       6
 i =        1, E =       -54.8875524054
  C         0.0000265480        0.0000656821       -0.8898391924
  O        -0.0000156638        0.0000048037        1.6282740000
  O         0.0000130777        1.1783700178       -0.8963483197
  O        -0.0000361018       -1.1782437216       -0.8963517343
  H        -0.0000146143        0.6632705712        2.3807069164
  H        -0.0000069118       -0.6632506526        2.3807080724
       6
 i =        2, E =       -54.8990809860
  C         0.0000113755        0.0000613294       -0.8824035552
  O        -0.0000721819        0.0000119763        1.6735311892
  O         0.0000590973        1.1838492666       -0.9010417876
  O        -0.0001084183       -1.1837322853       -0.9010606280
  H        -0.0000208308        0.7635514215        2.3050789721
  H        -0.0000096796       -0.7635190566        2.3050788166
       6
 i =        3, E =       -54.8997336010
  C        -0.0000352869        0.0000255628       -0.8763270646
  O        -0.0000060998        0.0000734399        1.6579388632
  O         0.0002824210        1.1823386451       -0.8994511652
  O        -0.0004501491       -1.1822874713       -0.8994882964
  H        -0.0000122824        0.7728559894        2.2714331716
  H        -0.0000026448       -0.7727605466        2.2713852225
       6
 i =        4, E =       -54.8998356526
  C        -0.0001267967        0.0000039477       -0.8742204727
  O        -0.0000535691        0.0002454344        1.6474385699
  O         0.0017465962        1.1819278268       -0.9019475844
  O        -0.0026662509       -1.1819209148       -0.9018827590
  H        -0.0000065160        0.7743987074        2.2502683160
  H        -0.0000063845       -0.7741085922        2.2500723699
       6
 i =        5, E =       -54.8999093990
  C        -0.0004866781       -0.0000196384       -0.8774146120
  O        -0.0002759056        0.0004617969        1.6496336287
  O         0.0067619216        1.1819006943       -0.8979130119
  O        -0.0098376403       -1.1819437135       -0.8979413035
  H         0.0000099876        0.7743243549        2.2501180741
  H        -0.0000217639       -0.7737812208        2.2497289171
       6
 i =        6, E =       -54.8207255073
  C        -0.0123277955       -0.0010540105       -0.7768171371
  O        -0.0148300446        0.0050362627        1.4438477213
  O         0.2045390786        1.2089312762       -1.0533127386
  O        -0.2598376403       -1.2107685425       -1.0533550288
  H         0.0007643428        0.8255004138        2.3085241387
  H        -0.0005851792       -0.8227416896        2.3064120770
       6
 i =        7, E =       -54.8223283509
  C        -0.0250031360       -0.0019087809       -0.8763282285
  O        -0.0232839871        0.0125331965        1.4882878101
  O         0.3814723515        1.2122376395       -0.9314790576
  O        -0.5098376403       -1.2158281015       -0.9344994015
  H         0.0013328274        0.8306526805        2.3151880293
  H        -0.0011618844       -0.8195935837        2.3067507049
       6
 i =        8, E =       -54.8931732751
  C        -0.0195647918       -0.0030718570       -0.9197577983
  O        -0.0154093446        0.0088750365        1.6389587318
  O         0.1896226106        1.1857065712       -0.8383079823
  O        -0.2598376403       -1.1916312356       -0.8454153253
  H         0.0003371111        0.7903259127        2.2683213683
  H        -0.0012453516       -0.7809178243        2.2615657083
       6
 i =        9, E =       -54.8997195999
  C         0.0094388561        0.0147574029       -0.9036984493
  O        -0.0262951409       -0.0030190727        1.6728410187
  O         0.0810827213        1.1918974821       -0.9315866514
  O        -0.0098376403       -1.1612937871       -0.9120560628
  H         0.0026885731        0.7672109529        2.2750842875
  H         0.0007937778       -0.7703676104        2.2761265491
       6
 i =       10, E =       -54.9000174378
  C         0.0434485891       -0.0037293926       -0.8955643718
  O        -0.1227594507       -0.0080904196        1.6695823723
  O         0.0112363579        1.1720426464       -0.9553807712
  O        -0.0049033773       -1.1821762593       -0.9170492475
  H         0.0040393863        0.7658295062        2.2640965072
  H         0.0014577549       -0.7755671566        2.2690900825
       6
 i =       11, E =       -54.8978965278
  C         0.0104177763       -0.0180358022       -0.8893294575
  O        -0.2978955604       -0.0171956681        1.6514382976
  O         0.0285287696        1.1601007581       -1.0003820433
  O        -0.0197288767       -1.2005648116       -0.8843137141
  H         0.0023371335        0.7669793998        2.2378235085
  H         0.0001913620       -0.7894839820        2.2507173654
       6
 i =       12, E =       -54.8986651927
  C        -0.0246095680       -0.0228598523       -0.8741061698
  O        -0.3501252219       -0.0214816651        1.6711059945
  O         0.0871088209        1.1575890592       -0.9530021241
  O        -0.1003654313       -1.2072634589       -0.8293616745
  H        -0.0354043568        0.7567152515        2.2158830289
  H        -0.0353872425       -0.7875297768        2.2301059998
       6
 i =       13, E =       -54.8703577536
  C        -0.1020931859        0.0077231922       -0.8205597170
  O        -0.2566996539       -0.0378573835        1.7247848249
  O         0.2046121296        1.1893037512       -0.8700864747
  O        -0.3503654313       -1.1734004243       -0.6137859205
  H        -0.1355567636        0.7253183990        2.1616985485
  H        -0.1286785617       -0.7835046236        2.1821834880
       6
 i =       14, E =       -54.8994003657
  C        -0.0334678717       -0.0031566971       -0.8588829561
  O        -0.2469939259       -0.0263141483        1.6789913087
  O         0.1221592949        1.1722791429       -0.9358495266
  O        -0.1744779556       -1.1789841745       -0.7983249346
  H        -0.0705530109        0.7649571588        2.2028795858
  H        -0.0652662780       -0.8056126260        2.2183060731
       6
 i =       15, E =       -54.9004031483
  C        -0.0021117671       -0.0058854839       -0.8837476253
  O        -0.1744880160       -0.0279420350        1.6664769129
  O         0.1225352809        1.1694662606       -0.9425796748
  O        -0.0933108807       -1.1831262327       -0.8796283731
  H        -0.0390619386        0.7492927791        2.2470977689
  H        -0.0367286934       -0.7910215579        2.2613375415
       6
 i =       16, E =       -54.8958276317
  C         0.0734824385       -0.0021415373       -0.9409539641
  O         0.0685162945       -0.0429980956        1.6196999427
  O         0.1793356979        1.1748737308       -0.9426035446
  O         0.0135660751       -1.1830427377       -1.0717259158
  H         0.0085679897        0.7347036096        2.2945788412
  H         0.0078327092       -0.7938127304        2.3184512436
       6
 i =       17, E =       -54.9011926528
  C         0.0498475670       -0.0004087916       -0.9123878000
  O        -0.0848078585       -0.0435743356        1.6548510976
  O         0.1320990119        1.1765865076       -0.9593165649
  O        -0.0262945368       -1.1792071190       -0.9618664443
  H        -0.0121200437        0.7406642572        2.2499657340
  H        -0.0106939647       -0.8027578122        2.2747248241
       6
 i =       18, E =       -54.9019220151
  C         0.0451240802       -0.0015812498       -0.9266571442
  O        -0.0626480463       -0.0398949273        1.6582658783
  O         0.1406583316        1.1762328373       -0.9613635773
  O        -0.0490875016       -1.1784004792       -0.9793767153
  H        -0.0060275330        0.7432579100        2.2534057740
  H        -0.0044458730       -0.8046934306        2.2749326213
       6
 i =       19, E =       -54.9013295967
  C         0.0668578086       -0.0079112889       -1.0111105718
  O         0.1170515811       -0.0280879569        1.6735892571
  O         0.1399281802        1.1763302789       -0.9991761631
  O        -0.0169032375       -1.1822808403       -1.1031641005
  H         0.0392935002        0.7472436901        2.2806643809
  H         0.0390624943       -0.8090917292        2.2898473890
       6
 i =       20, E =       -54.8973478436
  C         0.0734062551       -0.0141134048       -1.1077054207
  O         0.3670515811       -0.0207198456        1.7022293678
  O         0.1585949570        1.1738909447       -1.0164009337
  O        -0.0197921502       -1.1834642757       -1.2276959338
  H         0.1032768401        0.7499390529        2.3121877946
  H         0.1032644598       -0.8157272105        2.3099230175
       6
 i =       21, E =       -54.9022575824
  C         0.0560630376       -0.0071159756       -1.0505785430
  O         0.2263725108       -0.0372817519        1.7031240016
  O         0.1410863748        1.1756100238       -1.0023813024
  O        -0.0421004117       -1.1802748591       -1.1401773110
  H         0.0808001701        0.7395926686        2.2888486366
  H         0.0858924681       -0.8132316849        2.3025349695
       6
 i =       22, E =       -54.9020306252
  C         0.0595317769        0.0019708548       -1.0719159616
  O         0.2809123351       -0.0489784508        1.7252632223
  O         0.1272180020        1.1827223592       -0.9995255550
  O        -0.0331581596       -1.1727125135       -1.1888485378
  H         0.1079500757        0.7295192908        2.3005123697
  H         0.1190833867       -0.8132750775        2.3222468820
       6
 i =       23, E =       -54.9022300645
  C         0.0494513810        0.0005705081       -1.0646720841
  O         0.2846056121       -0.0467813921        1.7394622559
  O         0.1421271822        1.1791724790       -0.9865241432
  O        -0.0473062167       -1.1744247759       -1.1745541820
  H         0.1116192558        0.7308509582        2.3091721952
  H         0.1234468224       -0.8108368306        2.3302103182
       6
 i =       24, E =       -54.9025996086
  C         0.0464727308       -0.0008949806       -1.0670664999
  O         0.3094916838       -0.0487983802        1.7487875386
  O         0.1450194282        1.1762900210       -0.9871813886
  O        -0.0519964026       -1.1759673815       -1.1805214268
  H         0.1199884375        0.7305010106        2.3117575257
  H         0.1323949594       -0.8122638619        2.3366631314
       6
 i =       25, E =       -54.8988589299
  C         0.0517458006       -0.0068435393       -1.0713855058
  O         0.5594916838       -0.0390488520        1.7816723430
  O         0.2097862825        1.1658336714       -0.9885693923
  O        -0.1063007253       -1.1738821868       -1.1930371331
  H         0.1683036604        0.7390588945        2.3032825491
  H         0.1839100650       -0.8144765714        2.3360465429
       6
 i =       26, E =       -54.9013444588
  C         0.0566473163       -0.0022536676       -1.0625397102
  O         0.4594184761       -0.0449384567        1.7726244258
  O         0.1934400335        1.1714161743       -0.9852416619
  O        -0.0921817119       -1.1730076238       -1.1782095178
  H         0.1686135555        0.7317084657        2.3018043175
  H         0.1868328327       -0.8096958010        2.3330210940
       6
 i =       27, E =       -54.9021601627
  C         0.0587944496        0.0005855222       -1.0499994913
  O         0.2654118904       -0.0574054981        1.7250363088
  O         0.1597199563        1.1782882549       -0.9941879950
  O        -0.0432600380       -1.1749123507       -1.1615113287
  H         0.1182697915        0.7283070299        2.2862899605
  H         0.1348079167       -0.8134551758        2.3193761776
       6
 i =       28, E =       -54.8928614765
  C         0.0101622754       -0.0052149351       -1.1180249598
  O         0.1413560939        0.0146572938        1.7602874396
  O        -0.0902800437        1.1824133320       -0.9250273181
  O        -0.0659481119       -1.1833981608       -1.2042110105
  H         0.0721913823        0.7550628934        2.4004872257
  H         0.0364051830       -0.8167737893        2.4109839433
       6
 i =       29, E =       -54.8970997959
  C         0.0420832571        0.0008074640       -1.0423511788
  O        -0.1086439061       -0.0489211077        1.6445859306
  O         0.0052084033        1.1872407774       -0.9786078902
  O         0.0314713624       -1.1846622406       -1.1487862074
  H         0.0162541971        0.7419501891        2.2850581144
  H         0.0155930943       -0.8308672638        2.3178952533
       6
 i =       30, E =       -54.8963203025
  C         0.0546144766        0.0035527271       -1.0113648144
  O         0.1109013409       -0.0955006467        1.6814124451
  O         0.1885809461        1.1778584201       -1.0302006612
  O         0.0213785557       -1.1697585794       -1.1275764666
  H         0.0550946248        0.7168678550        2.2062625507
  H         0.0810721788       -0.8256393903        2.2544391252
       6
 i =       31, E =       -54.8934513413
  C         0.0498705280        0.0027548225       -1.0161859888
  O         0.3609013409       -0.1002028987        1.7396471716
  O         0.2724602794        1.1677609419       -1.0370320242
  O        -0.0220684675       -1.1639481442       -1.1402398499
  H         0.1152453082        0.7068534880        2.2066747825
  H         0.1500816078       -0.8144439214        2.2596893429
       6
 i =       32, E =       -54.9003133887
  C         0.0104814285        0.0026028754       -1.0505957545
  O         0.4669798488       -0.0521154982        1.8005929776
  O         0.1729813903        1.1594659587       -1.0073248301
  O        -0.0863512278       -1.1681874277       -1.1743890289
  H         0.1301959835        0.7246804480        2.2824579252
  H         0.1027543360       -0.8160521635        2.3230416924
       6
 i =       33, E =       -54.9017795069
  C         0.0089240234        0.0059478138       -1.0570290921
  O         0.4315844587       -0.0411730363        1.8147912017
  O         0.1026789986        1.1768011183       -0.9610325069
  O        -0.0782145757       -1.1680529781       -1.1848643889
  H         0.1087922659        0.7379976705        2.3151041090
  H         0.1120190808       -0.8095343280        2.3518550290
       6
 i =       34, E =       -54.9006556879
  C         0.0647323254        0.0004964907       -1.0488190349
  O         0.2572543123       -0.0591127940        1.7597222975
  O         0.0887717035        1.1924410389       -0.9577325074
  O        -0.0129003206       -1.1770306248       -1.1672017546
  H         0.0638021987        0.7370251141        2.2943899875
  H         0.1166351415       -0.8098697705        2.3426033370
       6
 i =       35, E =       -54.8976779755
  C         0.1144687667       -0.0110042015       -1.0444852894
  O         0.0072543123       -0.0756139887        1.6794166438
  O         0.0452348116        1.2047642040       -0.9607335553
  O         0.0688326597       -1.1932688855       -1.1465403965
  H        -0.0024932233        0.7367297047        2.2687677805
  H         0.1144919484       -0.8089829339        2.3308833749
       6
 i =       36, E =       -54.9009035256
  C         0.0725445857       -0.0062239176       -1.0482332472
  O         0.1626275945       -0.0573129913        1.7157127628
  O         0.0942524547        1.1874500185       -0.9897576677
  O         0.0109814335       -1.1848705841       -1.1523035175
  H         0.0356159660        0.7384392775        2.2690745470
  H         0.1160537788       -0.8033107674        2.3175486629
       6
 i =       37, E =       -54.9013344488
  C         0.0775748134        0.0064396755       -1.0467795944
  O         0.0988277584       -0.0526926971        1.7008859216
  O         0.0970289776        1.1945441320       -0.9796719939
  O         0.0462802882       -1.1730773892       -1.1624416285
  H         0.0221639465        0.7378749535        2.2700589579
  H         0.1168361026       -0.7991195599        2.3207227959
       6
 i =       38, E =       -54.9021734086
  C         0.0703639826        0.0060279418       -1.0495035687
  O         0.1243154275       -0.0525285827        1.7267723437
  O         0.1022386687        1.1849741706       -0.9714279279
  O         0.0474915659       -1.1721086740       -1.1689535834
  H         0.0267426562        0.7349703088        2.2926319820
  H         0.1185029696       -0.7991324890        2.3522920252
       6
 i =       39, E =       -54.8978484118
  C         0.0389297297       -0.0062530389       -1.0734520616
  O         0.3172339756       -0.0689888867        1.8616189056
  O         0.1578193195        1.1311709545       -0.9602329273
  O         0.0287381078       -1.1756215384       -1.2165787168
  H         0.0666663038        0.7148954016        2.3952553627
  H         0.1271556809       -0.8095550419        2.5125805406
       6
 i =       40, E =       -54.9016740132
  C         0.0561525388       -0.0034262537       -1.0655050837
  O         0.2107373178       -0.0523652870        1.7834886537
  O         0.1098237930        1.1665839961       -0.9721691595
  O         0.0358251604       -1.1785049811       -1.1917761007
  H         0.0440134418        0.7338796668        2.3371328432
  H         0.1269297529       -0.8021275907        2.4131112225
       6
 i =       41, E =       -54.9017125858
  C         0.0555308598       -0.0016057049       -1.0651566303
  O         0.2595531992       -0.0446523600        1.8080222487
  O         0.1136130260        1.1693978161       -0.9682020337
  O         0.0263663307       -1.1758030807       -1.1913055667
  H         0.0527145052        0.7383196732        2.3572414224
  H         0.1282271461       -0.7999997345        2.4326479848
       6
 i =       42, E =       -54.9024118669
  C         0.0773202242        0.0038059156       -1.0498989002
  O         0.2355758148       -0.0418657982        1.7899703312
  O         0.1378887194        1.1809800219       -0.9774726639
  O         0.0288027524       -1.1713446468       -1.1655964016
  H         0.0428495634        0.7431227909        2.3434160785
  H         0.1238917984       -0.7960879251        2.4127927301
       6
 i =       43, E =       -54.9025372323
  C         0.0849769139        0.0015274696       -1.0437566259
  O         0.2316462479       -0.0438146916        1.7891320351
  O         0.1398604985        1.1803302269       -0.9776649785
  O         0.0372980171       -1.1754264106       -1.1606040667
  H         0.0406478410        0.7439076081        2.3414508988
  H         0.1210305223       -0.7961834910        2.4128576704
       6
 i =       44, E =       -54.9022112008
  C         0.1225849551       -0.0056511920       -1.0112559268
  O         0.2292071689       -0.0518802024        1.7937323841
  O         0.1473814118        1.1785623482       -0.9717254164
  O         0.0603576803       -1.1861239060       -1.1415961814
  H         0.0354430877        0.7446546311        2.3397358073
  H         0.1099760482       -0.7963174126        2.4210968513
       6
 i =       45, E =       -54.9026802925
  C         0.0994416386       -0.0020996745       -1.0327671402
  O         0.2347671265       -0.0496329930        1.7973774524
  O         0.1431653418        1.1782587968       -0.9739467757
  O         0.0475950307       -1.1793696218       -1.1563527213
  H         0.0406543334        0.7421615415        2.3453452479
  H         0.1162685397       -0.7969135840        2.4244532112
       6
 i =       46, E =       -54.8932426981
  C        -0.1505583614        0.0441097213       -1.1848008741
  O         0.2765307041       -0.0367563597        1.8326034299
  O         0.0671505575        1.1987079055       -0.9796455987
  O        -0.0627587081       -1.1166733974       -1.2715549265
  H         0.0763230765        0.7252727516        2.3827807672
  H         0.1608183808       -0.8123640104        2.4488330033
       6
 i =       47, E =       -54.9016548484
  C         0.0363359271        0.0136365580       -1.0731483851
  O         0.2453462388       -0.0499744307        1.8122858070
  O         0.1064390265        1.1859336031       -0.9768603745
  O         0.0177982748       -1.1611573664       -1.1945435034
  H         0.0468272291        0.7372598260        2.3595668039
  H         0.1293446675       -0.8010369271        2.4375997252
       6
 i =       48, E =       -54.8971742411
  C         0.2788340126       -0.0476696141       -0.9037442632
  O         0.2017506316       -0.0640975521        1.7853203590
  O         0.2335089776        1.1589684399       -0.9652722554
  O         0.1377751661       -1.2353429754       -1.0422446391
  H         0.0163725060        0.7524877716        2.3229393628
  H         0.0713307478       -0.7875646781        2.4244535411
       6
 i =       49, E =       -54.9014458045
  C         0.1373768165       -0.0185110629       -1.0013362784
  O         0.2343129581       -0.0535272284        1.8091086286
  O         0.1700189395        1.1652035359       -0.9738002034
  O         0.0789980537       -1.1989545623       -1.1252243210
  H         0.0360435197        0.7452282892        2.3492752916
  H         0.1028047780       -0.7941720776        2.4389126274
       6
 i =       50, E =       -54.8970824131
  C        -0.1126231835        0.0589824991       -1.1835223584
  O         0.2670131741       -0.0310545102        1.8359378674
  O         0.0306225350        1.2144156033       -0.9849732334
  O        -0.0752557818       -1.1048076683       -1.2593525107
  H         0.0599547805        0.7345680984        2.3931950334
  H         0.1629727457       -0.8011982130        2.4481088959
       6
 i =       51, E =       -54.9012538757
  C         0.0307594172        0.0286978276       -1.0815838621
  O         0.2442845230       -0.0417475787        1.8163229453
  O         0.1093473493        1.1988760216       -0.9792533742
  O         0.0060952479       -1.1452562847       -1.1892237321
  H         0.0459113796        0.7413117591        2.3665464153
  H         0.1304266250       -0.7953336906        2.4377744156
       6
 i =       52, E =       -54.8979681656
  C         0.2807594172       -0.0510699447       -0.8962504092
  O         0.2106924133       -0.0521787674        1.7933126240
  O         0.2597785181        1.1535477713       -0.9694085081
  O         0.1364782298       -1.2410078637       -1.0169450289
  H         0.0145134738        0.7616382664        2.3294424762
  H         0.0680735824       -0.7805516640        2.4251776515
       6
 i =       53, E =       -54.9018500453
  C         0.1512207443       -0.0135920119       -0.9907541971
  O         0.2338785405       -0.0519009536        1.8136812672
  O         0.1821835420        1.1718374824       -0.9769421423
  O         0.0735138506       -1.1954049891       -1.0944192627
  H         0.0303369609        0.7485988714        2.3511821922
  H         0.0970328523       -0.7907122244        2.4411332320
       6
 i =       54, E =       -54.9017392789
  C         0.0587255436        0.0183115653       -1.0511749013
  O         0.2412164677       -0.0418340459        1.8178750140
  O         0.1370662987        1.1935484993       -0.9802986020
  O         0.0058870126       -1.1575557739       -1.1283465337
  H         0.0365721898        0.7454564987        2.3620204198
  H         0.1173726283       -0.7921179810        2.4368318582
       6
 i =       55, E =       -54.9025355002
  C         0.0959427261       -0.0008737835       -1.0236159730
  O         0.2376029703       -0.0472512827        1.8200757449
  O         0.1539534156        1.1797039686       -0.9772441989
  O         0.0322370961       -1.1801390680       -1.1121765989
  H         0.0337648855        0.7462680752        2.3602145908
  H         0.1076106163       -0.7919803506        2.4439303881
       6
 i =       56, E =       -54.9025654871
  C         0.0892864163       -0.0011234177       -1.0348441359
  O         0.2366478836       -0.0483797464        1.8224897159
  O         0.1397906954        1.1799181850       -0.9784741086
  O         0.0338211667       -1.1797970266       -1.1182106643
  H         0.0348553446        0.7447625886        2.3629446775
  H         0.1083000029       -0.7925282732        2.4481335098
       6
 i =       57, E =       -54.9023442114
  C         0.1142643656       -0.0039843666       -1.0329686358
  O         0.2323308436       -0.0527748353        1.8242176048
  O         0.1295189087        1.1809440331       -0.9775039668
  O         0.0649408105       -1.1814741182       -1.1071597013
  H         0.0353612132        0.7431005849        2.3620336783
  H         0.0988163760       -0.7924996584        2.4552116131
