0.3553392363
  N         2.3271677870        0.8339575330        0.7248898820
  B         3.2407772846       -0.2481973590        0.3212706362
  N         0.2732157696        2.6055745378        0.3360290628
  B         2.2341402200        1.7904704581       -0.3449813876
  N        -0.8271067829        4.7892789003        0.0025396600
  B         0.4149174641        4.0465770246        0.0772529963
  N         4.2084276727       -3.9381434273       -0.0544892987
  B         5.4692628735       -4.6831865817       -0.0221302661
  N         2.9413434623       -1.7064342092        0.2574236739
  B         4.2195694287       -2.4913964475        0.0044523605
  N         4.4044368614        0.4323779893       -0.0691605979
  B         5.5955008635       -0.3521345340       -0.0867598023
  N         3.2457929646        2.7082264271       -0.1977622110
  B         4.4250634580        1.9144140194       -0.0776769102
  N         1.7140920342        4.7244750438       -0.0508471872
  B         3.0426026906        4.0953092400       -0.0811169457
  N         6.7413605754       -3.9934627946       -0.0030690646
  B         7.9958063657       -4.7345425066       -0.0429222995
  N         5.4954561814       -1.7986437827       -0.0618353116
  B         6.7519169837       -2.5471501732       -0.0432374092
  N        -5.7939002801        0.3895991706       -0.0950010567
  B        -4.5826795121       -0.3666546321       -0.1601816554
  N        -6.9804205751        2.6208384626       -0.0118914321
  B        -5.7826717892        1.8479899555       -0.0565493166
  N        -8.3142283395        4.7965741686       -0.0182792128
  B        -7.0551186100        4.0685206896       -0.0259896047
  N        -3.3461078558       -3.9982965606       -0.0740216610
  B        -2.0767936504       -4.7050267737       -0.0989090245
  N        -4.5950445051       -1.8174692241       -0.0743551173
  B        -3.3425588452       -2.5471315505       -0.0477815686
  N        -3.3622609437        0.3856519831       -0.2583083658
  B        -2.2100237563       -0.3381742253        0.2080027930
  N        -4.5723743360        2.5950719687       -0.0865724482
  B        -3.3701647728        1.8514313670       -0.1753588249
  N        -5.8130425803        4.7840913082       -0.0444300106
  B        -4.5718052491        4.0504481539       -0.0667820428
  N        -0.8250764307       -4.0028462810       -0.1532073016
  B         0.4468805691       -4.7034950517       -0.0777052547
  N        -2.0800142789       -1.7987868477        0.1089233539
  B        -0.8677266797       -2.6211959295        0.2033785996
  H         0.7519523493       -1.8784912472       -1.7754975296
  H        -0.7913501796        0.2209036414        1.6860596917
  H         1.5051015592       -0.7956271479        0.2784755220
  O         0.3629345564        0.1762065957       -0.6050158156
  H         0.2216190381       -1.2665170469        1.1865170411
  H         0.6441862892        2.0472736368       -0.4628192944
  O         0.9915049710        0.1289586255        0.3524670329
  H         1.7689281013        1.4880703929       -1.3983478419
  H         0.4424213363       -1.2338689307       -1.9243758543
  H         0.3941222537        0.1845469418        1.4550067155
      59
 i =      29, E =     -354.9561878275
  N        -1.3550821515        0.6092919930        0.9318123667
  N        -2.1503680538        2.6236845469       -0.1480540988
  B        -1.0466993553        1.9449783816        0.3979800358
  N        -3.3303072346        4.7939298590       -0.0989398440
  B        -2.0897317098        4.0731763852       -0.1031181440
  N         1.7140327295       -3.9705659466       -0.0333484671
  B         2.9653529382       -4.6868744961       -0.0755213438
  N         0.3811518024       -2.1489599375        0.7618342215
  B         1.6942926199       -2.5949088460        0.3569687317
  N         2.3264593332        0.8322607188        0.7238615718
  B         3.2418247493       -0.2487055157        0.3214011030
  N         0.2749297877        2.6063255072        0.3357197192
  B         2.2332089690        1.7918952292       -0.3450757392
  N        -0.8270012909        4.7898189836        0.0028188312
  B         0.4151062054        4.0475013236        0.0785899828
  N         4.2086574708       -3.9376456025       -0.0545340202
  B         5.4693818946       -4.6825832525       -0.0223640310
  N         2.9426326613       -1.7059086205        0.2597072236
  B         4.2204704710       -2.4910627925        0.0061742239
  N         4.4052836646        0.4329282146       -0.0685442814
  B         5.5961906774       -0.3514720022       -0.0866060714
  N         3.2466568718        2.7088965380       -0.2002499674
  B         4.4256756220        1.9150030905       -0.0772010798
  N         1.7141602991        4.7251349113       -0.0509510626
  B         3.0429968234        4.0962074755       -0.0819509355
  N         6.7414257431       -3.9927528761       -0.0034248796
  B         7.9959344423       -4.7337828471       -0.0437964704
  N         5.4959543709       -1.7980732034       -0.0618245160
  B         6.7522323852       -2.5464088869       -0.0445564923
  N        -5.7929187001        0.3901268983       -0.0964539268
  B        -4.5815318140       -0.3660569986       -0.1627837755
  N        -6.9796689722        2.6216014733       -0.0109573205
  B        -5.7821048459        1.8485696233       -0.0575206732
  N        -8.3138846156        4.7975892057       -0.0184614347
  B        -7.0546830728        4.0693940076       -0.0260095296
  N        -3.3458334809       -3.9973686901       -0.0749882509
  B        -2.0766327160       -4.7041648764       -0.0995998189
  N        -4.5946677822       -1.8168411580       -0.0761387503
  B        -3.3422678391       -2.5461738047       -0.0473867649
  N        -3.3603418110        0.3859200173       -0.2580522322
  B        -2.2091024691       -0.3368434699        0.2127048469
  N        -4.5715823037        2.5955564065       -0.0881374175
  B        -3.3691689090        1.8516924435       -0.1769554561
  N        -5.8125573472        4.7851062581       -0.0456961779
  B        -4.5714427236        4.0510338506       -0.0682973454
  N        -0.8246836972       -4.0014632732       -0.1530289568
  B         0.4473770473       -4.7022618600       -0.0779108020
  N        -2.0800093721       -1.7978579919        0.1121421673
  B        -0.8672648112       -2.6200652977        0.2051362373
  H         0.7529192914       -1.8834236375       -1.7827999571
  H        -0.7957335686        0.2219842532        1.6978129359
  H         1.4980225923       -0.7994585831        0.2876264576
  O         0.3629744590        0.1761537329       -0.6055646607
  H         0.2191724988       -1.2701282178        1.1985576490
  H         0.6407590814        2.0537264689       -0.4683029932
  O         0.9916868618        0.1289243348        0.3529726421
  H         1.7668523437        1.4918222609       -1.4008635123
  H         0.4433067042       -1.2384865955       -1.9290510719
  H         0.3957306127        0.1914546299        1.4420305354
      59
 i =      30, E =     -354.9621331756
  N        -1.3512857059        0.6095353564        0.9434452711
  N        -2.1477164896        2.6228382318       -0.1472456237
  B        -1.0448530674        1.9451917649        0.4041302850
  N        -3.3295502674        4.7946550719       -0.1011019606
  B        -2.0889108048        4.0732342228       -0.1040747560
  N         1.7147664762       -3.9685654409       -0.0321652016
  B         2.9658098453       -4.6857600923       -0.0762526559
  N         0.3827505186       -2.1468565849        0.7655070025
  B         1.6968991369       -2.5931230852        0.3595545915
  N         2.3258871705        0.8303251551        0.7216396973
  B         3.2430566718       -0.2491510581        0.3214936311
  N         0.2774112825        2.6075955251        0.3359157875
  B         2.2314239634        1.7938636439       -0.3455482719
  N        -0.8267704193        4.7906861743        0.0032819042
  B         0.4154534599        4.0491865607        0.0805030340
  N         4.2091197770       -3.9369122867       -0.0545498568
  B         5.4695780204       -4.6816601524       -0.0227063561
  N         2.9449283846       -1.7055543252        0.2630731572
  B         4.2216664995       -2.4904390576        0.0087979037
  N         4.4065331164        0.4337711322       -0.0674580120
  B         5.5973726283       -0.3504145162       -0.0864367204
  N         3.2476161075        2.7097263809       -0.2039794551
  B         4.4265621741        1.9159642768       -0.0765968583
  N         1.7143887169        4.7263212334       -0.0511064719
  B         3.0436266512        4.0973136910       -0.0832801993
  N         6.7416253240       -3.9916438694       -0.0040333408
  B         7.9961639333       -4.7325485668       -0.0451225745
  N         5.4968192344       -1.7971355745       -0.0617691869
  B         6.7527570926       -2.5452739601       -0.0465591027
  N        -5.7913007620        0.3909761915       -0.0988086860
  B        -4.5797059017       -0.3650954111       -0.1666382527
  N        -6.9785481918        2.6228763089       -0.0095046165
  B        -5.7810750079        1.8494878526       -0.0590009138
  N        -8.3132685822        4.7991420253       -0.0187619800
  B        -7.0539493532        4.0707586133       -0.0260846296
  N        -3.3454238794       -3.9959388961       -0.0764391585
  B        -2.0762269869       -4.7026094854       -0.1006202867
  N        -4.5939938855       -1.8157976038       -0.0788917472
  B        -3.3418005689       -2.5447323890       -0.0468424568
  N        -3.3573470124        0.3864056761       -0.2576093529
  B        -2.2075706800       -0.3348177930        0.2201014391
  N        -4.5702477000        2.5962901025       -0.0906677907
  B        -3.3674694993        1.8521321945       -0.1791498438
  N        -5.8118475987        4.7866552244       -0.0477517359
  B        -4.5708100739        4.0519640291       -0.0706994097
  N        -0.8240234578       -3.9992178144       -0.1527043543
  B         0.4481046625       -4.7003684152       -0.0782231246
  N        -2.0796536412       -1.7963689184        0.1175467068
  B        -0.8666221980       -2.6182780564        0.2077771854
  H         0.7544916741       -1.8913108588       -1.7942000516
  H        -0.8028755895        0.2238992009        1.7161836668
  H         1.4867614399       -0.8055351937        0.3015846961
  O         0.3630396623        0.1760673366       -0.6064615245
  H         0.2155621766       -1.2759664750        1.2175104970
  H         0.6355968463        2.0633297795       -0.4774368077
  O         0.9919840797        0.1288682970        0.3537988566
  H         1.7638849872        1.4977916631       -1.4040359866
  H         0.4446176530       -1.2455957832       -1.9362775175
  H         0.3980717637        0.2025119746        1.4212345316
      59
 i =      31, E =     -354.9678037365
  N        -1.3472730318        0.6097494437        0.9547289967
  N        -2.1451771582        2.6220216962       -0.1462994299
  B        -1.0430322605        1.9453887288        0.4099426986
  N        -3.3287580180        4.7953014595       -0.1031988087
  B        -2.0880250449        4.0732348610       -0.1048846964
  N         1.7154931371       -3.9666824774       -0.0310489813
  B         2.9663435254       -4.6847464428       -0.0769256525
  N         0.3842066978       -2.1446372512        0.7690642593
  B         1.6994422705       -2.5914947702        0.3620763275
  N         2.3258021003        0.8290200659        0.7190056622
  B         3.2439377887       -0.2493048196        0.3213896737
  N         0.2799071481        2.6086432751        0.3363215108
  B         2.2294253111        1.7957165317       -0.3462475304
  N        -0.8265012667        4.7915606722        0.0037236237
  B         0.4158685058        4.0509775113        0.0821713338
  N         4.2096402793       -3.9362352128       -0.0544966258
  B         5.4698212053       -4.6807839667       -0.0230050623
  N         2.9472854703       -1.7055261505        0.2660976728
  B         4.2227378368       -2.4898005443        0.0111782795
  N         4.4076870737        0.4345419094       -0.0663114971
  B         5.5985567474       -0.3493849083       -0.0863469703
  N         3.2481960458        2.7102955274       -0.2073806515
  B         4.4272899714        1.9169144601       -0.0761856436
  N         1.7147515478        4.7275669712       -0.0512604543
  B         3.0442514046        4.0981300128       -0.0845544355
  N         6.7418927520       -3.9905956371       -0.0046657585
  B         7.9964355779       -4.7313329365       -0.0463321367
  N         5.4976889083       -1.7962205300       -0.0616740952
  B         6.7533040513       -2.5442033037       -0.0483842852
  N        -5.7896928835        0.3918390224       -0.1011417422
  B        -4.5779026475       -0.3641401170       -0.1700302228
  N        -6.9775153086        2.6241019924       -0.0081615300
  B        -5.7799986073        1.8503985682       -0.0603666923
  N        -8.3126444060        4.8005948294       -0.0190783358
  B        -7.0532375461        4.0720504440       -0.0262130826
  N        -3.3449876631       -3.9945573021       -0.0777371876
  B        -2.0757344851       -4.7010377196       -0.1015037853
  N        -4.5932424106       -1.8147746594       -0.0814282032
  B        -3.3412645320       -2.5433701858       -0.0463741213
  N        -3.3544137041        0.3868853485       -0.2570637284
  B        -2.2059709057       -0.3328727181        0.2271921532
  N        -4.5688884330        2.5969970585       -0.0931453326
  B        -3.3657206903        1.8525578075       -0.1808685593
  N        -5.8111574351        4.7881125569       -0.0497941317
  B        -4.5701494014        4.0528389653       -0.0730213006
  N        -0.8233157247       -3.9969948067       -0.1523600173
  B         0.4487859301       -4.6986041812       -0.0785059289
  N        -2.0791264387       -1.7949491571        0.1231565151
  B        -0.8660271154       -2.6165082914        0.2101899079
  H         0.7559791283       -1.8988395385       -1.8049920486
  H        -0.8098957526        0.2259284914        1.7337607684
  H         1.4758314357       -0.8113810311        0.3143503264
  O         0.3631044628        0.1759814521       -0.6073528724
  H         0.2124002809       -1.2816866430        1.2356448461
  H         0.6307020740        2.0721445394       -0.4862356947
  O         0.9922794575        0.1288125986        0.3546199927
  H         1.7612659601        1.5034628025       -1.4063935766
  H         0.4458387621       -1.2523359197       -1.9429649389
  H         0.4000214657        0.2133188205        1.4009600438
      59
 i =      32, E =     -354.9755026821
  N        -1.3413003578        0.6100886699        0.9705188006
  N        -2.1416160320        2.6209027578       -0.1446201687
  B        -1.0403296712        1.9455883220        0.4178105840
  N        -3.3275062401        4.7960935834       -0.1061355882
  B        -2.0866685205        4.0731815958       -0.1057797482
  N         1.7165405823       -3.9642491163       -0.0295338085
  B         2.9672340328       -4.6834342022       -0.0777934320
  N         0.3863069839       -2.1412975161        0.7739849279
  B         1.7029669954       -2.5894321232        0.3656202237
  N         2.3262028479        0.8277439353        0.7147042688
  B         3.2448399702       -0.2492734878        0.3208302803
  N         0.2837841865        2.6098018847        0.3368060573
  B         2.2261873916        1.7984552123       -0.3474017075
  N        -0.8260186705        4.7927797431        0.0043055344
  B         0.4166557186        4.0535346850        0.0842202036
  N         4.2104940902       -3.9353506847       -0.0542908896
  B         5.4702736060       -4.6795409880       -0.0233662642
  N         2.9506177685       -1.7057309899        0.2699762108
  B         4.2242392621       -2.4889204836        0.0141756362
  N         4.4093014584        0.4355756915       -0.0646412333
  B         5.6002160296       -0.3479447544       -0.0863381083
  N         3.2486341422        2.7108882957       -0.2117857857
  B         4.4280895996        1.9182021184       -0.0759186433
  N         1.7154785275        4.7293954889       -0.0514871235
  B         3.0451727858        4.0989614239       -0.0862837681
  N         6.7423862025       -3.9891781476       -0.0056105402
  B         7.9969634056       -4.7295882247       -0.0478818745
  N         5.4989721087       -1.7949529127       -0.0614757830
  B         6.7541525917       -2.5427271396       -0.0507121414
  N        -5.7873857276        0.3931188550       -0.1044846336
  B        -4.5753180079       -0.3627813451       -0.1741069641
  N        -6.9761943834        2.6257313270       -0.0064631673
  B        -5.7784449397        1.8517229369       -0.0621696257
  N        -8.3117850171        4.8025031146       -0.0195827917
  B        -7.0522499120        4.0737881890       -0.0265092547
  N        -3.3442385848       -3.9926017022       -0.0793366082
  B        -2.0749178468       -4.6988482129       -0.1025278251
  N        -4.5920156229       -1.8133480163       -0.0846716565
  B        -3.3403064419       -2.5414768367       -0.0457372344
  N        -3.3501590692        0.3875589437       -0.2559630086
  B        -2.2034517019       -0.3301323263        0.2369990741
  N        -4.5668882313        2.5979743870       -0.0966079346
  B        -3.3631665078        1.8531254406       -0.1825185060
  N        -5.8101591897        4.7900574389       -0.0527324212
  B        -4.5691462834        4.0540255862       -0.0762568609
  N        -0.8222167828       -3.9938284619       -0.1518275587
  B         0.4497670282       -4.6962446451       -0.0788632769
  N        -2.0782793403       -1.7929919276        0.1317280499
  B        -0.8650956853       -2.6139141278        0.2133692560
  H         0.7579399156       -1.9090317834       -1.8194721718
  H        -0.8197221913        0.2289970576        1.7581060083
  H         1.4605703207       -0.8194285690        0.3306835954
  O         0.3631935903        0.1758632793       -0.6085788941
  H         0.2086651843       -1.2896965481        1.2605006066
  H         0.6238706324        2.0836384086       -0.4979376585
  O         0.9926857149        0.1287359765        0.3557494468
  H         1.7578701140        1.5109520995       -1.4087913215
  H         0.4474617970       -1.2614197820       -1.9516409577
  H         0.4018374093        0.2285303742        1.3728102383
      59
 i =      33, E =     -354.9787931359
  N        -1.3382480566        0.6103543170        0.9771125948
  N        -2.1398490949        2.6203857040       -0.1432915423
  B        -1.0387345254        1.9455942354        0.4212063385
  N        -3.3267466277        4.7963572567       -0.1075321258
  B        -2.0858774314        4.0731244135       -0.1058905629
  N         1.7171053550       -3.9633908202       -0.0288477565
  B         2.9678223143       -4.6829575569       -0.0781056261
  N         0.3875442170       -2.1394865550        0.7762083655
  B         1.7046396552       -2.5887496534        0.3672769514
  N         2.3266846745        0.8273560190        0.7121033009
  B         3.2450809028       -0.2491703813        0.3200235077
  N         0.2860823413        2.6101575015        0.3367782995
  B         2.2241725710        1.8000781700       -0.3478748786
  N        -0.8255932158        4.7932726705        0.0045319921
  B         0.4173448154        4.0546403518        0.0848527545
  N         4.2110403661       -3.9350070698       -0.0540314592
  B         5.4706549196       -4.6789599202       -0.0234720532
  N         2.9521058218       -1.7059180744        0.2714274143
  B         4.2250305028       -2.4885450839        0.0151807872
  N         4.4101152884        0.4360315264       -0.0639048569
  B         5.6010039000       -0.3472579148       -0.0864609336
  N         3.2486058990        2.7110802900       -0.2134507020
  B         4.4282468578        1.9186910984       -0.0761516915
  N         1.7160464739        4.7302988282       -0.0516029287
  B         3.0456640974        4.0991601868       -0.0870080054
  N         6.7427813953       -3.9885395353       -0.0061038143
  B         7.9974413653       -4.7287165921       -0.0484387588
  N         5.4996856969       -1.7943836148       -0.0613236246
  B         6.7546924941       -2.5420403594       -0.0515248348
  N        -5.7862422366        0.3937814041       -0.1061472625
  B        -4.5739932816       -0.3621221175       -0.1751824972
  N        -6.9757418760        2.6263720896       -0.0059539643
  B        -5.7777254971        1.8524044019       -0.0629283929
  N        -8.3113848673        4.8032593620       -0.0199084559
  B        -7.0517987012        4.0744877746       -0.0268155298
  N        -3.3436571421       -3.9916332455       -0.0798137134
  B        -2.0743970772       -4.6979040773       -0.1027373582
  N        -4.5912352791       -1.8126902608       -0.0857714385
  B        -3.3395995368       -2.5405618538       -0.0453155909
  N        -3.3479318982        0.3878779307       -0.2548965506
  B        -2.2018946927       -0.3288179896        0.2415464689
  N        -4.5658817721        2.5984142910       -0.0981865329
  B        -3.3618637963        1.8533554749       -0.1823749129
  N        -5.8096477408        4.7908539105       -0.0542021132
  B        -4.5685611337        4.0545430235       -0.0777733097
  N        -0.8215670828       -3.9922750437       -0.1514977218
  B         0.4502959435       -4.6952664387       -0.0789908677
  N        -2.0778202791       -1.7920687251        0.1366358579
  B        -0.8644300581       -2.6125199777        0.2147362739
  H         0.7586658642       -1.9133120220       -1.8253595534
  H        -0.8242487609        0.2306772008        1.7694805551
  H         1.4534401428       -0.8230282326        0.3364648081
  O         0.3632269554        0.1758189812       -0.6090379245
  H         0.2078726691       -1.2934119147        1.2715176471
  H         0.6205852887        2.0878965118       -0.5024737571
  O         0.9928377871        0.1287072746        0.3561723301
  H         1.7563971940        1.5137096411       -1.4092489848
  H         0.4481187678       -1.2651375931       -1.9548061680
  H         0.4009755847        0.2357364306        1.3605999485
      59
 i =      34, E =     -354.9808869171
  N        -1.3365645211        0.6104157707        0.9813882923
  N        -2.1388185435        2.6200736571       -0.1428070236
  B        -1.0379344362        1.9457050962        0.4234485952
  N        -3.3264057336        4.7966011646       -0.1083582630
  B        -2.0854998187        4.0731270032       -0.1061637759
  N         1.7174150509       -3.9626923326       -0.0283989586
  B         2.9680557737       -4.6825772530       -0.0783579311
  N         0.3882099644       -2.1386853865        0.7775338435
  B         1.7056621596       -2.5881384046        0.3682625038
  N         2.3265755306        0.8267306429        0.7110403488
  B         3.2454564485       -0.2492776186        0.3198992671
  N         0.2871109559        2.6105985425        0.3369153785
  B         2.2233370084        1.8008888279       -0.3480658456
  N        -0.8254371631        4.7935895445        0.0046999578
  B         0.4175664250        4.0553093725        0.0854644951
  N         4.2112666831       -3.9347507058       -0.0539883890
  B         5.4707874377       -4.6786265793       -0.0235829111
  N         2.9530112516       -1.7058770304        0.2725645641
  B         4.2254802902       -2.4882990249        0.0160733957
  N         4.4105894907        0.4363316678       -0.0635060133
  B         5.6014797721       -0.3468501574       -0.0864389933
  N         3.2488580144        2.7113419614       -0.2147459824
  B         4.4285201781        1.9190365860       -0.0760309270
  N         1.7162111502        4.7307840815       -0.0516641760
  B         3.0459257326        4.0995090961       -0.0874926326
  N         6.7429190460       -3.9881244411       -0.0063498288
  B         7.9975920290       -4.7282299472       -0.0488944412
  N         5.5000520982       -1.7940285388       -0.0612865289
  B         6.7549390878       -2.5416122144       -0.0522053377
  N        -5.7855970609        0.3941206442       -0.1070673775
  B        -4.5732547545       -0.3617413366       -0.1764048251
  N        -6.9753519892        2.6268337898       -0.0054846979
  B        -5.7773216858        1.8527664252       -0.0634747240
  N        -8.3111265285        4.8038229071       -0.0200469220
  B        -7.0515191547        4.0749720795       -0.0268985794
  N        -3.3434386634       -3.9910778687       -0.0802858895
  B        -2.0741783186       -4.6973067337       -0.1030475125
  N        -4.5909094963       -1.8122868360       -0.0866958125
  B        -3.3393536711       -2.5400101864       -0.0450561042
  N        -3.3467550597        0.3880651820       -0.2545653083
  B        -2.2012362944       -0.3280807949        0.2443313322
  N        -4.5653452664        2.5986895123       -0.0991322774
  B        -3.3611652362        1.8535207063       -0.1829305976
  N        -5.8093666500        4.7914071260       -0.0550194748
  B        -4.5682853658        4.0548828272       -0.0786928636
  N        -0.8212693011       -3.9913944455       -0.1513442699
  B         0.4505813639       -4.6945871039       -0.0791000412
  N        -2.0776097270       -1.7914986372        0.1389572816
  B        -0.8641284241       -2.6117956572        0.2157210561
  H         0.7592074099       -1.9161769137       -1.8294412732
  H        -0.8270510902        0.2315513423        1.7763773509
  H         1.4491456828       -0.8253057075        0.3412351185
  O         0.3632497061        0.1757888208       -0.6093508745
  H         0.2067946387       -1.2955711472        1.2786087752
  H         0.6186369094        2.0911500325       -0.5058080998
  O         0.9929414894        0.1286877174        0.3564606299
  H         1.7553249979        1.5157892649       -1.4102047435
  H         0.4485883151       -1.2676897103       -1.9572839891
  H         0.4013731496        0.2399821352        1.3529023246
      59
 i =      35, E =     -354.9874147041
  N        -1.3308199388        0.6106308123        0.9943623348
  N        -2.1354283454        2.6190574407       -0.1409147656
  B        -1.0351790921        1.9460059736        0.4306008252
  N        -3.3251861299        4.7973315453       -0.1111162469
  B        -2.0841715974        4.0731141136       -0.1068831308
  N         1.7184862216       -3.9605682554       -0.0269429005
  B         2.9689219326       -4.6814031013       -0.0791306868
  N         0.3904395402       -2.1352507193        0.7822623410
  B         1.7091081337       -2.5863556954        0.3714654225
  N         2.3265064646        0.8249285450        0.7070880204
  B         3.2464956818       -0.2494845537        0.3192329955
  N         0.2908764402        2.6117495851        0.3370372342
  B         2.2202515757        1.8036400788       -0.3487555950
  N        -0.8248377011        4.7946181923        0.0052204855
  B         0.4184637171        4.0575298998        0.0872922839
  N         4.2121120039       -3.9339475102       -0.0537541736
  B         5.4713174162       -4.6775332134       -0.0239106134
  N         2.9560047178       -1.7059059394        0.2761433730
  B         4.2269910454       -2.4875134656        0.0187793571
  N         4.4121635099        0.4372879834       -0.0622160669
  B         5.6030471531       -0.3455151863       -0.0864550271
  N         3.2494420416        2.7120519406       -0.2187379381
  B         4.4292670485        1.9201326857       -0.0758498923
  N         1.7169018013        4.7324450587       -0.0518695201
  B         3.0468227401        4.1004870504       -0.0890418625
  N         6.7434611310       -3.9867862673       -0.0071900746
  B         7.9981972567       -4.7266042119       -0.0502943873
  N         5.5013136015       -1.7928672782       -0.0611276195
  B         6.7558124251       -2.5402237788       -0.0542861750
  N        -5.7834318416        0.3952857417       -0.1101811501
  B        -4.5708077611       -0.3604865749       -0.1799398656
  N        -6.9741531743        2.6282790518       -0.0041071288
  B        -5.7759714885        1.8539829129       -0.0652163684
  N        -8.3102763294        4.8056139862       -0.0205532727
  B        -7.0505967057        4.0765145431       -0.0272658548
  N        -3.3426164471       -3.9892223789       -0.0816722424
  B        -2.0733651922       -4.6953476212       -0.1039175359
  N        -4.5897176557       -1.8109548989       -0.0895011119
  B        -3.3383958805       -2.5382046166       -0.0441483579
  N        -3.3427346565        0.3886983820       -0.2531808477
  B        -2.1988951121       -0.3256343569        0.2533707506
  N        -4.5635448111        2.5995778559       -0.1022646841
  B        -3.3587923018        1.8540613434       -0.1842390625
  N        -5.8084206113        4.7931756233       -0.0577358597
  B        -4.5673193369        4.0559799445       -0.0817064581
  N        -0.8202085854       -3.9884243729       -0.1507709471
  B         0.4515549965       -4.6924240310       -0.0794281204
  N        -2.0768491677       -1.7896653522        0.1469375247
  B        -0.8630911066       -2.6093622739        0.2188249449
  H         0.7608586908       -1.9252752586       -1.8423155202
  H        -0.8363082562        0.2346442461        1.7988424778
  H         1.4349724624       -0.8326818757        0.3559449745
  O         0.3633157873        0.1757011959       -0.6102598847
  H         0.2039052327       -1.3031511492        1.3012554656
  H         0.6121267444        2.1013215704       -0.5159926106
  O         0.9932426962        0.1286309053        0.3572980432
  H         1.7519334053        1.5222239259       -1.4128546366
  H         0.4500902943       -1.2757296547       -1.9649472288
  H         0.4013469293        0.2539117857        1.3287443504
      59
 i =      36, E =     -354.9966258850
  N        -1.3204456562        0.6105987452        1.0110988539
  N        -2.1299599287        2.6175803224       -0.1367763030
  B        -1.0302627587        1.9465340752        0.4409565513
  N        -3.3229209671        4.7982706946       -0.1156574562
  B        -2.0817713931        4.0730403762       -0.1074234320
  N         1.7202830289       -3.9577470480       -0.0246645823
  B         2.9706945253       -4.6798201806       -0.0801754083
  N         0.3947203508       -2.1298257168        0.7895264343
  B         1.7145522853       -2.5839444113        0.3766631493
  N         2.3269484453        0.8225993191        0.6993667749
  B         3.2476238040       -0.2495256728        0.3173109101
  N         0.2976805920        2.6131745752        0.3367607787
  B         2.2143659510        1.8083566057       -0.3499513125
  N        -0.8235109219        4.7960985185        0.0059637354
  B         0.4205348899        4.0609583668        0.0895278436
  N         4.2137757748       -3.9328529000       -0.0530808888
  B         5.4724963943       -4.6758133798       -0.0243106765
  N         2.9608286470       -1.7064641778        0.2812973926
  B         4.2294967757       -2.4862841951        0.0223329785
  N         4.4147260499        0.4387044455       -0.0603312767
  B         5.6055545956       -0.3433925225       -0.0867750134
  N         3.2497042291        2.7129046290       -0.2240978438
  B         4.4299789115        1.9216763127       -0.0762720808
  N         1.7184377832        4.7352522817       -0.0521915512
  B         3.0483917458        4.1015340557       -0.0913378750
  N         6.7446439608       -3.9847489415       -0.0086027442
  B         7.9995665588       -4.7239184337       -0.0521810404
  N         5.5035568532       -1.7910771154       -0.0607815133
  B         6.7574398887       -2.5380447556       -0.0570500292
  N        -5.7798705951        0.3972499058       -0.1154399707
  B        -4.5667510203       -0.3584512156       -0.1839217082
  N        -6.9725377033        2.6303538944       -0.0025319806
  B        -5.7738248192        1.8559787609       -0.0678572952
  N        -8.3088787495        4.8082584931       -0.0215352495
  B        -7.0491399252        4.0787324021       -0.0281816777
  N        -3.3409196650       -3.9861989566       -0.0833023950
  B        -2.0717822932       -4.6922807662       -0.1047842774
  N        -4.5874367928       -1.8088513238       -0.0931291698
  B        -3.3364120752       -2.5353247771       -0.0424072489
  N        -3.3360285146        0.3897435100       -0.2499398358
  B        -2.1947449591       -0.3219893944        0.2670170977
  N        -4.5605606828        2.6009549594       -0.1072971076
  B        -3.3548293842        1.8548899803       -0.1845877578
  N        -5.8068317738        4.7958165944       -0.0620783624
  B        -4.5655875907        4.0576319186       -0.0864643994
  N        -0.8181462284       -3.9834860734       -0.1496042831
  B         0.4532124060       -4.6892361389       -0.0798371961
  N        -2.0754664375       -1.7868511966        0.1601096519
  B        -0.8609050233       -2.6049822465        0.2236469434
  H         0.7629962322       -1.9385073043       -1.8607844291
  H        -0.8515274793        0.2406990565        1.8329325008
  H         1.4121826194       -0.8440396637        0.3759608551
  O         0.3633908969        0.1756015254       -0.6112931720
  H         0.2013392739       -1.3148595782        1.3358536236
  H         0.6016558043        2.1152519452       -0.5300812888
  O         0.9935850421        0.1285663087        0.3582499554
  H         1.7469148647        1.5309872597       -1.4156673307
  H         0.4523571358       -1.2872613391       -1.9753687218
  H         0.3962483817        0.2758117042        1.2957282247
      59
 i =      37, E =     -355.0029709338
  N        -1.3097923673        0.6096971864        1.0210639086
  N        -2.1252965869        2.6166249410       -0.1314964264
  B        -1.0251438366        1.9474913688        0.4478732168
  N        -3.3205468348        4.7987494461       -0.1197424089
  B        -2.0793308053        4.0730709584       -0.1070868850
  N         1.7221456624       -3.9560638902       -0.0226930831
  B         2.9726061529       -4.6788018653       -0.0808216998
  N         0.3991473526       -2.1247208112        0.7955864148
  B         1.7196856389       -2.5828128206        0.3809795578
  N         2.3271041426        0.8205662719        0.6910831710
  B         3.2481495264       -0.2495858572        0.3145481506
  N         0.3040734119        2.6142632446        0.3363435066
  B         2.2083802017        1.8128535346       -0.3507886916
  N        -0.8217392569        4.7970347204        0.0064984747
  B         0.4231800000        4.0636779194        0.0904974328
  N         4.2156706741       -3.9321562996       -0.0521270799
  B         5.4739917029       -4.6745028748       -0.0245040624
  N         2.9649693580       -1.7073934692        0.2849792858
  B         4.2317886952       -2.4853306161        0.0244652926
  N         4.4169472252        0.4397535978       -0.0592408293
  B         5.6077361153       -0.3416105870       -0.0874556718
  N         3.2492508312        2.7134016011       -0.2271995999
  B         4.4300617744        1.9226513244       -0.0775215078
  N         1.7202810885        4.7377430022       -0.0524385902
  B         3.0499346888        4.1021205165       -0.0930095189
  N         6.7461329286       -3.9830854759       -0.0098367259
  B         8.0013130247       -4.7215225557       -0.0533267753
  N         5.5058355324       -1.7896163269       -0.0604361479
  B         6.7591856143       -2.5362415641       -0.0586661015
  N        -5.7767087771        0.3989750191       -0.1202989625
  B        -4.5631456403       -0.3566921940       -0.1851736537
  N        -6.9715669497        2.6317717246       -0.0021409425
  B        -5.7721249236        1.8577209608       -0.0700989279
  N        -8.3075677834        4.8102495374       -0.0226314776
  B        -7.0478826394        4.0803077518       -0.0294431605
  N        -3.3389419738       -3.9835209166       -0.0838832483
  B        -2.0699108911       -4.6897187345       -0.1048344746
  N        -4.5850012032       -1.8070452797       -0.0950150614
  B        -3.3342463367       -2.5329578080       -0.0403341851
  N        -3.3302063627        0.3906845297       -0.2456817518
  B        -2.1909732649       -0.3197856295        0.2768655433
  N        -4.5579182463        2.6020286524       -0.1115855446
  B        -3.3512972468        1.8556222732       -0.1826754559
  N        -5.8053761749        4.7977096900       -0.0656407209
  B        -4.5638867296        4.0589831244       -0.0904826019
  N        -0.8160352910       -3.9789896435       -0.1481411085
  B         0.4548305442       -4.6868254890       -0.0800090250
  N        -2.0739146162       -1.7844929818        0.1703215352
  B        -0.8582298177       -2.6009052096        0.2276327746
  H         0.7640500277       -1.9478411716       -1.8733444187
  H        -0.8659334261        0.2479888653        1.8585429612
  H         1.3923035863       -0.8529466910        0.3887356199
  O         0.3633960765        0.1755945463       -0.6113645432
  H         0.2023729975       -1.3245757958        1.3628089319
  H         0.5927656890        2.1235761824       -0.5393725735
  O         0.9936086297        0.1285618220        0.3583157208
  H         1.7428857135        1.5362203495       -1.4169259725
  H         0.4541344440       -1.2949028894       -1.9817275156
  H         0.3839146996        0.2935254434        1.2766682949
      59
 i =      38, E =     -355.0092035436
  N        -1.3002801559        0.6092798508        1.0323400913
  N        -2.1209754962        2.6157930006       -0.1266913657
  B        -1.0203492537        1.9484105498        0.4549405890
  N        -3.3184196163        4.7993811114       -0.1236446007
  B        -2.0770570806        4.0732018573       -0.1070499791
  N         1.7239615959       -3.9542291147       -0.0207323246
  B         2.9743492133       -4.6777178751       -0.0815541234
  N         0.4033285169       -2.1204905190        0.8010629227
  B         1.7247568733       -2.5813951242        0.3851187416
  N         2.3264062865        0.8179045745        0.6838252391
  B         3.2489510687       -0.2499179485        0.3123162415
  N         0.3096972767        2.6156750941        0.3362917739
  B         2.2032165430        1.8169262528       -0.3514868580
  N        -0.8201479831        4.7980343138        0.0070471118
  B         0.4254362315        4.0663395388        0.0917280686
  N         4.2173636527       -3.9314392008       -0.0513582452
  B         5.4753561000       -4.6732928402       -0.0247587132
  N         2.9690513662       -1.7081158927        0.2887253617
  B         4.2340157556       -2.4843798797        0.0269805872
  N         4.4190230815        0.4407584432       -0.0582984672
  B         5.6098521583       -0.3398886713       -0.0880145660
  N         3.2492385181        2.7141536166       -0.2305658452
  B         4.4303915944        1.9236300574       -0.0783451914
  N         1.7218650081        4.7400749439       -0.0526806066
  B         3.0513917416        4.1030697335       -0.0946700652
  N         6.7474626406       -3.9814415041       -0.0109411334
  B         8.0028339268       -4.7192739706       -0.0545823880
  N         5.5079523957       -1.7881994531       -0.0602033330
  B         6.7607981825       -2.5344551858       -0.0604767993
  N        -5.7737254721        0.4005538662       -0.1248478469
  B        -4.5598117651       -0.3550214154       -0.1872154046
  N        -6.9704441935        2.6332660121       -0.0015776322
  B        -5.7705135111        1.8593150062       -0.0724855885
  N        -8.3062058062        4.8123797088       -0.0236349481
  B        -7.0466642454        4.0818848926       -0.0305384502
  N        -3.3371774507       -3.9810130681       -0.0846574698
  B        -2.0682178899       -4.6872073773       -0.1051281053
  N        -4.5828366123       -1.8052941074       -0.0971083260
  B        -3.3324279949       -2.5306964848       -0.0384089819
  N        -3.3248987646        0.3916050446       -0.2419727273
  B        -2.1874629642       -0.3177546371        0.2863026814
  N        -4.5554679369        2.6031002451       -0.1156712587
  B        -3.3480102246        1.8563779098       -0.1816660825
  N        -5.8039879754        4.7996674118       -0.0689681031
  B        -4.5623117031        4.0602946558       -0.0944052593
  N        -0.8140634345       -3.9748636498       -0.1467536993
  B         0.4563572014       -4.6843805731       -0.0801858840
  N        -2.0723480200       -1.7822563755        0.1791165955
  B        -0.8557662978       -2.5971740482        0.2316488833
  H         0.7651752848       -1.9571699709       -1.8861259072
  H        -0.8799661360        0.2546472361        1.8842629735
  H         1.3729694972       -0.8615835412        0.4028413649
  O         0.3634035848        0.1755845493       -0.6114678716
  H         0.2026878766       -1.3335966100        1.3896328601
  H         0.5843781416        2.1323817194       -0.5493880936
  O         0.9936428455        0.1285553545        0.3584109165
  H         1.7386997131        1.5419233317       -1.4191319733
  H         0.4559657194       -1.3026519073       -1.9885323169
  H         0.3736717079        0.3102411044        1.2564231497
      59
 i =      39, E =     -355.0201670307
  N        -1.2822809525        0.6082582903        1.0545164523
  N        -2.1131012672        2.6144743461       -0.1170582032
  B        -1.0114357075        1.9504013967        0.4676356378
  N        -3.3143946422        4.8005891658       -0.1311013721
  B        -2.0728015492        4.0736341187       -0.1069430894
  N         1.7275591074       -3.9509047453       -0.0169583135
  B         2.9777116728       -4.6757326503       -0.0829340606
  N         0.4111633595       -2.1110926142        0.8118388609
  B         1.7348137423       -2.5790667980        0.3926080482
  N         2.3241823429        0.8121743738        0.6706815775
  B         3.2503935478       -0.2507074408        0.3082507411
  N         0.3202082859        2.6179178741        0.3353918888
  B         2.1937675466        1.8241686556       -0.3528719033
  N        -0.8170561801        4.7999400719        0.0080303750
  B         0.4297020107        4.0713143269        0.0940039986
  N         4.2207073475       -3.9301359939       -0.0499048676
  B         5.4780397710       -4.6710880088       -0.0252528543
  N         2.9768703112       -1.7096978148        0.2957213471
  B         4.2383850011       -2.4827235634        0.0318112489
  N         4.4227585523        0.4425366193       -0.0569669888
  B         5.6137627971       -0.3367144690       -0.0892137608
  N         3.2491646606        2.7155182654       -0.2363827947
  B         4.4309944596        1.9254101337       -0.0798700901
  N         1.7248350650        4.7444600462       -0.0531197155
  B         3.0542304103        4.1050464027       -0.0977075347
  N         6.7500435583       -3.9783696614       -0.0129236094
  B         8.0057176452       -4.7151220606       -0.0568705868
  N         5.5120207464       -1.7855283254       -0.0598759325
  B         6.7638395559       -2.5311413483       -0.0638125439
  N        -5.7682899392        0.4034503534       -0.1334713970
  B        -4.5537763289       -0.3519340755       -0.1910604487
  N        -6.9683283515        2.6359612975       -0.0007937759
  B        -5.7675470311        1.8622470849       -0.0772577881
  N        -8.3035596343        4.8164997243       -0.0256124605
  B        -7.0443020216        4.0848369759       -0.0326740468
  N        -3.3338710060       -3.9763552290       -0.0859346847
  B        -2.0649290670       -4.6824554996       -0.1056403536
  N        -4.5788078660       -1.8020017881       -0.1008112486
  B        -3.3290876012       -2.5265850187       -0.0347980110
  N        -3.3151874412        0.3932461396       -0.2348464343
  B        -2.1809100573       -0.3141672366        0.3028016098
  N        -4.5510102573        2.6050920956       -0.1234706516
  B        -3.3419929888        1.8579285558       -0.1797545581
  N        -5.8013273408        4.8033876701       -0.0748213063
  B        -4.5593518891        4.0627761409       -0.1017683852
  N        -0.8102690434       -3.9672327596       -0.1438029840
  B         0.4593652406       -4.6798390386       -0.0803621602
  N        -2.0691347852       -1.7782179670        0.1936448289
  B        -0.8510840660       -2.5904453232        0.2389733664
  H         0.7669313181       -1.9738824765       -1.9091882257
  H        -0.9076542308        0.2680313704        1.9316912991
  H         1.3359239945       -0.8773830295        0.4299310426
  O         0.3633737145        0.1756242337       -0.6110568944
  H         0.2044081917       -1.3516369117        1.4384552552
  H         0.5687528341        2.1487599752       -0.5668495791
  O         0.9935067076        0.1285810579        0.3580322986
  H         1.7307527235        1.5524751688       -1.4238016849
  H         0.4595578587       -1.3162981119       -2.0009554077
  H         0.3516171478        0.3402036623        1.2210998640
      59
 i =      40, E =     -355.0216950962
  N        -1.2780378758        0.6078714379        1.0581954686
  N        -2.1118983457        2.6144705811       -0.1146479187
  B        -1.0097401436        1.9508166592        0.4694855851
  N        -3.3135917150        4.8007760299       -0.1326105833
  B        -2.0719604117        4.0738434571       -0.1067832831
  N         1.7283213384       -3.9505024185       -0.0162057700
  B         2.9785140930       -4.6754443541       -0.0831579828
  N         0.4129002995       -2.1092270855        0.8133142192
  B         1.7368631621       -2.5788233542        0.3939309872
  N         2.3232619092        0.8108131483        0.6687243599
  B         3.2504543353       -0.2508859545        0.3074959800
  N         0.3220739763        2.6181052884        0.3347361901
  B         2.1920867866        1.8251269607       -0.3532213035
  N        -0.8163639609        4.8002654888        0.0081705021
  B         0.4306520587        4.0720913234        0.0942524090
  N         4.2215000987       -3.9299857984       -0.0495690488
  B         5.4786958701       -4.6707077328       -0.0253303999
  N         2.9784493370       -1.7103438285        0.2968805995
  B         4.2393710928       -2.4824900056        0.0326217568
  N         4.4233174816        0.4427662585       -0.0570529694
  B         5.6143809931       -0.3361594824       -0.0896250722
  N         3.2489512106        2.7157118377       -0.2368089954
  B         4.4309523647        1.9256368682       -0.0802746341
  N         1.7254463321        4.7452835818       -0.0531746929
  B         3.0548261689        4.1053481969       -0.0981879909
  N         6.7506239046       -3.9778400999       -0.0132496565
  B         8.0063341138       -4.7143828556       -0.0571680204
  N         5.5128992038       -1.7850497791       -0.0598777334
  B         6.7644516830       -2.5305594510       -0.0642794503
  N        -5.7674041198        0.4039603043       -0.1351716300
  B        -4.5528010797       -0.3514129411       -0.1914839680
  N        -6.9679846147        2.6363771625       -0.0009655078
  B        -5.7670775189        1.8627399912       -0.0783328769
  N        -8.3030007782        4.8172799389       -0.0261010465
  B        -7.0438336870        4.0853194705       -0.0331750672
  N        -3.3332071168       -3.9755476742       -0.0859383924
  B        -2.0642329387       -4.6815590696       -0.1055969548
  N        -4.5780409257       -1.8014058406       -0.1012198861
  B        -3.3284291727       -2.5258957835       -0.0341644212
  N        -3.3135686580        0.3935310902       -0.2332091242
  B        -2.1794978249       -0.3136995331        0.3049191374
  N        -4.5502307330        2.6054809320       -0.1251081037
  B        -3.3409714661        1.8582706227       -0.1790674355
  N        -5.8007455390        4.8040955285       -0.0755497848
  B        -4.5587684673        4.0632356947       -0.1031168943
  N        -0.8093896534       -3.9659466596       -0.1429061954
  B         0.4600420654       -4.6790726634       -0.0802203035
  N        -2.0683767667       -1.7775712122        0.1955126968
  B        -0.8499714288       -2.5890999786        0.2401868043
  H         0.7668823308       -1.9761103045       -1.9124483274
  H        -0.9138555551        0.2713549884        1.9397431413
  H         1.3282586014       -0.8799721771        0.4348628306
  O         0.3633292360        0.1756833577       -0.6104448908
  H         0.2057528366       -1.3552787471        1.4464529188
  H         0.5660338571        2.1512938508       -0.5688762135
  O         0.9933039965        0.1286193414        0.3574684782
  H         1.7293896210        1.5541472628       -1.4247074841
  H         0.4603434523       -1.3179413574       -2.0027054854
  H         0.3443446412        0.3445407938        1.2176346908
      59
 i =      41, E =     -355.0472631737
  N        -1.2041527067        0.6017595197        1.1099769311
  N        -2.0916153119        2.6138715583       -0.0723319124
  B        -0.9802170794        1.9584055821        0.5010239203
  N        -3.2997123964        4.8039161743       -0.1583868562
  B        -2.0576045488        4.0778897469       -0.1037755390
  N         1.7418439270       -3.9437405412       -0.0033290924
  B         2.9921907337       -4.6705193570       -0.0869977605
  N         0.4430843821       -2.0809536004        0.8347644402
  B         1.7723175518       -2.5752651149        0.4160208551
  N         2.3076978409        0.7890009084        0.6342439208
  B         3.2505954629       -0.2545017872        0.2949727102
  N         0.3522060085        2.6242913941        0.3278327519
  B         2.1650282804        1.8403398655       -0.3575592146
  N        -0.8042070000        4.8055428607        0.0105862751
  B         0.4466739784        4.0848604444        0.0978244393
  N         4.2354537178       -3.9276153289       -0.0437436258
  B         5.4899574299       -4.6644143620       -0.0265946597
  N         3.0058809695       -1.7213498169        0.3162491623
  B         4.2560296000       -2.4787029118        0.0462462395
  N         4.4317764724        0.4464976060       -0.0587044571
  B         5.6244937363       -0.3268327180       -0.0970995809
  N         3.2447616597        2.7183164355       -0.2433099783
  B         4.4301627674        1.9294107269       -0.0871812611
  N         1.7361680592        4.7589514147       -0.0540550216
  B         3.0648604864        4.1104978916       -0.1061102696
  N         6.7608492882       -3.9687232061       -0.0187429229
  B         8.0168108382       -4.7019497391       -0.0619426969
  N         5.5280668747       -1.7770178975       -0.0599982588
  B         6.7749344337       -2.5208249580       -0.0719725427
  N        -5.7522728673        0.4125791343       -0.1641643643
  B        -4.5366290845       -0.3427667530       -0.1981742541
  N        -6.9626613271        2.6433257532       -0.0044096097
  B        -5.7591025015        1.8712854532       -0.0971146621
  N        -8.2935493543        4.8300432354       -0.0347880238
  B        -7.0356276567        4.0936819948       -0.0417062691
  N        -3.3216731189       -3.9616033026       -0.0857706689
  B        -2.0520120105       -4.6665045428       -0.1044896247
  N        -4.5645757438       -1.7913627349       -0.1078052645
  B        -3.3172326138       -2.5143755397       -0.0237975465
  N        -3.2852331911        0.3987052741       -0.2042826400
  B        -2.1539410115       -0.3059013943        0.3407393955
  N        -4.5372072636        2.6118345106       -0.1535208259
  B        -3.3239867950        1.8642648339       -0.1665773200
  N        -5.7909354879        4.8153648883       -0.0875889923
  B        -4.5487617931        4.0712606226       -0.1260425157
  N        -0.7947428008       -3.9435922599       -0.1269164846
  B         0.4719183281       -4.6662535443       -0.0771796713
  N        -2.0551624589       -1.7657579147        0.2281068234
  B        -0.8303466388       -2.5669654839        0.2600447786
  H         0.7657343865       -2.0131699855       -1.9664568609
  H        -1.0206931979        0.3275859508        2.0839346597
  H         1.1964853675       -0.9232870039        0.5175900071
  O         0.3625155259        0.1767650417       -0.5992485733
  H         0.2294581822       -1.4150112547        1.5835155301
  H         0.5215469788        2.1914430818       -0.6067851259
  O         0.9895955160        0.1293197296        0.3471536441
  H         1.7069977506        1.5824243398       -1.4397272667
  H         0.4735880492       -1.3440479026       -2.0316284832
  H         0.2173184594        0.4152917279        1.1577964144
      59
 i =      42, E =     -355.0487836473
  N        -1.1934404153        0.5971893333        1.1184672956
  N        -2.0910485405        2.6146790886       -0.0707436779
  B        -0.9784538801        1.9611553542        0.5009221781
  N        -3.2989046342        4.8041587289       -0.1589743061
  B        -2.0567091310        4.0780605217       -0.1032629914
  N         1.7430545139       -3.9437560740       -0.0026287206
  B         2.9932126127       -4.6704328232       -0.0872362268
  N         0.4439177094       -2.0751472150        0.8385270468
  B         1.7751673425       -2.5763870444        0.4164477611
  N         2.3071850626        0.7878768143        0.6303769762
  B         3.2499858454       -0.2541581604        0.2948266621
  N         0.3535930548        2.6248304619        0.3277489371
  B         2.1642448193        1.8401395851       -0.3568705164
  N        -0.8032994856        4.8060744682        0.0105996091
  B         0.4475149089        4.0853592452        0.0976160801
  N         4.2365668837       -3.9275454482       -0.0432335842
  B         5.4909724803       -4.6643350074       -0.0266161399
  N         3.0067536233       -1.7217567485        0.3166204933
  B         4.2575989298       -2.4789209482        0.0466319153
  N         4.4316979351        0.4462417811       -0.0591334854
  B         5.6246392041       -0.3261752921       -0.0980335703
  N         3.2446672293        2.7185978858       -0.2430052564
  B         4.4297437666        1.9294064324       -0.0876605490
  N         1.7370331555        4.7594367289       -0.0541298808
  B         3.0652322184        4.1104362826       -0.1064022249
  N         6.7616372359       -3.9682129316       -0.0190374443
  B         8.0175565476       -4.7014847197       -0.0619592045
  N         5.5290239040       -1.7765288211       -0.0600901642
  B         6.7757815905       -2.5204070982       -0.0721967749
  N        -5.7517864360        0.4128876815       -0.1645835746
  B        -4.5355950151       -0.3422078695       -0.1980156483
  N        -6.9625740441        2.6435897573       -0.0051475652
  B        -5.7588461255        1.8718607186       -0.0987032490
  N        -8.2930378625        4.8303945983       -0.0357404014
  B        -7.0352216504        4.0940017863       -0.0422412596
  N        -3.3209455455       -3.9610601105       -0.0855335393
  B        -2.0511944965       -4.6658836114       -0.1040364647
  N        -4.5637610155       -1.7908373638       -0.1079248479
  B        -3.3163068193       -2.5136263488       -0.0234322295
  N        -3.2845005075        0.3989237730       -0.2002389872
  B        -2.1520474220       -0.3061390145        0.3407286942
  N        -4.5364111152        2.6123632369       -0.1549123229
  B        -3.3231780907        1.8647059412       -0.1652461337
  N        -5.7901660959        4.8159539245       -0.0878543157
  B        -4.5480282063        4.0716420367       -0.1273902494
  N        -0.7943613406       -3.9433488949       -0.1249516922
  B         0.4727466894       -4.6657654554       -0.0764124868
  N        -2.0540499255       -1.7651045054        0.2308999104
  B        -0.8294457473       -2.5660443106        0.2603598580
  H         0.7650630547       -2.0138780945       -1.9685179805
  H        -1.0320969566        0.3354890226        2.0842420256
  H         1.1878552467       -0.9244035377        0.5207489029
  O         0.3624092551        0.1769064213       -0.5977862090
  H         0.2329175148       -1.4226468605        1.5872940652
  H         0.5199619026        2.1930049850       -0.6083612397
  O         0.9891112089        0.1294112343        0.3458063957
  H         1.7066304957        1.5842065118       -1.4400625741
  H         0.4744140334       -1.3443612339       -2.0324716160
  H         0.2034210354        0.4153285197        1.1560713387
      59
 i =      43, E =     -355.0513089334
  N        -1.1785142288        0.5944194886        1.1209916269
  N        -2.0899221158        2.6152511776       -0.0678859342
  B        -0.9753112250        1.9633969932        0.5022135002
  N        -3.2974865071        4.8043932534       -0.1599454686
  B        -2.0553484037        4.0789848057       -0.1025275431
  N         1.7445196794       -3.9438655793       -0.0016669553
  B         2.9949943200       -4.6702245378       -0.0876002551
  N         0.4471876837       -2.0722264403        0.8389327062
  B         1.7783333132       -2.5765987338        0.4181393408
  N         2.3059105335        0.7859648910        0.6245679574
  B         3.2492314941       -0.2540568350        0.2944830255
  N         0.3557152098        2.6259904214        0.3273926370
  B         2.1632063168        1.8406468953       -0.3563565245
  N        -0.8019904752        4.8066412412        0.0106150048
  B         0.4490596505        4.0862592085        0.0973593813
  N         4.2383012304       -3.9276327709       -0.0425009947
  B         5.4925043786       -4.6639221555       -0.0266625371
  N         3.0085320089       -1.7226725095        0.3171472389
  B         4.2595835190       -2.4787326215        0.0473108421
  N         4.4319307322        0.4461764608       -0.0596463302
  B         5.6248697925       -0.3252909557       -0.0993064200
  N         3.2444242191        2.7187854216       -0.2425017282
  B         4.4293481465        1.9293604796       -0.0882803976
  N         1.7381864117        4.7602830860       -0.0542919470
  B         3.0660144608        4.1106021413       -0.1068467655
  N         6.7629245050       -3.9675053757       -0.0194818220
  B         8.0187650223       -4.7007370983       -0.0620501749
  N         5.5306860384       -1.7758407213       -0.0602644096
  B         6.7769850466       -2.5196220115       -0.0725900237
  N        -5.7506326818        0.4135309507       -0.1654992682
  B        -4.5344928835       -0.3415669937       -0.1975496166
  N        -6.9622716102        2.6439768749       -0.0062818039
  B        -5.7584297145        1.8726587303       -0.1010551228
  N        -8.2921972285        4.8310668167       -0.0372001665
  B        -7.0345425761        4.0945213922       -0.0430853761
  N        -3.3197326331       -3.9600147496       -0.0852166705
  B        -2.0502023886       -4.6651916325       -0.1033699261
  N        -4.5622349275       -1.7899112769       -0.1082166241
  B        -3.3148909181       -2.5125881602       -0.0227427372
  N        -3.2823296346        0.3997075991       -0.1935533444
  B        -2.1476917338       -0.3063076575        0.3422613622
  N        -4.5350968583        2.6129881883       -0.1570948513
  B        -3.3220616115        1.8654331066       -0.1630691541
  N        -5.7889779254        4.8167731506       -0.0883126999
  B        -4.5469281280        4.0723752723       -0.1294118222
  N        -0.7931309415       -3.9423882907       -0.1219201411
  B         0.4739759644       -4.6650653248       -0.0752509216
  N        -2.0527364564       -1.7643389037        0.2347192418
  B        -0.8272226769       -2.5640500971        0.2619258206
  H         0.7642669450       -2.0155044668       -1.9720390696
  H        -1.0486967443        0.3455212013        2.0945205235
  H         1.1746763768       -0.9267174520        0.5249275410
  O         0.3622743695        0.1770858975       -0.5959300526
  H         0.2370395288       -1.4309208379        1.5976815402
  H         0.5176552303        2.1954406629       -0.6114859669
  O         0.9884965012        0.1295273864        0.3440963501
  H         1.7058953531        1.5871643363       -1.4405268422
  H         0.4756339449       -1.3451969205       -2.0337452455
  H         0.1810673800        0.4157057795        1.1544966786
      59
 i =      44, E =     -355.0540392539
  N        -1.1641149648        0.5919286263        1.1234304579
  N        -2.0884792034        2.6155581377       -0.0647454313
  B        -0.9723205255        1.9656650100        0.5029486661
  N        -3.2961564896        4.8046310311       -0.1608483670
  B        -2.0540693794        4.0798329597       -0.1018675477
  N         1.7459272715       -3.9438192974       -0.0007558375
  B         2.9965373080       -4.6699680668       -0.0878755238
  N         0.4500692192       -2.0698943457        0.8394053592
  B         1.7814055292       -2.5768709451        0.4195543975
  N         2.3043971060        0.7838116479        0.6191524450
  B         3.2487300435       -0.2541981781        0.2939689020
  N         0.3577890550        2.6270754142        0.3266292751
  B         2.1620815478        1.8414995793       -0.3563736345
  N        -0.8007235435        4.8071960068        0.0106214306
  B         0.4504847973        4.0871258769        0.0971585844
  N         4.2399651227       -3.9276132148       -0.0418429879
  B         5.4938996554       -4.6634950497       -0.0267086338
  N         3.0103489077       -1.7235483010        0.3176834567
  B         4.2611638744       -2.4784612353        0.0479620146
  N         4.4323201001        0.4462292530       -0.0600574346
  B         5.6252366404       -0.3244932761       -0.1003690043
  N         3.2443474093        2.7190269525       -0.2419907481
  B         4.4291628570        1.9293064287       -0.0888027835
  N         1.7392800239        4.7611771919       -0.0544786453
  B         3.0668184228        4.1107890358       -0.1072841625
  N         6.7642013733       -3.9668278280       -0.0198732772
  B         8.0199015565       -4.7000098436       -0.0621840236
  N         5.5322275081       -1.7752052384       -0.0604574777
  B         6.7781368254       -2.5188933328       -0.0729933695
  N        -5.7495640022        0.4141502281       -0.1665015362
  B        -4.5333671178       -0.3408985016       -0.1968269039
  N        -6.9619547410        2.6443376338       -0.0073597665
  B        -5.7579082222        1.8733860109       -0.1031172912
  N        -8.2914152143        4.8316838393       -0.0385561441
  B        -7.0337916721        4.0949887119       -0.0439176002
  N        -3.3185952502       -3.9590143880       -0.0849392380
  B        -2.0491889180       -4.6644744203       -0.1027529465
  N        -4.5607657507       -1.7890832817       -0.1085447347
  B        -3.3136799984       -2.5117365014       -0.0219824024
  N        -3.2799314806        0.4002666361       -0.1868265079
  B        -2.1435870102       -0.3063999674        0.3436550823
  N        -4.5340625371        2.6135427320       -0.1590632519
  B        -3.3209090471        1.8661527566       -0.1609225000
  N        -5.7879848658        4.8173866380       -0.0887657089
  B        -4.5458955305        4.0730531050       -0.1311985960
  N        -0.7920086208       -3.9411984997       -0.1189707204
  B         0.4751658369       -4.6644240381       -0.0741734585
  N        -2.0512974380       -1.7636243974        0.2379847663
  B        -0.8250758961       -2.5626202088        0.2635162191
  H         0.7636262014       -2.0172485425       -1.9754082754
  H        -1.0647599650        0.3552186340        2.1048422085
  H         1.1628431634       -0.9287709628        0.5283887519
  O         0.3621579917        0.1772407825       -0.5943285425
  H         0.2409454244       -1.4386274824        1.6075997939
  H         0.5156426855        2.1978061669       -0.6142001650
  O         0.9879661447        0.1296276118        0.3426209010
  H         1.7050956622        1.5900288989       -1.4410089701
  H         0.4767148666       -1.3459641281       -2.0348720130
  H         0.1587846848        0.4159241155        1.1534305133
      59
 i =      45, E =     -355.0546450025
  N        -1.1615496430        0.5915720877        1.1242653116
  N        -2.0882052263        2.6156123130       -0.0640333728
  B        -0.9716569650        1.9660797342        0.5028871647
  N        -3.2959262819        4.8046681883       -0.1610014422
  B        -2.0538179353        4.0799726167       -0.1017485662
  N         1.7461851486       -3.9438100429       -0.0006055070
  B         2.9967976032       -4.6698913288       -0.0878976532
  N         0.4505164556       -2.0695808126        0.8396249903
  B         1.7819580791       -2.5769033455        0.4197467760
  N         2.3040430071        0.7833201467        0.6180652817
  B         3.2486986144       -0.2542512713        0.2938020265
  N         0.3581908436        2.6273126624        0.3263820506
  B         2.1618584136        1.8417277087       -0.3564987176
  N        -0.8005034932        4.8073052780        0.0106193886
  B         0.4507534581        4.0872954902        0.0971224333
  N         4.2402459411       -3.9275849004       -0.0417367309
  B         5.4941512745       -4.6633927164       -0.0267172085
  N         3.0107017177       -1.7237190254        0.3177910009
  B         4.2613970269       -2.4783882240        0.0480750246
  N         4.4324611077        0.4462541507       -0.0600997798
  B         5.6253425911       -0.3243622618       -0.1005120726
  N         3.2443690418        2.7190780648       -0.2418889402
  B         4.4291718923        1.9292905345       -0.0888737968
  N         1.7394800050        4.7613607781       -0.0545246035
  B         3.0669833020        4.1108327460       -0.1073712311
  N         6.7644419529       -3.9667031432       -0.0199340412
  B         8.0201129859       -4.6998684964       -0.0622262106
  N         5.5324863656       -1.7750998287       -0.0605017482
  B         6.7783441671       -2.5187648430       -0.0730803344
  N        -5.7493326216        0.4142686419       -0.1667264395
  B        -4.5331205290       -0.3407681374       -0.1965716600
  N        -6.9618529482        2.6444033919       -0.0075573426
  B        -5.7578146436        1.8734969317       -0.1034282343
  N        -8.2912472016        4.8318107955       -0.0387972174
  B        -7.0336580530        4.0950481456       -0.0440833954
  N        -3.3183865124       -3.9588475707       -0.0848936808
  B        -2.0489853987       -4.6643228445       -0.1026426745
  N        -4.5604994937       -1.7889307578       -0.1086172416
  B        -3.3134674335       -2.5116051489       -0.0218032688
  N        -3.2794451541        0.4003706332       -0.1854882882
  B        -2.1427663380       -0.3064661952        0.3438793248
  N        -4.5338624625        2.6136315986       -0.1593749906
  B        -3.3206622678        1.8662777448       -0.1604697341
  N        -5.7878132351        4.8174794156       -0.0888562713
  B        -4.5457226650        4.0731669033       -0.1314731013
  N        -0.7917982499       -3.9410122119       -0.1184186025
  B         0.4753742251       -4.6643066865       -0.0739794759
  N        -2.0509771161       -1.7635097886        0.2384142712
  B        -0.8246852374       -2.5624468835        0.2638686249
  H         0.7635318589       -2.0175990475       -1.9760343596
  H        -1.0679000889        0.3571852233        2.1066283082
  H         1.1609692413       -0.9290281852        0.5288285203
  O         0.3621405777        0.1772639746       -0.5940888854
  H         0.2416953009       -1.4400605509        1.6093504448
  H         0.5153635925        2.1982335011       -0.6146436119
  O         0.9878867888        0.1296426137        0.3424001060
  H         1.7049008037        1.5905828366       -1.4411492243
  H         0.4769023591       -1.3461204733       -2.0350345774
  H         0.1541315108        0.4158466967        1.1534142949
      59
 i =      46, E =     -355.0567187964
  N        -1.1520252760        0.5901088464        1.1266820627
  N        -2.0872609405        2.6158587743       -0.0616659546
  B        -0.9693759158        1.9675986102        0.5030324116
  N        -3.2950464566        4.8048165344       -0.1615861364
  B        -2.0529223296        4.0805233236       -0.1012934567
  N         1.7471325247       -3.9437944024       -0.0000268283
  B         2.9978191343       -4.6696755804       -0.0880356688
  N         0.4523285836       -2.0681901720        0.8402400088
  B         1.7839876145       -2.5770425454        0.4205905445
  N         2.3029100137        0.7817180817        0.6141184192
  B         3.2484510709       -0.2543584855        0.2933205814
  N         0.3596424738        2.6281385759        0.3257150175
  B         2.1610894277        1.8423822146       -0.3566891758
  N        -0.7996652462        4.8077010050        0.0106189122
  B         0.4517387330        4.0879209272        0.0969717556
  N         4.2413226046       -3.9275303340       -0.0413164801
  B         5.4950908731       -4.6630572018       -0.0267487116
  N         3.0119462276       -1.7243220545        0.3181679232
  B         4.2624073945       -2.4781798639        0.0484984342
  N         4.4328490610        0.4463031029       -0.0603099127
  B         5.6256641011       -0.3238475414       -0.1011433694
  N         3.2443691781        2.7192426924       -0.2415303589
  B         4.4291116620        1.9292457349       -0.0891807544
  N         1.7402274229        4.7619918776       -0.0546734566
  B         3.0675614740        4.1109791999       -0.1076807677
  N         6.7653134825       -3.9662395504       -0.0201811792
  B         8.0208922316       -4.6993610107       -0.0623481023
  N         5.5334882640       -1.7746889529       -0.0606472270
  B         6.7791121773       -2.5182775398       -0.0733785024
  N        -5.7485259408        0.4146878487       -0.1674673130
  B        -4.5322733599       -0.3403040017       -0.1958526419
  N        -6.9615596018        2.6446435511       -0.0082847966
  B        -5.7574653096        1.8739503049       -0.1047072222
  N        -8.2906674876        4.8322580082       -0.0397061431
  B        -7.0331657296        4.0953202114       -0.0446727069
  N        -3.3176104647       -3.9582018767       -0.0847109500
  B        -2.0482678125       -4.6638101878       -0.1022287870
  N        -4.5595081526       -1.7883623787       -0.1088510678
  B        -3.3126444894       -2.5110564873       -0.0212257685
  N        -3.2777635595        0.4007748068       -0.1807500176
  B        -2.1398217029       -0.3066463851        0.3447647053
  N        -4.5331018187        2.6139790456       -0.1606104372
  B        -3.3198222277        1.8667506241       -0.1588790635
  N        -5.7871432333        4.8178806058       -0.0891763182
  B        -4.5450507070        4.0736048093       -0.1325872483
  N        -0.7910252362       -3.9403256078       -0.1164062174
  B         0.4761635896       -4.6638788350       -0.0732526342
  N        -2.0499038062       -1.7630587067        0.2403120765
  B        -0.8232342080       -2.5616055750        0.2650690187
  H         0.7631296204       -2.0188147866       -1.9783364133
  H        -1.0792053356        0.3641650331        2.1134095962
  H         1.1535222053       -0.9301492135        0.5308161952
  O         0.3620689214        0.1773593720       -0.5931027669
  H         0.2444307775       -1.4453547220        1.6159059514
  H         0.5141874251        2.1998059791       -0.6164351009
  O         0.9875602430        0.1297043342        0.3414916042
  H         1.7042628409        1.5925903510       -1.4415969794
  H         0.4776276133       -1.3466895547       -2.0357083290
  H         0.1378393602        0.4157323529        1.1530370348
      59
 i =      47, E =     -355.0152677782
  N        -1.3338506410        0.6154556788        1.0690937662
  N        -2.1065561848        2.6103849562       -0.1126905362
  B        -1.0179309992        1.9365706486        0.5033178475
  N        -3.3129982720        4.8017856349       -0.1499353202
  B        -2.0711972791        4.0692423137       -0.1109201020
  N         1.7278581448       -3.9441782789       -0.0115107716
  B         2.9770784493       -4.6740912421       -0.0855083709
  N         0.4164380728       -2.0940993635        0.8251456902
  B         1.7435370096       -2.5746157844        0.4041012373
  N         2.3262245030        0.8153646306        0.6986293942
  B         3.2528807778       -0.2523867490        0.3043150914
  N         0.3292736273        2.6106235091        0.3401679132
  B         2.1766022912        1.8288357514       -0.3513636077
  N        -0.8168950969        4.7992874654        0.0106549291
  B         0.4314562572        4.0743804814        0.1003944645
  N         4.2195487277       -3.9289357559       -0.0497155849
  B         5.4760317575       -4.6702792006       -0.0260864742
  N         2.9867603764       -1.7123421785        0.3104235826
  B         4.2418941132       -2.4824309225        0.0400432555
  N         4.4238407570        0.4452052317       -0.0567843839
  B         5.6182592000       -0.3342109034       -0.0888745490
  N         3.2440275819        2.7159828636       -0.2489477924
  B         4.4298312934        1.9301918594       -0.0833639590
  N         1.7246683252        4.7489370118       -0.0513883001
  B         3.0553591536        4.1077934545       -0.1012368801
  N         6.7473891489       -3.9758537776       -0.0152137332
  B         8.0048467547       -4.7098558902       -0.0596193710
  N         5.5131905109       -1.7829725461       -0.0575720578
  B         6.7635124038       -2.5282858969       -0.0670653963
  N        -5.7657569683        0.4063000111       -0.1520956462
  B        -4.5504901569       -0.3499771717       -0.2124940096
  N        -6.9679275894        2.6398429413        0.0065205534
  B        -5.7651122631        1.8648861643       -0.0794103082
  N        -8.3027410838        4.8230642511       -0.0211042765
  B        -7.0433629903        4.0898718612       -0.0323942826
  N        -3.3336576038       -3.9713223954       -0.0884849568
  B        -2.0631775946       -4.6742173767       -0.1106480857
  N        -4.5799780370       -1.8000137183       -0.1042292941
  B        -3.3295349477       -2.5221709549       -0.0332616680
  N        -3.3129910265        0.3923578152       -0.2776025849
  B        -2.2014140973       -0.3021871654        0.3273935958
  N        -4.5491434693        2.6071904297       -0.1364150855
  B        -3.3373950807        1.8571086621       -0.1929717288
  N        -5.8008338579        4.8098235635       -0.0825398415
  B        -4.5587898701        4.0648401412       -0.1105776048
  N        -0.8069501008       -3.9535306734       -0.1576450988
  B         0.4599424062       -4.6723110083       -0.0881003569
  N        -2.0728516261       -1.7719286282        0.2042537089
  B        -0.8531516468       -2.5775313953        0.2393496073
  H         0.7710677799       -1.9936024795       -1.9309787898
  H        -0.8447357614        0.2170230627        1.9783592849
  H         1.3001253977       -0.9105086259        0.4932458427
  O         0.3634646026        0.1755009581       -0.6123101716
  H         0.1874416064       -1.3364696361        1.4832015424
  H         0.5361915554        2.1680400247       -0.5794530491
  O         0.9939204549        0.1285020819        0.3591872509
  H         1.7182315747        1.5506103104       -1.4311513937
  H         0.4627670557       -1.3344673035       -2.0228217236
  H         0.4812613018        0.4216417498        1.1562988413
      59
 i =      48, E =     -355.0220280296
  N        -1.3152177438        0.6059754805        1.0975763679
  N        -2.1056915369        2.6104393147       -0.1103788710
  B        -1.0174427379        1.9406654868        0.4992727589
  N        -3.3122558662        4.8017939725       -0.1506120666
  B        -2.0706241135        4.0697217752       -0.1105550700
  N         1.7286938066       -3.9442703756       -0.0105619238
  B         2.9781000219       -4.6739498321       -0.0857555085
  N         0.4164066194       -2.0867545135        0.8281561771
  B         1.7460216796       -2.5750274925        0.4047302218
  N         2.3291591442        0.8136095938        0.6905906703
  B         3.2521745283       -0.2506621206        0.3051785173
  N         0.3299939482        2.6101314871        0.3406569580
  B         2.1764855103        1.8278367831       -0.3493977129
  N        -0.8160580973        4.7993522271        0.0107015657
  B         0.4321521852        4.0743424473        0.1007620274
  N         4.2207829777       -3.9292588026       -0.0491135213
  B         5.4770267596       -4.6703166295       -0.0260869712
  N         2.9870794441       -1.7125705266        0.3107143768
  B         4.2432678633       -2.4825544852        0.0403890432
  N         4.4241976667        0.4448021533       -0.0579610536
  B         5.6175439361       -0.3334275782       -0.0900551238
  N         3.2436758987        2.7166000247       -0.2488037077
  B         4.4289899575        1.9298845277       -0.0841091132
  N         1.7251678360        4.7491768657       -0.0512210297
  B         3.0556078723        4.1074759256       -0.1014164824
  N         6.7483382903       -3.9755505531       -0.0154910821
  B         8.0053871010       -4.7096117224       -0.0595179352
  N         5.5141248434       -1.7825601649       -0.0575740121
  B         6.7640923683       -2.5279895907       -0.0671584913
  N        -5.7654324468        0.4067636121       -0.1524601760
  B        -4.5507727572       -0.3495371194       -0.2128580293
  N        -6.9680228680        2.6400801391        0.0057110827
  B        -5.7654786771        1.8654808982       -0.0811673356
  N        -8.3024205578        4.8234707383       -0.0221378204
  B        -7.0431701946        4.0901714394       -0.0327823399
  N        -3.3331168937       -3.9709191941       -0.0883322915
  B        -2.0625964159       -4.6738455806       -0.1101843701
  N        -4.5792018713       -1.7992265106       -0.1046210235
  B        -3.3289941167       -2.5216531617       -0.0327559104
  N        -3.3124201335        0.3934889497       -0.2734161954
  B        -2.2016978251       -0.3044931179        0.3239651360
  N        -4.5482854919        2.6075885927       -0.1376610654
  B        -3.3376682167        1.8577551205       -0.1935441382
  N        -5.8002279486        4.8104120598       -0.0827892532
  B        -4.5583066672        4.0654855038       -0.1121820185
  N        -0.8065519052       -3.9525093285       -0.1549462542
  B         0.4604531145       -4.6716555496       -0.0874184952
  N        -2.0725005958       -1.7713713101        0.2062761288
  B        -0.8519236039       -2.5760380107        0.2393914378
  H         0.7701564755       -1.9937049871       -1.9322494241
  H        -0.8609709606        0.2294598797        1.9573331503
  H         1.2910951794       -0.9117369176        0.4974454833
  O         0.3632969248        0.1757235430       -0.6100033375
  H         0.1902551033       -1.3461798181        1.4855840776
  H         0.5334077621        2.1695235453       -0.5795696068
  O         0.9931562036        0.1286463130        0.3570620775
  H         1.7184672189        1.5512949914       -1.4305022661
  H         0.4635976750       -1.3339574789       -2.0240578866
  H         0.4630991822        0.4265390374        1.1670392501
      59
 i =      49, E =     -355.0233029844
  N        -1.3070095910        0.6053028828        1.1048527551
  N        -2.1057690101        2.6102002746       -0.1079027370
  B        -1.0151632836        1.9395200565        0.4998369467
  N        -3.3112522918        4.8018361615       -0.1515896088
  B        -2.0696266240        4.0705471087       -0.1100674337
  N         1.7296201539       -3.9442079168       -0.0093581613
  B         2.9794826379       -4.6737356537       -0.0860295290
  N         0.4186920233       -2.0843829765        0.8266360161
  B         1.7481507387       -2.5745481491        0.4063156999
  N         2.3304988668        0.8113832358        0.6816665298
  B         3.2519871680       -0.2502990566        0.3054912378
  N         0.3309949948        2.6106366641        0.3410001165
  B         2.1762678252        1.8278213105       -0.3483526536
  N        -0.8151641546        4.7993800460        0.0107331256
  B         0.4332940013        4.0742156829        0.1011886746
  N         4.2222469156       -3.9295937000       -0.0483892857
  B         5.4783760099       -4.6702868523       -0.0260835960
  N         2.9881904837       -1.7130218731        0.3111082533
  B         4.2445469490       -2.4823217501        0.0409738318
  N         4.4246389468        0.4448335778       -0.0593297287
  B         5.6172409010       -0.3327362952       -0.0914141432
  N         3.2433346826        2.7168842823       -0.2485532879
  B         4.4284036500        1.9297384426       -0.0850515663
  N         1.7257695179        4.7495663695       -0.0509918968
  B         3.0559633324        4.1075511050       -0.1016510443
  N         6.7494083159       -3.9751434381       -0.0158213339
  B         8.0062134079       -4.7093345093       -0.0594333426
  N         5.5153364949       -1.7820494941       -0.0576159890
  B         6.7649010540       -2.5274662067       -0.0673367631
  N        -5.7651091876        0.4074483794       -0.1532261908
  B        -4.5509233844       -0.3490006843       -0.2130847794
  N        -6.9682138008        2.6403507031        0.0046470288
  B        -5.7656160330        1.8662148058       -0.0833163954
  N        -8.3019022281        4.8240034617       -0.0234219107
  B        -7.0428551797        4.0905942068       -0.0333246650
  N        -3.3323906165       -3.9702659879       -0.0881300435
  B        -2.0619451277       -4.6732246451       -0.1095635765
  N        -4.5782289586       -1.7983001033       -0.1052185926
  B        -3.3282927806       -2.5211698510       -0.0321583709
  N        -3.3108835578        0.3949688337       -0.2679249910
  B        -2.1967511871       -0.3041982624        0.3252679346
  N        -4.5476428623        2.6081866479       -0.1395444156
  B        -3.3373592494        1.8585864937       -0.1935484077
  N        -5.7995368154        4.8111309409       -0.0831658970
  B        -4.5576837944        4.0662542930       -0.1141462612
  N        -0.8056670589       -3.9511602401       -0.1517883866
  B         0.4611033575       -4.6708300128       -0.0864452133
  N        -2.0723531639       -1.7712969789        0.2081960616
  B        -0.8500251908       -2.5735439364        0.2402459949
  H         0.7691134038       -1.9940999394       -1.9342104011
  H        -0.8726403223        0.2374229309        1.9508773326
  H         1.2791802890       -0.9135650247        0.5022804725
  O         0.3631017532        0.1759826241       -0.6073182555
  H         0.1924529895       -1.3536055515        1.4933496982
  H         0.5302234182        2.1713735597       -0.5807349422
  O         0.9922666388        0.1288141932        0.3545884429
  H         1.7185959648        1.5524300355       -1.4295259135
  H         0.4646141200       -1.3336555364       -2.0256531042
  H         0.4438103157        0.4312053716        1.1746299764
      59
 i =      50, E =     -355.0234756225
  N        -1.3041522771        0.6070723816        1.1037506091
  N        -2.1049981350        2.6099236088       -0.1056463405
  B        -1.0137293529        1.9395246963        0.5002879739
  N        -3.3104512369        4.8020330583       -0.1523934195
  B        -2.0688612306        4.0708000791       -0.1096722229
  N         1.7305120675       -3.9439907608       -0.0083665129
  B         2.9804839392       -4.6735891748       -0.0861919415
  N         0.4204541803       -2.0822600228        0.8257308771
  B         1.7503313493       -2.5746087092        0.4072794446
  N         2.3303422876        0.8093927719        0.6756870361
  B         3.2521840606       -0.2507403108        0.3051779392
  N         0.3318540544        2.6107928688        0.3411959952
  B         2.1758529526        1.8283653186       -0.3483417075
  N        -0.8142823319        4.7994417106        0.0107691750
  B         0.4340533176        4.0743490010        0.1015154380
  N         4.2234071437       -3.9296763494       -0.0478148370
  B         5.4794112479       -4.6702638651       -0.0260785504
  N         2.9893002384       -1.7135037675        0.3115146112
  B         4.2454685213       -2.4821725719        0.0414861946
  N         4.4249046856        0.4449116637       -0.0603487802
  B         5.6172839886       -0.3322311049       -0.0924260005
  N         3.2432050471        2.7171557921       -0.2483053085
  B         4.4281613796        1.9297032764       -0.0858197984
  N         1.7262956310        4.7498821078       -0.0507964775
  B         3.0563307371        4.1076841553       -0.1018693337
  N         6.7502798744       -3.9748166513       -0.0160559425
  B         8.0068569552       -4.7090570631       -0.0593939181
  N         5.5162271780       -1.7816733912       -0.0576735031
  B         6.7656034260       -2.5270188066       -0.0675247450
  N        -5.7648904013        0.4079792812       -0.1539906820
  B        -4.5504934441       -0.3483486686       -0.2130519355
  N        -6.9683441813        2.6406225841        0.0037716134
  B        -5.7655549455        1.8668404012       -0.0849631697
  N        -8.3015266849        4.8244699720       -0.0244223264
  B        -7.0425012998        4.0909088483       -0.0338229834
  N        -3.3317903411       -3.9697509408       -0.0879511130
  B        -2.0613132709       -4.6726267427       -0.1090357503
  N        -4.5774798562       -1.7977206621       -0.1057133342
  B        -3.3279230537       -2.5207520019       -0.0316973582
  N        -3.3093703139        0.3954849048       -0.2634099845
  B        -2.1936319718       -0.3037335613        0.3262784735
  N        -4.5474423980        2.6087509396       -0.1412149478
  B        -3.3370249782        1.8592306002       -0.1932348985
  N        -5.7990944435        4.8117004613       -0.0834873245
  B        -4.5571714068        4.0667574001       -0.1156544545
  N        -0.8050448353       -3.9500283781       -0.1493754883
  B         0.4617094345       -4.6702242655       -0.0855948476
  N        -2.0715956221       -1.7707913796        0.2099223173
  B        -0.8488546601       -2.5721470148        0.2407197681
  H         0.7683149477       -1.9945081729       -1.9358290070
  H        -0.8789940318        0.2412055332        1.9526919676
  H         1.2695710621       -0.9150841045        0.5059862986
  O         0.3629453770        0.1761902130       -0.6051668963
  H         0.1943205396       -1.3594041567        1.4999280800
  H         0.5278360287        2.1729074052       -0.5817486409
  O         0.9915538997        0.1289487049        0.3526065000
  H         1.7185292941        1.5534528701       -1.4288927319
  H         0.4653638935       -1.3333520077       -2.0269419947
  H         0.4306243853        0.4338334589        1.1774159054
      59
 i =      51, E =     -355.0166600822
  N        -1.2754382599        0.6202370751        1.0923711085
  N        -2.0988184626        2.6105253928       -0.0848562450
  B        -0.9993466249        1.9464088063        0.5033086923
  N        -3.3025924645        4.8037376703       -0.1603348108
  B        -2.0608510898        4.0720462150       -0.1058526193
  N         1.7395959897       -3.9425402375        0.0010087788
  B         2.9907185567       -4.6719190154       -0.0874238098
  N         0.4392657239       -2.0633054553        0.8159233378
  B         1.7730715124       -2.5751780682        0.4164013306
  N         2.3235173579        0.7889448169        0.6241560569
  B         3.2537900810       -0.2570512048        0.2991227597
  N         0.3407520529        2.6127482876        0.3430038471
  B         2.1704773396        1.8353604243       -0.3509270288
  N        -0.8061356747        4.8002622761        0.0111145172
  B         0.4416071706        4.0758579285        0.1047476025
  N         4.2344045187       -3.9302636832       -0.0421983092
  B         5.4894902999       -4.6696891358       -0.0260096943
  N         3.0018793797       -1.7203062855        0.3156592173
  B         4.2545871108       -2.4807176285        0.0467542860
  N         4.4279463409        0.4456592782       -0.0699085552
  B         5.6185543074       -0.3275182097       -0.1019592963
  N         3.2424362120        2.7197493936       -0.2457291963
  B         4.4262665330        1.9293341757       -0.0933795738
  N         1.7316939547        4.7532920530       -0.0487810368
  B         3.0602648110        4.1096497768       -0.1041659674
  N         6.7587121854       -3.9715128767       -0.0181871190
  B         8.0132924166       -4.7062677621       -0.0591768181
  N         5.5248943654       -1.7782075880       -0.0584145592
  B         6.7724006818       -2.5225962839       -0.0697014346
  N        -5.7612194152        0.4134259140       -0.1624317174
  B        -4.5444928982       -0.3416172460       -0.2113374747
  N        -6.9685793878        2.6436666596       -0.0049420571
  B        -5.7652180364        1.8726110964       -0.1007509846
  N        -8.2973175732        4.8295906823       -0.0340892334
  B        -7.0392573129        4.0940164145       -0.0391877779
  N        -3.3255735496       -3.9644374671       -0.0860613534
  B        -2.0551406507       -4.6665831140       -0.1036499857
  N        -4.5701229577       -1.7919758712       -0.1106659393
  B        -3.3235203979       -2.5158524246       -0.0267969265
  N        -3.2972792966        0.3996699569       -0.2216156357
  B        -2.1685865697       -0.3000095818        0.3335666641
  N        -4.5449746473        2.6143888292       -0.1588278835
  B        -3.3320426182        1.8648259747       -0.1878722119
  N        -5.7946101896        4.8174680272       -0.0867474732
  B        -4.5521982463        4.0719080878       -0.1301314989
  N        -0.7985040293       -3.9402803555       -0.1267239664
  B         0.4679354285       -4.6642219001       -0.0766934768
  N        -2.0627413972       -1.7648918184        0.2278283988
  B        -0.8382911885       -2.5590361231        0.2455547070
  H         0.7604710216       -1.9985997515       -1.9522101808
  H        -0.9395394322        0.2769744628        1.9803313242
  H         1.1741960022       -0.9317816091        0.5414719086
  O         0.3613973429        0.1782451597       -0.5838697503
  H         0.2128402591       -1.4146019213        1.5696658011
  H         0.5052087628        2.1878557293       -0.5925215119
  O         0.9844981810        0.1302802744        0.3329864810
  H         1.7164974237        1.5642150303       -1.4249506330
  H         0.4726039478       -1.3303691924       -2.0398853596
  H         0.3135816876        0.4539538881        1.1888505104
      59
 i =      52, E =     -355.0154415682
  N        -1.2687992316        0.6170603094        1.0941376838
  N        -2.0990970316        2.6125800262       -0.0849695185
  B        -0.9983845010        1.9509282154        0.5022500601
  N        -3.3017424405        4.8036707739       -0.1607379652
  B        -2.0605312620        4.0725091117       -0.1057473774
  N         1.7407090303       -3.9428056467        0.0015630075
  B         2.9916215614       -4.6719599947       -0.0871500782
  N         0.4410785995       -2.0594232369        0.8175630608
  B         1.7756277167       -2.5760259408        0.4162321591
  N         2.3206804389        0.7869168575        0.6239725631
  B         3.2531760364       -0.2578255229        0.2967499711
  N         0.3420152401        2.6135536487        0.3424736947
  B         2.1694396908        1.8360512007       -0.3519456440
  N        -0.8056057029        4.8003395951        0.0111494439
  B         0.4423235815        4.0763733626        0.1048872046
  N         4.2353228176       -3.9301865179       -0.0417123482
  B         5.4900396848       -4.6694107957       -0.0259658416
  N         3.0037753008       -1.7219825758        0.3159054001
  B         4.2557936733       -2.4811041945        0.0471638839
  N         4.4281300244        0.4453768723       -0.0702883847
  B         5.6194972361       -0.3272368543       -0.1024691619
  N         3.2423516763        2.7198379739       -0.2455012639
  B         4.4264172708        1.9292806578       -0.0939886018
  N         1.7321523859        4.7537113556       -0.0485102408
  B         3.0609820847        4.1100133939       -0.1044823249
  N         6.7593204682       -3.9712582881       -0.0182195578
  B         8.0139166090       -4.7058999510       -0.0592267869
  N         5.5255521146       -1.7780353542       -0.0586302233
  B         6.7728725757       -2.5222830609       -0.0701177253
  N        -5.7601353492        0.4137325923       -0.1634532050
  B        -4.5438366639       -0.3411750977       -0.2101028763
  N        -6.9682436968        2.6440040621       -0.0057416137
  B        -5.7649722739        1.8728898236       -0.1017221037
  N        -8.2968628176        4.8302142975       -0.0348421777
  B        -7.0389759411        4.0944086886       -0.0400302360
  N        -3.3249909040       -3.9637356593       -0.0857238795
  B        -2.0545878697       -4.6661119388       -0.1030311785
  N        -4.5694018472       -1.7914730665       -0.1110138557
  B        -3.3225461641       -2.5150826153       -0.0261018787
  N        -3.2983096546        0.3999437110       -0.2212575391
  B        -2.1701468675       -0.3003960255        0.3322596786
  N        -4.5441027405        2.6144781020       -0.1604711905
  B        -3.3314558479        1.8650094131       -0.1858330329
  N        -5.7942229364        4.8179542168       -0.0870191671
  B        -4.5518611729        4.0724801538       -0.1309636023
  N        -0.7980120541       -3.9401861533       -0.1247245280
  B         0.4687208609       -4.6639230226       -0.0755605884
  N        -2.0618960782       -1.7641742665        0.2291792066
  B        -0.8377675538       -2.5587640913        0.2458142726
  H         0.7596338377       -1.9985960694       -1.9534167406
  H        -0.9459797668        0.2805544235        1.9867699727
  H         1.1667166164       -0.9341985872        0.5436748493
  O         0.3612276652        0.1784702723       -0.5815355406
  H         0.2153978849       -1.4210843472        1.5761944571
  H         0.5041286562        2.1889442359       -0.5928859569
  O         0.9837247894        0.1304261872        0.3308361057
  H         1.7151741698        1.5654728774       -1.4269838232
  H         0.4729918145       -1.3294388419       -2.0410769369
  H         0.3090212004        0.4527280605        1.1830443058
      59
 i =      53, E =     -355.0128365298
  N        -1.2586258697        0.6140384044        1.0934144733
  N        -2.0991890748        2.6149289038       -0.0847484581
  B        -0.9967707151        1.9553616738        0.5018470246
  N        -3.3007102801        4.8039187272       -0.1613425591
  B        -2.0598715556        4.0739494920       -0.1056851930
  N         1.7422417815       -3.9432976021        0.0024975538
  B         2.9933410610       -4.6721003445       -0.0867255291
  N         0.4449337447       -2.0555817051        0.8176298118
  B         1.7792621222       -2.5767998929        0.4164441146
  N         2.3171155387        0.7844240366        0.6222253571
  B         3.2518896688       -0.2587661419        0.2933653512
  N         0.3440056429        2.6153616443        0.3418273583
  B         2.1681126661        1.8364563663       -0.3529849704
  N        -0.8047343100        4.8006511036        0.0112101547
  B         0.4436421987        4.0774372065        0.1049923037
  N         4.2368037939       -3.9303682080       -0.0408988375
  B         5.4911164125       -4.6691153414       -0.0258684239
  N         3.0066911534       -1.7244409351        0.3160640660
  B         4.2578650748       -2.4815871466        0.0477895793
  N         4.4283783902        0.4449545454       -0.0710498277
  B         5.6207025327       -0.3267708747       -0.1033182363
  N         3.2421201146        2.7199336222       -0.2451749884
  B         4.4263925392        1.9291155033       -0.0949227296
  N         1.7330757287        4.7545121457       -0.0480942792
  B         3.0619555755        4.1103403918       -0.1050085052
  N         6.7603377812       -3.9708117338       -0.0183126789
  B         8.0149337711       -4.7052380171       -0.0592644165
  N         5.5269233283       -1.7777110108       -0.0590229872
  B         6.7737973772       -2.5217533232       -0.0707819475
  N        -5.7588485606        0.4143050000       -0.1648877859
  B        -4.5433845319       -0.3407697251       -0.2084141422
  N        -6.9677583688        2.6445259806       -0.0071070824
  B        -5.7643316151        1.8733985954       -0.1034383395
  N        -8.2960467622        4.8311049726       -0.0361346820
  B        -7.0385005163        4.0949958945       -0.0414036955
  N        -3.3239358573       -3.9626143026       -0.0851542297
  B        -2.0539088548       -4.6653402305       -0.1019902719
  N        -4.5681586276       -1.7907627392       -0.1114532990
  B        -3.3211603547       -2.5139986327       -0.0250227903
  N        -3.2987821419        0.4008213609       -0.2202594697
  B        -2.1705553133       -0.3002076954        0.3315728218
  N        -4.5430623531        2.6148940869       -0.1628405059
  B        -3.3307944217        1.8655137803       -0.1829380955
  N        -5.7934822170        4.8187300988       -0.0874431383
  B        -4.5511161795        4.0731522214       -0.1323716822
  N        -0.7968860128       -3.9397005189       -0.1211788544
  B         0.4700029134       -4.6634598863       -0.0737099222
  N        -2.0610272706       -1.7634898303        0.2309630495
  B        -0.8361793446       -2.5574035507        0.2467728214
  H         0.7581020469       -1.9984065764       -1.9554144263
  H        -0.9568470742        0.2862180488        1.9991472677
  H         1.1541753261       -0.9386037855        0.5473382009
  O         0.3609390641        0.1788531453       -0.5775653529
  H         0.2192416156       -1.4306259544        1.5888981331
  H         0.5024544842        2.1906424091       -0.5939250037
  O         0.9824093417        0.1306743622        0.3271785985
  H         1.7130840430        1.5676700091       -1.4301201644
  H         0.4736980023       -1.3280119237       -2.0429759672
  H         0.3003318685        0.4509695447        1.1744204848
      59
 i =      54, E =     -355.0105571321
  N        -1.2511374639        0.6120443790        1.0932620871
  N        -2.0988551567        2.6158805637       -0.0841627011
  B        -0.9955771106        1.9571848632        0.5018497094
  N        -3.3001832688        4.8042701011       -0.1616977640
  B        -2.0593394222        4.0750216706       -0.1057109375
  N         1.7432608365       -3.9435288433        0.0032220815
  B         2.9944587643       -4.6721390494       -0.0864314193
  N         0.4475166765       -2.0529452893        0.8176344769
  B         1.7818660672       -2.5774285672        0.4165677367
  N         2.3155702575        0.7831237023        0.6200218053
  B         3.2509722390       -0.2591907339        0.2914570657
  N         0.3451629198        2.6166797182        0.3413938243
  B         2.1673939004        1.8364396905       -0.3535611838
  N        -0.8040657449        4.8010931091        0.0112364328
  B         0.4445682085        4.0782419172        0.1049688434
  N         4.2379026460       -3.9306095956       -0.0403115239
  B         5.4919704400       -4.6690047756       -0.0257793048
  N         3.0083542039       -1.7257518414        0.3159932096
  B         4.2593209497       -2.4818781840        0.0481504612
  N         4.4284580862        0.4446610068       -0.0717191758
  B         5.6211257871       -0.3264219691       -0.1039214561
  N         3.2418883917        2.7198904408       -0.2450316298
  B         4.4262859757        1.9289676730       -0.0955423279
  N         1.7338545814        4.7551793299       -0.0478482845
  B         3.0624937277        4.1104192324       -0.1053705508
  N         6.7610695578       -3.9704756933       -0.0184073184
  B         8.0156539522       -4.7047558985       -0.0592461186
  N         5.5280349013       -1.7774747121       -0.0593255582
  B         6.7745493358       -2.5214417172       -0.0712004603
  N        -5.7583154239        0.4147139597       -0.1656299925
  B        -4.5432025497       -0.3405273165       -0.2075467259
  N        -6.9675291447        2.6447559425       -0.0081092267
  B        -5.7639299623        1.8738442737       -0.1046711612
  N        -8.2955645511        4.8315648667       -0.0370871723
  B        -7.0381052006        4.0953477780       -0.0423368284
  N        -3.3232505776       -3.9619117357       -0.0847457878
  B        -2.0534212153       -4.6647944242       -0.1012357923
  N        -4.5673512959       -1.7903863738       -0.1116233605
  B        -3.3204202210       -2.5134657686       -0.0243610714
  N        -3.2983845871        0.4013857892       -0.2190864095
  B        -2.1697832103       -0.2997257380        0.3316011622
  N        -4.5426047120        2.6153386772       -0.1641394745
  B        -3.3304380804        1.8660894695       -0.1814099461
  N        -5.7929167819        4.8191524340       -0.0877080312
  B        -4.5505943378        4.0735304532       -0.1333278275
  N        -0.7960645297       -3.9390049014       -0.1184169357
  B         0.4708586470       -4.6631978509       -0.0724453806
  N        -2.0604268709       -1.7630412272        0.2319731536
  B        -0.8349281815       -2.5562716107        0.2474623701
  H         0.7569180953       -1.9981045166       -1.9567192384
  H        -0.9654975408        0.2909291273        2.0066152121
  H         1.1455115482       -0.9417878159        0.5499435526
  O         0.3607248659        0.1791373156       -0.5746186964
  H         0.2221329517       -1.4376326073        1.5976049935
  H         0.5014181550        2.1918361127       -0.5945636223
  O         0.9814330242        0.1308585575        0.3244640117
  H         1.7117977174        1.5692577437       -1.4320008296
  H         0.4741687287       -1.3268749828       -2.0442376825
  H         0.2931804715        0.4498887955        1.1693820421
      59
 i =      55, E =     -355.0041992166
  N        -1.2335550981        0.6077443901        1.0924764192
  N        -2.0978617272        2.6177412269       -0.0824095176
  B        -0.9924944911        1.9607814273        0.5019105124
  N        -3.2989468930        4.8050387182       -0.1624888616
  B        -2.0579832398        4.0772697444       -0.1057648194
  N         1.7456089591       -3.9440980097        0.0049495156
  B         2.9970029128       -4.6720872747       -0.0857357779
  N         0.4535524278       -2.0469200961        0.8176653199
  B         1.7879763412       -2.5788329678        0.4168845285
  N         2.3125070791        0.7802771902        0.6140707575
  B         3.2489743430       -0.2600687236        0.2873482302
  N         0.3475661451        2.6197371564        0.3404011641
  B         2.1658651467        1.8364071009       -0.3551002378
  N        -0.8024743055        4.8021849882        0.0112554049
  B         0.4467175330        4.0800968100        0.1048290450
  N         4.2404858568       -3.9311516625       -0.0389059928
  B         5.4940744247       -4.6686562695       -0.0255550971
  N         3.0119882027       -1.7285362750        0.3156331108
  B         4.2626777815       -2.4824510690        0.0489064072
  N         4.4285746659        0.4440203514       -0.0734150255
  B         5.6218431913       -0.3256148656       -0.1053470842
  N         3.2413917359        2.7198046582       -0.2448250580
  B         4.4259967714        1.9285483252       -0.0969984695
  N         1.7356975255        4.7567730367       -0.0473248090
  B         3.0636729768        4.1105228014       -0.1062355696
  N         6.7628335010       -3.9697117602       -0.0186523878
  B         8.0173481285       -4.7036203642       -0.0591661024
  N         5.5305908033       -1.7769444176       -0.0600545406
  B         6.7763480719       -2.5207646473       -0.0721190744
  N        -5.7571841968        0.4156795080       -0.1671734376
  B        -4.5426348661       -0.3398788894       -0.2057383623
  N        -6.9670766883        2.6452683365       -0.0105094235
  B        -5.7632250975        1.8748586493       -0.1075300242
  N        -8.2944304302        4.8325879228       -0.0393884070
  B        -7.0372232164        4.0960361032       -0.0444967997
  N        -3.3216606181       -3.9603939987       -0.0837872006
  B        -2.0521937273       -4.6635284287       -0.0994100926
  N        -4.5655069246       -1.7895158064       -0.1119091015
  B        -3.3187520177       -2.5122910108       -0.0228905115
  N        -3.2970753359        0.4026559620       -0.2157468471
  B        -2.1672167223       -0.2986549729        0.3319234667
  N        -4.5415643322        2.6164393565       -0.1668814355
  B        -3.3295231005        1.8674904468       -0.1782188657
  N        -5.7916118697        4.8201022624       -0.0883014463
  B        -4.5494323271        4.0744527662       -0.1354886246
  N        -0.7941211559       -3.9373845971       -0.1116581882
  B         0.4727703296       -4.6625617435       -0.0694623096
  N        -2.0588696767       -1.7618564743        0.2341403589
  B        -0.8320585801       -2.5533703879        0.2491269564
  H         0.7540227396       -1.9971898236       -1.9597136673
  H        -0.9867662052        0.3025055051        2.0240724245
  H         1.1253949565       -0.9492751166        0.5560248437
  O         0.3602075317        0.1798236683       -0.5675018726
  H         0.2291728868       -1.4544729290        1.6178840452
  H         0.4992063471        2.1946771997       -0.5959210213
  O         0.9790750144        0.1313034346        0.3179076840
  H         1.7089276720        1.5730505049       -1.4360803282
  H         0.4752181311       -1.3240172194       -2.0471108866
  H         0.2751916212        0.4474088079        1.1587516859
      59
 i =      56, E =     -354.9986244816
  N        -1.2215430424        0.6048497798        1.0925468857
  N        -2.0968904071        2.6186088922       -0.0806922131
  B        -0.9900312571        1.9627027832        0.5017651264
  N        -3.2980458514        4.8055228894       -0.1629895439
  B        -2.0569057713        4.0785094054       -0.1057710974
  N         1.7472069169       -3.9444668794        0.0062391995
  B         2.9987211193       -4.6719770061       -0.0852414342
  N         0.4575278874       -2.0429386599        0.8179835146
  B         1.7922355567       -2.5797873204        0.4170838685
  N         2.3110108745        0.7785855825        0.6088361738
  B         3.2477425049       -0.2605113132        0.2849097791
  N         0.3489400373        2.6218431860        0.3397909806
  B         2.1650749089        1.8364033572       -0.3563950978
  N        -0.8013209433        4.8030217934        0.0112034682
  B         0.4481604135        4.0813608701        0.1046245785
  N         4.2423014769       -3.9314450696       -0.0378734244
  B         5.4956308989       -4.6683445109       -0.0253819325
  N         3.0142000288       -1.7300896360        0.3151332197
  B         4.2649152347       -2.4827307765        0.0493058830
  N         4.4286439643        0.4436113550       -0.0747643868
  B         5.6220758194       -0.3250562104       -0.1063704071
  N         3.2411170593        2.7197853058       -0.2448828783
  B         4.4257356128        1.9281951685       -0.0980446064
  N         1.7369944457        4.7578961775       -0.0470323556
  B         3.0644296845        4.1105347035       -0.1068792488
  N         6.7641558698       -3.9691691066       -0.0188490554
  B         8.0185488761       -4.7028557334       -0.0590674402
  N         5.5323144748       -1.7765959136       -0.0605905616
  B         6.7776230389       -2.5203348946       -0.0726768507
  N        -5.7565332159        0.4163190378       -0.1680236917
  B        -4.5420703271       -0.3393017701       -0.2047098293
  N        -6.9668970327        2.6455614042       -0.0122631673
  B        -5.7629173790        1.8755557427       -0.1094746772
  N        -8.2936458312        4.8332349115       -0.0410987409
  B        -7.0366490117        4.0963941364       -0.0459818103
  N        -3.3205305000       -3.9594340723       -0.0831096513
  B        -2.0512197470       -4.6627004090       -0.0980391089
  N        -4.5642279082       -1.7889026698       -0.1119668484
  B        -3.3176656833       -2.5115604794       -0.0219698213
  N        -3.2956865332        0.4034352473       -0.2125562441
  B        -2.1645895482       -0.2979553537        0.3322836227
  N        -4.5409143724        2.6172187975       -0.1684267390
  B        -3.3287775804        1.8685318260       -0.1764281449
  N        -5.7907755295        4.8207288586       -0.0886733729
  B        -4.5486614174        4.0751308217       -0.1368802024
  N        -0.7927824368       -3.9361661758       -0.1065447791
  B         0.4740050850       -4.6621291712       -0.0673236468
  N        -2.0575948101       -1.7608822132        0.2353771464
  B        -0.8300711364       -2.5511683276        0.2503508872
  H         0.7518198152       -1.9962491843       -1.9617319640
  H        -1.0033634818        0.3117168874        2.0353764879
  H         1.1116651232       -0.9544170609        0.5602275154
  O         0.3598223071        0.1803347793       -0.5622024124
  H         0.2345505132       -1.4670216720        1.6317333893
  H         0.4979802936        2.1967360623       -0.5967022176
  O         0.9773191660        0.1316347140        0.3130255864
  H         1.7070540981        1.5758114645       -1.4385860247
  H         0.4758608490       -1.3217270728       -2.0489979813
  H         0.2607069100        0.4456947734        1.1530307358
      59
 i =      57, E =     -354.9907920571
  N        -1.2086234554        0.6019338442        1.0931974186
  N        -2.0955735444        2.6192454979       -0.0782237181
  B        -0.9868399382        1.9643933723        0.5012288418
  N        -3.2968758074        4.8059393246       -0.1635155633
  B        -2.0555038927        4.0795682986       -0.1056812864
  N         1.7490262907       -3.9448960453        0.0078298391
  B         3.0006948772       -4.6718428901       -0.0846613628
  N         0.4617448958       -2.0390619929        0.8186968973
  B         1.7969588404       -2.5807800573        0.4173052318
  N         2.3098192717        0.7769591775        0.6015694929
  B         3.2465337072       -0.2607924613        0.2825076722
  N         0.3502615224        2.6242512008        0.3392434558
  B         2.1645806817        1.8365226814       -0.3582338017
  N        -0.7999818770        4.8040146433        0.0110431304
  B         0.4497267031        4.0827562315        0.1042786784
  N         4.2443630919       -3.9316401624       -0.0366208795
  B         5.4974774135       -4.6678839527       -0.0251719611
  N         3.0164248647       -1.7314761752        0.3142749840
  B         4.2672863906       -2.4828654300        0.0495989535
  N         4.4288231496        0.4431963664       -0.0764619656
  B         5.6222076786       -0.3244424420       -0.1075905698
  N         3.2409469376        2.7199109976       -0.2452554952
  B         4.4253968688        1.9277309812       -0.0993246561
  N         1.7384594834        4.7591323218       -0.0468007059
  B         3.0652792565        4.1105704594       -0.1077109037
  N         6.7657852945       -3.9685237142       -0.0190957379
  B         8.0199872094       -4.7020253703       -0.0589189589
  N         5.5341823355       -1.7762188312       -0.0612384020
  B         6.7790846393       -2.5198158237       -0.0732118300
  N        -5.7558107667        0.4169990631       -0.1688098286
  B        -4.5411925941       -0.3385017040       -0.2036717764
  N        -6.9668142515        2.6458375445       -0.0143780046
  B        -5.7627026811        1.8763041813       -0.1116008719
  N        -8.2927292755        4.8339216874       -0.0432028487
  B        -7.0360617308        4.0966931694       -0.0476725163
  N        -3.3191502292       -3.9584174163       -0.0823177471
  B        -2.0499667783       -4.6618054977       -0.0963192670
  N        -4.5627242946       -1.7881245666       -0.1118859101
  B        -3.3164201008       -2.5107516762       -0.0210416230
  N        -3.2936388864        0.4042717436       -0.2077318638
  B        -2.1607530350       -0.2973228472        0.3327186349
  N        -4.5401690339        2.6180576376       -0.1698305080
  B        -3.3277662658        1.8697005437       -0.1746999485
  N        -5.7899201207        4.8214234729       -0.0890412096
  B        -4.5478038204        4.0759457569       -0.1383028003
  N        -0.7912747764       -3.9347383659       -0.1002863230
  B         0.4753009437       -4.6616264762       -0.0647364905
  N        -2.0558983879       -1.7596389609        0.2364256405
  B        -0.8278049258       -2.5485462303        0.2519209973
  H         0.7490516127       -1.9947663389       -1.9640183077
  H        -1.0248195945        0.3237462107        2.0479019922
  H         1.0964519343       -0.9600023745        0.5649174289
  O         0.3593474454        0.1809648687       -0.5556697784
  H         0.2413451179       -1.4824591121        1.6474330400
  H         0.4970746569        2.1992311399       -0.5974745699
  O         0.9751547625        0.1320430928        0.3070074274
  H         1.7049388010        1.5791810137       -1.4411755463
  H         0.4764543136       -1.3187141735       -2.0509895797
  H         0.2412151897        0.4436308044        1.1488656581
      59
 i =      58, E =     -354.9886012822
  N        -1.2054650025        0.6012685911        1.0936522435
  N        -2.0952564306        2.6193773870       -0.0775591352
  B        -0.9860281491        1.9647989131        0.5008915144
  N        -3.2965363777        4.8059714660       -0.1636282658
  B        -2.0551302563        4.0797405212       -0.1056052812
  N         1.7494742984       -3.9450193601        0.0082380756
  B         3.0011860617       -4.6718517650       -0.0845191627
  N         0.4625979877       -2.0384878256        0.8190215139
  B         1.7979565169       -2.5809781173        0.4173446179
  N         2.3095670245        0.7766475044        0.5995949037
  B         3.2463108084       -0.2607834943        0.2819701663
  N         0.3505549264        2.6248079494        0.3391667645
  B         2.1646130039        1.8366330079       -0.3588304482
  N        -0.7996687861        4.8042455281        0.0109676654
  B         0.4500585751        4.0830677738        0.1041775318
  N         4.2448313735       -3.9316339553       -0.0363052062
  B         5.4979046503       -4.6677397631       -0.0251256138
  N         3.0168873467       -1.7317186530        0.3140096219
  B         4.2677547490       -2.4828315573        0.0496169649
  N         4.4289610943        0.4431194922       -0.0768618430
  B         5.6222991000       -0.3243128700       -0.1078970197
  N         3.2409871882        2.7200230238       -0.2454677916
  B         4.4253372880        1.9276219200       -0.0996748232
  N         1.7387933985        4.7593901323       -0.0467902587
  B         3.0654997572        4.1106361389       -0.1079626909
  N         6.7662016477       -3.9683505141       -0.0191540894
  B         8.0203593572       -4.7018465682       -0.0588845606
  N         5.5345868650       -1.7761276610       -0.0614019685
  B         6.7794238223       -2.5196541659       -0.0733068771
  N        -5.7555723426        0.4171368194       -0.1689897458
  B        -4.5408982076       -0.3382768205       -0.2033803033
  N        -6.9667915038        2.6458899065       -0.0149092954
  B        -5.7626345605        1.8764582801       -0.1120487331
  N        -8.2925013112        4.8340923709       -0.0437441711
  B        -7.0359371248        4.0967494420       -0.0480762897
  N        -3.3187808596       -3.9581728883       -0.0821224221
  B        -2.0496319536       -4.6616045664       -0.0958626397
  N        -4.5623337791       -1.7878969801       -0.1118369710
  B        -3.3160894331       -2.5105392530       -0.0208654236
  N        -3.2931102164        0.4044663621       -0.2061892537
  B        -2.1597499321       -0.2972745142        0.3327423830
  N        -4.5399571714        2.6182099511       -0.1700961362
  B        -3.3274754510        1.8699357957       -0.1742540258
  N        -5.7897415450        4.8215800066       -0.0891025493
  B        -4.5475904957        4.0761329876       -0.1385724777
  N        -0.7909398026       -3.9344360447       -0.0988022472
  B         0.4755899186       -4.6615016577       -0.0640546764
  N        -2.0554223297       -1.7593389150        0.2365558836
  B        -0.8272785223       -2.5480110669        0.2523863183
  H         0.7483207725       -1.9942842058       -1.9645864262
  H        -1.0308283009        0.3271402989        2.0509183540
  H         1.0931627965       -0.9610416010        0.5659360334
  O         0.3592242439        0.1811283701       -0.5539748769
  H         0.2431758432       -1.4864597872        1.6511370621
  H         0.4970870502        2.1998906853       -0.5976530883
  O         0.9745932196        0.1321490535        0.3054460034
  H         1.7043734780        1.5800808211       -1.4417835037
  H         0.4765280430       -1.3178757827       -2.0513882293
  H         0.2354299896        0.4430228088        1.1487724809
      59
 i =      59, E =     -354.9849356951
  N        -1.2000230056        0.6001185124        1.0941381578
  N        -2.0947482833        2.6196242226       -0.0765154868
  B        -0.9846908986        1.9655164833        0.5004396297
  N        -3.2960053651        4.8060596593       -0.1638239716
  B        -2.0545316433        4.0801076557       -0.1055040028
  N         1.7502233235       -3.9452232561        0.0088982908
  B         3.0019994031       -4.6718486268       -0.0842836848
  N         0.4641207126       -2.0373597670        0.8194907940
  B         1.7996760700       -2.5813338080        0.4174173428
  N         2.3090911477        0.7760834589        0.5964656756
  B         3.2458901942       -0.2607993408        0.2810172008
  N         0.3510738984        2.6257621088        0.3389951820
  B         2.1645871623        1.8367695290       -0.3597453483
  N        -0.7991443498        4.8046394871        0.0108631180
  B         0.4506438930        4.0835975604        0.1040261246
  N         4.2456264447       -3.9316588117       -0.0357893765
  B         5.4986229701       -4.6675143198       -0.0250491054
  N         3.0177021142       -1.7321860543        0.3136145126
  B         4.2685900338       -2.4828125458        0.0496801986
  N         4.4291643882        0.4429835599       -0.0775074703
  B         5.6224482235       -0.3240834379       -0.1084002163
  N         3.2410221291        2.7201731761       -0.2457643538
  B         4.4252453958        1.9274466504       -0.1002402257
  N         1.7393641197        4.7598487612       -0.0467553966
  B         3.0658652942        4.1107255840       -0.1083666585
  N         6.7668791417       -3.9680662350       -0.0192501125
  B         8.0209672543       -4.7015311954       -0.0588319737
  N         5.5352959546       -1.7759709054       -0.0616714419
  B         6.7799990799       -2.5193996797       -0.0734873788
  N        -5.7551801741        0.4173835319       -0.1693178467
  B        -4.5404617068       -0.3379347205       -0.2028788415
  N        -6.9667281104        2.6459900506       -0.0157804095
  B        -5.7625096428        1.8767294560       -0.1128280041
  N        -8.2921192175        4.8343836470       -0.0446241039
  B        -7.0357104609        4.0968591360       -0.0487548014
  N        -3.3181858442       -3.9577529016       -0.0817977602
  B        -2.0490975567       -4.6612568403       -0.0951329627
  N        -4.5616876719       -1.7875358900       -0.1117788262
  B        -3.3155476589       -2.5101907476       -0.0205479319
  N        -3.2922571624        0.4048072103       -0.2037998823
  B        -2.1581283738       -0.2971504172        0.3328357281
  N        -4.5396041549        2.6184874767       -0.1705971670
  B        -3.3270249659        1.8703596415       -0.1734641761
  N        -5.7894108899        4.8218435261       -0.0892153028
  B        -4.5472308302        4.0764413860       -0.1390629279
  N        -0.7903620647       -3.9339277011       -0.0963711450
  B         0.4761003506       -4.6613000355       -0.0629472662
  N        -2.0546728090       -1.7588472323        0.2368459767
  B        -0.8263803189       -2.5471079505        0.2531395738
  H         0.7471424089       -1.9935591366       -1.9655483336
  H        -1.0404736794        0.3325506236        2.0561843105
  H         1.0875347955       -0.9628545087        0.5676720415
  O         0.3590242202        0.1813938168       -0.5512231266
  H         0.2461294091       -1.4929680863        1.6573937642
  H         0.4970133268        2.2009745249       -0.5979813046
  O         0.9736815256        0.1323210842        0.3029109608
  H         1.7034258890        1.5815579675       -1.4428435419
  H         0.4766815761       -1.3165497981       -2.0520898943
  H         0.2262268826        0.4420266011        1.1481450392
      59
 i =      60, E =     -354.8429568164
  N        -1.0749380940        0.5728598652        1.1094684830
  N        -2.0837217840        2.6250026663       -0.0534414365
  B        -0.9550604624        1.9817709805        0.4889067211
  N        -3.2842963164        4.8077111851       -0.1679741746
  B        -2.0414189564        4.0881228958       -0.1029875676
  N         1.7666817948       -3.9498901692        0.0233424660
  B         3.0197155252       -4.6719714004       -0.0791420451
  N         0.4956446350       -2.0148239466        0.8319722104
  B         1.8359998106       -2.5888527337        0.4187901823
  N         2.2991807847        0.7645949313        0.5286146127
  B         3.2369525751       -0.2603929708        0.2601034728
  N         0.3624240540        2.6466175016        0.3352410573
  B         2.1649574722        1.8399109920       -0.3805123470
  N        -0.7877255671        4.8133340626        0.0084417602
  B         0.4633020074        4.0950819354        0.1007241384
  N         4.2627678620       -3.9320266155       -0.0245722656
  B         5.5141831958       -4.6623476041       -0.0234577246
  N         3.0349138582       -1.7417917551        0.3049007819
  B         4.2862686853       -2.4820906394        0.0508508137
  N         4.4344522421        0.4402481665       -0.0910509602
  B         5.6263111154       -0.3190716031       -0.1193805890
  N         3.2424029950        2.7238792280       -0.2530619067
  B         4.4237066075        1.9237786655       -0.1127861791
  N         1.7517949825        4.7698136896       -0.0464142437
  B         3.0739800653        4.1130530864       -0.1176312322
  N         6.7817196306       -3.9616984696       -0.0213167972
  B         8.0342982880       -4.6946243093       -0.0577806920
  N         5.5506488596       -1.7724789007       -0.0675823653
  B         6.7925494659       -2.5136718474       -0.0773030973
  N        -5.7459859050        0.4226809798       -0.1766916313
  B        -4.5305589243       -0.3305301560       -0.1911593350
  N        -6.9648898989        2.6481856828       -0.0348624241
  B        -5.7594027505        1.8825122907       -0.1294531373
  N        -8.2836649573        4.8408550301       -0.0638664134
  B        -7.0306243770        4.0992615609       -0.0635329636
  N        -3.3051119005       -3.9485130636       -0.0746911732
  B        -2.0373648426       -4.6537199263       -0.0792809272
  N        -4.5473800014       -1.7795126035       -0.1104377466
  B        -3.3035605243       -2.5025002012       -0.0139587355
  N        -3.2733213494        0.4123114307       -0.1488896996
  B        -2.1220586771       -0.2952103729        0.3345573375
  N        -4.5315899540        2.6242994872       -0.1812641251
  B        -3.3171143650        1.8795304962       -0.1552197912
  N        -5.7820259560        4.8274052530       -0.0914145142
  B        -4.5392470698        4.0829563403       -0.1493778798
  N        -0.7778129260       -3.9233752878       -0.0451777086
  B         0.4873536634       -4.6570486207       -0.0386384778
  N        -2.0380016054       -1.7482966599        0.2426272426
  B        -0.8067120545       -2.5286420790        0.2704836817
  H         0.7212348963       -1.9772987209       -1.9870041549
  H        -1.2573274686        0.4548929954        2.1700007949
  H         0.9688610253       -0.9985432771        0.6045305046
  O         0.3546382341        0.1872146695       -0.4908842349
  H         0.3118886967       -1.6365258137        1.7923408725
  H         0.4972856498        2.2251699577       -0.6054611099
  O         0.9536905691        0.1360933538        0.2473238745
  H         1.6819627397        1.6146483108       -1.4662807466
  H         0.4795211024       -1.2873223516       -2.0667101377
  H         0.0158678199        0.4187581793        1.1402638174
      59
 i =      61, E =     -354.8376353163
  N        -1.0977854440        0.5758076270        1.1348206401
  N        -2.0845040637        2.6254975771       -0.0513700393
  B        -0.9525262022        1.9799166649        0.4836039098
  N        -3.2839908650        4.8078820689       -0.1679877014
  B        -2.0410958526        4.0877163198       -0.1023293248
  N         1.7674589232       -3.9499076122        0.0247322857
  B         3.0203910125       -4.6724853286       -0.0787853508
  N         0.4924178459       -2.0152444064        0.8412933454
  B         1.8361235938       -2.5885219218        0.4174346217
  N         2.3037744027        0.7663086426        0.5245172382
  B         3.2373873036       -0.2592653856        0.2591149635
  N         0.3641535402        2.6471175503        0.3350116130
  B         2.1662960259        1.8400756562       -0.3819419698
  N        -0.7872993441        4.8139564161        0.0081476473
  B         0.4637228854        4.0954063078        0.1008280783
  N         4.2627470747       -3.9316832811       -0.0242990197
  B         5.5147715143       -4.6622018360       -0.0234905392
  N         3.0346807276       -1.7409823874        0.3042921950
  B         4.2868525480       -2.4821544373        0.0505646765
  N         4.4351750246        0.4402815138       -0.0909225340
  B         5.6273322851       -0.3189177698       -0.1197496604
  N         3.2426921376        2.7241956584       -0.2540280587
  B         4.4242367916        1.9239212312       -0.1134551271
  N         1.7525686274        4.7700963372       -0.0468919691
  B         3.0742903948        4.1137321323       -0.1183815070
  N         6.7823865732       -3.9611851918       -0.0213582814
  B         8.0348175821       -4.6943666262       -0.0578161015
  N         5.5506247274       -1.7723641965       -0.0677210203
  B         6.7931869940       -2.5134089420       -0.0773023554
  N        -5.7452894030        0.4226793061       -0.1771057632
  B        -4.5295203439       -0.3300291655       -0.1897064063
  N        -6.9646512575        2.6482398378       -0.0362289056
  B        -5.7586532076        1.8827177743       -0.1296559261
  N        -8.2831847212        4.8411569037       -0.0642112528
  B        -7.0302727906        4.0993845526       -0.0640143833
  N        -3.3043476666       -3.9481818736       -0.0743269129
  B        -2.0368565356       -4.6535868242       -0.0787725918
  N        -4.5467044502       -1.7791027315       -0.1102710004
  B        -3.3029879189       -2.5021040321       -0.0140278229
  N        -3.2721800928        0.4135536198       -0.1469870078
  B        -2.1196371810       -0.2954337240        0.3336171543
  N        -4.5314787690        2.6245080096       -0.1814041456
  B        -3.3163316667        1.8797956873       -0.1540824070
  N        -5.7817932774        4.8275497721       -0.0911446323
  B        -4.5387839262        4.0826550647       -0.1493122820
  N        -0.7768882461       -3.9233380602       -0.0446452908
  B         0.4875246132       -4.6573868031       -0.0377304241
  N        -2.0362356298       -1.7485210295        0.2418420720
  B        -0.8070028752       -2.5297624666        0.2716721328
  H         0.7199222341       -1.9759348923       -1.9878141970
  H        -1.2597053357        0.4623687902        2.1502365582
  H         0.9705772948       -0.9949036008        0.6063829202
  O         0.3544390332        0.1874794588       -0.4881433255
  H         0.3164714716       -1.6451443496        1.7875665252
  H         0.4989243552        2.2267908451       -0.6051598311
  O         0.9527827089        0.1362648090        0.2447987583
  H         1.6805630697        1.6161596457       -1.4669869568
  H         0.4789599493       -1.2855575642       -2.0661857391
  H         0.0090763030        0.4126816226        1.1492492415
      59
 i =      62, E =     -354.8227774052
  N        -1.1168095717        0.5819469293        1.1489634362
  N        -2.0844260783        2.6264107852       -0.0483652159
  B        -0.9503425527        1.9756737657        0.4779126820
  N        -3.2832890312        4.8078165975       -0.1680190895
  B        -2.0405877445        4.0873786372       -0.1012617057
  N         1.7683942208       -3.9500969794        0.0267369011
  B         3.0213447429       -4.6728821310       -0.0781867616
  N         0.4916589668       -2.0189236375        0.8451938298
  B         1.8350849395       -2.5871069675        0.4166919898
  N         2.3090565452        0.7687767604        0.5181733508
  B         3.2390346668       -0.2586619721        0.2572080808
  N         0.3666871708        2.6469292736        0.3350445855
  B         2.1683303758        1.8411254959       -0.3850705785
  N        -0.7863649264        4.8145169763        0.0077823189
  B         0.4645490858        4.0965344003        0.1009611129
  N         4.2632977098       -3.9313916651       -0.0238794107
  B         5.5156364058       -4.6614981043       -0.0235702951
  N         3.0344091365       -1.7396937623        0.3031209118
  B         4.2873877311       -2.4818841247        0.0501893441
  N         4.4372040254        0.4406205690       -0.0907478217
  B         5.6288728248       -0.3186503001       -0.1202516246
  N         3.2436309322        2.7253784965       -0.2557820665
  B         4.4252249077        1.9241816991       -0.1145478022
  N         1.7536054290        4.7706253125       -0.0477197701
  B         3.0751477413        4.1146761628       -0.1196923278
  N         6.7835398449       -3.9605265211       -0.0214590713
  B         8.0358899030       -4.6936924124       -0.0578922338
  N         5.5511875484       -1.7721556504       -0.0679882777
  B         6.7942112666       -2.5126809508       -0.0773210047
  N        -5.7438604095        0.4228720558       -0.1777958935
  B        -4.5272138956       -0.3288303560       -0.1875942526
  N        -6.9640010808        2.6484611438       -0.0385722774
  B        -5.7575698658        1.8829831151       -0.1301590830
  N        -8.2824101468        4.8416061381       -0.0647699067
  B        -7.0295816653        4.0995722908       -0.0648598895
  N        -3.3031468639       -3.9476063779       -0.0737353384
  B        -2.0357145170       -4.6531611017       -0.0780642888
  N        -4.5454365274       -1.7784207359       -0.1099017509
  B        -3.3017486001       -2.5013015674       -0.0142528801
  N        -3.2706586803        0.4148254362       -0.1444932635
  B        -2.1173607882       -0.2949189006        0.3345326115
  N        -4.5308656231        2.6248262605       -0.1816370492
  B        -3.3154669439        1.8802931686       -0.1519875685
  N        -5.7811838961        4.8275672550       -0.0907606246
  B        -4.5380878169        4.0824495131       -0.1492646164
  N        -0.7755981989       -3.9237818603       -0.0439470900
  B         0.4883129456       -4.6576593012       -0.0361477576
  N        -2.0336445103       -1.7487773074        0.2403391449
  B        -0.8068326287       -2.5309089198        0.2748799612
  H         0.7178163831       -1.9738622961       -1.9893797907
  H        -1.2690184894        0.4729315437        2.1417111304
  H         0.9729680904       -0.9911009657        0.6098736959
  O         0.3541206970        0.1879026751       -0.4837631007
  H         0.3222541450       -1.6563466712        1.7894600993
  H         0.5020025133        2.2297108208       -0.6060835216
  O         0.9513319016        0.1365388255        0.2407633814
  H         1.6780505052        1.6188464610       -1.4681410807
  H         0.4781129096       -1.2830210322       -2.0653643182
  H        -0.0066913018        0.4039019544        1.1652846368
      59
 i =      63, E =     -354.7916644344
  N        -1.1299838157        0.5931661735        1.1422386611
  N        -2.0833407326        2.6275715799       -0.0434747829
  B        -0.9475632868        1.9703149631        0.4693529430
  N        -3.2819086327        4.8075819567       -0.1679948998
  B        -2.0390239443        4.0873491064       -0.0992349581
  N         1.7702730716       -3.9500110029        0.0303235205
  B         3.0228176983       -4.6730701342       -0.0769765645
  N         0.4937608010       -2.0232904344        0.8459754419
  B         1.8342299662       -2.5859148067        0.4154723655
  N         2.3154174811        0.7712699900        0.5069181073
  B         3.2424078840       -0.2579708539        0.2532762048
  N         0.3703263536        2.6456052941        0.3349998819
  B         2.1714360910        1.8440769479       -0.3917485913
  N        -0.7847640392        4.8156144726        0.0072891286
  B         0.4662186054        4.0977653288        0.1014092188
  N         4.2647146918       -3.9307321816       -0.0231294446
  B         5.5174651172       -4.6602866241       -0.0237735706
  N         3.0341392905       -1.7381162830        0.3007249366
  B         4.2878832261       -2.4810563288        0.0496646924
  N         4.4420896355        0.4416147731       -0.0906195445
  B         5.6321400590       -0.3181302751       -0.1210561687
  N         3.2463339138        2.7278173819       -0.2595928219
  B         4.4271541495        1.9250009466       -0.1167249965
  N         1.7555612236        4.7721080469       -0.0494079657
  B         3.0769755699        4.1165410521       -0.1222148233
  N         6.7857540180       -3.9591162033       -0.0217074374
  B         8.0381038234       -4.6923944798       -0.0580767197
  N         5.5527212102       -1.7715981427       -0.0685182543
  B         6.7962724855       -2.5113152492       -0.0773596565
  N        -5.7404916883        0.4233849434       -0.1789273012
  B        -4.5233345968       -0.3267662788       -0.1843660076
  N        -6.9622463889        2.6490086169       -0.0431800959
  B        -5.7557773307        1.8834670654       -0.1314853186
  N        -8.2806804722        4.8426103955       -0.0657496972
  B        -7.0281958364        4.0999949030       -0.0665668440
  N        -3.3006999033       -3.9461725712       -0.0726858518
  B        -2.0334637868       -4.6525614072       -0.0770028557
  N        -4.5425112888       -1.7766488836       -0.1089896971
  B        -3.2992817421       -2.5000949003       -0.0148315571
  N        -3.2679639838        0.4162231106       -0.1403574423
  B        -2.1167859661       -0.2938753685        0.3374534579
  N        -4.5292997685        2.6253072186       -0.1819215887
  B        -3.3137961042        1.8820379647       -0.1479927365
  N        -5.7796725711        4.8274365553       -0.0900882111
  B        -4.5367256331        4.0825548814       -0.1492489566
  N        -0.7737664853       -3.9244631555       -0.0423388365
  B         0.4904963998       -4.6581421283       -0.0332063373
  N        -2.0291936766       -1.7474601558        0.2384190996
  B        -0.8058190653       -2.5339083053        0.2806861181
  H         0.7139366076       -1.9702753650       -1.9925533779
  H        -1.2937327763        0.4909929552        2.1565015866
  H         0.9769669314       -0.9865513204        0.6169361096
  O         0.3535270105        0.1886921694       -0.4755938964
  H         0.3321524812       -1.6756272091        1.7997908469
  H         0.5082729833        2.2360774440       -0.6090829531
  O         0.9486262344        0.1370499208        0.2332372955
  H         1.6730966297        1.6241220173       -1.4708363736
  H         0.4764412247       -1.2783656952       -2.0638991261
  H        -0.0401008487        0.3888076370        1.1943167620
      59
 i =      64, E =     -354.7625778951
  N        -1.1418301510        0.5982130506        1.1545020408
  N        -2.0828673098        2.6291256653       -0.0398032613
  B        -0.9444044807        1.9682306605        0.4608311527
  N        -3.2807013836        4.8076350797       -0.1678714471
  B        -2.0376932638        4.0874276885       -0.0975733394
  N         1.7718655160       -3.9504129256        0.0331999559
  B         3.0242437236       -4.6731877459       -0.0759251135
  N         0.4951315754       -2.0243369223        0.8490432819
  B         1.8346702486       -2.5852180703        0.4140928889
  N         2.3201264875        0.7729865454        0.4974608139
  B         3.2448150339       -0.2569838929        0.2499065375
  N         0.3730840569        2.6453138645        0.3346439676
  B         2.1739250140        1.8459839010       -0.3968646835
  N        -0.7832797275        4.8165130401        0.0070082938
  B         0.4676178304        4.0981247865        0.1019080942
  N         4.2658208537       -3.9302065604       -0.0225279512
  B         5.5190522309       -4.6592781200       -0.0239633994
  N         3.0342461235       -1.7373092490        0.2985579236
  B         4.2884290876       -2.4802898734        0.0492477278
  N         4.4460979674        0.4425215397       -0.0906131296
  B         5.6351507743       -0.3176525357       -0.1217074661
  N         3.2484454946        2.7297798097       -0.2630882821
  B         4.4289471662        1.9256312986       -0.1186718049
  N         1.7572042656        4.7732736871       -0.0508587950
  B         3.0785501526        4.1181132597       -0.1243676533
  N         6.7876903279       -3.9579642346       -0.0219344509
  B         8.0399291083       -4.6911935055       -0.0582599136
  N         5.5540246223       -1.7711477264       -0.0689407198
  B         6.7981034982       -2.5100804550       -0.0773819476
  N        -5.7376646381        0.4238788019       -0.1797582585
  B        -4.5204714427       -0.3252525277       -0.1820260476
  N        -6.9607123544        2.6496357946       -0.0471614270
  B        -5.7541319381        1.8838353600       -0.1327658742
  N        -8.2790892771        4.8434742262       -0.0665245143
  B        -7.0269411332        4.1003255178       -0.0680475273
  N        -3.2985398686       -3.9450935149       -0.0719000673
  B        -2.0317988349       -4.6521144509       -0.0761968628
  N        -4.5400694561       -1.7752506300       -0.1081608366
  B        -3.2970430603       -2.4988450483       -0.0151959093
  N        -3.2663885089        0.4176868206       -0.1368817472
  B        -2.1171598667       -0.2936101754        0.3381882088
  N        -4.5280348082        2.6258911219       -0.1820406425
  B        -3.3122199991        1.8834493577       -0.1448240284
  N        -5.7783716202        4.8275342533       -0.0895201171
  B        -4.5354296827        4.0825794901       -0.1492376686
  N        -0.7720695744       -3.9252740902       -0.0407102675
  B         0.4923189111       -4.6585351879       -0.0308102064
  N        -2.0257193964       -1.7464102664        0.2375180440
  B        -0.8048655846       -2.5357715211        0.2849618251
  H         0.7106504527       -1.9671834813       -1.9952558304
  H        -1.3134389357        0.5079746978        2.1561122458
  H         0.9801415674       -0.9830133590        0.6229698345
  O         0.3530236253        0.1893617371       -0.4686670767
  H         0.3408888129       -1.6924966846        1.8069323209
  H         0.5136562499        2.2418110919       -0.6115407999
  O         0.9463321367        0.1374833250        0.2268557655
  H         1.6689073013        1.6286475099       -1.4736456632
  H         0.4749420271       -1.2743644727       -2.0627062027
  H        -0.0665441771        0.3760229674        1.2158482455
      59
 i =      65, E =     -354.7445039814
  N        -1.1430642901        0.5985288318        1.1595825789
  N        -2.0827611710        2.6303043445       -0.0382851406
  B        -0.9421012425        1.9677567720        0.4564931717
  N        -3.2798717127        4.8078734224       -0.1676869018
  B        -2.0368366687        4.0879742160       -0.0966540720
  N         1.7728675021       -3.9507744251        0.0347592274
  B         3.0252378987       -4.6731861467       -0.0752851487
  N         0.4969452361       -2.0227130898        0.8503457799
  B         1.8359387069       -2.5853067674        0.4132532667
  N         2.3216885225        0.7733294242        0.4924347426
  B         3.2460440752       -0.2562632702        0.2477785374
  N         0.3743428476        2.6456867981        0.3340216708
  B         2.1752344442        1.8468778032       -0.3997421085
  N        -0.7822386875        4.8169651948        0.0070664115
  B         0.4685772390        4.0980666959        0.1023152407
  N         4.2665857476       -3.9298226110       -0.0222236810
  B         5.5201104398       -4.6587345009       -0.0240923511
  N         3.0347759819       -1.7372242653        0.2970412133
  B         4.2889830599       -2.4798354672        0.0490205102
  N         4.4484222103        0.4431110534       -0.0906844835
  B         5.6371374848       -0.3173178442       -0.1220089795
  N         3.2496436127        2.7307078845       -0.2655979744
  B         4.4301653806        1.9261092324       -0.1199834733
  N         1.7581555861        4.7739137096       -0.0517642535
  B         3.0795763649        4.1190893199       -0.1256975027
  N         6.7888935614       -3.9572008185       -0.0221121913
  B         8.0410473267       -4.6904472130       -0.0584206092
  N         5.5549758505       -1.7707939648       -0.0691656368
  B         6.7993173646       -2.5093447146       -0.0773816348
  N        -5.7359179390        0.4242789046       -0.1801460888
  B        -4.5192524566       -0.3246047143       -0.1812273956
  N        -6.9596119269        2.6500882379       -0.0496898346
  B        -5.7530524629        1.8841502597       -0.1337799545
  N        -8.2779885003        4.8439532360       -0.0669204096
  B        -7.0260224173        4.1006274916       -0.0689971065
  N        -3.2971746129       -3.9443658223       -0.0715821613
  B        -2.0308988702       -4.6519276221       -0.0758600391
  N        -4.5385425441       -1.7744126332       -0.1075960263
  B        -3.2955020592       -2.4980923141       -0.0153057194
  N        -3.2660890893        0.4188562455       -0.1350024615
  B        -2.1177953830       -0.2934464963        0.3387723965
  N        -4.5271535906        2.6263310433       -0.1819698938
  B        -3.3112924566        1.8844604147       -0.1431720973
  N        -5.7774451397        4.8276788099       -0.0892321896
  B        -4.5345237617        4.0827656959       -0.1492495792
  N        -0.7709529104       -3.9255729360       -0.0392909435
  B         0.4934679422       -4.6587979827       -0.0295008395
  N        -2.0240696229       -1.7458064101        0.2376494581
  B        -0.8039417923       -2.5361206092        0.2870171761
  H         0.7087548270       -1.9653815330       -1.9970088477
  H        -1.3270069918        0.5184988883        2.1594854848
  H         0.9813535479       -0.9822878068        0.6267862747
  O         0.3527304088        0.1897520068       -0.4646320003
  H         0.3459985940       -1.7023685389        1.8124860059
  H         0.5171234951        2.2458622891       -0.6134599337
  O         0.9449958984        0.1377358551        0.2231383006
  H         1.6663739414        1.6315298176       -1.4759060400
  H         0.4739871248       -1.2720977270       -2.0621032505
  H        -0.0809201438        0.3687199612        1.2261833840
      59
 i =      66, E =     -354.7200586362
  N        -1.1439133041        0.5978698858        1.1656004066
  N        -2.0822125636        2.6317065534       -0.0365503804
  B        -0.9389446872        1.9668031439        0.4513644686
  N        -3.2787233278        4.8084781170       -0.1673594611
  B        -2.0356425034        4.0890040004       -0.0954892655
  N         1.7742868726       -3.9512797338        0.0367512651
  B         3.0267502608       -4.6731306283       -0.0744459139
  N         0.5000876824       -2.0193034423        0.8520713083
  B         1.8383973644       -2.5856112363        0.4122097235
  N         2.3232231930        0.7737100867        0.4861803710
  B         3.2474742121       -0.2552733866        0.2449157370
  N         0.3760016605        2.6466277309        0.3327818134
  B         2.1768023051        1.8476058480       -0.4034326573
  N        -0.7806985252        4.8176721776        0.0073822282
  B         0.4699695011        4.0982372657        0.1029028176
  N         4.2678002848       -3.9293241917       -0.0218911430
  B         5.5216407839       -4.6580967728       -0.0242457784
  N         3.0359636129       -1.7371899338        0.2947541515
  B         4.2901947328       -2.4792953867        0.0486574943
  N         4.4512688531        0.4438628046       -0.0908092922
  B         5.6396534939       -0.3167555971       -0.1223113288
  N         3.2511590015        2.7318064835       -0.2693006100
  B         4.4317962127        1.9267831234       -0.1219162625
  N         1.7595248482        4.7747520287       -0.0529968421
  B         3.0809541580        4.1201622689       -0.1275586902
  N         6.7905455890       -3.9561655815       -0.0223929641
  B         8.0425476509       -4.6895010429       -0.0587112734
  N         5.5564838390       -1.7702466089       -0.0694194479
  B         6.8010281006       -2.5083772329       -0.0773679784
  N        -5.7337858462        0.4249260652       -0.1806535303
  B        -4.5179245545       -0.3238501089       -0.1806652241
  N        -6.9580460080        2.6507856560       -0.0532207636
  B        -5.7514428043        1.8847472080       -0.1353329195
  N        -8.2764157257        4.8445331634       -0.0673970434
  B        -7.0245963088        4.1010909026       -0.0703202868
  N        -3.2953404340       -3.9434012238       -0.0713589399
  B        -2.0296091862       -4.6515870148       -0.0754588773
  N        -4.5364819997       -1.7734221908       -0.1068572765
  B        -3.2934168722       -2.4971596141       -0.0152902708
  N        -3.2656911978        0.4205122882       -0.1323822179
  B        -2.1182908912       -0.2929871728        0.3399253681
  N        -4.5260078314        2.6271855634       -0.1817798853
  B        -3.3101222336        1.8860174620       -0.1413228077
  N        -5.7760958618        4.8279489155       -0.0889359640
  B        -4.5331568662        4.0831332572       -0.1492655859
  N        -0.7692644869       -3.9254125687       -0.0367861271
  B         0.4949517789       -4.6590845483       -0.0278650275
  N        -2.0221794234       -1.7450874740        0.2383411179
  B        -0.8023018613       -2.5356511317        0.2892953189
  H         0.7063475457       -1.9630750864       -1.9994881184
  H        -1.3458204926        0.5327602845        2.1651904202
  H         0.9819579843       -0.9826865817        0.6320299190
  O         0.3523534133        0.1902541437       -0.4594436148
  H         0.3527672106       -1.7154648656        1.8206278890
  H         0.5219800356        2.2519015929       -0.6164321923
  O         0.9432779344        0.1380606477        0.2183582562
  H         1.6630756612        1.6355359322       -1.4792971082
  H         0.4726469605       -1.2692122260       -2.0614302799
  H        -0.0963310077        0.3587498918        1.2377504602
      59
 i =      67, E =     -354.7053706854
  N        -1.1463945667        0.5981387974        1.1694035223
  N        -2.0815316824        2.6323930518       -0.0354699594
  B        -0.9371075078        1.9653018453        0.4485477139
  N        -3.2779795739        4.8089212565       -0.1671521747
  B        -2.0348092657        4.0895032624       -0.0947756443
  N         1.7752437425       -3.9514643935        0.0380086197
  B         3.0277774471       -4.6730236391       -0.0739567366
  N         0.5022256952       -2.0173777365        0.8535381468
  B         1.8401150971       -2.5856910647        0.4116590633
  N         2.3244161612        0.7741997763        0.4825585679
  B         3.2482781202       -0.2547155539        0.2432248004
  N         0.3772161240        2.6471902484        0.3318837570
  B         2.1776872371        1.8479966250       -0.4057797231
  N        -0.7797565517        4.8182659737        0.0076881158
  B         0.4708869364        4.0987345487        0.1032492365
  N         4.2686902199       -3.9290496150       -0.0217370130
  B         5.5226707325       -4.6577075993       -0.0243001207
  N         3.0368816414       -1.7370096257        0.2932017053
  B         4.2913057739       -2.4790314723        0.0483376949
  N         4.4527185830        0.4442919696       -0.0908730636
  B         5.6409534740       -0.3163411984       -0.1224504536
  N         3.2520001889        2.7323114995       -0.2717482470
  B         4.4327289611        1.9272139435       -0.1232203710
  N         1.7604948703        4.7752975098       -0.0537587494
  B         3.0817929599        4.1206625168       -0.1287627689
  N         6.7915746808       -3.9555727175       -0.0225866427
  B         8.0434994211       -4.6889785954       -0.0589541564
  N         5.5575315754       -1.7698606390       -0.0695372407
  B         6.8021474015       -2.5078266288       -0.0773606153
  N        -5.7326747485        0.4254064582       -0.1810581572
  B        -4.5169813002       -0.3233065600       -0.1804491239
  N        -6.9571257277        2.6512018232       -0.0554645177
  B        -5.7504411760        1.8852288947       -0.1363340875
  N        -8.2754165527        4.8448917079       -0.0676878586
  B        -7.0236672814        4.1013866100       -0.0711556662
  N        -3.2942124088       -3.9428810063       -0.0713480270
  B        -2.0286480480       -4.6512185825       -0.0751354128
  N        -4.5352678830       -1.7728897670       -0.1064909835
  B        -3.2922212097       -2.4966771502       -0.0151698528
  N        -3.2652391162        0.4214575044       -0.1306174930
  B        -2.1181566205       -0.2924500288        0.3410109701
  N        -4.5253031643        2.6279120247       -0.1816821114
  B        -3.3093109030        1.8870085500       -0.1403752725
  N        -5.7752325587        4.8281914814       -0.0888277635
  B        -4.5322751595        4.0834737779       -0.1492638928
  N        -0.7680705021       -3.9248689589       -0.0348425316
  B         0.4958027259       -4.6591263858       -0.0268736912
  N        -2.0209618797       -1.7446484862        0.2388882864
  B        -0.8011850528       -2.5348452756        0.2905339753
  H         0.7049692080       -1.9617259750       -2.0010843453
  H        -1.3567665817        0.5413016275        2.1679557788
  H         0.9815460856       -0.9836578159        0.6353102879
  O         0.3521357627        0.1905443337       -0.4564478865
  H         0.3569343876       -1.7235593742        1.8255635849
  H         0.5250229777        2.2559470855       -0.6184577232
  O         0.9422861592        0.1382482484        0.2155982594
  H         1.6611956350        1.6380203168       -1.4813894266
  H         0.4717988388       -1.2675634255       -2.0611043385
  H        -0.1028090333        0.3523854571        1.2442790078
      59
 i =      68, E =     -354.6971709929
  N        -1.1479308596        0.5986484950        1.1713033950
  N        -2.0810597807        2.6327294864       -0.0348014006
  B        -0.9361230018        1.9641457824        0.4469659692
  N        -3.2775049101        4.8091388743       -0.1670502178
  B        -2.0342883602        4.0896575598       -0.0943471511
  N         1.7758271023       -3.9514938014        0.0387727156
  B         3.0283830276       -4.6729515774       -0.0736911351
  N         0.5034214545       -2.0166488317        0.8545353757
  B         1.8410725823       -2.5856492092        0.4113861943
  N         2.3252642507        0.7746186692        0.4805106336
  B         3.2487549048       -0.2544267551        0.2422952857
  N         0.3779977315        2.6473840317        0.3314102340
  B         2.1781410303        1.8483116210       -0.4071958197
  N        -0.7792295357        4.8186384019        0.0078726596
  B         0.4714057363        4.0990866331        0.1034483027
  N         4.2692369846       -3.9288777424       -0.0216608167
  B         5.5232719669       -4.6574547095       -0.0243130504
  N         3.0373950380       -1.7368407285        0.2922910705
  B         4.2919872275       -2.4788798218        0.0481169150
  N         4.4535044225        0.4445443664       -0.0909057235
  B         5.6416332477       -0.3160780175       -0.1225353481
  N         3.2525056596        2.7326444060       -0.2731970268
  B         4.4332279368        1.9274449989       -0.1239932262
  N         1.7610958820        4.7756331660       -0.0541961679
  B         3.0823019976        4.1209242250       -0.1294747123
  N         6.7921938454       -3.9552507006       -0.0227006076
  B         8.0440736480       -4.6886833803       -0.0591167338
  N         5.5581522566       -1.7696359814       -0.0695954505
  B         6.8028051232       -2.5075206126       -0.0773660754
  N        -5.7320399423        0.4256864228       -0.1813543683
  B        -4.5163407567       -0.3229168227       -0.1802714504
  N        -6.9566503004        2.6514350959       -0.0567519527
  B        -5.7498828691        1.8855214330       -0.1368958202
  N        -8.2748417075        4.8451322733       -0.0678690545
  B        -7.0231509731        4.1015514707       -0.0716404759
  N        -3.2935388775       -3.9425954574       -0.0713575371
  B        -2.0280197956       -4.6509529524       -0.0748868932
  N        -4.5345643510       -1.7725673610       -0.1063256944
  B        -3.2915620585       -2.4964110724       -0.0150832020
  N        -3.2649151622        0.4219569079       -0.1295853291
  B        -2.1180517226       -0.2920461825        0.3417823764
  N        -4.5248590755        2.6283313685       -0.1816681992
  B        -3.3087777900        1.8875589255       -0.1398276006
  N        -5.7747666033        4.8283860156       -0.0887869780
  B        -4.5317681503        4.0837136758       -0.1492654320
  N        -0.7673672573       -3.9244850419       -0.0336494461
  B         0.4963144420       -4.6590788702       -0.0262657894
  N        -2.0201544988       -1.7443224334        0.2391595948
  B        -0.8005744582       -2.5343640461        0.2913069066
  H         0.7042141192       -1.9609787726       -2.0020222932
  H        -1.3626031225        0.5459900961        2.1693753848
  H         0.9810690129       -0.9843614613        0.6372037733
  O         0.3520166378        0.1907032686       -0.4548081416
  H         0.3593402696       -1.7282559276        1.8283223265
  H         0.5267275079        2.2583309056       -0.6196895845
  O         0.9417433600        0.1383509590        0.2140875295
  H         1.6601738707        1.6394161516       -1.4825292644
  H         0.4713178442       -1.2666731334       -2.0609436339
  H        -0.1063246755        0.3488953699        1.2483389904
      59
 i =      69, E =     -354.4829558245
  N        -1.1755443785        0.6081538402        1.2138063940
  N        -2.0704473991        2.6395860602       -0.0200826737
  B        -0.9135041630        1.9391283245        0.4118202657
  N        -3.2665025217        4.8138235017       -0.1648850218
  B        -2.0223463085        4.0927843900       -0.0847153832
  N         1.7892318502       -3.9519141366        0.0558451750
  B         3.0420937526       -4.6713708408       -0.0679867209
  N         0.5300359536       -2.0010673010        0.8777626062
  B         1.8630495619       -2.5847763909        0.4057032855
  N         2.3435357282        0.7839702066        0.4355580316
  B         3.2590900475       -0.2476801880        0.2220621879
  N         0.3953740724        2.6513910513        0.3208903874
  B         2.1875636970        1.8560520994       -0.4381676684
  N        -0.7674930740        4.8266550472        0.0121627094
  B         0.4829787683        4.1060447432        0.1081779910
  N         4.2814139556       -3.9247859683       -0.0201364778
  B         5.5367292829       -4.6517627706       -0.0244939321
  N         3.0488875828       -1.7332245437        0.2720272320
  B         4.3069993483       -2.4752675550        0.0430405287
  N         4.4709480282        0.4501703524       -0.0916957888
  B         5.6569252625       -0.3100705503       -0.1245271516
  N         3.2638006802        2.7402018424       -0.3062319328
  B         4.4440107379        1.9325671953       -0.1413204486
  N         1.7744816592        4.7830373075       -0.0638708788
  B         3.0939511852        4.1271796895       -0.1453640716
  N         6.8062099326       -3.9480330141       -0.0252765219
  B         8.0571794661       -4.6821456127       -0.0629381467
  N         5.5720078033       -1.7645586486       -0.0708117899
  B         6.8176042436       -2.5006978142       -0.0776285852
  N        -5.7177010533        0.4319747066       -0.1883387598
  B        -4.5024454414       -0.3142638855       -0.1762887280
  N        -6.9461327917        2.6566500518       -0.0850290994
  B        -5.7374617413        1.8921215421       -0.1494477787
  N        -8.2618377943        4.8508254141       -0.0719183533
  B        -7.0118869085        4.1054454858       -0.0824578154
  N        -3.2781563809       -3.9359511914       -0.0716471244
  B        -2.0138417549       -4.6449889852       -0.0690042752
  N        -4.5186321631       -1.7650275616       -0.1029229679
  B        -3.2766091190       -2.4902624940       -0.0130526317
  N        -3.2576821761        0.4333753134       -0.1066524852
  B        -2.1162184114       -0.2829198580        0.3594153480
  N        -4.5146769893        2.6374939579       -0.1816536144
  B        -3.2966607221        1.8998149407       -0.1276922150
  N        -5.7644565262        4.8332186258       -0.0880712091
  B        -4.5204383756        4.0893148298       -0.1494689946
  N        -0.7517136863       -3.9158849358       -0.0065756544
  B         0.5080146202       -4.6573998433       -0.0124709367
  N        -2.0021036664       -1.7360674963        0.2455190210
  B        -0.7871619440       -2.5237906479        0.3088606731
  H         0.6880412167       -1.9449862046       -2.0230844349
  H        -1.4879940306        0.6480590920        2.1999849388
  H         0.9678066511       -1.0022240823        0.6792725597
  O         0.3494621165        0.1941128735       -0.4196438308
  H         0.4125244886       -1.8323452257        1.8899087062
  H         0.5636608409        2.3119155277       -0.6479160131
  O         0.9301038142        0.1405539136        0.1816897478
  H         1.6379745415        1.6699378830       -1.5079190784
  H         0.4607833310       -1.2477663612       -2.0577558709
  H        -0.1837468966        0.2749481511        1.3391046699
      59
 i =      70, E =     -354.4792956597
  N        -1.1756821249        0.6086936866        1.2205522843
  N        -2.0696680651        2.6394184555       -0.0195001870
  B        -0.9120377027        1.9374633310        0.4101977758
  N        -3.2656062538        4.8141527036       -0.1648511952
  B        -2.0215323023        4.0923615232       -0.0840805673
  N         1.7903045851       -3.9516362476        0.0567848586
  B         3.0430732283       -4.6714385285       -0.0678657210
  N         0.5305578461       -2.0020000467        0.8834801711
  B         1.8647972912       -2.5845922147        0.4055623159
  N         2.3441788970        0.7843997178        0.4319711535
  B         3.2597200909       -0.2470333531        0.2214131329
  N         0.3963036387        2.6513490325        0.3199515894
  B         2.1871179370        1.8570978411       -0.4394774829
  N        -0.7668191706        4.8267368044        0.0125869155
  B         0.4836525921        4.1058321088        0.1087047942
  N         4.2820020339       -3.9242951010       -0.0202263739
  B         5.5375136237       -4.6515402410       -0.0244021870
  N         3.0495666811       -1.7328600205        0.2712684042
  B         4.3078021648       -2.4749552450        0.0425919172
  N         4.4712783927        0.4502183531       -0.0918475291
  B         5.6578567889       -0.3096479814       -0.1247504960
  N         3.2644829846        2.7409761835       -0.3092266818
  B         4.4443514708        1.9328470367       -0.1423788022
  N         1.7751001212        4.7832951232       -0.0641024896
  B         3.0947581965        4.1277405058       -0.1462361238
  N         6.8069024002       -3.9477569888       -0.0254439796
  B         8.0581051431       -4.6818505580       -0.0632950477
  N         5.5727222753       -1.7643459560       -0.0707989855
  B         6.8185572128       -2.5003150323       -0.0777497745
  N        -5.7169455038        0.4324645879       -0.1890638973
  B        -4.5017671591       -0.3136327688       -0.1759789461
  N        -6.9458318591        2.6569372400       -0.0848414422
  B        -5.7367091898        1.8925995865       -0.1500937330
  N        -8.2609149375        4.8514396188       -0.0721214422
  B        -7.0113620815        4.1057853309       -0.0830369923
  N        -3.2770022681       -3.9354169105       -0.0717150690
  B        -2.0129856278       -4.6445950099       -0.0683547553
  N        -4.5178436620       -1.7646291537       -0.1029738332
  B        -3.2756221644       -2.4896384559       -0.0128396572
  N        -3.2575707860        0.4339916471       -0.1054694991
  B        -2.1158077005       -0.2815565440        0.3605573391
  N        -4.5142889054        2.6378918345       -0.1818583878
  B        -3.2957481047        1.9003728243       -0.1271133231
  N        -5.7641001171        4.8338721152       -0.0882290515
  B        -4.5197578059        4.0896598372       -0.1496489392
  N        -0.7507819452       -3.9152933036       -0.0056095757
  B         0.5088835248       -4.6569511403       -0.0115506615
  N        -2.0009749112       -1.7352269552        0.2460450237
  B        -0.7872015042       -2.5234246115        0.3098984226
  H         0.6878627529       -1.9447442254       -2.0242093871
  H        -1.4885648659        0.6504337329        2.1977892807
  H         0.9650531349       -1.0044119320        0.6824241631
  O         0.3494171188        0.1941739285       -0.4190233241
  H         0.4151187554       -1.8375253756        1.8896348614
  H         0.5642443114        2.3149729552       -0.6495271945
  O         0.9298989772        0.1405930202        0.1811179187
  H         1.6376062047        1.6707903993       -1.5092246280
  H         0.4604368085       -1.2476598417       -2.0579497730
  H        -0.1862387925        0.2745213824        1.3444799677
      59
 i =      71, E =     -354.4720178104
  N        -1.1747870372        0.6097808374        1.2274608270
  N        -2.0678697403        2.6390304688       -0.0181351867
  B        -0.9090390391        1.9337609789        0.4072938995
  N        -3.2637401645        4.8144739959       -0.1647882012
  B        -2.0198053009        4.0917413973       -0.0827336040
  N         1.7925880988       -3.9512431032        0.0586278483
  B         3.0451225888       -4.6712835872       -0.0676188036
  N         0.5327548588       -2.0046933285        0.8895483602
  B         1.8679109019       -2.5839763815        0.4059887397
  N         2.3453547954        0.7850522957        0.4250342819
  B         3.2608751905       -0.2459910459        0.2199491422
  N         0.3984221942        2.6512017702        0.3183036771
  B         2.1862592089        1.8597721966       -0.4427630401
  N        -0.7652994276        4.8268764879        0.0135524337
  B         0.4851193173        4.1058788913        0.1097866070
  N         4.2835163255       -3.9235168925       -0.0204438929
  B         5.5390696253       -4.6510815395       -0.0242198824
  N         3.0510661034       -1.7319010312        0.2697262305
  B         4.3094999517       -2.4742419718        0.0416841310
  N         4.4727804652        0.4506225586       -0.0921784838
  B         5.6595118111       -0.3087785452       -0.1252051059
  N         3.2657747768        2.7423133612       -0.3154571621
  B         4.4450371873        1.9334632175       -0.1446046408
  N         1.7765437266        4.7838762373       -0.0645577969
  B         3.0964855426        4.1289225758       -0.1481408402
  N         6.8085982151       -3.9471348874       -0.0258326023
  B         8.0599879028       -4.6811471997       -0.0639896478
  N         5.5744653683       -1.7637277914       -0.0708146767
  B         6.8204211917       -2.4995891124       -0.0780061673
  N        -5.7153438744        0.4335288003       -0.1906450689
  B        -4.5003835491       -0.3125043493       -0.1753591630
  N        -6.9449403383        2.6575160700       -0.0846118663
  B        -5.7354329102        1.8936418736       -0.1513453651
  N        -8.2591132439        4.8525861914       -0.0725281546
  B        -7.0101498901        4.1065184889       -0.0841268794
  N        -3.2747164975       -3.9342587080       -0.0718164467
  B        -2.0109791894       -4.6436351600       -0.0671483037
  N        -4.5160085859       -1.7636473371       -0.1030342281
  B        -3.2735462863       -2.4883105529       -0.0124352714
  N        -3.2567544975        0.4355104847       -0.1027049522
  B        -2.1143024400       -0.2787936133        0.3636911344
  N        -4.5130300177        2.6388901432       -0.1823166786
  B        -3.2941971322        1.9015944294       -0.1259147613
  N        -5.7629781337        4.8350397526       -0.0885992268
  B        -4.5184145376        4.0905549563       -0.1500476676
  N        -0.7488853975       -3.9140367978       -0.0036371654
  B         0.5107442762       -4.6559546318       -0.0096802162
  N        -1.9987836150       -1.7332242139        0.2471396747
  B        -0.7866662951       -2.5225898715        0.3126945667
  H         0.6876158989       -1.9444476322       -2.0266524453
  H        -1.4917733905        0.6559706983        2.1996281215
  H         0.9589956344       -1.0092735025        0.6893091309
  O         0.3493296977        0.1942926645       -0.4178176779
  H         0.4199857027       -1.8479843663        1.8946976048
  H         0.5654227333        2.3212982078       -0.6536553310
  O         0.9295010444        0.1406690321        0.1800068367
  H         1.6366751053        1.6726869127       -1.5120948887
  H         0.4597564647       -1.2475405482       -2.0584076990
  H        -0.1905068481        0.2733863329        1.3561209004
      59
 i =      72, E =     -354.4678924379
  N        -1.1745748966        0.6106237086        1.2300381224
  N        -2.0666579525        2.6388394012       -0.0172352615
  B        -0.9072364213        1.9316936184        0.4055482806
  N        -3.2626141518        4.8146326247       -0.1647284778
  B        -2.0187312911        4.0914131887       -0.0819078567
  N         1.7940612879       -3.9510017673        0.0597435625
  B         3.0463753938       -4.6711855384       -0.0674636397
  N         0.5342936734       -2.0061894747        0.8921567558
  B         1.8697891822       -2.5838257686        0.4063048674
  N         2.3458728894        0.7854358250        0.4212886366
  B         3.2616312635       -0.2454177553        0.2188913819
  N         0.3999299198        2.6510569818        0.3172701751
  B         2.1856740857        1.8613878183       -0.4449647140
  N        -0.7643244760        4.8270491776        0.0141871026
  B         0.4860778542        4.1061351407        0.1104290054
  N         4.2845735671       -3.9231110393       -0.0205947469
  B         5.5400847436       -4.6508684372       -0.0241225820
  N         3.0519887544       -1.7312938366        0.2688873757
  B         4.3106032091       -2.4737779014        0.0411641624
  N         4.4738202481        0.4510630714       -0.0923617514
  B         5.6605477867       -0.3082439213       -0.1255021810
  N         3.2665610505        2.7430761391       -0.3190876522
  B         4.4455316783        1.9338771133       -0.1459850889
  N         1.7775363029        4.7843002153       -0.0648040181
  B         3.0975247595        4.1295397588       -0.1493846015
  N         6.8096697560       -3.9467539849       -0.0260978992
  B         8.0611417586       -4.6806728996       -0.0643549179
  N         5.5755714953       -1.7633088228       -0.0708570682
  B         6.8215633248       -2.4991548882       -0.0781689661
  N        -5.7144072469        0.4341600583       -0.1916500196
  B        -4.4994250425       -0.3118006913       -0.1750030834
  N        -6.9443889669        2.6579436731       -0.0846221275
  B        -5.7346368322        1.8942947601       -0.1520184640
  N        -8.2580510779        4.8532188201       -0.0727505883
  B        -7.0092832124        4.1069566013       -0.0846701381
  N        -3.2733837362       -3.9335501749       -0.0718367899
  B        -2.0097208723       -4.6429994237       -0.0665360156
  N        -4.5148614129       -1.7630431242       -0.1030334459
  B        -3.2722852759       -2.4874617359       -0.0122135600
  N        -3.2559345846        0.4363987506       -0.1008120448
  B        -2.1132662267       -0.2773441068        0.3656457316
  N        -4.5122649362        2.6396224862       -0.1826129775
  B        -3.2933289545        1.9023647486       -0.1251782989
  N        -5.7621719795        4.8356989208       -0.0888205210
  B        -4.5175407162        4.0911099653       -0.1503006808
  N        -0.7477698658       -3.9132532793       -0.0024114522
  B         0.5119160782       -4.6554052942       -0.0086243176
  N        -1.9974266136       -1.7319570557        0.2479020030
  B        -0.7861898858       -2.5222010439        0.3144550507
  H         0.6875140814       -1.9443174213       -2.0281689434
  H        -1.4942835245        0.6596030615        2.2024241438
  H         0.9551554419       -1.0119523337        0.6936940476
  O         0.3492798313        0.1943605162       -0.4171298245
  H         0.4228804318       -1.8544717621        1.8990807172
  H         0.5660247495        2.3251695761       -0.6563857064
  O         0.9292740813        0.1407124278        0.1793729174
  H         1.6359714192        1.6739014968       -1.5140248626
  H         0.4593497766       -1.2474979786       -2.0587126313
  H        -0.1921856049        0.2723859531        1.3630357149
      59
 i =      73, E =     -354.4627532195
  N        -1.1744659933        0.6117353969        1.2340708940
  N        -2.0651379621        2.6387130204       -0.0161072394
  B        -0.9048871928        1.9291880706        0.4032762345
  N        -3.2611513140        4.8148560128       -0.1646345275
  B        -2.0173287303        4.0910134774       -0.0808499415
  N         1.7959706132       -3.9507966566        0.0611551645
  B         3.0480442856       -4.6710834384       -0.0672567030
  N         0.5361902107       -2.0079140321        0.8960823609
  B         1.8722562610       -2.5836633358        0.4066528199
  N         2.3464415698        0.7859879375        0.4167733534
  B         3.2625850265       -0.2446128428        0.2174555182
  N         0.4019872842        2.6509100368        0.3158413783
  B         2.1848989801        1.8633378888       -0.4477766358
  N        -0.7630574083        4.8272844230        0.0150276700
  B         0.4873861922        4.1065133344        0.1112441605
  N         4.2859603932       -3.9226008393       -0.0207985048
  B         5.5414436671       -4.6505888730       -0.0240091319
  N         3.0532136393       -1.7305631266        0.2678779439
  B         4.3120424439       -2.4731843561        0.0405271241
  N         4.4751387240        0.4516646278       -0.0925939434
  B         5.6618843675       -0.3075387022       -0.1259034197
  N         3.2675463979        2.7439815111       -0.3235554153
  B         4.4461848501        1.9344600432       -0.1477711246
  N         1.7788454253        4.7848861582       -0.0651007218
  B         3.0988642431        4.1302846217       -0.1510139936
  N         6.8110438229       -3.9462648421       -0.0264549959
  B         8.0626438824       -4.6800385818       -0.0647828753
  N         5.5770078612       -1.7627563048       -0.0709354624
  B         6.8230450499       -2.4985960815       -0.0783848148
  N        -5.7131428072        0.4349774204       -0.1929651428
  B        -4.4980932636       -0.3108517526       -0.1745521434
  N        -6.9436332486        2.6585203025       -0.0847233092
  B        -5.7336187687        1.8951445424       -0.1528340914
  N        -8.2566590980        4.8540224646       -0.0730239163
  B        -7.0081482692        4.1075368928       -0.0852951569
  N        -3.2716775829       -3.9326213442       -0.0718421972
  B        -2.0081585340       -4.6422179499       -0.0658192232
  N        -4.5133982114       -1.7622568447       -0.1030145608
  B        -3.2706517888       -2.4863615846       -0.0119266894
  N        -3.2548994263        0.4375025165       -0.0983511524
  B        -2.1119298641       -0.2756074415        0.3680787510
  N        -4.5112957290        2.6405585242       -0.1829969425
  B        -3.2921573419        1.9033523319       -0.1241997150
  N        -5.7610923697        4.8365463958       -0.0890897643
  B        -4.5163721910        4.0918324463       -0.1506278748
  N        -0.7463139938       -3.9123120446       -0.0008353556
  B         0.5134403689       -4.6547277521       -0.0073262544
  N        -1.9956533609       -1.7304641014        0.2489404697
  B        -0.7855705036       -2.5217174118        0.3166663934
  H         0.6874013005       -1.9441447929       -2.0301282484
  H        -1.4973981359        0.6643357725        2.2056246282
  H         0.9501804224       -1.0150402960        0.6994462211
  O         0.3492179336        0.1944448364       -0.4162759042
  H         0.4266806192       -1.8630278512        1.9043678128
  H         0.5666818988        2.3301611574       -0.6599473983
  O         0.9289923773        0.1407663232        0.1785859385
  H         1.6349961661        1.6754818800       -1.5166353108
  H         0.4588332691       -1.2474657885       -2.0591192748
  H        -0.1941245026        0.2710672956        1.3715917517
      59
 i =      74, E =     -354.4611302455
  N        -1.1743738197        0.6121449193        1.2357112086
  N        -2.0645601033        2.6387561585       -0.0156954923
  B        -0.9039928881        1.9283792532        0.4024508672
  N        -3.2605621479        4.8149522028       -0.1645843026
  B        -2.0167795981        4.0909226421       -0.0804533114
  N         1.7967107131       -3.9507775431        0.0616562089
  B         3.0487346465       -4.6710654418       -0.0671736771
  N         0.5369049879       -2.0084719581        0.8976537353
  B         1.8731757491       -2.5836179049        0.4067847065
  N         2.3465602894        0.7862460198        0.4154327816
  B         3.2629137022       -0.2442451189        0.2168472210
  N         0.4028878484        2.6508870639        0.3151950389
  B         2.1845795411        1.8639669417       -0.4488325011
  N        -0.7625366718        4.8273837784        0.0153789645
  B         0.4879618513        4.1067340797        0.1115386745
  N         4.2865352881       -3.9224136155       -0.0208855302
  B         5.5420033021       -4.6504773006       -0.0239783333
  N         3.0537275257       -1.7303050677        0.2675726706
  B         4.3126221491       -2.4729672550        0.0403192098
  N         4.4756256226        0.4519415477       -0.0926853920
  B         5.6624153252       -0.3072490958       -0.1260784422
  N         3.2678787998        2.7442443357       -0.3249646805
  B         4.4464674232        1.9347323441       -0.1484504340
  N         1.7793876647        4.7851481415       -0.0651927900
  B         3.0993869388        4.1305208486       -0.1516526770
  N         6.8115756990       -3.9460752611       -0.0266085217
  B         8.0632337426       -4.6797616536       -0.0648989262
  N         5.5775709689       -1.7625279937       -0.0709918780
  B         6.8236207715       -2.4983752945       -0.0784754588
  N        -5.7126186678        0.4352924375       -0.1934919161
  B        -4.4975149799       -0.3104664278       -0.1743868751
  N        -6.9433180578        2.6587708799       -0.0848565810
  B        -5.7332210631        1.8954702032       -0.1530957603
  N        -8.2561273377        4.8542944395       -0.0731196799
  B        -7.0076736771        4.1077779623       -0.0854552751
  N        -3.2710504118       -3.9322578204       -0.0718251480
  B        -2.0076004224       -4.6419468396       -0.0656263648
  N        -4.5128368939       -1.7619472822       -0.1029861080
  B        -3.2700288244       -2.4859411527       -0.0118135250
  N        -3.2544696504        0.4378975828       -0.0973955318
  B        -2.1113690187       -0.2750456913        0.3689967052
  N        -4.5109117522        2.6409013774       -0.1831406382
  B        -3.2916867484        1.9037264512       -0.1237921003
  N        -5.7606371904        4.8368472774       -0.0891773022
  B        -4.5158861347        4.0921115719       -0.1507547503
  N        -0.7457465056       -3.9120166647       -0.0002521044
  B         0.5140356655       -4.6545091183       -0.0069033926
  N        -1.9949731198       -1.7300210887        0.2493862546
  B        -0.7852677527       -2.5215671043        0.3175124620
  H         0.6873937941       -1.9441004647       -2.0308945205
  H        -1.4985936310        0.6662353324        2.2068945643
  H         0.9482602639       -1.0158434974        0.7017855925
  O         0.3491976038        0.1944726436       -0.4159953174
  H         0.4281615491       -1.8664706236        1.9064185099
  H         0.5667873629        2.3320590820       -0.6614117493
  O         0.9288998758        0.1407840590        0.1783273320
  H         1.6345621307        1.6761040291       -1.5177531680
  H         0.4586522771       -1.2474925939       -2.0592984925
  H        -0.1946544631        0.2705741452        1.3745242713
      59
 i =      75, E =     -354.4585825293
  N        -1.1742141580        0.6127419650        1.2380574059
  N        -2.0637078813        2.6387637429       -0.0150818316
  B        -0.9026742414        1.9271102362        0.4012346468
  N        -3.2597103488        4.8150898520       -0.1645200360
  B        -2.0159731245        4.0907663329       -0.0798685351
  N         1.7977885846       -3.9507020160        0.0624056063
  B         3.0497187027       -4.6710181526       -0.0670531871
  N         0.5379654537       -2.0093490758        0.8998960030
  B         1.8745221802       -2.5835193964        0.4069810014
  N         2.3467879096        0.7866081974        0.4132702773
  B         3.2634034510       -0.2437367896        0.2160093545
  N         0.4041351474        2.6508370427        0.3142812732
  B         2.1841150013        1.8649438768       -0.4503626432
  N        -0.7617843143        4.8275255163        0.0158789669
  B         0.4887722741        4.1070103034        0.1119748342
  N         4.2873534205       -3.9221322575       -0.0210073658
  B         5.5428003265       -4.6503128158       -0.0239265904
  N         3.0544579695       -1.7299057104        0.2670848720
  B         4.3134563628       -2.4726420052        0.0399982674
  N         4.4763403702        0.4523153169       -0.0928280772
  B         5.6631783283       -0.3068314817       -0.1263279442
  N         3.2683751596        2.7446704303       -0.3271530333
  B         4.4468606315        1.9350992259       -0.1494381995
  N         1.7801653700        4.7855138136       -0.0653402286
  B         3.1001475756        4.1308931472       -0.1525630284
  N         6.8123561414       -3.9457926804       -0.0268244951
  B         8.0640900060       -4.6793736952       -0.0650925365
  N         5.5783906176       -1.7622007891       -0.0710626132
  B         6.8244600972       -2.4980501882       -0.0786058863
  N        -5.7118716723        0.4357568536       -0.1942512477
  B        -4.4967179841       -0.3099229428       -0.1741394270
  N        -6.9428660811        2.6591220130       -0.0850010083
  B        -5.7326372725        1.8959440768       -0.1535125696
  N        -8.2553471854        4.8547086879       -0.0732699398
  B        -7.0070033552        4.1081204609       -0.0857346606
  N        -3.2701138082       -3.9317333263       -0.0718132697
  B        -2.0067607039       -4.6415389893       -0.0653002566
  N        -4.5120106430       -1.7614951355       -0.1029556998
  B        -3.2691186338       -2.4853342689       -0.0116446221
  N        -3.2538457978        0.4384937182       -0.0960142702
  B        -2.1105632316       -0.2741537927        0.3703612963
  N        -4.5103458404        2.6414064103       -0.1833455333
  B        -3.2910025992        1.9042742517       -0.1232091337
  N        -5.7599932776        4.8372949432       -0.0893110517
  B        -4.5151918857        4.0925108536       -0.1509377839
  N        -0.7449202353       -3.9115530508        0.0006036591
  B         0.5149050577       -4.6541690560       -0.0062480948
  N        -1.9939769582       -1.7293064722        0.2500105939
  B        -0.7848530645       -2.5213407734        0.3187599955
  H         0.6873704151       -1.9440302518       -2.0320122890
  H        -1.5003080207        0.6689681486        2.2086898006
  H         0.9454611257       -1.0171972918        0.7051798031
  O         0.3491664299        0.1945152235       -0.4155651284
  H         0.4303201480       -1.8714431390        1.9093989716
  H         0.5669932694        2.3348449827       -0.6635143341
  O         0.9287580214        0.1408112369        0.1779308509
  H         1.6339791322        1.6769991836       -1.5193174784
  H         0.4583797772       -1.2475102623       -2.0595540792
  H        -0.1955837379        0.2698788123        1.3789726622
      59
 i =      76, E =     -354.4068565345
  N        -1.1704480153        0.6243261994        1.2836368238
  N        -2.0470161919        2.6391711742       -0.0032244838
  B        -0.8770290070        1.9030044559        0.3780014410
  N        -3.2429145886        4.8178946091       -0.1632304884
  B        -2.0000908898        4.0880791329       -0.0685264388
  N         1.8187600152       -3.9491824241        0.0767061652
  B         3.0690532251       -4.6700350274       -0.0646757071
  N         0.5585161569       -2.0263618981        0.9434931526
  B         1.9004228447       -2.5812899411        0.4107753216
  N         2.3508752580        0.7938843045        0.3730142658
  B         3.2726307158       -0.2335155876        0.1997879787
  N         0.4287614977        2.6499776116        0.2956512884
  B         2.1748257324        1.8834739144       -0.4796612798
  N        -0.7468317634        4.8303377832        0.0257655320
  B         0.5049760543        4.1126041806        0.1203049088
  N         4.3034774980       -3.9165802743       -0.0233957273
  B         5.5584929328       -4.6470114624       -0.0229660628
  N         3.0688898231       -1.7220857470        0.2579920776
  B         4.3298138150       -2.4662997210        0.0339289645
  N         4.4900476968        0.4596536811       -0.0958022639
  B         5.6780439264       -0.2985671769       -0.1313635263
  N         3.2777117870        2.7526140641       -0.3676473852
  B         4.4545763927        1.9423930033       -0.1685027960
  N         1.7954705423        4.7927808221       -0.0681263295
  B         3.1150246982        4.1379256945       -0.1700565674
  N         6.8275810911       -3.9402056253       -0.0310993643
  B         8.0808490804       -4.6716719216       -0.0686520928
  N         5.5944564958       -1.7557178714       -0.0725796482
  B         6.8408668823       -2.4916059068       -0.0812080889
  N        -5.6972052164        0.4448233624       -0.2091614549
  B        -4.4810237962       -0.2993221131       -0.1693248386
  N        -6.9339235237        2.6660260296       -0.0881862232
  B        -5.7211505233        1.9051719098       -0.1615381351
  N        -8.2401689645        4.8625870480       -0.0762469274
  B        -6.9938291521        4.1148466286       -0.0909179651
  N        -3.2519915042       -3.9215773994       -0.0715464358
  B        -1.9905278055       -4.6337921312       -0.0592712836
  N        -4.4959175216       -1.7526851957       -0.1022731292
  B        -3.2514029097       -2.4736276831       -0.0082609791
  N        -3.2414966553        0.4499566652       -0.0694106654
  B        -2.0945612004       -0.2570718740        0.3970561430
  N        -4.4991491521        2.6510141158       -0.1871946656
  B        -3.2774747430        1.9148809970       -0.1116653573
  N        -5.7472716291        4.8458064158       -0.0918056318
  B        -4.5014668365        4.1002144121       -0.1544613047
  N        -0.7287803847       -3.9029313811        0.0170305757
  B         0.5319326652       -4.6477201644        0.0061573713
  N        -1.9746185334       -1.7159150956        0.2623241465
  B        -0.7764207010       -2.5172492917        0.3431691548
  H         0.6871365342       -1.9427835494       -2.0539288430
  H        -1.5330492865        0.7224746981        2.2430037157
  H         0.8911386362       -1.0413334136        0.7725090632
  O         0.3485777391        0.1953198819       -0.4074407690
  H         0.4725770091       -1.9692684779        1.9669836531
  H         0.5699371150        2.3890208802       -0.7049921807
  O         0.9260793425        0.1413246434        0.1704430038
  H         1.6227688586        1.6943621381       -1.5500547177
  H         0.4531761280       -1.2480384033       -2.0647376463
  H        -0.2131858349        0.2568103009        1.4638370345
      59
 i =      77, E =     -354.4056857002
  N        -1.1698855425        0.6249814009        1.2869051526
  N        -2.0461640900        2.6392473070       -0.0029670799
  B        -0.8762406340        1.9025583025        0.3773197192
  N        -3.2419974233        4.8181133166       -0.1631057637
  B        -1.9992368029        4.0882761377       -0.0680697258
  N         1.8192261955       -3.9490501175        0.0768197562
  B         3.0699747196       -4.6698361728       -0.0644989313
  N         0.5585760144       -2.0279871969        0.9462516667
  B         1.9010451351       -2.5805321065        0.4108579918
  N         2.3508082104        0.7943262090        0.3708567849
  B         3.2727852935       -0.2328256718        0.1991848558
  N         0.4307210710        2.6497986016        0.2931139425
  B         2.1741768209        1.8838706331       -0.4804255410
  N        -0.7457746577        4.8304876365        0.0264645545
  B         0.5060776033        4.1130384321        0.1204659062
  N         4.3045559096       -3.9161691847       -0.0235120999
  B         5.5593155177       -4.6467615395       -0.0229574975
  N         3.0696811143       -1.7217216812        0.2580585735
  B         4.3306136038       -2.4659480996        0.0338093048
  N         4.4907134369        0.4601624147       -0.0961998474
  B         5.6786315417       -0.2981030171       -0.1317817026
  N         3.2778438513        2.7528130516       -0.3688299391
  B         4.4549333233        1.9427798085       -0.1691880242
  N         1.7960358835        4.7931697933       -0.0681419754
  B         3.1157263572        4.1379847004       -0.1705614214
  N         6.8282208476       -3.9399123192       -0.0313704816
  B         8.0816211991       -4.6712179415       -0.0686232269
  N         5.5954939854       -1.7552703971       -0.0727720109
  B         6.8416025723       -2.4912231387       -0.0813667513
  N        -5.6967222696        0.4450701511       -0.2100645658
  B        -4.4802504999       -0.2988424376       -0.1691100860
  N        -6.9333171541        2.6664787465       -0.0886684881
  B        -5.7205889764        1.9055240326       -0.1618165893
  N        -8.2397639313        4.8626681556       -0.0764401749
  B        -6.9931532508        4.1151496137       -0.0909453807
  N        -3.2515919444       -3.9212058424       -0.0714941373
  B        -1.9899041778       -4.6336193890       -0.0592659133
  N        -4.4952434425       -1.7524635559       -0.1021623105
  B        -3.2506556362       -2.4732298153       -0.0080365120
  N        -3.2411346978        0.4500400668       -0.0690030328
  B        -2.0936016358       -0.2564643140        0.3981140000
  N        -4.4985666518        2.6511170442       -0.1872218279
  B        -3.2767732040        1.9152214410       -0.1110300642
  N        -5.7464003822        4.8459389769       -0.0918079637
  B        -4.5006763299        4.1004886604       -0.1545426740
  N        -0.7282661774       -3.9030491778        0.0177123403
  B         0.5328141391       -4.6475764640        0.0064168811
  N        -1.9739882834       -1.7155832437        0.2630315669
  B        -0.7756605601       -2.5176031148        0.3444231511
  H         0.6872575030       -1.9427523042       -2.0549249229
  H        -1.5336491732        0.7249514751        2.2433781324
  H         0.8895781934       -1.0392068987        0.7769617642
  O         0.3485620449        0.1953416979       -0.4072237787
  H         0.4746503388       -1.9741777681        1.9677217724
  H         0.5690091536        2.3914184602       -0.7065511687
  O         0.9260080009        0.1413384410        0.1702429627
  H         1.6225513615        1.6950057325       -1.5516227170
  H         0.4529679052       -1.2480870576       -2.0651155215
  H        -0.2139669673        0.2566650413        1.4663067963
      59
 i =      78, E =     -354.4045163383
  N        -1.1693156628        0.6257140163        1.2894179979
  N        -2.0452844328        2.6393868219       -0.0026488319
  B        -0.8751768177        1.9019976231        0.3766628624
  N        -3.2410156636        4.8183625654       -0.1629705905
  B        -1.9982633241        4.0884559165       -0.0675698271
  N         1.8199395958       -3.9487262893        0.0769498724
  B         3.0709156811       -4.6695371520       -0.0643281120
  N         0.5591865181       -2.0287020686        0.9481884220
  B         1.9016400633       -2.5799051051        0.4109633644
  N         2.3507091748        0.7944188510        0.3686899853
  B         3.2731309097       -0.2321408149        0.1985030682
  N         0.4326014492        2.6496737520        0.2909275826
  B         2.1733780504        1.8846890019       -0.4815975832
  N        -0.7447227350        4.8306394325        0.0272295105
  B         0.5072803188        4.1134996495        0.1206045862
  N         4.3055657542       -3.9157561883       -0.0236284924
  B         5.5602563361       -4.6465033864       -0.0229308113
  N         3.0704514207       -1.7212605172        0.2581336205
  B         4.3315674608       -2.4655187838        0.0336799306
  N         4.4912794574        0.4606707107       -0.0965628140
  B         5.6792854536       -0.2976400250       -0.1322369371
  N         3.2780530790        2.7529442202       -0.3701166124
  B         4.4553414141        1.9432590321       -0.1699586443
  N         1.7967583530        4.7936084963       -0.0681505565
  B         3.1163631086        4.1380702174       -0.1710959855
  N         6.8289322360       -3.9395799148       -0.0316611472
  B         8.0823691336       -4.6707587451       -0.0686069275
  N         5.5964473049       -1.7548042202       -0.0729652420
  B         6.8424360963       -2.4908496812       -0.0815403979
  N        -5.6961182829        0.4454070079       -0.2110339070
  B        -4.4795591998       -0.2984612275       -0.1689164398
  N        -6.9327353945        2.6669084417       -0.0891513345
  B        -5.7200083144        1.9058441411       -0.1621503766
  N        -8.2392029029        4.8628132746       -0.0766401250
  B        -6.9924360132        4.1154806660       -0.0910088224
  N        -3.2509766914       -3.9208208867       -0.0714416522
  B        -1.9893493078       -4.6334575164       -0.0592491026
  N        -4.4944870666       -1.7521411728       -0.1020375424
  B        -3.2498887866       -2.4727924678       -0.0077893024
  N        -3.2404679697        0.4502818399       -0.0684143158
  B        -2.0926236214       -0.2557897160        0.3992986309
  N        -4.4978735363        2.6513370467       -0.1872286235
  B        -3.2760600487        1.9155008477       -0.1103998598
  N        -5.7455104527        4.8461225956       -0.0918134038
  B        -4.4998101312        4.1007144072       -0.1546263357
  N        -0.7276507865       -3.9031775972        0.0184060089
  B         0.5336727111       -4.6474687540        0.0066926193
  N        -1.9731254079       -1.7152606450        0.2638172855
  B        -0.7750701433       -2.5179314418        0.3458155802
  H         0.6874202316       -1.9428704297       -2.0559236651
  H        -1.5345336825        0.7276899625        2.2445494396
  H         0.8877457785       -1.0377335247        0.7818500845
  O         0.3485461109        0.1953638854       -0.4070034314
  H         0.4767258300       -1.9794955887        1.9694636393
  H         0.5680149803        2.3938694232       -0.7089118367
  O         0.9259355766        0.1413524609        0.1700398214
  H         1.6223999560        1.6956961050       -1.5532461026
  H         0.4527416053       -1.2480502047       -2.0656142895
  H        -0.2145652050        0.2564507030        1.4691352228
      59
 i =      79, E =     -354.4013593392
  N        -1.1682912657        0.6275133374        1.2944457547
  N        -2.0432474806        2.6397208356       -0.0019089770
  B        -0.8725048094        1.9006068629        0.3750789169
  N        -3.2387760156        4.8189999085       -0.1626236995
  B        -1.9960184174        4.0887888542       -0.0664152706
  N         1.8216913930       -3.9478612169        0.0772900467
  B         3.0730289958       -4.6687516183       -0.0639429649
  N         0.5609290320       -2.0293366705        0.9520575743
  B         1.9031007329       -2.5784960614        0.4110179342
  N         2.3503516218        0.7945379356        0.3636317839
  B         3.2740822986       -0.2307978942        0.1968826061
  N         0.4367896979        2.6493987310        0.2861942962
  B         2.1713295451        1.8867454639       -0.4844302909
  N        -0.7423013054        4.8310237034        0.0290051268
  B         0.5100096473        4.1144954624        0.1208583122
  N         4.3078111640       -3.9148196150       -0.0238784614
  B         5.5623630691       -4.6459459207       -0.0228373119
  N         3.0721743568       -1.7201858336        0.2582539413
  B         4.3336776999       -2.4644586669        0.0333975222
  N         4.4925960957        0.4618382484       -0.0973918717
  B         5.6806842545       -0.2965429028       -0.1333329077
  N         3.2785802852        2.7533029463       -0.3732017917
  B         4.4562438261        1.9443346949       -0.1718328475
  N         1.7985503004        4.7946501767       -0.0681544018
  B         3.1178019136        4.1382557245       -0.1723330566
  N         6.8306429605       -3.9387843345       -0.0323380833
  B         8.0840573378       -4.6697263894       -0.0685911110
  N         5.5985799020       -1.7537543377       -0.0734100995
  B         6.8443339871       -2.4899973069       -0.0819518041
  N        -5.6946633931        0.4462170293       -0.2133126979
  B        -4.4779990255       -0.2976097827       -0.1685692041
  N        -6.9314574446        2.6678291942       -0.0902156218
  B        -5.7186593180        1.9066097197       -0.1629915223
  N        -8.2378556502        4.8631541700       -0.0770808114
  B        -6.9907699048        4.1162422540       -0.0912056860
  N        -3.2494428319       -3.9199248052       -0.0713179870
  B        -1.9881159025       -4.6331466726       -0.0591402341
  N        -4.4927339630       -1.7513605287       -0.1017540768
  B        -3.2480839882       -2.4717782148       -0.0072046232
  N        -3.2388239062        0.4508848972       -0.0669329826
  B        -2.0904858604       -0.2542700842        0.4019928039
  N        -4.4963039849        2.6518850242       -0.1871929790
  B        -3.2743780727        1.9161352617       -0.1090816794
  N        -5.7435168774        4.8465573168       -0.0917937129
  B        -4.4977420482        4.1012167270       -0.1547736265
  N        -0.7261717283       -3.9034123640        0.0200696702
  B         0.5356409536       -4.6472127155        0.0073560142
  N        -1.9710307890       -1.7145161120        0.2656276548
  B        -0.7739199653       -2.5185870569        0.3489490708
  H         0.6876246530       -1.9426907351       -2.0581897182
  H        -1.5365819188        0.7340171405        2.2476616185
  H         0.8833358396       -1.0348649643        0.7936941999
  O         0.3485056158        0.1954202200       -0.4064434922
  H         0.4814710804       -1.9917721195        1.9740607731
  H         0.5656256262        2.3994905845       -0.7147980349
  O         0.9257515049        0.1413880755        0.1695236129
  H         1.6221796966        1.6971967457       -1.5570090014
  H         0.4522281403       -1.2480420296       -2.0667869346
  H        -0.2158737623        0.2557666390        1.4756547888
      59
 i =      80, E =     -354.3965233066
  N        -1.1674514328        0.6298176769        1.2998808250
  N        -2.0407189808        2.6400892934       -0.0010444435
  B        -0.8691322669        1.8987736509        0.3729577671
  N        -3.2361093643        4.8198725308       -0.1621345501
  B        -1.9933655512        4.0890940525       -0.0650211108
  N         1.8237905672       -3.9467201300        0.0777766314
  B         3.0755046778       -4.6677059569       -0.0634899075
  N         0.5631215350       -2.0292274000        0.9567661317
  B         1.9050276610       -2.5766614035        0.4106899962
  N         2.3498679856        0.7946182500        0.3573127372
  B         3.2752894703       -0.2294038781        0.1948584597
  N         0.4418413740        2.6490210803        0.2806571079
  B         2.1685831984        1.8894303748       -0.4878486463
  N        -0.7393987452        4.8315068233        0.0311529822
  B         0.5132326412        4.1156041295        0.1210705883
  N         4.3104036106       -3.9136640668       -0.0241358325
  B         5.5647996843       -4.6452791090       -0.0226639740
  N         3.0742194058       -1.7189276084        0.2582657317
  B         4.3360564410       -2.4631345754        0.0330848633
  N         4.4941596064        0.4632356738       -0.0983812736
  B         5.6823109184       -0.2951793303       -0.1347477173
  N         3.2791716958        2.7537674087       -0.3771955593
  B         4.4572305647        1.9455666023       -0.1742659947
  N         1.8007953437        4.7959065776       -0.0681284980
  B         3.1195804034        4.1385053277       -0.1738252305
  N         6.8327269402       -3.9378180190       -0.0331608735
  B         8.0861125436       -4.6685006461       -0.0686158778
  N         5.6010148337       -1.7525086996       -0.0739450921
  B         6.8465744464       -2.4889588130       -0.0824680414
  N        -5.6929194369        0.4471986843       -0.2161502174
  B        -4.4760849842       -0.2965518588       -0.1683306948
  N        -6.9300090045        2.6688486943       -0.0914162846
  B        -5.7170313675        1.9075821843       -0.1641265312
  N        -8.2361970669        4.8635330693       -0.0775703086
  B        -6.9887753528        4.1171032190       -0.0915243697
  N        -3.2474970607       -3.9188219843       -0.0711634901
  B        -1.9866120500       -4.6328490728       -0.0588540692
  N        -4.4906108940       -1.7504105663       -0.1014310697
  B        -3.2458410611       -2.4705622626       -0.0064688481
  N        -3.2369060265        0.4516301794       -0.0650068297
  B        -2.0881094652       -0.2525032116        0.4050826502
  N        -4.4944342317        2.6526051137       -0.1870688938
  B        -3.2722621556        1.9169109644       -0.1077359285
  N        -5.7411365880        4.8471221857       -0.0917105333
  B        -4.4951954101        4.1018183814       -0.1548530619
  N        -0.7243203323       -3.9035280477        0.0222767029
  B         0.5380361718       -4.6468632405        0.0082185610
  N        -1.9685090500       -1.7135751158        0.2678008797
  B        -0.7727218860       -2.5191133030        0.3525147376
  H         0.6876633413       -1.9419683508       -2.0608264620
  H        -1.5388170852        0.7415546489        2.2514953417
  H         0.8778062822       -1.0317131679        0.8089248750
  O         0.3484484081        0.1954996358       -0.4056526468
  H         0.4871852724       -2.0065766057        1.9796867768
  H         0.5624702157        2.4062807592       -0.7223013470
  O         0.9254914331        0.1414383374        0.1687945556
  H         1.6221162510        1.6988103771       -1.5616505851
  H         0.4514685393       -1.2477173296       -2.0682518026
  H        -0.2176109847        0.2546848174        1.4833327971
      59
 i =      81, E =     -354.3889067930
  N        -1.1665435559        0.6328413784        1.3065947422
  N        -2.0373492293        2.6405451457       -0.0000100991
  B        -0.8647008965        1.8962137977        0.3699308074
  N        -3.2326796740        4.8210524863       -0.1614275380
  B        -1.9899743738        4.0894564701       -0.0631964568
  N         1.8264161201       -3.9451270937        0.0784758614
  B         3.0786511974       -4.6662814285       -0.0629018272
  N         0.5658499782       -2.0289237149        0.9631863677
  B         1.9075215522       -2.5740502446        0.4099329539
  N         2.3493461181        0.7946730975        0.3489146724
  B         3.2767750343       -0.2275910889        0.1921318621
  N         0.4485953819        2.6484216532        0.2733371703
  B         2.1647258343        1.8930562373       -0.4921845006
  N        -0.7356782628        4.8321209858        0.0339600904
  B         0.5174029747        4.1170007884        0.1212863258
  N         4.3136712759       -3.9121146091       -0.0244138074
  B         5.5678936439       -4.6443866594       -0.0223744814
  N         3.0768611680       -1.7173095937        0.2581135993
  B         4.3390619176       -2.4614374774        0.0326863745
  N         4.4961552114        0.4650019798       -0.0996671765
  B         5.6844014835       -0.2933976931       -0.1366802796
  N         3.2798626666        2.7544362764       -0.3827256712
  B         4.4583608254        1.9471088743       -0.1776058389
  N         1.8037188258        4.7975291154       -0.0680608958
  B         3.1219341705        4.1388124513       -0.1757875346
  N         6.8354071755       -3.9365686566       -0.0342398488
  B         8.0888174848       -4.6669100734       -0.0686895965
  N         5.6040499996       -1.7508885956       -0.0746384671
  B         6.8494148738       -2.4875907810       -0.0831599446
  N        -5.6906720476        0.4484751362       -0.2199701268
  B        -4.4736248112       -0.2951511373       -0.1682039216
  N        -6.9281929225        2.6701165247       -0.0929202614
  B        -5.7149493238        1.9088597580       -0.1657113667
  N        -8.2340025469        4.8640065887       -0.0781534386
  B        -6.9861816517        4.1181464796       -0.0919995472
  N        -3.2449034379       -3.9173900928       -0.0709528499
  B        -1.9845664962       -4.6324607292       -0.0582917660
  N        -4.4878115654       -1.7491806497       -0.1010489597
  B        -3.2429311499       -2.4689858799       -0.0054885549
  N        -3.2345787806        0.4526236618       -0.0624205566
  B        -2.0852369845       -0.2502187564        0.4089210838
  N        -4.4919530015        2.6535563637       -0.1868502209
  B        -3.2694580655        1.9179552610       -0.1062031387
  N        -5.7380348127        4.8478789009       -0.0915475975
  B        -4.4918886806        4.1026658645       -0.1548430214
  N        -0.7218674423       -3.9035069546        0.0254178079
  B         0.5411262405       -4.6463213675        0.0094258534
  N        -1.9653570342       -1.7122491309        0.2706067576
  B        -0.7711581432       -2.5194525642        0.3569767697
  H         0.6875248042       -1.9405881470       -2.0641468821
  H        -1.5413911795        0.7512056839        2.2562375736
  H         0.8704468031       -1.0274966724        0.8296656531
  O         0.3483636251        0.1956170875       -0.4044808643
  H         0.4946051797       -2.0258239363        1.9868746317
  H         0.5579759772        2.4151764294       -0.7322119683
  O         0.9251059536        0.1415127525        0.1677143577
  H         1.6222152041        1.7006899445       -1.5678387556
  H         0.4502631532       -1.2467583475       -2.0702309793
  H        -0.2202528672        0.2530885436        1.4930145657
      59
 i =      82, E =     -354.3861586239
  N        -1.1664677473        0.6335211052        1.3076937649
  N        -2.0365354415        2.6406292826        0.0001282844
  B        -0.8637085677        1.8955144733        0.3690637536
  N        -3.2319648666        4.8213329187       -0.1612182458
  B        -1.9892714562        4.0895219501       -0.0627844310
  N         1.8269046217       -3.9447022806        0.0786585147
  B         3.0792661439       -4.6659196090       -0.0627650074
  N         0.5663893868       -2.0287090663        0.9647719186
  B         1.9080027330       -2.5732999520        0.4095683517
  N         2.3492917241        0.7946909592        0.3471386708
  B         3.2770608127       -0.2271999609        0.1914500939
  N         0.4502325647        2.6482164281        0.2716603547
  B         2.1636448061        1.8939532513       -0.4930520985
  N        -0.7348905171        4.8322475515        0.0345998185
  B         0.5183157512        4.1172898706        0.1213001023
  N         4.3143229142       -3.9117635058       -0.0244297686
  B         5.5685184306       -4.6441774523       -0.0222632508
  N         3.0774016153       -1.7169380620        0.2579511913
  B         4.3396662214       -2.4610765739        0.0325986098
  N         4.4965738688        0.4653669495       -0.0999631180
  B         5.6848331236       -0.2930072778       -0.1371713245
  N         3.2799452586        2.7546162079       -0.3841870292
  B         4.4585034834        1.9474146251       -0.1784734651
  N         1.8043628354        4.7978914090       -0.0680187495
  B         3.1224715375        4.1388743873       -0.1762435825
  N         6.8359821701       -3.9362905803       -0.0344859824
  B         8.0894253784       -4.6665609533       -0.0687322462
  N         5.6046417824       -1.7505359872       -0.0747901051
  B         6.8499841026       -2.4872750820       -0.0833283129
  N        -5.6902100651        0.4487496582       -0.2209100370
  B        -4.4731312478       -0.2948403901       -0.1683086881
  N        -6.9278521742        2.6703480487       -0.0932267850
  B        -5.7145058549        1.9091462483       -0.1661347363
  N        -8.2334959693        4.8641063802       -0.0782377747
  B        -6.9856042271        4.1183306525       -0.0921352734
  N        -3.2442899452       -3.9170740437       -0.0708956379
  B        -1.9840463890       -4.6323552829       -0.0580192016
  N        -4.4871897710       -1.7489101910       -0.1010052959
  B        -3.2423134576       -2.4686526238       -0.0052618602
  N        -3.2341905717        0.4528765033       -0.0618021811
  B        -2.0847770972       -0.2496940570        0.4096357114
  N        -4.4913858992        2.6537881495       -0.1867721905
  B        -3.2688106895        1.9182088395       -0.1060095839
  N        -5.7373503551        4.8480795247       -0.0914713595
  B        -4.4911748810        4.1028878485       -0.1547583685
  N        -0.7213176682       -3.9033614874        0.0263400658
  B         0.5417750184       -4.6461416151        0.0097672768
  N        -1.9647459055       -1.7118741617        0.2712184170
  B        -0.7708112852       -2.5192887458        0.3578597236
  H         0.6873347824       -1.9399032873       -2.0647890095
  H        -1.5417235410        0.7532080329        2.2570845259
  H         0.8686872786       -1.0264995255        0.8349293179
  O         0.3483362828        0.1956547515       -0.4041032024
  H         0.4962093168       -2.0300527700        1.9883707671
  H         0.5566532483        2.4171895372       -0.7344780555
  O         0.9249815963        0.1415366864        0.1673662432
  H         1.6223707865        1.7009275760       -1.5693072835
  H         0.4498320008       -1.2461312044       -2.0707350397
  H        -0.2211083179        0.2525778857        1.4949072344
      59
 i =      83, E =     -354.3084376086
  N        -1.1648327214        0.6504190020        1.3347722922
  N        -2.0165045962        2.6428650100        0.0028784177
  B        -0.8388072523        1.8776869148        0.3468155860
  N        -3.2142445202        4.8284938674       -0.1558056563
  B        -1.9717395198        4.0911818354       -0.0524777602
  N         1.8390350196       -3.9336476612        0.0830661100
  B         3.0941841889       -4.6569009523       -0.0591466343
  N         0.5801714351       -2.0230357154        1.0024592298
  B         1.9193876524       -2.5544856919        0.4004811119
  N         2.3477291198        0.7963764858        0.3041885238
  B         3.2842492168       -0.2172358609        0.1742182018
  N         0.4914060168        2.6430042749        0.2298271196
  B         2.1360412127        1.9160343333       -0.5140300182
  N        -0.7152240803        4.8352828925        0.0507038318
  B         0.5412563266        4.1247026391        0.1217077087
  N         4.3304291546       -3.9031685094       -0.0246603416
  B         5.5841480220       -4.6390889604       -0.0193800029
  N         3.0904506061       -1.7073059304        0.2534542176
  B         4.3546076035       -2.4520219406        0.0302857000
  N         4.5068134823        0.4745261441       -0.1077365897
  B         5.6953647201       -0.2833237277       -0.1495639732
  N         3.2816408104        2.7590105897       -0.4212149574
  B         4.4618766778        1.9551901554       -0.2005076297
  N         1.8203610473        4.8069983864       -0.0668906673
  B         3.1357723433        4.1404255846       -0.1878090427
  N         6.8501494601       -3.9293250411       -0.0406751029
  B         8.1044929619       -4.6577748148       -0.0697426087
  N         5.6194174306       -1.7418050169       -0.0786021860
  B         6.8641814548       -2.4794259736       -0.0875830112
  N        -5.6789317232        0.4555767526       -0.2448247146
  B        -4.4612172868       -0.2871906456       -0.1711285949
  N        -6.9195308538        2.6760414092       -0.1011326433
  B        -5.7034715765        1.9162729221       -0.1767284812
  N        -8.2207261254        4.8667899371       -0.0801960755
  B        -6.9712009192        4.1230311628       -0.0953237102
  N        -3.2290803598       -3.9092491596       -0.0693564370
  B        -1.9711384340       -4.6295471895       -0.0507696411
  N        -4.4722373866       -1.7422152550       -0.1002086975
  B        -3.2270839854       -2.4603815561        0.0003212302
  N        -3.2249865076        0.4594229109       -0.0469493770
  B        -2.0738031525       -0.2362900157        0.4270219789
  N        -4.4775872932        2.6597079409       -0.1849021209
  B        -3.2527123785        1.9247311508       -0.1012532996
  N        -5.7206384220        4.8532869522       -0.0894424572
  B        -4.4735296569        4.1083209807       -0.1525123267
  N        -0.7078054668       -3.8993836178        0.0501590919
  B         0.5576993076       -4.6415784154        0.0187232774
  N        -1.9495946737       -1.7024581259        0.2862458953
  B        -0.7625414299       -2.5148996204        0.3801345123
  H         0.6818607468       -1.9210219951       -2.0803419726
  H        -1.5495992205        0.8027138920        2.2771568311
  H         0.8241919107       -1.0006360065        0.9679646090
  O         0.3476169672        0.1966447653       -0.3941686663
  H         0.5357924308       -2.1358131068        2.0274949345
  H         0.5223620133        2.4676454217       -0.7914762338
  O         0.9217098631        0.1421660773        0.1582090823
  H         1.6265106510        1.7061481281       -1.6060208328
  H         0.4385020377       -1.2289382289       -2.0836419136
  H        -0.2429727084        0.2390069693        1.5409704000
      59
 i =      84, E =     -354.3008010351
  N        -1.1650510198        0.6510716991        1.3341026440
  N        -2.0154220545        2.6429766878        0.0024470756
  B        -0.8385657314        1.8770780050        0.3459562160
  N        -3.2140551321        4.8284917708       -0.1554837498
  B        -1.9713130129        4.0913576207       -0.0521770758
  N         1.8390328375       -3.9329923468        0.0829573483
  B         3.0942782088       -4.6565727850       -0.0588970185
  N         0.5805978005       -2.0214480280        1.0042925747
  B         1.9192339774       -2.5535171059        0.4004717759
  N         2.3479681339        0.7973179092        0.3049594488
  B         3.2840275584       -0.2163572244        0.1736752614
  N         0.4911554638        2.6430942289        0.2285468625
  B         2.1346433711        1.9164366947       -0.5141555448
  N        -0.7148029337        4.8353351748        0.0513084138
  B         0.5420179812        4.1249088734        0.1218891485
  N         4.3305267735       -3.9032395125       -0.0245064129
  B         5.5845044373       -4.6390260362       -0.0192037366
  N         3.0904542259       -1.7067802681        0.2530093438
  B         4.3547811396       -2.4517289472        0.0301308006
  N         4.5069608809        0.4748419132       -0.1084396857
  B         5.6954205402       -0.2831073494       -0.1500501021
  N         3.2813316021        2.7593023476       -0.4207722299
  B         4.4617031978        1.9555215019       -0.2014892077
  N         1.8210110957        4.8075408421       -0.0667707171
  B         3.1361205912        4.1403489469       -0.1883541680
  N         6.8506399746       -3.9290430455       -0.0409141382
  B         8.1047653169       -4.6574735627       -0.0697214574
  N         5.6195763606       -1.7416983143       -0.0787127732
  B         6.8644025889       -2.4792635475       -0.0877735940
  N        -5.6788839879        0.4556960412       -0.2449716738
  B        -4.4613082779       -0.2870233851       -0.1714405341
  N        -6.9193827723        2.6762156872       -0.1016637351
  B        -5.7033363951        1.9164122948       -0.1771021832
  N        -8.2205667051        4.8670244283       -0.0801009156
  B        -6.9708956965        4.1232098715       -0.0952336902
  N        -3.2286544976       -3.9088435013       -0.0692297622
  B        -1.9708061902       -4.6293116167       -0.0501504790
  N        -4.4718848945       -1.7420001199       -0.1004732493
  B        -3.2269310486       -2.4601693163        0.0003970048
  N        -3.2251547471        0.4598041491       -0.0467450303
  B        -2.0739726988       -0.2356797762        0.4270859014
  N        -4.4771184957        2.6599866612       -0.1849354398
  B        -3.2525100038        1.9250501162       -0.1012187643
  N        -5.7202119717        4.8536164937       -0.0892817397
  B        -4.4733085766        4.1085393759       -0.1523695998
  N        -0.7075747622       -3.8990565926        0.0519783148
  B         0.5577750034       -4.6412310721        0.0193265648
  N        -1.9493395417       -1.7018193756        0.2868253213
  B        -0.7624663868       -2.5145441520        0.3810867487
  H         0.6810523559       -1.9188060801       -2.0804447851
  H        -1.5495699622        0.8036651125        2.2767897669
  H         0.8225862856       -1.0005502892        0.9729559998
  O         0.3475572110        0.1967256588       -0.3933448469
  H         0.5366243476       -2.1381837573        2.0261332705
  H         0.5200138033        2.4693951751       -0.7917632700
  O         0.9214378064        0.1422179536        0.1574499163
  H         1.6268081094        1.7055841081       -1.6069069175
  H         0.4376639044       -1.2269531641       -2.0843699546
  H        -0.2438250329        0.2378318118        1.5414018552
      59
 i =      85, E =     -354.2844544218
  N        -1.1653010601        0.6522111645        1.3333698155
  N        -2.0140554548        2.6432048417        0.0014949294
  B        -0.8380880382        1.8757686187        0.3442561337
  N        -3.2136014054        4.8287588567       -0.1548082896
  B        -1.9704693680        4.0915715133       -0.0515818298
  N         1.8389264231       -3.9315333743        0.0828874038
  B         3.0943805354       -4.6560890174       -0.0584120179
  N         0.5812732032       -2.0193277240        1.0056276827
  B         1.9191287099       -2.5515422825        0.4003546765
  N         2.3482994116        0.7995625832        0.3064251729
  B         3.2837421350       -0.2146985626        0.1726519812
  N         0.4912397646        2.6432903852        0.2266319439
  B         2.1322447304        1.9173636579       -0.5141244562
  N        -0.7137965663        4.8355925761        0.0525577973
  B         0.5433712212        4.1255354060        0.1222618261
  N         4.3308713145       -3.9030977001       -0.0241705989
  B         5.5851942662       -4.6388778626       -0.0188257029
  N         3.0904503295       -1.7056187270        0.2521173932
  B         4.3549870302       -2.4512721444        0.0298055820
  N         4.5071067275        0.4754747379       -0.1100065109
  B         5.6954515630       -0.2827076891       -0.1510133908
  N         3.2804152648        2.7595822349       -0.4202143563
  B         4.4614538276        1.9561548688       -0.2033508854
  N         1.8221055955        4.8083869964       -0.0665344509
  B         3.1367947834        4.1405978670       -0.1892290907
  N         6.8513861597       -3.9285598487       -0.0413877529
  B         8.1055058580       -4.6567853572       -0.0696934739
  N         5.6198952798       -1.7414129730       -0.0789546086
  B         6.8649028079       -2.4788569902       -0.0881786771
  N        -5.6788415426        0.4559902344       -0.2453408689
  B        -4.4613213582       -0.2866154648       -0.1720126554
  N        -6.9191796186        2.6766037419       -0.1028045583
  B        -5.7029241382        1.9167896550       -0.1778271923
  N        -8.2200680830        4.8674590697       -0.0799650758
  B        -6.9703117219        4.1236444725       -0.0950833939
  N        -3.2278511102       -3.9081064823       -0.0689752520
  B        -1.9702648451       -4.6288696907       -0.0488375005
  N        -4.4713670329       -1.7415979810       -0.1010394092
  B        -3.2264600438       -2.4596057540        0.0005769612
  N        -3.2256122051        0.4605172378       -0.0464357123
  B        -2.0743264207       -0.2344095457        0.4270792487
  N        -4.4765483281        2.6604946277       -0.1850001422
  B        -3.2517116544        1.9258106941       -0.1011903271
  N        -5.7195746541        4.8543023776       -0.0889202795
  B        -4.4727717330        4.1089454810       -0.1520913198
  N        -0.7071034192       -3.8983655039        0.0557751886
  B         0.5581097083       -4.6405916733        0.0205807362
  N        -1.9488244648       -1.7007393986        0.2879376507
  B        -0.7624579772       -2.5134754737        0.3831126260
  H         0.6794135804       -1.9142794530       -2.0806462071
  H        -1.5494946402        0.8055605127        2.2759216544
  H         0.8195683372       -0.9992751705        0.9830602520
  O         0.3474314376        0.1968957946       -0.3916110329
  H         0.5380955445       -2.1432830476        2.0255953236
  H         0.5151563185        2.4728550343       -0.7931416618
  O         0.9208651644        0.1423271032        0.1558521901
  H         1.6274171366        1.7044005210       -1.6085810435
  H         0.4358637104       -1.2226727298       -2.0858227456
  H        -0.2458365889        0.2356014934        1.5420916466
      59
 i =      86, E =     -354.2789057914
  N        -1.1654143160        0.6524622357        1.3333095733
  N        -2.0139106733        2.6432903100        0.0012038709
  B        -0.8379951150        1.8753753836        0.3437676911
  N        -3.2134357577        4.8289049874       -0.1545966610
  B        -1.9702489483        4.0916294917       -0.0514195501
  N         1.8389493938       -3.9311152298        0.0829390135
  B         3.0943682186       -4.6559099303       -0.0582615162
  N         0.5813871258       -2.0189739951        1.0057625584
  B         1.9191883166       -2.5509928302        0.4001557143
  N         2.3483633109        0.8002242708        0.3069235055
  B         3.2836487120       -0.2141809451        0.1724115020
  N         0.4915272383        2.6433137200        0.2262124663
  B         2.1316188707        1.9176809960       -0.5140178152
  N        -0.7135322073        4.8356990889        0.0529235686
  B         0.5436805495        4.1257629005        0.1223965548
  N         4.3309627682       -3.9029855548       -0.0240594537
  B         5.5853585797       -4.6387799630       -0.0187049109
  N         3.0904485779       -1.7052144571        0.2518676128
  B         4.3549975059       -2.4511455714        0.0297037574
  N         4.5070619299        0.4756378111       -0.1105783667
  B         5.6954119931       -0.2825976177       -0.1512962617
  N         3.2801552472        2.7597298724       -0.4202255979
  B         4.4613699210        1.9563380190       -0.2038403548
  N         1.8223256099        4.8085895526       -0.0664651120
  B         3.1369577591        4.1407218254       -0.1893706750
  N         6.8515296417       -3.9284497813       -0.0415242513
  B         8.1057315566       -4.6565820005       -0.0696918495
  N         5.6199472175       -1.7413115676       -0.0790349726
  B         6.8650086221       -2.4787282168       -0.0883123154
  N        -5.6788514991        0.4560907253       -0.2454889275
  B        -4.4613408563       -0.2864682927       -0.1721649095
  N        -6.9191626764        2.6767450640       -0.1031821527
  B        -5.7028411227        1.9169214120       -0.1780238244
  N        -8.2198995688        4.8675807393       -0.0799521879
  B        -6.9701686565        4.1237747227       -0.0950616614
  N        -3.2276563945       -3.9079042158       -0.0688971061
  B        -1.9701109041       -4.6287443876       -0.0483978388
  N        -4.4712560981       -1.7414853685       -0.1012285550
  B        -3.2262956825       -2.4593994308        0.0006339889
  N        -3.2257451922        0.4607362740       -0.0464265362
  B        -2.0744304173       -0.2340353608        0.4269785178
  N        -4.4764433284        2.6606340274       -0.1850122053
  B        -3.2515458888        1.9260367680       -0.1012623569
  N        -5.7194416255        4.8544866585       -0.0887860866
  B        -4.4726454123        4.1090624592       -0.1520085208
  N        -0.7070364201       -3.8981633847        0.0569600715
  B         0.5582216661       -4.6403838947        0.0209890506
  N        -1.9487606885       -1.7004463070        0.2882167226
  B        -0.7625434845       -2.5131479573        0.3836418255
  H         0.6788759561       -1.9127927390       -2.0806791767
  H        -1.5494826813        0.8060799463        2.2756972544
  H         0.8187480217       -0.9984625045        0.9860467110
  O         0.3473894782        0.1969524573       -0.3910327191
  H         0.5384534115       -2.1447786142        2.0258129176
  H         0.5136723268        2.4738568009       -0.7936833367
  O         0.9206741060        0.1423634874        0.1553192821
  H         1.6276095408        1.7040015816       -1.6089394754
  H         0.4352595973       -1.2212143418       -2.0862543921
  H        -0.2465324261        0.2349464994        1.5421607218
      59
 i =      87, E =     -354.2497101812
  N        -1.1660821293        0.6538880482        1.3326539911
  N        -2.0126999839        2.6437112125       -0.0002700480
  B        -0.8375285578        1.8733600252        0.3412028862
  N        -3.2126946750        4.8295676021       -0.1535066667
  B        -1.9691193941        4.0919750251       -0.0505605710
  N         1.8389769966       -3.9289902784        0.0831067382
  B         3.0944098044       -4.6550035893       -0.0574729980
  N         0.5821496683       -2.0163225479        1.0073253331
  B         1.9193315938       -2.5480306403        0.3992663872
  N         2.3487351833        0.8037054446        0.3095398027
  B         3.2831251703       -0.2115182232        0.1711066450
  N         0.4926523595        2.6434294990        0.2236749611
  B         2.1281824385        1.9192931789       -0.5135199288
  N        -0.7121879041        4.8361948184        0.0548246008
  B         0.5454019824        4.1268535736        0.1230969652
  N         4.3313884720       -3.9025009639       -0.0234912905
  B         5.5862165556       -4.6383334071       -0.0180842811
  N         3.0904379850       -1.7031717242        0.2505414501
  B         4.3551133147       -2.4504056118        0.0291801361
  N         4.5069355442        0.4765396676       -0.1134974071
  B         5.6952438143       -0.2819999625       -0.1527972233
  N         3.2788564330        2.7604690180       -0.4201066199
  B         4.4608836244        1.9573290075       -0.2064923404
  N         1.8235998688        4.8097653798       -0.0660862145
  B         3.1378190282        4.1412794563       -0.1902268577
  N         6.8523963274       -3.9277987105       -0.0422433731
  B         8.1068132878       -4.6555494089       -0.0696752033
  N         5.6202365216       -1.7408113298       -0.0794462739
  B         6.8655702004       -2.4780884390       -0.0890000717
  N        -5.6789314537        0.4566023077       -0.2462150381
  B        -4.4614595798       -0.2857503772       -0.1729964816
  N        -6.9190362403        2.6774274654       -0.1051091527
  B        -5.7024223483        1.9175767246       -0.1790780225
  N        -8.2191061903        4.8682524729       -0.0798364767
  B        -6.9694140240        4.1244465535       -0.0949343674
  N        -3.2265811729       -3.9068165500       -0.0684821564
  B        -1.9693411867       -4.6280997911       -0.0461430619
  N        -4.4706353700       -1.7408733455       -0.1021991342
  B        -3.2255631367       -2.4584085991        0.0009051155
  N        -3.2264590808        0.4618663652       -0.0463580480
  B        -2.0749784637       -0.2320473693        0.4265310952
  N        -4.4758634991        2.6614074346       -0.1850869110
  B        -3.2507315566        1.9271675005       -0.1015989979
  N        -5.7186633648        4.8555141750       -0.0881013241
  B        -4.4719438343        4.1097041428       -0.1515695747
  N        -0.7066148387       -3.8971441445        0.0630698656
  B         0.5587534392       -4.6393198190        0.0231141055
  N        -1.9483555651       -1.6988689430        0.2896875999
  B        -0.7629161047       -2.5115145841        0.3864415307
  H         0.6760678611       -1.9050603639       -2.0808299391
  H        -1.5494425358        0.8087938117        2.2746175594
  H         0.8143008522       -0.9950195939        1.0016542860
  O         0.3471721168        0.1972460275       -0.3880368445
  H         0.5404113449       -2.1524696852        2.0260656614
  H         0.5059608013        2.4791400710       -0.7961262224
  O         0.9196843774        0.1425519807        0.1525586195
  H         1.6286125928        1.7019300033       -1.6108825994
  H         0.4321417680       -1.2136711762       -2.0885341894
  H        -0.2500198751        0.2314439921        1.5426393514
      59
 i =      88, E =     -354.2301745244
  N        -1.1666842618        0.6546301655        1.3323441566
  N        -2.0122156254        2.6439851908       -0.0011063219
  B        -0.8374301954        1.8721988120        0.3397452978
  N        -3.2123281399        4.8300356381       -0.1528513302
  B        -1.9685927129        4.0922020108       -0.0500787983
  N         1.8390038493       -3.9277731312        0.0832967964
  B         3.0944331670       -4.6544290567       -0.0569856484
  N         0.5825520681       -2.0145364169        1.0083796209
  B         1.9194292380       -2.5462631119        0.3984985187
  N         2.3489429542        0.8058134838        0.3113004142
  B         3.2827401866       -0.2098878613        0.1704555761
  N         0.4935672317        2.6433990192        0.2221983309
  B         2.1262008054        1.9203153367       -0.5129816845
  N        -0.7115439540        4.8364998334        0.0559128832
  B         0.5462773924        4.1274923387        0.1235801071
  N         4.3315504705       -3.9021138071       -0.0231373600
  B         5.5865999274       -4.6380035097       -0.0177050038
  N         3.0904112651       -1.7018935551        0.2497642752
  B         4.3551050291       -2.4498964982        0.0288617238
  N         4.5067136401        0.4770586023       -0.1154888265
  B         5.6950402550       -0.2816354590       -0.1537176459
  N         3.2781583594        2.7610402512       -0.4203336421
  B         4.4605091111        1.9579469254       -0.2080134860
  N         1.8241870880        4.8104543952       -0.0658263780
  B         3.1382311951        4.1416565725       -0.1905352035
  N         6.8527964108       -3.9274182282       -0.0426653917
  B         8.1073528042       -4.6549611483       -0.0696724982
  N         5.6203000229       -1.7404999276       -0.0797038276
  B         6.8657930773       -2.4777136733       -0.0894349674
  N        -5.6790853044        0.4569199656       -0.2466924544
  B        -4.4616047318       -0.2853095541       -0.1734953214
  N        -6.9190617092        2.6778424600       -0.1063113782
  B        -5.7023203888        1.9179808041       -0.1796876687
  N        -8.2187003023        4.8686664585       -0.0797743938
  B        -6.9690494344        4.1248479950       -0.0949114507
  N        -3.2260317537       -3.9061967232       -0.0682175669
  B        -1.9689702633       -4.6277439468       -0.0447139504
  N        -4.4703807448       -1.7405084357       -0.1028178935
  B        -3.2252352363       -2.4578213399        0.0010325527
  N        -3.2269393807        0.4625370469       -0.0465793771
  B        -2.0753161373       -0.2308467185        0.4260463569
  N        -4.4757037752        2.6618911837       -0.1851325502
  B        -3.2504883002        1.9277844867       -0.1019906930
  N        -5.7182829430        4.8561391608       -0.0876355466
  B        -4.4715959112        4.1101230132       -0.1512970761
  N        -0.7064573480       -3.8966110019        0.0666372127
  B         0.5590092357       -4.6386776553        0.0244727277
  N        -1.9482808911       -1.6979632544        0.2903951532
  B        -0.7632896615       -2.5105597087        0.3879653204
  H         0.6742259752       -1.9000296522       -2.0808016065
  H        -1.5494768250        0.8102381680        2.2741858726
  H         0.8116963277       -0.9927393905        1.0108540244
  O         0.3470304630        0.1974370898       -0.3860847243
  H         0.5414381469       -2.1567771943        2.0263199618
  H         0.5013098472        2.4822481856       -0.7974950696
  O         0.9190393250        0.1426747433        0.1507598002
  H         1.6292329854        1.7005687206       -1.6116858193
  H         0.4301319010       -1.2087221746       -2.0899200528
  H        -0.2522170157        0.2292945645        1.5426559820
      59
 i =      89, E =     -354.2181799305
  N        -1.1671145399        0.6550165248        1.3322003208
  N        -2.0120358774        2.6441474608       -0.0015558863
  B        -0.8374608754        1.8715603429        0.3389740254
  N        -3.2121717469        4.8303194766       -0.1524851357
  B        -1.9683738270        4.0923321168       -0.0498194501
  N         1.8389915154       -3.9270965981        0.0834348291
  B         3.0944353330       -4.6540935120       -0.0567024163
  N         0.5827525302       -2.0134277909        1.0089934522
  B         1.9194586790       -2.5452466624        0.3980079298
  N         2.3490762522        0.8070434545        0.3123951243
  B         3.2824918840       -0.2089548409        0.1701357800
  N         0.4941162126        2.6433500987        0.2213918551
  B         2.1251072066        1.9209102667       -0.5125660732
  N        -0.7112517733        4.8366656360        0.0564986424
  B         0.5467044039        4.1278395773        0.1238778144
  N         4.3316030747       -3.9018608291       -0.0229341910
  B         5.5867544686       -4.6378027531       -0.0174906157
  N         3.0903732034       -1.7011589210        0.2493293886
  B         4.3550639077       -2.4495769849        0.0286802671
  N         4.5065300586        0.4773472488       -0.1167269737
  B         5.6948741112       -0.2814248325       -0.1542555340
  N         3.2777769779        2.7614140266       -0.4205654013
  B         4.4602568481        1.9583033503       -0.2088644466
  N         1.8244451008        4.8108372446       -0.0656530406
  B         3.1384146774        4.1418794726       -0.1906379683
  N         6.8529662432       -3.9272048706       -0.0429002983
  B         8.1075955141       -4.6546379158       -0.0696702312
  N         5.6202927071       -1.7403162508       -0.0798534302
  B         6.8658634470       -2.4775028361       -0.0896883471
  N        -5.6792191990        0.4571004041       -0.2469697154
  B        -4.4617329623       -0.2850602306       -0.1737904889
  N        -6.9191277498        2.6780809096       -0.1070038365
  B        -5.7023346784        1.9182077555       -0.1800291665
  N        -8.2185132230        4.8689049947       -0.0797274882
  B        -6.9688860136        4.1250762324       -0.0949195865
  N        -3.2257756672       -3.9058637137       -0.0680586442
  B        -1.9688138785       -4.6275553504       -0.0438848240
  N        -4.4703004676       -1.7403058596       -0.1031819616
  B        -3.2251220398       -2.4575047323        0.0010790233
  N        -3.2272450643        0.4629044434       -0.0468406073
  B        -2.0755199981       -0.2301527905        0.4256674025
  N        -4.4756984875        2.6621772500       -0.1851643115
  B        -3.2504446481        1.9281162207       -0.1022918494
  N        -5.7181122180        4.8564964887       -0.0873496277
  B        -4.4714450389        4.1103757811       -0.1511371493
  N        -0.7064002866       -3.8963156042        0.0685560452
  B         0.5591263923       -4.6383242093        0.0252713379
  N        -1.9482982638       -1.6974765597        0.2907017401
  B        -0.7635530837       -2.5100265381        0.3887694087
  H         0.6731070604       -1.8969980024       -2.0807218026
  H        -1.5495207204        0.8109471135        2.2740399825
  H         0.8102521782       -0.9914058065        1.0159666199
  O         0.3469449532        0.1975522973       -0.3849064596
  H         0.5419493517       -2.1590365774        2.0264915029
  H         0.4986753069        2.4839689579       -0.7982174230
  O         0.9186499119        0.1427488107        0.1496740831
  H         1.6295868381        1.6997442270       -1.6119750370
  H         0.4289325869       -1.2057251771       -2.0907114825
  H        -0.2535050529        0.2280585740        1.5425515158
      59
 i =      90, E =     -354.1948276580
  N        -1.1681124555        0.6555844510        1.3320478387
  N        -2.0120275759        2.6444389002       -0.0022525691
  B        -0.8377931681        1.8705333420        0.3378485730
  N        -3.2120785634        4.8308592031       -0.1518804339
  B        -1.9682485023        4.0925509459       -0.0494157749
  N         1.8388743667       -3.9259400403        0.0837608864
  B         3.0943669981       -4.6534844799       -0.0561943977
  N         0.5829786817       -2.0113082017        1.0100440886
  B         1.9193956655       -2.5434812224        0.3970604502
  N         2.3493884129        0.8092584340        0.3145966113
  B         3.2819776422       -0.2073155740        0.1697192121
  N         0.4950492086        2.6431877480        0.2201402650
  B         2.1233196446        1.9219648841       -0.5115116201
  N        -0.7109825121        4.8369198320        0.0573946029
  B         0.5472139112        4.1283840754        0.1244525614
  N         4.3315628131       -3.9013350090       -0.0225823887
  B         5.5868296192       -4.6374409943       -0.0171327018
  N         3.0902101072       -1.6998725085        0.2485995002
  B         4.3548790830       -2.4489524301        0.0283648420
  N         4.5060380348        0.4778178833       -0.1191973834
  B         5.6944393834       -0.2810517044       -0.1552395588
  N         3.2771341390        2.7621898367       -0.4212324554
  B         4.4596958649        1.9589346589       -0.2103214356
  N         1.8246570945        4.8114587883       -0.0652606437
  B         3.1385647246        4.1422940921       -0.1906184670
  N         6.8530597838       -3.9268476195       -0.0432888552
  B         8.1078042057       -4.6541183184       -0.0696541113
  N         5.6201353359       -1.7399720935       -0.0801189977
  B         6.8658055505       -2.4771500835       -0.0901375741
  N        -5.6796052706        0.4574072183       -0.2474489864
  B        -4.4621032008       -0.2846457252       -0.1743559234
  N        -6.9194128157        2.6784968274       -0.1082135942
  B        -5.7025774607        1.9185902620       -0.1806110315
  N        -8.2183333244        4.8693181730       -0.0795903048
  B        -6.9687545747        4.1254746747       -0.0949875939
  N        -3.2255374458       -3.9053590247       -0.0677567439
  B        -1.9687070098       -4.6272518351       -0.0424346141
  N        -4.4703801349       -1.7399764166       -0.1038448492
  B        -3.2251587404       -2.4570184547        0.0010657891
  N        -3.2278864250        0.4635034727       -0.0477407915
  B        -2.0759268035       -0.2289393474        0.4246805890
  N        -4.4759512813        2.6626944244       -0.1852469518
  B        -3.2506454841        1.9286367632       -0.1030452524
  N        -5.7179765865        4.8571037610       -0.0867951275
  B        -4.4713564119        4.1108440853       -0.1508448285
  N        -0.7063979263       -3.8958155012        0.0714542047
  B         0.5592121443       -4.6377439875        0.0267015478
  N        -1.9485050164       -1.6967084774        0.2909103851
  B        -0.7641519572       -2.5091236147        0.3899549416
  H         0.6709457364       -1.8912237061       -2.0803808794
  H        -1.5496638964        0.8117764828        2.2740820572
  H         0.8079084298       -0.9890001244        1.0243584050
  O         0.3467817765        0.1977717337       -0.3826584521
  H         0.5425993937       -2.1622673381        2.0268437011
  H         0.4941827947        2.4867664794       -0.7992770389
  O         0.9179067230        0.1428900271        0.1476027051
  H         1.6301823989        1.6981638378       -1.6119571579
  H         0.4266939732       -1.1999987255       -2.0920791073
  H        -0.2558527039        0.2258974310        1.5420270276
      59
 i =      91, E =     -354.1850614713
  N        -1.1686416115        0.6557145634        1.3320514370
  N        -2.0122539494        2.6445398250       -0.0024314643
  B        -0.8381392801        1.8702392021        0.3376537618
  N        -3.2122079975        4.8310692063       -0.1517069279
  B        -1.9684056598        4.0926087752       -0.0493131698
  N         1.8387320352       -3.9255567135        0.0839228271
  B         3.0942472901       -4.6532533117       -0.0560094869
  N         0.5829420657       -2.0105036063        1.0103177179
  B         1.9192620740       -2.5428896221        0.3967445108
  N         2.3495807260        0.8101156002        0.3156255148
  B         3.2817530436       -0.2067628368        0.1696504326
  N         0.4952298483        2.6431003391        0.2198771871
  B         2.1227864075        1.9223083756       -0.5109070396
  N        -0.7110690328        4.8369698301        0.0575954977
  B         0.5471981766        4.1285227636        0.1246790792
  N         4.3314402990       -3.9011197353       -0.0224693494
  B         5.5867020006       -4.6373354818       -0.0170340812
  N         3.0900490992       -1.6994297914        0.2483740064
  B         4.3547182562       -2.4487071939        0.0282587227
  N         4.5057502494        0.4779548962       -0.1202891310
  B         5.6941825088       -0.2809242215       -0.1556257397
  N         3.2768884183        2.7625367351       -0.4215858796
  B         4.4594063370        1.9591522265       -0.2108420523
  N         1.8245520949        4.8116267944       -0.0650425047
  B         3.1384787762        4.1424518548       -0.1905025996
  N         6.8529259850       -3.9267439425       -0.0434046546
  B         8.1076907470       -4.6539821452       -0.0696242834
  N         5.6199662427       -1.7398352733       -0.0802116192
  B         6.8656328245       -2.4770436648       -0.0902869611
  N        -5.6798533766        0.4575044323       -0.2475892199
  B        -4.4623521761       -0.2845255994       -0.1746154402
  N        -6.9196463049        2.6786364540       -0.1086132392
  B        -5.7028196683        1.9187091090       -0.1808106327
  N        -8.2183924089        4.8694647808       -0.0794782911
  B        -6.9688452393        4.1256070059       -0.0950318362
  N        -3.2256309800       -3.9052500059       -0.0676340316
  B        -1.9687996416       -4.6271528796       -0.0419799530
  N        -4.4705827079       -1.7398910629       -0.1040883222
  B        -3.2253557058       -2.4569064382        0.0009736090
  N        -3.2281927751        0.4636743155       -0.0484175189
  B        -2.0761185457       -0.2285090150        0.4240825971
  N        -4.4762246359        2.6628732389       -0.1853090318
  B        -3.2509080764        1.9287819310       -0.1034618220
  N        -5.7180757186        4.8572986003       -0.0865687981
  B        -4.4714786214        4.1110066286       -0.1507343934
  N        -0.7064794205       -3.8956140075        0.0720803552
  B         0.5591431791       -4.6375687369        0.0271766160
  N        -1.9486922325       -1.6965039459        0.2907045021
  B        -0.7644623785       -2.5088313626        0.3901760152
  H         0.6700425632       -1.8888828283       -2.0801016461
  H        -1.5497522455        0.8116958898        2.2743074705
  H         0.8072534090       -0.9881492573        1.0267841959
  O         0.3467150809        0.1978610975       -0.3817399758
  H         0.5426246359       -2.1627517066        2.0269791773
  H         0.4927472713        2.4875383467       -0.7994668248
  O         0.9176028939        0.1429476477        0.1467564410
  H         1.6303455314        1.6975143571       -1.6115715058
  H         0.4258166975       -1.1976585262       -2.0925270056
  H        -0.2567265365        0.2251614734        1.5416082455
      59
 i =      92, E =     -354.1737468820
  N        -1.1691968650        0.6559153730        1.3320066135
  N        -2.0124206731        2.6446564430       -0.0026900980
  B        -0.8384816042        1.8698435057        0.3373469782
  N        -3.2123173077        4.8313035741       -0.1514857341
  B        -1.9685093820        4.0926803727       -0.0491699698
  N         1.8385744473       -3.9250716678        0.0840788083
  B         3.0940969545       -4.6529849598       -0.0557894890
  N         0.5829296517       -2.0096141757        1.0106239338
  B         1.9191241529       -2.5421763863        0.3964446439
  N         2.3498131016        0.8111621064        0.3168347230
  B         3.2815047766       -0.2060842151        0.1694894204
  N         0.4953700626        2.6430396593        0.2195316178
  B         2.1220813688        1.9227033885       -0.5102932753
  N        -0.7110920179        4.8370395774        0.0578805244
  B         0.5472556858        4.1287111002        0.1249284623
  N         4.3313246956       -3.9009064944       -0.0223334617
  B         5.5866114127       -4.6372301602       -0.0169175392
  N         3.0898672050       -1.6988912869        0.2480890687
  B         4.3545494378       -2.4484490191        0.0281294923
  N         4.5054666862        0.4781311014       -0.1215271460
  B         5.6939253347       -0.2807725670       -0.1560952027
  N         3.2765485083        2.7629031544       -0.4218668334
  B         4.4590896938        1.9594143645       -0.2115240786
  N         1.8245099273        4.8118421315       -0.0647998611
  B         3.1384295069        4.1426423596       -0.1904618746
  N         6.8528222114       -3.9266180055       -0.0435525672
  B         8.1076197539       -4.6538070230       -0.0695785643
  N         5.6197983341       -1.7396804674       -0.0803224409
  B         6.8654796372       -2.4769142362       -0.0904587183
  N        -5.6801031584        0.4576259230       -0.2477503765
  B        -4.4626044604       -0.2843773435       -0.1749370239
  N        -6.9198755086        2.6788012381       -0.1090908001
  B        -5.7030308119        1.9188586922       -0.1810676154
  N        -8.2184205429        4.8696486669       -0.0793495180
  B        -6.9689166701        4.1257693914       -0.0950457967
  N        -3.2256809808       -3.9050907589       -0.0674951413
  B        -1.9688558928       -4.6270061038       -0.0414596327
  N        -4.4707587197       -1.7397814918       -0.1043741491
  B        -3.2255083097       -2.4567474305        0.0008826211
  N        -3.2285322919        0.4639024021       -0.0491122098
  B        -2.0763393740       -0.2279743892        0.4234561611
  N        -4.4764577294        2.6630779428       -0.1853869455
  B        -3.2511167055        1.9289826657       -0.1038797633
  N        -5.7181542864        4.8575417218       -0.0863183613
  B        -4.4715807784        4.1111851204       -0.1506051880
  N        -0.7065538490       -3.8953491412        0.0730097351
  B         0.5590852895       -4.6373326730        0.0277092923
  N        -1.9488509329       -1.6962097332        0.2905448202
  B        -0.7647979934       -2.5084544682        0.3905064771
  H         0.6690064527       -1.8861933792       -2.0798247907
  H        -1.5498269705        0.8117010735        2.2744648492
  H         0.8063916922       -0.9871724003        1.0299128201
  O         0.3466382739        0.1979640895       -0.3806821676
  H         0.5427284169       -2.1635463518        2.0270953818
  H         0.4909687423        2.4885358235       -0.7997431289
  O         0.9172530190        0.1430140281        0.1457817881
  H         1.6305296994        1.6967681776       -1.6113086548
  H         0.4247942932       -1.1949718877       -2.0930733996
  H        -0.2577590108        0.2242684698        1.5412382036
      59
 i =      93, E =     -354.0906282961
  N        -1.1730216457        0.6573620261        1.3316285132
  N        -2.0134817438        2.6454910930       -0.0045946342
  B        -0.8408404609        1.8669968240        0.3350340462
  N        -3.2130192053        4.8329452832       -0.1498757126
  B        -1.9691358686        4.0932209448       -0.0481232063
  N         1.8374849484       -3.9215484369        0.0851383988
  B         3.0930472114       -4.6511154301       -0.0542361898
  N         0.5828829166       -2.0032508219        1.0128970246
  B         1.9182137641       -2.5371229230        0.3943857390
  N         2.3514523253        0.8185786266        0.3253718799
  B         3.2797468416       -0.2011543200        0.1682382112
  N         0.4963263781        2.6426425699        0.2169624307
  B         2.1169836181        1.9254645328       -0.5060515088
  N        -0.7111750123        4.8375621708        0.0599715929
  B         0.5477592426        4.1300709469        0.1266944121
  N         4.3305125575       -3.8994404974       -0.0213614796
  B         5.5860329780       -4.6364809999       -0.0160883940
  N         3.0885963777       -1.6950580652        0.2460327530
  B         4.3533577749       -2.4466605102        0.0271997380
  N         4.5035067327        0.4793883752       -0.1303575192
  B         5.6921578716       -0.2796983124       -0.1594590825
  N         3.2740797943        2.7654700773       -0.4237002338
  B         4.4568768005        1.9612866480       -0.2164606248
  N         1.8243097715        4.8134020305       -0.0631169089
  B         3.1381560642        4.1440206523       -0.1902828081
  N         6.8521620573       -3.9257282360       -0.0446207087
  B         8.1072265137       -4.6525370696       -0.0692348824
  N         5.6186316920       -1.7386125195       -0.0811155638
  B         6.8644616082       -2.4759972245       -0.0916738664
  N        -5.6818042475        0.4584939325       -0.2489190818
  B        -4.4643215717       -0.2833056635       -0.1772475523
  N        -6.9214410022        2.6799761461       -0.1125323187
  B        -5.7044358893        1.9199387057       -0.1829189299
  N        -8.2185705810        4.8709845628       -0.0784794909
  B        -6.9693684812        4.1269331311       -0.0950747178
  N        -3.2259383849       -3.9038952119       -0.0665332754
  B        -1.9691815802       -4.6259328110       -0.0377658055
  N        -4.4719009005       -1.7389861856       -0.1064198102
  B        -3.2264689230       -2.4555526131        0.0002593882
  N        -3.2309030100        0.4655803729       -0.0539096303
  B        -2.0778994054       -0.2241667132        0.4190912156
  N        -4.4780027957        2.6645323583       -0.1859562047
  B        -3.2524876020        1.9304309166       -0.1067719437
  N        -5.7186585773        4.8592922855       -0.0845723256
  B        -4.4722478061        4.1124587645       -0.1496964761
  N        -0.7070634433       -3.8935269534        0.0798288487
  B         0.5586442801       -4.6355990247        0.0314583905
  N        -1.9499230792       -1.6939788309        0.2895005964
  B        -0.7671469876       -2.5056920568        0.3929513598
  H         0.6616555184       -1.8671325410       -2.0779435436
  H        -1.5503322565        0.8118865821        2.2754257975
  H         0.8001295736       -0.9803228035        1.0525358448
  O         0.3460938299        0.1986942380       -0.3731838213
  H         0.5435549536       -2.1695395373        2.0277926004
  H         0.4781777179        2.4957680650       -0.8016942417
  O         0.9147729576        0.1434845922        0.1388728814
  H         1.6317981883        1.6914883068       -1.6097247227
  H         0.4175372180       -1.1759816418       -2.0969970340
  H        -0.2651208783        0.2178840882        1.5387948078
      59
 i =      94, E =     -354.0681293670
  N        -1.1738154779        0.6577597241        1.3314388173
  N        -2.0135003196        2.6457150923       -0.0052421502
  B        -0.8414198707        1.8662333611        0.3342457586
  N        -3.2130611409        4.8332918512       -0.1493561049
  B        -1.9690921289        4.0934282780       -0.0477965194
  N         1.8371852101       -3.9205285154        0.0852893299
  B         3.0927929767       -4.6506919799       -0.0538612895
  N         0.5829645820       -2.0014474107        1.0136857928
  B         1.9181529261       -2.5357466141        0.3940109130
  N         2.3518820337        0.8202570098        0.3272066711
  B         3.2792742573       -0.1996283972        0.1677031689
  N         0.4965212213        2.6425881418        0.2160130040
  B         2.1154910717        1.9260052161       -0.5052054163
  N        -0.7110316990        4.8377388571        0.0606329868
  B         0.5480642896        4.1304957687        0.1271580426
  N         4.3303306971       -3.8991852364       -0.0211048539
  B         5.5859814009       -4.6362521715       -0.0158669630
  N         3.0883247119       -1.6940695596        0.2454399389
  B         4.3530224645       -2.4462723833        0.0269281454
  N         4.5031176915        0.4797210499       -0.1329077102
  B         5.6917722495       -0.2794410872       -0.1604289284
  N         3.2733370038        2.7660827468       -0.4238967635
  B         4.4563429885        1.9617662477       -0.2179235391
  N         1.8244287074        4.8138734004       -0.0627474198
  B         3.1382246966        4.1444044199       -0.1904436448
  N         6.8521571352       -3.9255174040       -0.0449202572
  B         8.1073399347       -4.6521453277       -0.0691077424
  N         5.6183851182       -1.7384058222       -0.0813395523
  B         6.8643248459       -2.4757595550       -0.0919848536
  N        -5.6820835581        0.4587281775       -0.2492916725
  B        -4.4646134323       -0.2829771741       -0.1779101807
  N        -6.9217107892        2.6803029492       -0.1136188318
  B        -5.7046338724        1.9202391495       -0.1834622579
  N        -8.2185038902        4.8714079122       -0.0783725079
  B        -6.9693848486        4.1272484045       -0.0949422499
  N        -3.2257814055       -3.9034297318       -0.0663461410
  B        -1.9691780761       -4.6256295336       -0.0368132515
  N        -4.4719802659       -1.7387420908       -0.1070329503
  B        -3.2264857556       -2.4550978112        0.0001209708
  N        -3.2314362311        0.4661212290       -0.0548315376
  B        -2.0782192684       -0.2230538616        0.4180575890
  N        -4.4781669026        2.6649282122       -0.1861541367
  B        -3.2526687581        1.9308551158       -0.1073988570
  N        -5.7186892262        4.8598231467       -0.0842008592
  B        -4.4723101835        4.1128126990       -0.1494944627
  N        -0.7072085179       -3.8930252602        0.0818337375
  B         0.5585366696       -4.6350547136        0.0323526028
  N        -1.9500825012       -1.6932071655        0.2893677630
  B        -0.7677244335       -2.5048744370        0.3937719286
  H         0.6597280827       -1.8622406843       -2.0776320619
  H        -1.5504539306        0.8122374097        2.2753633970
  H         0.7981963247       -0.9787018552        1.0592701864
  O         0.3459516762        0.1988849342       -0.3712259513
  H         0.5438882668       -2.1717767613        2.0277069366
  H         0.4744804893        2.4979498399       -0.8021139587
  O         0.9141254272        0.1436074727        0.1370689104
  H         1.6319972479        1.6902096542       -1.6098831051
  H         0.4156288799       -1.1711658820       -2.0980950229
  H        -0.2670562566        0.2161070671        1.5385550446
      59
 i =      95, E =     -353.9752632966
  N        -1.1778221483        0.6591283229        1.3311121840
  N        -2.0148095436        2.6465744575       -0.0071362664
  B        -0.8440551113        1.8634416688        0.3321176965
  N        -3.2139212559        4.8349581630       -0.1477382174
  B        -1.9699031417        4.0939619143       -0.0467755337
  N         1.8359720758       -3.9169852925        0.0863786295
  B         3.0916192643       -4.6488114237       -0.0523021817
  N         0.5828052248       -1.9949400706        1.0158792289
  B         1.9171634609       -2.5306565539        0.3919741517
  N         2.3536089165        0.8277626276        0.3359008661
  B         3.2775066995       -0.1947041614        0.1664612607
  N         0.4973498299        2.6421515386        0.2136162705
  B         2.1104507465        1.9287103942       -0.5007544377
  N        -0.7112876404        4.8382469385        0.0626379816
  B         0.5483891757        4.1318298827        0.1289780372
  N         4.3293824113       -3.8976906060       -0.0201393842
  B         5.5852449931       -4.6355037941       -0.0150559603
  N         3.0869632643       -1.6901990952        0.2433928520
  B         4.3516992785       -2.4444599068        0.0259803231
  N         4.5010250666        0.4809612852       -0.1422417674
  B         5.6898979893       -0.2783810920       -0.1639199057
  N         3.2707991423        2.7687194869       -0.4258535329
  B         4.4540224220        1.9636518590       -0.2229668427
  N         1.8240561227        4.8154098651       -0.0609814742
  B         3.1378132853        4.1458222171       -0.1901685575
  N         6.8513411095       -3.9246450140       -0.0459718650
  B         8.1067984103       -4.6508916112       -0.0687273840
  N         5.6170853019       -1.7373387199       -0.0821447854
  B         6.8631658676       -2.4748579076       -0.0932057995
  N        -5.6838992024        0.4595889667       -0.2504765302
  B        -4.4664266824       -0.2819127612       -0.1803252780
  N        -6.9234174034        2.6814824620       -0.1171610418
  B        -5.7061839494        1.9213145477       -0.1853479691
  N        -8.2187704519        4.8727558203       -0.0774793307
  B        -6.9699675482        4.1284238960       -0.0949700658
  N        -3.2261875849       -3.9022526816       -0.0653831821
  B        -1.9696484356       -4.6245453490       -0.0331556718
  N        -4.4732818129       -1.7379544476       -0.1091577632
  B        -3.2276003940       -2.4539115109       -0.0006171656
  N        -3.2338955618        0.4678020887       -0.0599921922
  B        -2.0797905646       -0.2191637456        0.4133603137
  N        -4.4799034636        2.6664102371       -0.1867883950
  B        -3.2542354869        1.9322883663       -0.1104802312
  N        -5.7193407367        4.8615892013       -0.0824304231
  B        -4.4731300250        4.1141075559       -0.1485889286
  N        -0.7078244777       -3.8911279183        0.0882561395
  B         0.5579727369       -4.6333080685        0.0360705118
  N        -1.9512623977       -1.6909798389        0.2880012389
  B        -0.7702151381       -2.5021004479        0.3960451906
  H         0.6521255237       -1.8426657026       -2.0756126455
  H        -1.5510316339        0.8120841264        2.2765032332
  H         0.7919880365       -0.9717747431        1.0817528647
  O         0.3453902023        0.1996375406       -0.3634934778
  H         0.5444861044       -2.1772859522        2.0284108107
  H         0.4616048448        2.5050837577       -0.8038906425
  O         0.9115677172        0.1440926403        0.1299443346
  H         1.6331638640        1.6848188481       -1.6079940824
  H         0.4081787744       -1.1516385525       -2.1020430621
  H        -0.2745331578        0.2096503342        1.5359424634
      59
 i =      96, E =     -353.9551695597
  N        -1.1786692876        0.6592880459        1.3311128937
  N        -2.0152309842        2.6467269445       -0.0074682609
  B        -0.8448174571        1.8630327951        0.3319505338
  N        -3.2142143511        4.8352574798       -0.1474352301
  B        -1.9702141644        4.0940731760       -0.0466157949
  N         1.8356258240       -3.9162954445        0.0865911675
  B         3.0912893228       -4.6484623008       -0.0520218139
  N         0.5826646218       -1.9936463659        1.0162891504
  B         1.9169164355       -2.5297299413        0.3916678600
  N         2.3540836528        0.8289477937        0.3375864125
  B         3.2771343809       -0.1937266904        0.1662353035
  N         0.4973224270        2.6420403110        0.2132633321
  B         2.1095861780        1.9290925734       -0.4997989004
  N        -0.7114950919        4.8383111102        0.0629066582
  B         0.5482851941        4.1320417195        0.1293531750
  N         4.3290883587       -3.8974212122       -0.0199796894
  B         5.5849688435       -4.6353710610       -0.0149306387
  N         3.0866296519       -1.6895322668        0.2430376441
  B         4.3513408693       -2.4441266624        0.0257921235
  N         4.5005567425        0.4811315295       -0.1442199754
  B         5.6894477046       -0.2781935083       -0.1646776305
  N         3.2702748731        2.7692635533       -0.4263069010
  B         4.4534925540        1.9639851631       -0.2239785305
  N         1.8238331083        4.8156621294       -0.0605732904
  B         3.1376160555        4.1460952233       -0.1900521502
  N         6.8510537528       -3.9245115935       -0.0461422882
  B         8.1065623042       -4.6506870719       -0.0686201498
  N         5.6167256207       -1.7371499526       -0.0823009872
  B         6.8628248189       -2.4747105903       -0.0934278811
  N        -5.6843055520        0.4597397813       -0.2506974788
  B        -4.4668437378       -0.2817271403       -0.1808624482
  N        -6.9238319116        2.6816998317       -0.1179186906
  B        -5.7066026466        1.9214984041       -0.1857269986
  N        -8.2189286195        4.8730288967       -0.0772918058
  B        -6.9701993971        4.1286359902       -0.0949710462
  N        -3.2263995635       -3.9020585818       -0.0652115227
  B        -1.9698562545       -4.6243384479       -0.0325592737
  N        -4.4736521889       -1.7378247901       -0.1096305662
  B        -3.2279329620       -2.4537031424       -0.0008607215
  N        -3.2344215448        0.4681215325       -0.0611756969
  B        -2.0800606371       -0.2184017487        0.4121954198
  N        -4.4803547269        2.6666882154       -0.1869730161
  B        -3.2547116062        1.9325220192       -0.1111988638
  N        -5.7195959542        4.8619215047       -0.0821000573
  B        -4.4734263356        4.1143591907       -0.1484335862
  N        -0.7080453330       -3.8907382546        0.0890314412
  B         0.5577451533       -4.6329706581        0.0366818542
  N        -1.9515834270       -1.6905822501        0.2874559256
  B        -0.7707894677       -2.5015973568        0.3962877205
  H         0.6505194544       -1.8386823294       -2.0751362533
  H        -1.5512127377        0.8117463471        2.2768537032
  H         0.7909410133       -0.9705212302        1.0856142751
  O         0.3452735996        0.1997934339       -0.3618880967
  H         0.5443755986       -2.1777741259        2.0284355642
  H         0.4592232365        2.5062702068       -0.8039502963
  O         0.9110364733        0.1441932743        0.1284652192
  H         1.6332440320        1.6837931528       -1.6074048432
  H         0.4066791346       -1.1476805665       -2.1027610277
  H        -0.2759740240        0.2084357692        1.5353372789
      59
 i =      97, E =     -353.1724968202
  N        -1.2057711353        0.6642018407        1.3311685635
  N        -2.0296013814        2.6517378939       -0.0178246989
  B        -0.8693510378        1.8501936142        0.3276766675
  N        -3.2242258899        4.8448719878       -0.1380771315
  B        -1.9806473361        4.0972430411       -0.0417748931
  N         1.8242244368       -3.8951618630        0.0931961217
  B         3.0802702651       -4.6375144003       -0.0432393704
  N         0.5776727623       -1.9534423041        1.0267584153
  B         1.9087512511       -2.5008896767        0.3826316203
  N         2.3684515790        0.8695026678        0.3912330363
  B         3.2667046587       -0.1657553760        0.1589570033
  N         0.4953518039        2.6386296270        0.2045342921
  B         2.0832588728        1.9398773562       -0.4686341706
  N        -0.7184480520        4.8402722046        0.0709774784
  B         0.5442705187        4.1385537061        0.1411083481
  N         4.3193990329       -3.8891677332       -0.0150971144
  B         5.5757310154       -4.6315225963       -0.0111999358
  N         3.0757565995       -1.6684632832        0.2320794980
  B         4.3396645005       -2.4339179544        0.0199014233
  N         4.4858846762        0.4868657878       -0.2058729091
  B         5.6754217197       -0.2726013540       -0.1887054296
  N         3.2531857041        2.7859512363       -0.4406151771
  B         4.4368190257        1.9742537032       -0.2561346238
  N         1.8163307051        4.8232354618       -0.0473569636
  B         3.1308980182        4.1548326650       -0.1863698117
  N         6.8414454934       -3.9204835923       -0.0513502745
  B         8.0984142413       -4.6444731310       -0.0650176922
  N         5.6050800803       -1.7312511876       -0.0872895711
  B         6.8515225373       -2.4701501925       -0.1003595511
  N        -5.6975184866        0.4644307267       -0.2575440829
  B        -4.4801366252       -0.2759614529       -0.1980651422
  N        -6.9375688784        2.6883086470       -0.1418139143
  B        -5.7198679131        1.9272165101       -0.1978516695
  N        -8.2244804453        4.8814633140       -0.0711388460
  B        -6.9780451333        4.1352908132       -0.0950694332
  N        -3.2336518981       -3.8961723589       -0.0598399951
  B        -1.9769482420       -4.6177067294       -0.0145971037
  N        -4.4857812098       -1.7339036727       -0.1247338001
  B        -3.2389764135       -2.4473315383       -0.0090749474
  N        -3.2511107285        0.4778834528       -0.0989750928
  B        -2.0885369679       -0.1941770606        0.3746484330
  N        -4.4953292710        2.6753928801       -0.1930917150
  B        -3.2698176983        1.9398017666       -0.1340590934
  N        -5.7282956376        4.8724025922       -0.0717351219
  B        -4.4832458927        4.1220037737       -0.1436098377
  N        -0.7153772274       -3.8783351965        0.1129304566
  B         0.5502377597       -4.6223744585        0.0551844520
  N        -1.9617349301       -1.6781453965        0.2689572338
  B        -0.7893473184       -2.4857512355        0.4028328864
  H         0.5995840634       -1.7131231039       -2.0598377066
  H        -1.5569893646        0.7994939707        2.2883394481
  H         0.7586758321       -0.9312757827        1.2050214754
  O         0.3415785234        0.2047320282       -0.3110161653
  H         0.5399401734       -2.1907968233        2.0305130229
  H         0.3848894281        2.5424946681       -0.8058423933
  O         0.8942013347        0.1473818317        0.0815946658
  H         1.6351006849        1.6514533828       -1.5881151604
  H         0.3591568673       -1.0222220510       -2.1252197570
  H        -0.3209472528        0.1702781164        1.5160654663
      59
 i =      98, E =     -353.1079206436
  N        -1.2077375099        0.6632262756        1.3306739653
  N        -2.0310332546        2.6515722587       -0.0185273148
  B        -0.8722830818        1.8504660937        0.3286622381
  N        -3.2255177366        4.8449687906       -0.1377535490
  B        -1.9822054607        4.0973984693       -0.0419380182
  N         1.8225864434       -3.8942539192        0.0934273121
  B         3.0787800854       -4.6371725777       -0.0429937416
  N         0.5757213956       -1.9518167437        1.0274549318
  B         1.9075061431       -2.5003404083        0.3831230275
  N         2.3691879187        0.8696878788        0.4018852697
  B         3.2654255490       -0.1640997024        0.1598518581
  N         0.4929011788        2.6382925192        0.2055524716
  B         2.0825340292        1.9389515382       -0.4665082045
  N        -0.7199313060        4.8399819523        0.0707201123
  B         0.5429042921        4.1384264461        0.1418589906
  N         4.3181370731       -3.8892704387       -0.0151368427
  B         5.5744010238       -4.6317095048       -0.0113221155
  N         3.0746939378       -1.6687618391        0.2321770473
  B         4.3384064151       -2.4339518126        0.0196358098
  N         4.4849509370        0.4863324047       -0.2076746694
  B         5.6740520044       -0.2724647563       -0.1903365990
  N         3.2515082642        2.7864297301       -0.4420459539
  B         4.4352697210        1.9742744482       -0.2577909548
  N         1.8149148051        4.8230145211       -0.0460108724
  B         3.1297337885        4.1547716774       -0.1862911227
  N         6.8400073216       -3.9206939762       -0.0513876876
  B         8.0969843982       -4.6447241928       -0.0646166145
  N         5.6035565460       -1.7312319588       -0.0876958200
  B         6.8500634071       -2.4702525806       -0.1007355001
  N        -5.6988649972        0.4645862100       -0.2579807726
  B        -4.4815173518       -0.2759593245       -0.1994838607
  N        -6.9387427534        2.6883774818       -0.1428812356
  B        -5.7213365764        1.9272239753       -0.1986963676
  N        -8.2257201500        4.8818064646       -0.0706247275
  B        -6.9794151596        4.1353318857       -0.0951164579
  N        -3.2351668326       -3.8963039628       -0.0597703463
  B        -1.9781152711       -4.6175535210       -0.0146358932
  N        -4.4872000371       -1.7340707631       -0.1261850032
  B        -3.2404665074       -2.4474838334       -0.0103198840
  N        -3.2530854800        0.4784752273       -0.1005419608
  B        -2.0893506023       -0.1936029052        0.3710793172
  N        -4.4965208372        2.6755043920       -0.1938831718
  B        -3.2716389565        1.9396853902       -0.1358352235
  N        -5.7296152261        4.8726723042       -0.0712021562
  B        -4.4847890309        4.1221583125       -0.1434709658
  N        -0.7166765562       -3.8781165092        0.1139834544
  B         0.5488233987       -4.6219536856        0.0553073438
  N        -1.9632874307       -1.6778931121        0.2666256261
  B        -0.7910725917       -2.4853631207        0.4017544211
  H         0.5958730786       -1.7041996746       -2.0592593223
  H        -1.5575809501        0.7967019464        2.2881426764
  H         0.7575547193       -0.9299653440        1.2117266072
  O         0.3413278236        0.2050646483       -0.3075673400
  H         0.5383862977       -2.1868211108        2.0297701366
  H         0.3830740837        2.5440562062       -0.8014677376
  O         0.8930586471        0.1475974237        0.0784174565
  H         1.6338532179        1.6512755374       -1.5880122023
  H         0.3563702461       -1.0146689921       -2.1270180257
  H        -0.3247905844        0.1686858098        1.5119438841
      59
 i =      99, E =     -353.0009426808
  N        -1.2119573043        0.6621285509        1.3293471643
  N        -2.0338289907        2.6515880734       -0.0197644516
  B        -0.8769696265        1.8505616944        0.3302973147
  N        -3.2278463196        4.8452802980       -0.1372744900
  B        -1.9847312642        4.0973262120       -0.0422707325
  N         1.8198348022       -3.8931037189        0.0937310424
  B         3.0763597293       -4.6367426658       -0.0426207217
  N         0.5729212756       -1.9482982527        1.0272181880
  B         1.9055004085       -2.4993210721        0.3839019192
  N         2.3701209289        0.8731650550        0.4175472483
  B         3.2637716274       -0.1625604059        0.1617425675
  N         0.4894522983        2.6378192489        0.2092048672
  B         2.0817603371        1.9357839346       -0.4615017636
  N        -0.7222664367        4.8395313959        0.0702972728
  B         0.5405103063        4.1383047933        0.1432105286
  N         4.3160374404       -3.8894732093       -0.0152143037
  B         5.5721572341       -4.6320898617       -0.0115327893
  N         3.0728054296       -1.6687956250        0.2323366793
  B         4.3362822296       -2.4340854011        0.0192155511
  N         4.4827578987        0.4859167105       -0.2110209799
  B         5.6720611433       -0.2726261565       -0.1928112717
  N         3.2488133129        2.7868205026       -0.4443214259
  B         4.4329579742        1.9742141617       -0.2602426654
  N         1.8126374604        4.8224877449       -0.0438633890
  B         3.1277017651        4.1547880460       -0.1861226726
  N         6.8376849063       -3.9211040597       -0.0514343828
  B         8.0945991587       -4.6451360106       -0.0639644117
  N         5.6011563478       -1.7312517229       -0.0883777730
  B         6.8476396188       -2.4704319999       -0.1013857553
  N        -5.7011557861        0.4646974422       -0.2587842097
  B        -4.4838218005       -0.2759255018       -0.2017098246
  N        -6.9410532608        2.6884113448       -0.1445451540
  B        -5.7234612449        1.9272349522       -0.2000073539
  N        -8.2277636175        4.8820813700       -0.0699056916
  B        -6.9815996181        4.1354291572       -0.0951381883
  N        -3.2375730055       -3.8966692557       -0.0597523247
  B        -1.9802494574       -4.6173407545       -0.0145423960
  N        -4.4896110782       -1.7343898464       -0.1286197753
  B        -3.2429596065       -2.4477329995       -0.0123577698
  N        -3.2563000345        0.4791099403       -0.1032784632
  B        -2.0907568084       -0.1924366281        0.3652910900
  N        -4.4989257427        2.6757713058       -0.1952072630
  B        -3.2743116766        1.9395648525       -0.1386169414
  N        -5.7319123910        4.8730878203       -0.0704045824
  B        -4.4871356892        4.1222626563       -0.1432793811
  N        -0.7188499547       -3.8778236947        0.1154681397
  B         0.5465622748       -4.6214446661        0.0556370530
  N        -1.9657036336       -1.6778292524        0.2628308727
  B        -0.7941899556       -2.4846139242        0.4001199750
  H         0.5901122049       -1.6905901262       -2.0583174679
  H        -1.5585388930        0.7920365243        2.2879068833
  H         0.7556359147       -0.9276714525        1.2224157049
  O         0.3409244144        0.2055998853       -0.3020177149
  H         0.5357368439       -2.1806120975        2.0298880013
  H         0.3800954721        2.5462713150       -0.7959328004
  O         0.8912199125        0.1479443419        0.0733048972
  H         1.6319743083        1.6507814777       -1.5872755117
  H         0.3515492449       -1.0015953444       -2.1300623561
  H        -0.3302030664        0.1655149435        1.5053341885
      59
 i =     100, E =     -352.7424575039
  N        -1.2224480955        0.6598292447        1.3259007235
  N        -2.0407897458        2.6518187550       -0.0226845347
  B        -0.8877486561        1.8506890942        0.3341564985
  N        -3.2333156607        4.8460712960       -0.1362988549
  B        -1.9906478757        4.0970357106       -0.0431632916
  N         1.8135688542       -3.8905206479        0.0944386294
  B         3.0706624941       -4.6359825861       -0.0418188943
  N         0.5670938030       -1.9390031613        1.0263480042
  B         1.9008135892       -2.4969801263        0.3855445164
  N         2.3738069437        0.8822393708        0.4514235321
  B         3.2590188044       -0.1581424222        0.1675957726
  N         0.4816980038        2.6367266819        0.2197878060
  B         2.0804740819        1.9283028360       -0.4489926949
  N        -0.7279198460        4.8386078837        0.0693350375
  B         0.5348762472        4.1378634397        0.1468954223
  N         4.3109660759       -3.8898560768       -0.0154125680
  B         5.5669473026       -4.6331477397       -0.0120477039
  N         3.0682623429       -1.6680928749        0.2328566216
  B         4.3313660810       -2.4345314846        0.0182466355
  N         4.4769827134        0.4845115850       -0.2198903305
  B         5.6671151855       -0.2731052495       -0.1982942565
  N         3.2425978928        2.7873911438       -0.4496940178
  B         4.4273982650        1.9743315533       -0.2655219663
  N         1.8072507005        4.8212979706       -0.0389204342
  B         3.1227041273        4.1541606312       -0.1858324770
  N         6.8322013921       -3.9220411769       -0.0515133413
  B         8.0890826981       -4.6463709419       -0.0624580545
  N         5.5955536746       -1.7315497096       -0.0899705662
  B         6.8421192650       -2.4710779207       -0.1030314698
  N        -5.7065076308        0.4646978234       -0.2608554906
  B        -4.4893097438       -0.2759193795       -0.2066443731
  N        -6.9464100677        2.6882505381       -0.1481824818
  B        -5.7286524252        1.9273624101       -0.2029325417
  N        -8.2325389439        4.8825054914       -0.0684992732
  B        -6.9867807021        4.1355499433       -0.0951156908
  N        -3.2432357315       -3.8975397765       -0.0599416778
  B        -1.9854795480       -4.6172674852       -0.0139260621
  N        -4.4953461169       -1.7351064221       -0.1344996308
  B        -3.2488121384       -2.4484876111       -0.0171070667
  N        -3.2637423809        0.4803212671       -0.1101500578
  B        -2.0940200484       -0.1894926569        0.3517744113
  N        -4.5046246322        2.6763633317       -0.1984039503
  B        -3.2806470747        1.9394355180       -0.1448223430
  N        -5.7372713909        4.8738481892       -0.0687602043
  B        -4.4926506290        4.1224828024       -0.1429507500
  N        -0.7239423213       -3.8770710141        0.1185621804
  B         0.5410844380       -4.6206660431        0.0567105953
  N        -1.9713904336       -1.6777452776        0.2543056579
  B        -0.8018600751       -2.4829757974        0.3965422235
  H         0.5768980317       -1.6597637111       -2.0563322491
  H        -1.5609539117        0.7810178873        2.2880899396
  H         0.7509356256       -0.9217279268        1.2465426161
  O         0.3400020867        0.2068236336       -0.2893294033
  H         0.5293549345       -2.1669880595        2.0308892086
  H         0.3737522136        2.5507763165       -0.7845812877
  O         0.8870159566        0.1487375181        0.0616158628
  H         1.6278368646        1.6489578705       -1.5835984635
  H         0.3402197528       -0.9709636027       -2.1373469660
  H        -0.3418933274        0.1575920974        1.4906298097
      59
 i =     101, E =     -352.4325783212
  N        -1.2340670628        0.6571004074        1.3228522905
  N        -2.0486562300        2.6521067187       -0.0258889967
  B        -0.9001078487        1.8511944285        0.3386134264
  N        -3.2395644652        4.8468657252       -0.1354039836
  B        -1.9974908558        4.0968371919       -0.0442473523
  N         1.8063552410       -3.8876993628        0.0953493184
  B         3.0641958753       -4.6351377245       -0.0409728707
  N         0.5610928679       -1.9272373972        1.0263194803
  B         1.8958991836       -2.4939767555        0.3873472284
  N         2.3781888024        0.8921920503        0.4912555339
  B         3.2534915531       -0.1522467714        0.1758500112
  N         0.4728751272        2.6351668651        0.2320974338
  B         2.0792597892        1.9205193765       -0.4340789831
  N        -0.7345227326        4.8375351491        0.0684076686
  B         0.5282507174        4.1373488383        0.1518596305
  N         4.3049983788       -3.8904095210       -0.0156639959
  B         5.5609089016       -4.6342445803       -0.0126474692
  N         3.0628401231       -1.6666628648        0.2338560707
  B         4.3256701318       -2.4347779952        0.0171624642
  N         4.4698962561        0.4826368983       -0.2315112072
  B         5.6608710578       -0.2737370723       -0.2044589930
  N         3.2354651939        2.7880228089       -0.4563776434
  B         4.4209833144        1.9741986536       -0.2712226770
  N         1.8010897921        4.8197752334       -0.0332353121
  B         3.1168100181        4.1529858065       -0.1856591746
  N         6.8261233765       -3.9232788109       -0.0515809943
  B         8.0827468302       -4.6478423984       -0.0607627868
  N         5.5893087400       -1.7322207805       -0.0917642501
  B         6.8358583142       -2.4718899386       -0.1051231976
  N        -5.7128355210        0.4647340866       -0.2633799925
  B        -4.4956616633       -0.2760065962       -0.2119989375
  N        -6.9526695493        2.6881134972       -0.1519531044
  B        -5.7346583555        1.9272971961       -0.2062180992
  N        -8.2382220313        4.8826065914       -0.0671974256
  B        -6.9926945543        4.1354643564       -0.0950803372
  N        -3.2496756418       -3.8985887218       -0.0604014590
  B        -1.9916453345       -4.6174496379       -0.0127816053
  N        -4.5016503597       -1.7359749590       -0.1414533962
  B        -3.2556061470       -2.4493250632       -0.0225427630
  N        -3.2720879644        0.4817419312       -0.1186697758
  B        -2.0977353709       -0.1859087710        0.3361967161
  N        -4.5112632428        2.6771742361       -0.2022592617
  B        -3.2881397686        1.9392897465       -0.1515469834
  N        -5.7434727752        4.8744374897       -0.0671437788
  B        -4.4988880748        4.1227354031       -0.1427937422
  N        -0.7297737744       -3.8761582366        0.1218914086
  B         0.5348307138       -4.6199682907        0.0582793276
  N        -1.9780312131       -1.6773805011        0.2454504643
  B        -0.8108411081       -2.4811592175        0.3928725781
  H         0.5618546552       -1.6250056252       -2.0544591979
  H        -1.5640471266        0.7683286051        2.2893694332
  H         0.7453670738       -0.9144654758        1.2732644520
  O         0.3389744332        0.2081871552       -0.2751921129
  H         0.5218349859       -2.1532081474        2.0319449110
  H         0.3677221284        2.5553176654       -0.7719920783
  O         0.8823319325        0.1496212797        0.0485919612
  H         1.6231376169        1.6459365609       -1.5768140903
  H         0.3274396290       -0.9366028933       -2.1459144522
  H        -0.3550574107        0.1485435718        1.4754350249
      59
 i =     102, E =     -352.1383590508
  N        -1.2439401337        0.6546459226        1.3218991636
  N        -2.0557913575        2.6525497395       -0.0285932883
  B        -0.9115638979        1.8519532183        0.3426639849
  N        -3.2453882841        4.8475941972       -0.1349435179
  B        -2.0039531820        4.0967369517       -0.0452591221
  N         1.7997760599       -3.8848822811        0.0965097744
  B         3.0580897033       -4.6344457582       -0.0402817361
  N         0.5566853292       -1.9145327488        1.0276196720
  B         1.8919140013       -2.4907990276        0.3891516153
  N         2.3805557668        0.8996872016        0.5322476802
  B         3.2484958167       -0.1456749044        0.1858667028
  N         0.4647969329        2.6331417717        0.2426009141
  B         2.0779997773        1.9137417256       -0.4181116800
  N        -0.7408531210        4.8366739400        0.0679283810
  B         0.5218863072        4.1369178189        0.1573640766
  N         4.2992045863       -3.8907946256       -0.0159382207
  B         5.5552462235       -4.6351094328       -0.0131759980
  N         3.0579784286       -1.6646945098        0.2354755991
  B         4.3201565172       -2.4347105396        0.0161857975
  N         4.4625325031        0.4808325205       -0.2439758801
  B         5.6543796054       -0.2743786009       -0.2104249709
  N         3.2287258847        2.7880585189       -0.4637067119
  B         4.4149522002        1.9737177218       -0.2763123066
  N         1.7952356431        4.8181771661       -0.0277709176
  B         3.1111445996        4.1516483194       -0.1856971375
  N         6.8206486739       -3.9244456292       -0.0516515762
  B         8.0769927764       -4.6493695163       -0.0592240767
  N         5.5836083420       -1.7331327329       -0.0933690932
  B         6.8303076630       -2.4727953310       -0.1073824720
  N        -5.7193250366        0.4646321034       -0.2657898950
  B        -4.5016055763       -0.2759948919       -0.2166747123
  N        -6.9586904986        2.6878350879       -0.1547789827
  B        -5.7403644632        1.9271459108       -0.2092501722
  N        -8.2438374348        4.8823494569       -0.0663259992
  B        -6.9983001948        4.1351427935       -0.0950856557
  N        -3.2556420333       -3.8994400438       -0.0611066412
  B        -1.9974674789       -4.6179698956       -0.0112373995
  N        -4.5072353894       -1.7367669530       -0.1480906567
  B        -3.2618094174       -2.4500763963       -0.0275666144
  N        -3.2800194018        0.4831925888       -0.1277225691
  B        -2.1009698669       -0.1822570491        0.3214955701
  N        -4.5176729571        2.6780635302       -0.2062136309
  B        -3.2952731506        1.9391790614       -0.1573774552
  N        -5.7492043998        4.8747216723       -0.0659501938
  B        -4.5046959412        4.1229849471       -0.1430104837
  N        -0.7350134689       -3.8752864496        0.1249936140
  B         0.5289588807       -4.6195111832        0.0601006620
  N        -1.9843671133       -1.6765414444        0.2387232094
  B        -0.8194065336       -2.4793143631        0.3900415758
  H         0.5479696456       -1.5933364141       -2.0533034419
  H        -1.5674948663        0.7564781501        2.2920246772
  H         0.7403308362       -0.9075807804        1.2975303160
  O         0.3380586178        0.2094023315       -0.2625933149
  H         0.5144877905       -2.1434718156        2.0329985930
  H         0.3641184543        2.5587946691       -0.7605772647
  O         0.8781576729        0.1504088764        0.0369853812
  H         1.6185461506        1.6416618676       -1.5671202959
  H         0.3158057298       -0.9055838629       -2.1543086567
  H        -0.3678757244        0.1404455197        1.4641084400
      59
 i =     103, E =     -351.7562096560
  N        -1.2560783187        0.6519580040        1.3214440732
  N        -2.0648251966        2.6532851794       -0.0317161502
  B        -0.9256256914        1.8523265174        0.3471766683
  N        -3.2527996750        4.8485870028       -0.1345884848
  B        -2.0120778575        4.0965745661       -0.0464290843
  N         1.7916566849       -3.8811881309        0.0982172101
  B         3.0504054146       -4.6335377897       -0.0394383976
  N         0.5516633522       -1.8986186238        1.0298107784
  B         1.8872277803       -2.4866421744        0.3916475722
  N         2.3819125378        0.9078800967        0.5847519463
  B         3.2423519210       -0.1375334630        0.1994167963
  N         0.4550518657        2.6305857833        0.2550511388
  B         2.0756027965        1.9047359589       -0.3962907762
  N        -0.7486599072        4.8356888069        0.0675801123
  B         0.5138682809        4.1363482328        0.1642191152
  N         4.2919062595       -3.8911169294       -0.0163159995
  B         5.5481490025       -4.6360088410       -0.0137769399
  N         3.0522941067       -1.6621993872        0.2378718041
  B         4.3132772509       -2.4346271061        0.0149758655
  N         4.4527190684        0.4789643655       -0.2590724596
  B         5.6460451077       -0.2752499155       -0.2182608756
  N         3.2201494338        2.7873663941       -0.4730319315
  B         4.4074488979        1.9730593802       -0.2828836434
  N         1.7879254544        4.8161753659       -0.0208568224
  B         3.1039859210        4.1497839944       -0.1858214640
  N         6.8138890493       -3.9258761477       -0.0517933613
  B         8.0698821090       -4.6512432649       -0.0573127178
  N         5.5764789302       -1.7341675771       -0.0953725310
  B         6.8235187928       -2.4738617633       -0.1102842840
  N        -5.7277654087        0.4644414338       -0.2686610693
  B        -4.5092333807       -0.2758282677       -0.2225471581
  N        -6.9663271238        2.6873986424       -0.1579669570
  B        -5.7475535424        1.9269519754       -0.2130453601
  N        -8.2509311037        4.8820069670       -0.0652946358
  B        -7.0053198477        4.1346560695       -0.0951234366
  N        -3.2629381324       -3.9004741128       -0.0620038159
  B        -2.0045789405       -4.6184935550       -0.0093277682
  N        -4.5141220692       -1.7376886160       -0.1561336147
  B        -3.2694196634       -2.4508929143       -0.0337493155
  N        -3.2900182694        0.4849689153       -0.1393232061
  B        -2.1049468376       -0.1773003529        0.3030075233
  N        -4.5258099946        2.6791467747       -0.2113244103
  B        -3.3040535438        1.9391206668       -0.1647157845
  N        -5.7563933517        4.8751291516       -0.0645036252
  B        -4.5119505709        4.1232596385       -0.1434515380
  N        -0.7413947364       -3.8741965944        0.1291542064
  B         0.5217361898       -4.6188463838        0.0623605952
  N        -1.9921174814       -1.6752915241        0.2306553405
  B        -0.8300062226       -2.4766935485        0.3866040287
  H         0.5307840458       -1.5541328237       -2.0520381888
  H        -1.5721918639        0.7418588777        2.2958102480
  H         0.7348205635       -0.8995648998        1.3285644813
  O         0.3369338820        0.2108947506       -0.2471203813
  H         0.5051598244       -2.1325900817        2.0343961208
  H         0.3605618976        2.5629476047       -0.7467816218
  O         0.8730311660        0.1513761530        0.0227310137
  H         1.6126065753        1.6356553153       -1.5541966906
  H         0.3013783179       -0.8671718144       -2.1650493719
  H        -0.3848151119        0.1305517633        1.4511268501
      59
 i =     104, E =     -351.6161744549
  N        -1.2599629434        0.6513234961        1.3223209638
  N        -2.0684296765        2.6539117229       -0.0324363840
  B        -0.9304369176        1.8515961127        0.3472453428
  N        -3.2558359650        4.8491343687       -0.1347628695
  B        -2.0152904134        4.0964241995       -0.0466957893
  N         1.7888845472       -3.8796412256        0.0992118511
  B         3.0474102499       -4.6331768073       -0.0391558883
  N         0.5506224802       -1.8919015098        1.0319542612
  B         1.8859456191       -2.4849951165        0.3927862785
  N         2.3801696452        0.9076282428        0.6079388097
  B         3.2400834929       -0.1345044489        0.2062302482
  N         0.4519845326        2.6296248892        0.2590531787
  B         2.0730780328        1.9018374630       -0.3863571969
  N        -0.7514665379        4.8354862811        0.0677508123
  B         0.5107920447        4.1361472840        0.1669008071
  N         4.2890242778       -3.8910306233       -0.0165001703
  B         5.5454577265       -4.6361923559       -0.0139305879
  N         3.0504817317       -1.6609631073        0.2393235350
  B         4.3107922609       -2.4345860661        0.0145249861
  N         4.4480335111        0.4788549574       -0.2641353621
  B         5.6422993412       -0.2755043559       -0.2216100950
  N         3.2164619195        2.7855825025       -0.4762659821
  B         4.4047810590        1.9727395983       -0.2855736025
  N         1.7852825563        4.8154748633       -0.0182954227
  B         3.1011429200        4.1488177271       -0.1858736656
  N         6.8114707249       -3.9262636232       -0.0519232498
  B         8.0673165768       -4.6519147437       -0.0565974180
  N         5.5738848617       -1.7345321047       -0.0961833982
  B         6.8210821142       -2.4742047424       -0.1114761247
  N        -5.7315417913        0.4643410516       -0.2696495241
  B        -4.5123419229       -0.2756077897       -0.2247367248
  N        -6.9693544890        2.6872344778       -0.1587535464
  B        -5.7503434593        1.9268746135       -0.2144628792
  N        -8.2538814627        4.8816878023       -0.0650727392
  B        -7.0079271024        4.1344011150       -0.0951701979
  N        -3.2655103256       -3.9006648551       -0.0623657427
  B        -2.0069897995       -4.6185519956       -0.0085809943
  N        -4.5165041859       -1.7379116387       -0.1586584115
  B        -3.2722165740       -2.4510989432       -0.0360312256
  N        -3.2939395244        0.4854184131       -0.1437899902
  B        -2.1069092262       -0.1749863488        0.2955121729
  N        -4.5291992854        2.6795467298       -0.2135158201
  B        -3.3071795359        1.9392671427       -0.1675321551
  N        -5.7590832501        4.8752467560       -0.0640580008
  B        -4.5147318038        4.1233406411       -0.1438475732
  N        -0.7434949476       -3.8737929403        0.1310157413
  B         0.5190589555       -4.6184789427        0.0632499480
  N        -1.9946327956       -1.6739244046        0.2278541474
  B        -0.8337944076       -2.4754294628        0.3852856098
  H         0.5244520529       -1.5396821078       -2.0517761417
  H        -1.5747011787        0.7366317223        2.2979432172
  H         0.7338560617       -0.8979649340        1.3412676753
  O         0.3365341942        0.2114251406       -0.2416218511
  H         0.5015266692       -2.1302686425        2.0350971429
  H         0.3603863414        2.5642671779       -0.7423955900
  O         0.8712094111        0.1517198986        0.0176655128
  H         1.6101106720        1.6325004049       -1.5480468131
  H         0.2960641620       -0.8531353554       -2.1694709463
  H        -0.3927583329        0.1271580360        1.4477080474
      59
 i =     105, E =     -351.5371637550
  N        -1.2622571731        0.6513046982        1.3232937586
  N        -2.0706521702        2.6544545225       -0.0324701594
  B        -0.9329118860        1.8504138877        0.3457070320
  N        -3.2577439321        4.8495403356       -0.1350709765
  B        -2.0173369140        4.0963713809       -0.0466825631
  N         1.7872632834       -3.8786564411        0.1000350160
  B         3.0455942078       -4.6329223227       -0.0390093798
  N         0.5502933078       -1.8876425174        1.0342270293
  B         1.8855624423       -2.4839070938        0.3936444404
  N         2.3779055087        0.9064452589        0.6237335810
  B         3.2386772386       -0.1330553234        0.2114936717
  N         0.4509078645        2.6292126373        0.2611719849
  B         2.0702716123        1.9000237500       -0.3788999020
  N        -0.7531050100        4.8354052907        0.0680153745
  B         0.5090062120        4.1360920603        0.1685843989
  N         4.2872994654       -3.8909181017       -0.0166382797
  B         5.5438479035       -4.6361990011       -0.0139836774
  N         3.0496294959       -1.6601578572        0.2405369100
  B         4.3093577606       -2.4345091598        0.0142643374
  N         4.4447238007        0.4790805225       -0.2669957113
  B         5.6395075855       -0.2755120296       -0.2237750239
  N         3.2139123105        2.7838393852       -0.4775558544
  B         4.4032067061        1.9724699325       -0.2872616639
  N         1.7837795333        4.8150737765       -0.0168500503
  B         3.0993526127        4.1477702271       -0.1859115527
  N         6.8100875246       -3.9264244017       -0.0520537544
  B         8.0658755069       -4.6522382897       -0.0561769587
  N         5.5723727838       -1.7346858578       -0.0967654234
  B         6.8197068603       -2.4743273544       -0.1122142880
  N        -5.7341335457        0.4642824162       -0.2702364152
  B        -4.5144486753       -0.2754137767       -0.2259896381
  N        -6.9712137066        2.6871750477       -0.1590579892
  B        -5.7521458195        1.9268309723       -0.2152905583
  N        -8.2557798500        4.8813702464       -0.0650988318
  B        -7.0094697184        4.1342506095       -0.0952167437
  N        -3.2669056311       -3.9006611191       -0.0625827123
  B        -2.0082828774       -4.6185478489       -0.0081305424
  N        -4.5178751751       -1.7379446271       -0.1598436053
  B        -3.2737747637       -2.4510514250       -0.0373660958
  N        -3.2965853358        0.4857550003       -0.1463244200
  B        -2.1083269402       -0.1732953611        0.2907222936
  N        -4.5313103932        2.6797263026       -0.2149984986
  B        -3.3090189567        1.9394868144       -0.1692360543
  N        -5.7607420932        4.8753402886       -0.0638666258
  B        -4.5164550185        4.1233971242       -0.1442310861
  N        -0.7445898264       -3.8734885324        0.1322789481
  B         0.5175735416       -4.6182134528        0.0638274727
  N        -1.9958403735       -1.6725202644        0.2261314306
  B        -0.8358108681       -2.4742927564        0.3844783405
  H         0.5207812506       -1.5312004238       -2.0517192117
  H        -1.5768326258        0.7337853411        2.2996634980
  H         0.7342090888       -0.8979744769        1.3497145523
  O         0.3363098618        0.2117228660       -0.2385356582
  H         0.4993618210       -2.1301233930        2.0357868427
  H         0.3608866968        2.5650087037       -0.7403899775
  O         0.8701869227        0.1519128428        0.0148223642
  H         1.6084743054        1.6300277377       -1.5435951685
  H         0.2929431082       -0.8449577958       -2.1724273217
  H        -0.3983670248        0.1251071568        1.4464977286
      59
 i =     106, E =     -351.4341422059
  N        -1.2653763751        0.6510990139        1.3240006483
  N        -2.0733012102        2.6549831934       -0.0326841552
  B        -0.9361692492        1.8493259760        0.3443821301
  N        -3.2600138992        4.8499918235       -0.1353128118
  B        -2.0197786056        4.0963310049       -0.0467061813
  N         1.7851644386       -3.8774613415        0.1009066099
  B         3.0433882428       -4.6326101294       -0.0388102094
  N         0.5494843471       -1.8827930292        1.0365171117
  B         1.8848114650       -2.4826437118        0.3946759273
  N         2.3763329998        0.9063971955        0.6426914594
  B         3.2368313017       -0.1310845750        0.2173231122
  N         0.4493965230        2.6287101444        0.2640476014
  B         2.0674398967        1.8977357035       -0.3704202033
  N        -0.7552000015        4.8352433877        0.0682124696
  B         0.5068590626        4.1360635628        0.1706346986
  N         4.2852202386       -3.8908431242       -0.0167878332
  B         5.5418848209       -4.6363104371       -0.0140827411
  N         3.0484382110       -1.6592693678        0.2418183805
  B         4.3075899013       -2.4344442309        0.0139293529
  N         4.4409194243        0.4790515632       -0.2708275656
  B         5.6363738716       -0.2755468801       -0.2262818371
  N         3.2108624533        2.7822148075       -0.4791867390
  B         4.4011295772        1.9722211093       -0.2892628560
  N         1.7818833316        4.8145860285       -0.0150438868
  B         3.0971961617        4.1466759768       -0.1859163717
  N         6.8083164410       -3.9266611968       -0.0521829490
  B         8.0640555769       -4.6526651589       -0.0556541543
  N         5.5704263950       -1.7348605343       -0.0974810963
  B         6.8179314294       -2.4745043129       -0.1130746047
  N        -5.7371264732        0.4642310922       -0.2710184185
  B        -4.5169814408       -0.2752261466       -0.2275341317
  N        -6.9734759821        2.6870986035       -0.1596733755
  B        -5.7543251517        1.9267920773       -0.2163351225
  N        -8.2580038988        4.8810566942       -0.0650781323
  B        -7.0114225837        4.1341247311       -0.0952698828
  N        -3.2687032193       -3.9006925493       -0.0628302576
  B        -2.0100000549       -4.6186087584       -0.0075931857
  N        -4.5196554455       -1.7380247271       -0.1615467405
  B        -3.2757236615       -2.4510224874       -0.0390499926
  N        -3.2997993291        0.4862629007       -0.1493429205
  B        -2.1099349482       -0.1713164487        0.2850032827
  N        -4.5338052602        2.6799879674       -0.2167265997
  B        -3.3113613949        1.9397283710       -0.1712956144
  N        -5.7627841735        4.8754831370       -0.0635908242
  B        -4.5185739841        4.1234829002       -0.1446100090
  N        -0.7460774347       -3.8730301861        0.1337239337
  B         0.5156808723       -4.6179158642        0.0645409062
  N        -1.9975174817       -1.6711303005        0.2238183714
  B        -0.8383498728       -2.4730006819        0.3835097280
  H         0.5161787035       -1.5205006938       -2.0515272317
  H        -1.5792417132        0.7302004354        2.3014876680
  H         0.7342534217       -0.8973307900        1.3598375872
  O         0.3360202016        0.2121072730       -0.2345507567
  H         0.4967393335       -2.1293179313        2.0366448877
  H         0.3609170648        2.5661185191       -0.7376279175
  O         0.8688666721        0.1521619683        0.0111512848
  H         1.6065717411        1.6273089278       -1.5386003414
  H         0.2890073389       -0.8345813176       -2.1759636008
  H        -0.4046641006        0.1223924023        1.4443777577
      59
 i =     107, E =     -349.3868019486
  N        -1.3227746763        0.6474375625        1.3370245767
  N        -2.1276861709        2.6677370973       -0.0342676162
  B        -0.9947562351        1.8244359547        0.3023182518
  N        -3.3059271446        4.8596999586       -0.1409201192
  B        -2.0688334024        4.0952633190       -0.0452268152
  N         1.7442083597       -3.8540251620        0.1193905860
  B         2.9991991367       -4.6258177228       -0.0348875596
  N         0.5320616866       -1.7864425138        1.0898793218
  B         1.8703620586       -2.4575341882        0.4165564173
  N         2.3405057074        0.8941057255        1.0433398495
  B         3.1987544892       -0.0932540510        0.3417667826
  N         0.4260109887        2.6212622118        0.3201336654
  B         1.9997695947        1.8557433836       -0.1953808006
  N        -0.7958238984        4.8324364253        0.0729447025
  B         0.4653904997        4.1363337760        0.2122471525
  N         4.2444590902       -3.8886922545       -0.0197998876
  B         5.5029744012       -4.6383885350       -0.0159027156
  N         3.0258666829       -1.6397614496        0.2690498451
  B         4.2731364543       -2.4329873859        0.0071509399
  N         4.3597081006        0.4811313535       -0.3487882917
  B         5.5709751900       -0.2752510020       -0.2765452762
  N         3.1469892053        2.7431458014       -0.5043758847
  B         4.3600783649        1.9667727063       -0.3295397046
  N         1.7455915412        4.8060236514        0.0197734024
  B         3.0536559054        4.1244942585       -0.1846648431
  N         6.7737770222       -3.9305085779       -0.0550124525
  B         8.0285973006       -4.6602905114       -0.0453050736
  N         5.5325929113       -1.7375408510       -0.1125853086
  B         6.7822908533       -2.4774880858       -0.1300389911
  N        -5.7982750249        0.4636904038       -0.2867685381
  B        -4.5695449273       -0.2713185937       -0.2576261995
  N        -7.0192644453        2.6859699374       -0.1724075632
  B        -5.7980587575        1.9265712776       -0.2373098445
  N        -8.3032890996        4.8736363703       -0.0660293451
  B        -7.0496817469        4.1322098669       -0.0967408366
  N        -3.3034779149       -3.8997448590       -0.0673733662
  B        -2.0425712565       -4.6186963957        0.0028633637
  N        -4.5542851132       -1.7384460906       -0.1936242804
  B        -3.3140820803       -2.4490128758       -0.0730584301
  N        -3.3641859842        0.4955947806       -0.2045488250
  B        -2.1501382488       -0.1304974903        0.1689838171
  N        -4.5842633534        2.6849552001       -0.2519067795
  B        -3.3566760129        1.9473142261       -0.2113297025
  N        -5.8035297784        4.8782809887       -0.0585968063
  B        -4.5608307150        4.1259876628       -0.1528714207
  N        -0.7749471843       -3.8635515707        0.1622549211
  B         0.4783954216       -4.6106687351        0.0793008057
  N        -2.0289612304       -1.6362010181        0.1748604747
  B        -0.8838536603       -2.4445361652        0.3649372146
  H         0.4254475105       -1.3077542062       -2.0469121319
  H        -1.6326593114        0.6614990102        2.3384237559
  H         0.7434610625       -0.8884762839        1.5659705142
  O         0.3303116245        0.2196832831       -0.1560167558
  H         0.4452961360       -2.1218365133        2.0563787105
  H         0.3613423297        2.5896214794       -0.6875660537
  O         0.8428474175        0.1570717502       -0.0611979696
  H         1.5687858975        1.5693547043       -1.4342445542
  H         0.2106434976       -0.6280014009       -2.2483309640
  H        -0.5352029608        0.0679335370        1.4068153176
      59
 i =     108, E =     -349.3022151766
  N        -1.3392269651        0.6520624434        1.3282887524
  N        -2.1292349511        2.6644336508       -0.0347049100
  B        -0.9996256656        1.8284483896        0.2983609342
  N        -3.3089814633        4.8580672665       -0.1413675268
  B        -2.0709682159        4.0994722731       -0.0448512123
  N         1.7418292582       -3.8557948223        0.1202371149
  B         2.9960228744       -4.6231730161       -0.0344940327
  N         0.5256132978       -1.8002371791        1.0834921686
  B         1.8638090696       -2.4533515221        0.4229791122
  N         2.3291634944        0.8788547239        1.0248592545
  B         3.1960126945       -0.0864486196        0.3564070244
  N         0.4231148271        2.6200525987        0.3219156483
  B         2.0010173523        1.8521602379       -0.1824255677
  N        -0.7980025640        4.8310211134        0.0734962008
  B         0.4641550517        4.1366599049        0.2137866035
  N         4.2430006982       -3.8888601553       -0.0201642163
  B         5.5004246375       -4.6378572567       -0.0160199293
  N         3.0248827950       -1.6380693317        0.2696904275
  B         4.2700523725       -2.4315272153        0.0073712916
  N         4.3492807172        0.4799141157       -0.3435604825
  B         5.5653923015       -0.2755444246       -0.2772854197
  N         3.1390140176        2.7396894271       -0.4922399865
  B         4.3544810475        1.9659081900       -0.3319842846
  N         1.7433335064        4.8054538432        0.0199786533
  B         3.0506740467        4.1202930199       -0.1832938130
  N         6.7708671506       -3.9305796831       -0.0553800356
  B         8.0269298273       -4.6600161640       -0.0448636003
  N         5.5317039843       -1.7360238875       -0.1149739804
  B         6.7799503626       -2.4771595177       -0.1309527071
  N        -5.7998144532        0.4630058502       -0.2896841650
  B        -4.5754158229       -0.2727459635       -0.2599978860
  N        -7.0215006553        2.6854447706       -0.1735715312
  B        -5.8033523189        1.9265791990       -0.2387659689
  N        -8.3051890118        4.8723456628       -0.0671921182
  B        -7.0531866266        4.1322570359       -0.0969926023
  N        -3.3043564826       -3.9000956416       -0.0674392341
  B        -2.0451227793       -4.6186822823        0.0026951780
  N        -4.5586425970       -1.7375782240       -0.1950212245
  B        -3.3145559135       -2.4473661815       -0.0748108592
  N        -3.3670905352        0.4982780634       -0.2078430999
  B        -2.1529086640       -0.1278698133        0.1699136532
  N        -4.5844182118        2.6842777375       -0.2525784830
  B        -3.3619807051        1.9490108714       -0.2127834988
  N        -5.8056758866        4.8800128469       -0.0585915234
  B        -4.5640949821        4.1273679236       -0.1539945693
  N        -0.7798188350       -3.8605130490        0.1620996959
  B         0.4784328362       -4.6090764959        0.0806624967
  N        -2.0317268127       -1.6383291708        0.1680824045
  B        -0.8820695326       -2.4427794457        0.3681058716
  H         0.4199648396       -1.2943983967       -2.0466528285
  H        -1.6347969027        0.6599622055        2.3306761505
  H         0.7497513981       -0.8694758906        1.5778089049
  O         0.3300214366        0.2200685027       -0.1520244701
  H         0.4418331211       -2.1235376593        2.0580981544
  H         0.3634324566        2.5917899377       -0.6816545848
  O         0.8415247830        0.1573213639       -0.0648758672
  H         1.5660975900        1.5633860137       -1.4244536097
  H         0.2066267777       -0.6171781028       -2.2513183063
  H        -0.5297868420        0.0549295874        1.4039843255
      59
 i =     109, E =     -349.1670649277
  N        -1.3446592280        0.6468393713        1.3166059156
  N        -2.1342103212        2.6656386359       -0.0369670548
  B        -1.0057302817        1.8323087885        0.2931960408
  N        -3.3133550284        4.8585627405       -0.1419500071
  B        -2.0748839506        4.1006427090       -0.0446837450
  N         1.7387241420       -3.8549941091        0.1221644342
  B         2.9914911138       -4.6216936680       -0.0341428321
  N         0.5195378973       -1.8029341640        1.0844923778
  B         1.8562803447       -2.4506123872        0.4300372769
  N         2.3107962285        0.8614005908        1.0086880225
  B         3.1931538634       -0.0837600918        0.3729950720
  N         0.4184836530        2.6189676810        0.3282557295
  B         1.9990061973        1.8460220027       -0.1664378114
  N        -0.8010337709        4.8305177632        0.0740632206
  B         0.4611610371        4.1364922080        0.2162103433
  N         4.2398081671       -3.8882215795       -0.0206534425
  B         5.4966799906       -4.6380491928       -0.0162857483
  N         3.0205810329       -1.6361437628        0.2729390415
  B         4.2659422083       -2.4298476929        0.0076127045
  N         4.3382195252        0.4798253237       -0.3370441810
  B         5.5576097688       -0.2748941829       -0.2784431998
  N         3.1304850480        2.7348708635       -0.4762907516
  B         4.3478607418        1.9644322546       -0.3342465528
  N         1.7400728991        4.8044070838        0.0204389305
  B         3.0460393958        4.1170557330       -0.1802909273
  N         6.7667560094       -3.9308286669       -0.0558907569
  B         8.0240661747       -4.6597541587       -0.0443643283
  N         5.5282614384       -1.7349018020       -0.1183001714
  B         6.7762369943       -2.4769942596       -0.1324988709
  N        -5.8063547497        0.4625277269       -0.2943275501
  B        -4.5809723164       -0.2735027601       -0.2639850428
  N        -7.0275126651        2.6844445297       -0.1757719245
  B        -5.8081010179        1.9262956004       -0.2411617646
  N        -8.3095407114        4.8700272875       -0.0689760327
  B        -7.0572159862        4.1324834437       -0.0974512269
  N        -3.3073530572       -3.9002744511       -0.0676751089
  B        -2.0486114070       -4.6187330599        0.0022143104
  N        -4.5640545947       -1.7377561635       -0.1972707771
  B        -3.3166968217       -2.4458243377       -0.0778904220
  N        -3.3731888789        0.4996917529       -0.2136460399
  B        -2.1596809789       -0.1257516880        0.1691160395
  N        -4.5894384853        2.6848114596       -0.2536559310
  B        -3.3673589526        1.9499778811       -0.2151898998
  N        -5.8099969559        4.8817080199       -0.0585622431
  B        -4.5687926084        4.1279095107       -0.1555783381
  N        -0.7852674838       -3.8586942926        0.1617415250
  B         0.4755355995       -4.6069423811        0.0823743482
  N        -2.0348127266       -1.6396041441        0.1598152735
  B        -0.8817907262       -2.4407517178        0.3711364483
  H         0.4116144168       -1.2744149685       -2.0462566062
  H        -1.6392264829        0.6572805331        2.3205382721
  H         0.7551349935       -0.8556056901        1.5908121666
  O         0.3295641616        0.2206755380       -0.1457334574
  H         0.4367159912       -2.1231948916        2.0589562491
  H         0.3675260925        2.5948758881       -0.6728958562
  O         0.8394405918        0.1577147059       -0.0706714711
  H         1.5618811232        1.5554350280       -1.4109335491
  H         0.1999702313       -0.5991880413       -2.2565337321
  H        -0.5386637230        0.0473214251        1.3964927903
      59
 i =     110, E =     -349.0294556494
  N        -1.3510562830        0.6429830961        1.3071870642
  N        -2.1401161870        2.6671147904       -0.0396324399
  B        -1.0110908718        1.8347519260        0.2880484795
  N        -3.3177306904        4.8593512278       -0.1425799887
  B        -2.0793586522        4.1017051359       -0.0448895018
  N         1.7346518228       -3.8531019691        0.1246513939
  B         2.9872738500       -4.6206187630       -0.0338193036
  N         0.5154447567       -1.7976261396        1.0889235947
  B         1.8504667546       -2.4488792505        0.4358840701
  N         2.2921221746        0.8479865428        1.0032035130
  B         3.1906558710       -0.0861503375        0.3852042282
  N         0.4130486430        2.6185363991        0.3370021244
  B         1.9946911863        1.8402182316       -0.1531166431
  N        -0.8046211444        4.8301009153        0.0744596713
  B         0.4573883301        4.1361138053        0.2189745634
  N         4.2359528656       -3.8874637722       -0.0211181906
  B         5.4926335096       -4.6382999300       -0.0166759213
  N         3.0152477415       -1.6351677606        0.2779353299
  B         4.2613280355       -2.4286415000        0.0079300496
  N         4.3296859259        0.4800917400       -0.3312004699
  B         5.5497178994       -0.2740258373       -0.2796713717
  N         3.1232962087        2.7307386328       -0.4616547884
  B         4.3417788104        1.9629462395       -0.3350110405
  N         1.7363390057        4.8034925297        0.0211352329
  B         3.0410859046        4.1148569800       -0.1766827019
  N         6.7627066630       -3.9311468844       -0.0563907690
  B         8.0205912811       -4.6598938630       -0.0440248608
  N         5.5236202190       -1.7342152566       -0.1216054909
  B         6.7718008306       -2.4771787776       -0.1342753790
  N        -5.8133582084        0.4621528162       -0.2994372967
  B        -4.5871497089       -0.2738392247       -0.2684985708
  N        -7.0333557582        2.6834554927       -0.1783623944
  B        -5.8135970810        1.9259812569       -0.2438210792
  N        -8.3142206721        4.8686170964       -0.0706765521
  B        -7.0614597452        4.1321138256       -0.0981568306
  N        -3.3110811093       -3.9002438459       -0.0680316906
  B        -2.0525735149       -4.6193636989        0.0014728069
  N        -4.5686365403       -1.7380954598       -0.1998451515
  B        -3.3198034169       -2.4453384087       -0.0813519202
  N        -3.3793237144        0.5005250516       -0.2197945215
  B        -2.1667994399       -0.1259672470        0.1660404006
  N        -4.5950199440        2.6853578120       -0.2548361780
  B        -3.3729724490        1.9508456588       -0.2181045857
  N        -5.8146550961        4.8830220010       -0.0585172864
  B        -4.5737754553        4.1286612622       -0.1569912018
  N        -0.7896432313       -3.8577162116        0.1617035374
  B         0.4713893350       -4.6052433250        0.0837941920
  N        -2.0376226460       -1.6395827128        0.1530122018
  B        -0.8838618161       -2.4388730554        0.3728158922
  H         0.4028592156       -1.2534868137       -2.0459483594
  H        -1.6438624562        0.6539903374        2.3094196265
  H         0.7585443379       -0.8476943374        1.6030265513
  O         0.3290769891        0.2213222795       -0.1390311093
  H         0.4312577490       -2.1216004462        2.0605207292
  H         0.3727866638        2.5979683806       -0.6640635065
  O         0.8372201360        0.1581337703       -0.0768460206
  H         1.5571581969        1.5482147355       -1.3982374227
  H         0.1927167171       -0.5795997634       -2.2623546472
  H        -0.5482078331        0.0393597782        1.3873300263
      59
 i =     111, E =     -348.7816227151
  N        -1.3639828510        0.6373234751        1.2898893879
  N        -2.1513373349        2.6692949622       -0.0451414566
  B        -1.0214160525        1.8377526252        0.2782233753
  N        -3.3264937297        4.8613201440       -0.1439251576
  B        -2.0886320614        4.1035924694       -0.0459022478
  N         1.7254143581       -3.8493827955        0.1303055471
  B         2.9787565219       -4.6184802709       -0.0330330737
  N         0.5098523502       -1.7822401417        1.0995045597
  B         1.8402859152       -2.4459100835        0.4465971786
  N         2.2599334568        0.8270377166        1.0075789875
  B         3.1829347295       -0.0936140182        0.4038793548
  N         0.4013036892        2.6190080516        0.3550751434
  B         1.9843254444        1.8309254784       -0.1305539617
  N        -0.8126027586        4.8296094672        0.0749970473
  B         0.4487406309        4.1352662095        0.2251962742
  N         4.2280251092       -3.8860937857       -0.0219734174
  B         5.4844134263       -4.6387654445       -0.0176155952
  N         3.0062653317       -1.6351798560        0.2895926843
  B         4.2514576006       -2.4272502643        0.0088237247
  N         4.3149452133        0.4798666552       -0.3206155418
  B         5.5357412768       -0.2728391396       -0.2822421649
  N         3.1100066559        2.7237508168       -0.4339629746
  B         4.3303195930        1.9605299899       -0.3334457895
  N         1.7281386211        4.8019959677        0.0229676744
  B         3.0312008951        4.1115880493       -0.1689896634
  N         6.7545116292       -3.9318469943       -0.0573739982
  B         8.0130005040       -4.6606711114       -0.0436964438
  N         5.5129690892       -1.7333140640       -0.1280639081
  B         6.7626266808       -2.4776269967       -0.1381915170
  N        -5.8275018189        0.4615701932       -0.3101674257
  B        -4.5994308352       -0.2738378625       -0.2780330086
  N        -7.0441466370        2.6819784145       -0.1839246584
  B        -5.8248120451        1.9254519663       -0.2495532695
  N        -8.3231949386        4.8668517171       -0.0737219506
  B        -7.0701855407        4.1309490667       -0.1000386007
  N        -3.3189140609       -3.9006414715       -0.0689838541
  B        -2.0607604766       -4.6204626542       -0.0001923059
  N        -4.5773829425       -1.7388171171       -0.2055552060
  B        -3.3268027489       -2.4454071734       -0.0883591898
  N        -3.3914090731        0.5010678972       -0.2322989608
  B        -2.1802046699       -0.1283215535        0.1568287799
  N        -4.6065627749        2.6865629571       -0.2573228451
  B        -3.3842375051        1.9521488260       -0.2245024268
  N        -5.8242767238        4.8848802770       -0.0585076098
  B        -4.5836130056        4.1303083843       -0.1593973844
  N        -0.7977717939       -3.8558579207        0.1625366156
  B         0.4626008198       -4.6026647059        0.0861604834
  N        -2.0437030587       -1.6389303651        0.1420183746
  B        -0.8910057616       -2.4353951712        0.3741806072
  H         0.3853337257       -1.2111722477       -2.0456591281
  H        -1.6541859172        0.6471522965        2.2892272695
  H         0.7629419545       -0.8372822540        1.6268594784
  O         0.3280956879        0.2226250377       -0.1255306645
  H         0.4200066117       -2.1177946044        2.0654382628
  H         0.3850184179        2.6040921753       -0.6466606523
  O         0.8327475261        0.1589778955       -0.0892833337
  H         1.5469904922        1.5357327392       -1.3754674613
  H         0.1779752316       -0.5399291235       -2.2742347492
  H        -0.5680985894        0.0241458217        1.3678941243
      59
 i =     112, E =     -348.7088034407
  N        -1.3688767348        0.6357634920        1.2838617216
  N        -2.1547956771        2.6696250791       -0.0471155779
  B        -1.0249298513        1.8382408827        0.2751683510
  N        -3.3295558541        4.8619466709       -0.1444140276
  B        -2.0917306944        4.1040648595       -0.0464519866
  N         1.7222799575       -3.8486424602        0.1323947091
  B         2.9756240195       -4.6175583582       -0.0326330325
  N         0.5079293872       -1.7785434814        1.1028075255
  B         1.8367964415       -2.4447605983        0.4504871668
  N         2.2504363069        0.8203332749        1.0111421993
  B         3.1787190158       -0.0945137024        0.4096097543
  N         0.3971596068        2.6194250939        0.3606595345
  B         1.9812339373        1.8287481048       -0.1230626496
  N        -0.8156131153        4.8295293736        0.0751265602
  B         0.4454285471        4.1352123492        0.2275333573
  N         4.2253350369       -3.8859734987       -0.0222374685
  B         5.4815815439       -4.6388456909       -0.0179745336
  N         3.0041608503       -1.6359527334        0.2938438046
  B         4.2482611873       -2.4271380297        0.0092445378
  N         4.3097223088        0.4791650200       -0.3172017600
  B         5.5314768115       -0.2729775611       -0.2831905429
  N         3.1053026464        2.7218862168       -0.4249235435
  B         4.3264551984        1.9597049593       -0.3317322774
  N         1.7251544898        4.8015016481        0.0238069809
  B         3.0279469101        4.1107116999       -0.1663381219
  N         6.7517021485       -3.9320599392       -0.0577430919
  B         8.0102245563       -4.6610025319       -0.0437137957
  N         5.5093921808       -1.7332776008       -0.1302559072
  B         6.7593998195       -2.4776492404       -0.1396705782
  N        -5.8318493060        0.4614511150       -0.3138039270
  B        -4.6034541437       -0.2738571571       -0.2814071052
  N        -7.0475719201        2.6818007141       -0.1858551527
  B        -5.8284337785        1.9253202445       -0.2516905517
  N        -8.3261358961        4.8663882324       -0.0745522042
  B        -7.0731774815        4.1307138437       -0.1008351310
  N        -3.3216064453       -3.9010428936       -0.0694453989
  B        -2.0634071653       -4.6205159720       -0.0006925239
  N        -4.5804803096       -1.7389820542       -0.2078203420
  B        -3.3293689398       -2.4455399401       -0.0905822421
  N        -3.3953611436        0.5009766335       -0.2364260461
  B        -2.1840260136       -0.1287559565        0.1530619895
  N        -4.6102511856        2.6870264895       -0.2582383335
  B        -3.3879438291        1.9523584221       -0.2267925209
  N        -5.8275131245        4.8852535215       -0.0585898430
  B        -4.5868496588        4.1308527897       -0.1600622207
  N        -0.8008717215       -3.8549565461        0.1631127748
  B         0.4597710040       -4.6020542001        0.0869066047
  N        -2.0465443764       -1.6391447369        0.1387220116
  B        -0.8937843545       -2.4344690288        0.3743056777
  H         0.3794870255       -1.1967386058       -2.0457766026
  H        -1.6582158729        0.6449677311        2.2836364675
  H         0.7640259522       -0.8336474132        1.6352969438
  O         0.3277672520        0.2230610813       -0.1210121229
  H         0.4160881840       -2.1165337051        2.0674218217
  H         0.3897715874        2.6062073157       -0.6407852636
  O         0.8312505725        0.1592604249       -0.0934460521
  H         1.5433105827        1.5324690208       -1.3689674417
  H         0.1730040358       -0.5267074278       -2.2781992113
  H        -0.5750039203        0.0194804842        1.3614487401
      59
 i =     113, E =     -348.5842981952
  N        -1.4670939847        0.6052799974        1.1754605953
  N        -2.2222035153        2.6758529084       -0.0869231204
  B        -1.0918927505        1.8447775616        0.2174728485
  N        -3.3883092538        4.8738462485       -0.1537458252
  B        -2.1525813611        4.1116004312       -0.0583717156
  N         1.6614166893       -3.8332845322        0.1738287239
  B         2.9157552417       -4.6024399445       -0.0245946972
  N         0.4705419776       -1.7043735838        1.1689918166
  B         1.7726246380       -2.4266660619        0.5252310210
  N         2.0724139135        0.7023217247        1.0886356492
  B         3.1015324575       -0.1169780725        0.5158654348
  N         0.3168696199        2.6266019997        0.4725497588
  B         1.9203616692        1.7884766236        0.0206110510
  N        -0.8744484010        4.8282813355        0.0773445729
  B         0.3799346493        4.1351809582        0.2726905021
  N         4.1727164815       -3.8842905818       -0.0271961013
  B         5.4265851924       -4.6408233884       -0.0251353808
  N         2.9603270972       -1.6505839556        0.3790082087
  B         4.1879962915       -2.4274093194        0.0180848210
  N         4.2111536721        0.4668171827       -0.2524855654
  B         5.4487282887       -0.2761849627       -0.3015965594
  N         3.0194249468        2.6877216694       -0.2617295565
  B         4.2529988784        1.9431497175       -0.2947509071
  N         1.6672002311        4.7920103626        0.0413675233
  B         2.9647125900        4.0972993030       -0.1145827882
  N         6.6976478131       -3.9358541285       -0.0652704118
  B         7.9561546761       -4.6679577090       -0.0445184124
  N         5.4410682410       -1.7343051094       -0.1725577883
  B         6.6977267100       -2.4791384449       -0.1690776958
  N        -5.9157875560        0.4585819893       -0.3823138085
  B        -4.6790741266       -0.2751821364       -0.3470623729
  N        -7.1142983919        2.6776767531       -0.2228828366
  B        -5.8968166290        1.9236005515       -0.2935213320
  N        -8.3835134791        4.8591290259       -0.0893656670
  B        -7.1306827908        4.1266532117       -0.1165875311
  N        -3.3750418641       -3.9086635550       -0.0790959161
  B        -2.1154845734       -4.6221773819       -0.0101028251
  N        -4.6397496970       -1.7430076144       -0.2536416022
  B        -3.3816584430       -2.4499614312       -0.1330292475
  N        -3.4706295019        0.4988108142       -0.3146051559
  B        -2.2559677266       -0.1376710858        0.0766524272
  N        -4.6805553956        2.6952292141       -0.2765127990
  B        -3.4582501483        1.9551285980       -0.2715809469
  N        -5.8896668065        4.8921767801       -0.0606050608
  B        -4.6483351022        4.1406394742       -0.1724392979
  N        -0.8586168002       -3.8409104103        0.1740580416
  B         0.4036237798       -4.5912843738        0.1013430796
  N        -2.1019078135       -1.6436309359        0.0767817341
  B        -0.9506730067       -2.4176704164        0.3757905889
  H         0.2679994621       -0.9200842589       -2.0493238553
  H        -1.7367790536        0.6028467487        2.1754929997
  H         0.7802960275       -0.7688859823        1.7984982962
  O         0.3214657659        0.2314272619       -0.0343177052
  H         0.3400634024       -2.0906080307        2.1069029262
  H         0.4851017153        2.6472659169       -0.5282543372
  O         0.8025295179        0.1646811608       -0.1733135275
  H         1.4720556841        1.4763036895       -1.2508190691
  H         0.0767845211       -0.2718112957       -2.3553236010
  H        -0.7105396420       -0.0662475605        1.2373257038
      59
 i =     114, E =     -348.6514151256
  N        -1.4724150656        0.6042055866        1.1794714484
  N        -2.2276653393        2.6747988373       -0.0896067896
  B        -1.0920572897        1.8387031608        0.2164588429
  N        -3.3942747447        4.8739042211       -0.1541507826
  B        -2.1568347156        4.1108926670       -0.0603754748
  N         1.6578360568       -3.8321424334        0.1748469333
  B         2.9118984542       -4.6029799132       -0.0234966364
  N         0.4680703554       -1.7046809865        1.1728256249
  B         1.7694414704       -2.4278926786        0.5305034629
  N         2.0733134855        0.6995829444        1.0957989429
  B         3.0962518689       -0.1209952334        0.5199468599
  N         0.3109895040        2.6269074683        0.4741231023
  B         1.9171193357        1.7903104894        0.0294239542
  N        -0.8785690242        4.8294180838        0.0769529735
  B         0.3741707274        4.1345341744        0.2750918876
  N         4.1671568873       -3.8846223255       -0.0274012978
  B         5.4228401549       -4.6412991788       -0.0258546489
  N         2.9586689259       -1.6519184501        0.3830192465
  B         4.1845465485       -2.4287074131        0.0197986500
  N         4.2073431630        0.4674826362       -0.2466446871
  B         5.4433664781       -0.2770195347       -0.3024852582
  N         3.0219402639        2.6884258374       -0.2568941233
  B         4.2484283440        1.9427334964       -0.2886591378
  N         1.6626274124        4.7929374789        0.0442186382
  B         2.9606233855        4.0973261068       -0.1111260551
  N         6.6946888045       -3.9354323304       -0.0661666783
  B         7.9521432803       -4.6688048851       -0.0449545520
  N         5.4393258521       -1.7356767661       -0.1730430205
  B         6.6943463437       -2.4800764048       -0.1719559579
  N        -5.9189000514        0.4583094718       -0.3850609576
  B        -4.6828234672       -0.2761069849       -0.3518786220
  N        -7.1205038001        2.6766441033       -0.2259237242
  B        -5.9004498927        1.9237075399       -0.2966647091
  N        -8.3892199962        4.8586704414       -0.0886971470
  B        -7.1344912640        4.1266948304       -0.1178676218
  N        -3.3792998326       -3.9082228702       -0.0801881112
  B        -2.1197066811       -4.6223538490       -0.0103488256
  N        -4.6436775978       -1.7434339246       -0.2565913408
  B        -3.3868438364       -2.4517590114       -0.1351811841
  N        -3.4742548860        0.4994415713       -0.3208582631
  B        -2.2585509465       -0.1384806020        0.0696667480
  N        -4.6838732309        2.6933174375       -0.2789573254
  B        -3.4618576019        1.9545047371       -0.2748820632
  N        -5.8927791908        4.8930150754       -0.0612036350
  B        -4.6516120103        4.1407225698       -0.1728801862
  N        -0.8601456596       -3.8416835317        0.1742670622
  B         0.3997330471       -4.5913241735        0.1025098521
  N        -2.1064001714       -1.6463652148        0.0745206301
  B        -0.9571301285       -2.4191536624        0.3757035241
  H         0.2610119334       -0.9020388709       -2.0526366782
  H        -1.7454415277        0.6003699714        2.1721538404
  H         0.7779715735       -0.7666365776        1.8075038883
  O         0.3211078223        0.2319024550       -0.0293932327
  H         0.3345226524       -2.0858360251        2.1109437844
  H         0.4942504011        2.6487801149       -0.5118341723
  O         0.8008980685        0.1649890655       -0.1778502072
  H         1.4687555172        1.4807209511       -1.2491266251
  H         0.0710750023       -0.2591399992       -2.3604968579
  H        -0.7227825759       -0.0667333796        1.2333412184
      59
 i =     115, E =     -348.7373837856
  N        -1.4801025049        0.6036874628        1.1798987645
  N        -2.2311670925        2.6727658135       -0.0922492358
  B        -1.0953244012        1.8337336267        0.2150176570
  N        -3.3997175756        4.8735724289       -0.1546204509
  B        -2.1620552899        4.1099344219       -0.0626843586
  N         1.6535082055       -3.8316199805        0.1759461592
  B         2.9067956363       -4.6034195496       -0.0224768470
  N         0.4648576763       -1.7039154649        1.1766261923
  B         1.7655860284       -2.4288566252        0.5363220997
  N         2.0720863216        0.6973286890        1.1039996217
  B         3.0917983084       -0.1249913590        0.5246485191
  N         0.3035871688        2.6268500718        0.4822378571
  B         1.9157525634        1.7917675282        0.0386417000
  N        -0.8835307637        4.8295699608        0.0763426708
  B         0.3676898656        4.1346012138        0.2777669202
  N         4.1619121530       -3.8853825742       -0.0276282786
  B         5.4183340130       -4.6411737611       -0.0267577664
  N         2.9560492171       -1.6538098063        0.3877596310
  B         4.1809328565       -2.4298446188        0.0215460171
  N         4.2028166681        0.4670400775       -0.2407994968
  B         5.4381728388       -0.2777368752       -0.3033736004
  N         3.0205776037        2.6887386819       -0.2511424179
  B         4.2445288311        1.9414198516       -0.2825332799
  N         1.6570598871        4.7925321098        0.0475001918
  B         2.9560446919        4.0974723418       -0.1074540463
  N         6.6905540846       -3.9358206687       -0.0672343601
  B         7.9474554062       -4.6693962050       -0.0453782860
  N         5.4358622895       -1.7371258987       -0.1736735658
  B         6.6905557008       -2.4809490954       -0.1750496293
  N        -5.9234124286        0.4576115721       -0.3883818514
  B        -4.6871146058       -0.2769091986       -0.3573493925
  N        -7.1254916762        2.6760607344       -0.2289112417
  B        -5.9051606215        1.9233860155       -0.3001500862
  N        -8.3945417439        4.8586151330       -0.0878640294
  B        -7.1391612590        4.1263719742       -0.1192227174
  N        -3.3841026686       -3.9088011827       -0.0813807211
  B        -2.1244002816       -4.6226764080       -0.0106739538
  N        -4.6483021372       -1.7442346867       -0.2600760420
  B        -3.3927508602       -2.4533284630       -0.1377812980
  N        -3.4781235346        0.4987453867       -0.3279531870
  B        -2.2617131706       -0.1388937783        0.0625734173
  N        -4.6881256572        2.6923492416       -0.2817841411
  B        -3.4661603461        1.9535319510       -0.2789553977
  N        -5.8968992182        4.8932330348       -0.0618492383
  B        -4.6560240962        4.1399553185       -0.1735703812
  N        -0.8635518868       -3.8424672619        0.1742580003
  B         0.3959947482       -4.5914082301        0.1036245806
  N        -2.1118393526       -1.6490262115        0.0717971383
  B        -0.9636276143       -2.4212889322        0.3757281755
  H         0.2532169481       -0.8824461398       -2.0560194556
  H        -1.7557210899        0.5972709023        2.1703524814
  H         0.7748333155       -0.7639629156        1.8198478787
  O         0.3206914850        0.2324551619       -0.0236654080
  H         0.3281062294       -2.0792925340        2.1161985626
  H         0.5060214235        2.6506115040       -0.4967484511
  O         0.7990004688        0.1653471984       -0.1831269757
  H         1.4648578291        1.4862008673       -1.2480568649
  H         0.0640001085       -0.2429295450       -2.3677423631
  H        -0.7351500095       -0.0691987929        1.2284458059
      59
 i =     116, E =     -348.8215841609
  N        -1.4874562256        0.6031519779        1.1790650366
  N        -2.2339825650        2.6710026453       -0.0945923422
  B        -1.0990741011        1.8302025422        0.2138023544
  N        -3.4040840981        4.8730128408       -0.1550631312
  B        -2.1664167439        4.1088422497       -0.0645808270
  N         1.6495656432       -3.8314535330        0.1770236898
  B         2.9022750804       -4.6038019327       -0.0217632225
  N         0.4618699596       -1.7024835308        1.1806809950
  B         1.7620517551       -2.4294874010        0.5416036660
  N         2.0699629468        0.6955775661        1.1112467722
  B         3.0882771728       -0.1278673612        0.5293918466
  N         0.2969054353        2.6267649971        0.4913567203
  B         1.9152363849        1.7921213177        0.0466445218
  N        -0.8882256450        4.8294163016        0.0757139185
  B         0.3618487298        4.1345431181        0.2803448523
  N         4.1576988875       -3.8860348616       -0.0278056103
  B         5.4141854890       -4.6412184883       -0.0275672009
  N         2.9534809213       -1.6555669213        0.3922133973
  B         4.1777220254       -2.4308337662        0.0230018785
  N         4.1989464477        0.4661437870       -0.2363108411
  B         5.4339209292       -0.2785086758       -0.3040539747
  N         3.0181261280        2.6888592359       -0.2460867210
  B         4.2413494951        1.9401643014       -0.2777543454
  N         1.6522103458        4.7917782521        0.0503838432
  B         2.9518962803        4.0976733803       -0.1043465586
  N         6.6865609696       -3.9363204417       -0.0682530330
  B         7.9432138739       -4.6700677703       -0.0456650805
  N         5.4322242662       -1.7380952436       -0.1743547640
  B         6.6870222694       -2.4817160927       -0.1776342112
  N        -5.9277497397        0.4569369068       -0.3915330906
  B        -4.6909239271       -0.2775600853       -0.3621041032
  N        -7.1291968224        2.6757132654       -0.2312685926
  B        -5.9092750965        1.9228754954       -0.3032135724
  N        -8.3985897556        4.8585537105       -0.0872000211
  B        -7.1433286495        4.1261239003       -0.1203620891
  N        -3.3883917651       -3.9097625665       -0.0824125528
  B        -2.1284914095       -4.6229617816       -0.0109979134
  N        -4.6525957233       -1.7449389025       -0.2632354916
  B        -3.3976784040       -2.4545099902       -0.1401176311
  N        -3.4817079019        0.4976533489       -0.3340690765
  B        -2.2643065168       -0.1391197271        0.0567966920
  N        -4.6920494601        2.6917519794       -0.2843841093
  B        -3.4697780065        1.9526240214       -0.2826567376
  N        -5.9008046252        4.8930575578       -0.0624254045
  B        -4.6601590515        4.1391709313       -0.1743173782
  N        -0.8671937816       -3.8431858977        0.1741897903
  B         0.3927325519       -4.5916091803        0.1044687180
  N        -2.1165322206       -1.6510012664        0.0694460079
  B        -0.9691622131       -2.4230964261        0.3759961801
  H         0.2464037269       -0.8651074639       -2.0591021552
  H        -1.7650898141        0.5945074511        2.1693590083
  H         0.7716561667       -0.7618619292        1.8319363857
  O         0.3203191658        0.2329494470       -0.0185431524
  H         0.3223335901       -2.0738099589        2.1209981028
  H         0.5172064151        2.6524906488       -0.4846455584
  O         0.7973034990        0.1656674713       -0.1878458646
  H         1.4612845740        1.4912810197       -1.2477733809
  H         0.0575496087       -0.2279326982       -2.3750004336
  H        -0.7455674305       -0.0718099168        1.2241738268
