  58
G(CENSO)=       -1506.76957890  G(xTB)=         -95.72294467        !CONF1
C   -0.0638966855   0.7999005151   0.7026960015
H   -0.0609107138   1.8632760584   0.9231276262
C   -1.2494775041   0.0774650393   0.5949075032
C   -1.2055383223  -1.2995147243   0.3671512776
H   -2.1359454025  -1.8522850530   0.2994766007
C    0.0211462920  -1.9469878583   0.2309558624
C    1.2102209315  -1.2160585611   0.3269879697
H    2.1535133328  -1.7476994329   0.2489212904
C    1.1677820294   0.1551334190   0.5602116533
O   -1.1114136282  -4.0448140369  -0.0287311735
C    0.0843694208  -3.3947590804  -0.0096851752
N    1.1503110572  -4.0740742779  -0.1911407749
C    0.7450245728  -5.4951765871  -0.3219640748
C   -0.7985367787  -5.4127739112  -0.4214542154
H   -1.3224751371  -6.0889632187   0.2595843373
H   -1.1642754151  -5.5580050752  -1.4449337572
C    1.3656731594  -6.1083391650  -1.5720937853
H    2.4572796611  -6.1277621678  -1.4884474364
H    1.0129472609  -7.1376114684  -1.7056190615
H    1.0947710406  -5.5316084585  -2.4626983364
C    1.1915172550  -6.2421376222   0.9361057410
H    2.2787019317  -6.1818270806   1.0514591837
H    0.7239551428  -5.8110332996   1.8284978397
H    0.9072971569  -7.2987279056   0.8711448265
C   -2.5993360445   0.7084326652   0.7464037873
O   -3.5796318716   0.0539413676   1.1065147399
N   -2.6838366861   2.0358438501   0.4793052215
H   -1.9373267092   2.4894895208  -0.0282725969
C   -3.9740801498   2.6968099131   0.5198040928
H   -4.4130432635   2.5708991665   1.5162717413
C   -3.8105781060   4.1825538933   0.2042323207
H   -4.7796499791   4.6862349372   0.2535781928
H   -3.3965301238   4.3230828355  -0.8004957425
H   -3.1406812606   4.6490203021   0.9331974676
C   -4.9291339981   2.0706136145  -0.4976628982
O   -4.5988701725   1.6143007641  -1.5695302979
O   -6.1960027342   2.1606410921  -0.0677013675
C   -7.2045366441   1.6738931325  -0.9864790189
H   -7.0515771173   0.6096032110  -1.1856788312
H   -8.1581968097   1.8331890085  -0.4823031743
H   -7.1693236617   2.2360369580  -1.9240062678
C    2.4017680347   0.9902516881   0.7091938190
O    2.3924242063   2.0435927592   1.3496578599
N    3.5286429573   0.5269597419   0.1122930247
H    3.4569749273  -0.1920360989  -0.5941286614
C    4.7346539109   1.3335827273   0.1356507427
H    5.0253533047   1.5183809783   1.1762670838
C    5.8605241900   0.6115787250  -0.6021046883
H    6.7745159464   1.2107618545  -0.5727406825
H    5.5897804799   0.4405219272  -1.6499811204
H    6.0637777559  -0.3524328216  -0.1254866760
C    4.4844763434   2.6867628664  -0.5326049698
O    3.7522677777   2.8653691542  -1.4805692193
O    5.2432353082   3.6372602935   0.0312294660
C    5.1540219844   4.9499932489  -0.5750494227
H    5.8296133559   5.5828673044   0.0012229942
H    5.4688016477   4.9083760815  -1.6215852602
H    4.1295540877   5.3267244444  -0.5101372024
  58
G(CENSO)=       -1506.76916862  G(xTB)=         -95.72112559        !CONF2
C    0.0070983988   0.8084304830   0.6879788015
H   -0.0322408174   1.8788530642   0.8666948885
C   -1.1531399850   0.0388595705   0.5932929387
C   -1.0574995953  -1.3397640274   0.4203424417
H   -1.9611162767  -1.9372569952   0.3620151303
C    0.1941472795  -1.9495025365   0.3262418110
C    1.3547012121  -1.1750249537   0.4071244664
H    2.3208443762  -1.6665356227   0.3632843011
C    1.2602399585   0.2053343591   0.5862903580
O    1.5404199875  -3.9114397080   0.0230081279
C    0.2804538819  -3.4054937357   0.1503901064
N   -0.7067701972  -4.2121955733   0.0982351338
C   -0.1546695746  -5.5637291527  -0.1620348162
C    1.3714669235  -5.3589241666   0.0064292625
H    1.9651892481  -5.7601177579  -0.8195425509
H    1.7475155613  -5.7495553085   0.9595124150
C   -0.7115555334  -6.5635411963   0.8447839944
H   -0.5040382524  -6.2383392215   1.8696573698
H   -1.7951413712  -6.6644733295   0.7248066829
H   -0.2552910527  -7.5487235842   0.6936710844
C   -0.5166130106  -5.9650451297  -1.5932327376
H   -1.6037640217  -5.9852872177  -1.7211649470
H   -0.0963475761  -5.2530306490  -2.3124451670
H   -0.1210973551  -6.9621031237  -1.8186347518
C   -2.5251794406   0.6297253682   0.7066494463
O   -3.4888922003  -0.0438493892   1.0756255746
N   -2.6482804085   1.9446877169   0.3971353256
H   -1.9099100143   2.4091915695  -0.1124735906
C   -3.9583374607   2.5672070104   0.4126499508
H   -4.3936813580   2.4668668269   1.4136851556
C   -3.8399196731   4.0435550307   0.0391088789
H   -4.8236255684   4.5196887991   0.0710828810
H   -3.4313873820   4.1570393035  -0.9712277805
H   -3.1837061078   4.5580299824   0.7479926602
C   -4.8931681906   1.8725450625  -0.5788301211
O   -4.5510777066   1.4026867670  -1.6411514030
O   -6.1594924886   1.9189939675  -0.1406095093
C   -7.1520910192   1.3602872628  -1.0354071344
H   -6.9541926917   0.2977797218  -1.2019108850
H   -8.1083426339   1.4941141486  -0.5286755744
H   -7.1477154567   1.8931213197  -1.9905229922
C    2.4617938188   1.0891680762   0.7168095540
O    2.4062303743   2.1680523519   1.3102016751
N    3.6147684658   0.6390543573   0.1592473178
H    3.5782094986  -0.1067166382  -0.5216197929
C    4.7918346550   1.4872945831   0.1659943243
H    5.0452903745   1.7433402341   1.2010697989
C    5.9623643264   0.7630488300  -0.4963657283
H    6.8552633880   1.3934756206  -0.4753342473
H    5.7297293368   0.5239814236  -1.5401420878
H    6.1818033351  -0.1651319100   0.0403760002
C    4.5168705457   2.7897672057  -0.5877518514
O    3.7920768641   2.8917214302  -1.5526312606
O    5.2447098162   3.7915981272  -0.0744660105
C    5.1337156577   5.0620921800  -0.7619067172
H    5.7875308718   5.7447686486  -0.2183099502
H    5.4626799924   4.9633106593  -1.8002438800
H    4.1003624758   5.4183154829  -0.7321356005
  58
G(CENSO)=       -1506.76873607  G(xTB)=         -95.72225724        !CONF3
C   -0.2151169790   0.6683296821   0.4887956813
H   -0.2809904780   1.7499261827   0.5586902335
C   -1.3499946810  -0.1298858601   0.3741788927
C   -1.2144405451  -1.5131833431   0.2415407364
H   -2.1052633298  -2.1226824026   0.1375683835
C    0.0515612193  -2.0960654694   0.2510422572
C    1.1894955850  -1.2911531223   0.3710819581
H    2.1622048747  -1.7721891454   0.4022417938
C    1.0575425988   0.0899697915   0.4762891657
O   -0.9440210247  -4.2750677757   0.1397542603
C    0.2096977455  -3.5524742647   0.1400196735
N    1.3200810296  -4.1769920053   0.0519665090
C    1.0045387904  -5.6266695515   0.0322421364
C   -0.5362738816  -5.6487473133  -0.1248663536
H   -1.0448386262  -6.2974229902   0.5935433044
H   -0.8540836572  -5.9003151386  -1.1436576256
C    1.7067287967  -6.3047855179  -1.1384531306
H    1.4372944695  -5.8226710872  -2.0840637115
H    2.7937204598  -6.2511371008  -1.0178279098
H    1.4188419172  -7.3610243149  -1.1936047358
C    1.4455328886  -6.2336546821   1.3653710859
H    2.5218177238  -6.0951989437   1.5113497317
H    0.9184773261  -5.7573086095   2.1997065652
H    1.2280633618  -7.3077833305   1.3846320731
C   -2.7391943146   0.4313126405   0.3486614314
O   -3.6629570344  -0.1631241748  -0.2127149413
N   -2.9362446053   1.6088898802   0.9847094000
H   -2.1781851899   2.0811707641   1.4546239286
C   -4.2412901125   2.2408199396   0.9623590900
H   -4.9894353247   1.5632483987   1.3928066489
C   -4.2029920636   3.5464178319   1.7542088488
H   -5.1899569338   4.0165924187   1.7504860730
H   -3.4812993200   4.2445001821   1.3162679725
H   -3.9212606274   3.3472507156   2.7930519906
C   -4.6560514537   2.5422092055  -0.4778955986
O   -3.9011946606   2.8782083453  -1.3625189227
O   -5.9879107271   2.4535689250  -0.6078507950
C   -6.5124143799   2.8020117144  -1.9121393592
H   -6.1080739686   2.1295133198  -2.6737493332
H   -7.5931815883   2.6807123225  -1.8327101626
H   -6.2612276572   3.8372296653  -2.1599353794
C    2.2316361981   1.0089693756   0.6185775744
O    2.1175656267   2.1201822393   1.1408379405
N    3.4254696953   0.5522827102   0.1645748673
H    3.4502495156  -0.2367124971  -0.4661188876
C    4.5907548114   1.4149531595   0.2149760410
H    4.7614879791   1.7286331454   1.2512481053
C    5.8152550661   0.6714486413  -0.3152698611
H    6.6979018477   1.3143151644  -0.2614284385
H    5.6656130074   0.3722248022  -1.3586813227
H    6.0011998292  -0.2226766601   0.2876938883
C    4.3638543171   2.6718227672  -0.6266747728
O    3.7249874289   2.7102418659  -1.6546597664
O    5.0297934478   3.7124375098  -0.1058133945
C    4.9603629176   4.9436829883  -0.8662466894
H    3.9235778353   5.2831099709  -0.9412714780
H    5.5572704676   5.6647352811  -0.3069421041
H    5.3764337842   4.7971966573  -1.8670383617
  58
G(CENSO)=       -1506.76852224  G(xTB)=         -95.72137256        !CONF4
C   -0.0126721982   0.8158380974   0.7637463400
H   -0.0039909015   1.8735234081   1.0102444820
C   -1.2018632567   0.1028242423   0.6335404785
C   -1.1641553091  -1.2688918040   0.3747271947
H   -2.0972815585  -1.8147363922   0.2904524136
C    0.0594560079  -1.9202939223   0.2303515383
C    1.2520667835  -1.1984082835   0.3480790951
H    2.1927756567  -1.7337374474   0.2639641336
C    1.2161344872   0.1674752104   0.6117652428
O   -1.0828070031  -4.0081615676  -0.0647488708
C    0.1156448832  -3.3633690969  -0.0385413304
N    1.1781709925  -4.0435851278  -0.2361132393
C    0.7663079758  -5.4609442985  -0.3873931066
C   -0.7765856803  -5.3694851761  -0.4852022483
H   -1.3039241360  -6.0568053033   0.1818680725
H   -1.1426046332  -5.4920132741  -1.5115749636
C    1.3838289419  -6.0599764313  -1.6457531522
H    1.1159273454  -5.4699213249  -2.5284944152
H    2.4753051136  -6.0862515884  -1.5623363547
H    1.0258227982  -7.0855096518  -1.7931902171
C    1.2092285620  -6.2270806180   0.8603958298
H    2.2966270164  -6.1731335791   0.9766711895
H    0.7434528338  -5.8060936655   1.7585352837
H    0.9203070787  -7.2814384371   0.7811215994
C   -2.5499837601   0.7360019817   0.7926658547
O   -3.5361498551   0.0755643726   1.1245291810
N   -2.6268443819   2.0714443606   0.5654080099
H   -1.8751602820   2.5364028061   0.0761614179
C   -3.9155884405   2.7349390734   0.6116314590
H   -4.3681892323   2.5755397943   1.5970835136
C   -3.7437128176   4.2303089810   0.3509361177
H   -4.7120991058   4.7349384535   0.4036571783
H   -3.3145553776   4.4048365153  -0.6420943845
H   -3.0835240746   4.6688876669   1.1055874615
C   -4.8583327238   2.1476407520  -0.4400131686
O   -4.5138496500   1.7243453618  -1.5210332717
O   -6.1309654727   2.2308725097  -0.0266749304
C   -7.1281440607   1.7806181818  -0.9761401558
H   -6.9793046287   0.7220117874  -1.2062663202
H   -8.0885669567   1.9310445754  -0.4822078553
H   -7.0739757457   2.3717153770  -1.8947194663
C    2.4542710715   0.9911495288   0.7871164398
O    2.4481202967   2.0289339095   1.4533629235
N    3.5789761769   0.5410046689   0.1789971630
H    3.5120945825  -0.1720032387  -0.5337559320
C    4.8012081252   1.3230073947   0.2491904464
H    5.0937030968   1.4419914804   1.2992145876
C    5.9159022956   0.6190055960  -0.5226856324
H    6.8383605974   1.2021240783  -0.4595145153
H    5.6479170258   0.5029893915  -1.5787080980
H    6.1019042363  -0.3703220919  -0.0931191834
C    4.6369920283   2.7443564264  -0.2879395458
O    5.2863825778   3.6831175653   0.1191640883
O    3.7636466596   2.8102602527  -1.3021491452
C    3.5833672463   4.1233420068  -1.8846432204
H    3.2165765881   4.8240629348  -1.1293695639
H    4.5262272682   4.4880820488  -2.3018256682
H    2.8425609431   3.9921507092  -2.6741374448
  58
G(CENSO)=       -1506.76845598  G(xTB)=         -95.72175110        !CONF5
C   -0.3871094776   0.7752787762   0.5393763297
H   -0.5042664603   1.8477562773   0.6633201009
C   -1.4829474814  -0.0775843032   0.4420127043
C   -1.2819772510  -1.4403002772   0.2129537409
H   -2.1432290513  -2.0915732343   0.1144212673
C    0.0112427352  -1.9477786262   0.1052815815
C    1.1103315505  -1.0896763919   0.2204562728
H    2.1030815710  -1.5121522137   0.0998699532
C    0.9127562537   0.2705168665   0.4370659698
O   -0.8773750693  -4.1550444987  -0.1939493224
C    0.2393950040  -3.3785975502  -0.1378976742
N    1.3780749087  -3.9368590718  -0.2872868715
C    1.1341395021  -5.3921869795  -0.4395357634
C   -0.4057445567  -5.4775629579  -0.5840650637
H   -0.8720376365  -6.2126051286   0.0776604944
H   -0.7242076982  -5.6527905064  -1.6185004866
C    1.8537120757  -5.9216005876  -1.6747780882
H    1.5461318015  -5.3695584046  -2.5690524244
H    2.9379806654  -5.8214017068  -1.5598154666
H    1.6203980590  -6.9821597445  -1.8244490509
C    1.6229451465  -6.0987496152   0.8263075186
H    2.6935500933  -5.9227366158   0.9736839380
H    1.0862236662  -5.7292577928   1.7074284391
H    1.4568627980  -7.1792091486   0.7464208757
C   -2.8992027414   0.4061375336   0.5202501806
O   -3.8176062348  -0.2043937242  -0.0322061343
N   -3.1258146519   1.5314062742   1.2370243529
H   -2.3670388268   2.0292179992   1.6782988401
C   -4.4567273195   2.1041912743   1.2928030604
H   -5.1622687617   1.3608849713   1.6842895016
C   -4.4554457307   3.3446594446   2.1839644231
H   -3.7773600846   4.1075289436   1.7859413421
H   -4.1374532416   3.0785889360   3.1969618551
H   -5.4618768286   3.7677273409   2.2400910627
C   -4.9211968825   2.4963701630  -0.1103539068
O   -4.2003603277   2.9088560683  -0.9909809123
O   -6.2540772169   2.3860721879  -0.2082456380
C   -6.8246046688   2.8129951706  -1.4694546016
H   -7.8996664345   2.6609522046  -1.3685137480
H   -6.6031087651   3.8687621190  -1.6496559511
H   -6.4284635395   2.2055115047  -2.2878655305
C    2.0362961302   1.2593891963   0.5235565953
O    1.8545622035   2.4563347170   0.2861068551
N    3.2495853143   0.7883937519   0.8926367395
H    3.3957593249  -0.1938900905   1.0695650192
C    4.3989147497   1.6726196628   0.9192112355
H    4.2068143668   2.5096602583   1.6017052103
C    5.6382083250   0.9023133191   1.3714138938
H    5.4787680269   0.4893989950   2.3725450059
H    6.5027663321   1.5703101378   1.4092120118
H    5.8589937075   0.0832315368   0.6783598717
C    4.6509405607   2.2513149247  -0.4737078947
O    4.4670056948   1.6601200200  -1.5139857396
O    5.1724434523   3.4830992614  -0.3809856543
C    5.5323268138   4.1049102599  -1.6390010533
H    5.9413826004   5.0805231410  -1.3745394333
H    6.2827707368   3.5037609173  -2.1600372758
H    4.6464692737   4.2205668701  -2.2694840589
  58
G(CENSO)=       -1506.76827215  G(xTB)=         -95.72052676        !CONF6
C    0.0989583710   0.6477380168  -0.5406667123
H    0.0765457282   1.7276701787  -0.6519371309
C   -1.1179207105  -0.0337160739  -0.5567189512
C   -1.1403591139  -1.4198943938  -0.4014166194
H   -2.0729389649  -1.9714825499  -0.4554543416
C    0.0531540910  -2.1191750257  -0.2030171029
C    1.2649425745  -1.4287584563  -0.1602797458
H    2.1923765174  -1.9657929651   0.0080920222
C    1.2922587088  -0.0483024684  -0.3438049214
O   -1.1872473954  -4.1641503385  -0.0212994763
C    0.0444232225  -3.5791939360  -0.0423364663
N    1.0728719160  -4.3230998110   0.0890054941
C    0.5859559508  -5.7073780863   0.3055775701
C   -0.9282880443  -5.5982152140   0.0006989528
H   -1.5674584996  -6.0463292563   0.7663797041
H   -1.1900558157  -6.0002524722  -0.9854171902
C    1.2924078175  -6.6705664229  -0.6412719367
H    1.1608993005  -6.3578535385  -1.6824526410
H    2.3644125872  -6.7058009759  -0.4213981185
H    0.8847840504  -7.6818224348  -0.5282217796
C    0.8425700411  -6.0846722941   1.7658369467
H    0.4931519973  -7.1051418494   1.9608057784
H    1.9127721933  -6.0347088756   1.9913902608
H    0.3147933490  -5.4010937346   2.4404488530
C   -2.3578506834   0.7761797496  -0.7778161299
O   -2.3179592333   1.8725043953  -1.3400895317
N   -3.5261230167   0.2363427068  -0.3466133574
H   -3.5065581046  -0.5218353875   0.3209625825
C   -4.7550581576   0.9988729735  -0.4635619986
H   -4.9143493420   1.2644769620  -1.5148770278
C   -5.9325703579   0.1737555602   0.0522373464
H   -6.0233484501  -0.7511439852  -0.5256006382
H   -6.8625089460   0.7390772009  -0.0518634014
H   -5.7956246641  -0.0788434238   1.1096587038
C   -4.6599144910   2.2959689642   0.3410658001
O   -4.0567309597   2.4205980027   1.3836105988
O   -5.3948560076   3.2596120084  -0.2321692461
C   -5.4479418002   4.5164977549   0.4867068209
H   -5.8857460796   4.3697835610   1.4781583493
H   -4.4439452324   4.9387785689   0.5831261798
H   -6.0796358796   5.1696907445  -0.1160474589
C    2.6281481760   0.6294226014  -0.2825022409
O    3.5743784955   0.1329945549   0.3331187995
N    2.7511348739   1.8002376247  -0.9494289928
H    1.9739160419   2.1946209854  -1.4576927660
C    3.9939114438   2.5452956786  -0.8961432117
H    4.8163282624   1.9226775753  -1.2701971353
C    3.8777766808   3.8151695835  -1.7372479453
H    4.8187373822   4.3710123668  -1.7092449940
H    3.0785154602   4.4608320927  -1.3572998203
H    3.6622444128   3.5565976178  -2.7788491714
C    4.3165972658   2.9295864353   0.5479709298
O    3.4967309108   3.2230865091   1.3887896547
O    5.6441058989   2.9664423468   0.7346080498
C    6.0790274658   3.4006195322   2.0461232106
H    5.7244552434   4.4152909235   2.2485087611
H    5.7053578006   2.7167192301   2.8132109765
H    7.1687057183   3.3767974500   2.0134510753
  58
G(CENSO)=       -1506.76825679  G(xTB)=         -95.72140934        !CONF7
C    0.1985698959   1.1071093662  -0.4998846948
H    0.1395109646   2.1913051793  -0.5179737599
C   -0.9997791138   0.3876994823  -0.4802852839
C   -0.9717277973  -1.0034155321  -0.4627488161
H   -1.8822890531  -1.5914602186  -0.4019750374
C    0.2524501032  -1.6797522870  -0.4910457862
C    1.4439487405  -0.9590150741  -0.5389791381
H    2.3999396281  -1.4693720170  -0.5752150470
C    1.4190976357   0.4371432631  -0.5325503470
O    1.4891394790  -3.7319100141  -0.3850406196
C    0.2622792860  -3.1485409345  -0.4681183263
N   -0.7688774030  -3.9003524696  -0.5136235525
C   -0.2931680536  -5.3005700057  -0.3941953889
C    1.2440318162  -5.1618766108  -0.5246515188
H    1.6147777910  -5.4686620942  -1.5098520081
H    1.8030289287  -5.6791669518   0.2598006709
C   -0.6983526289  -5.8313897472   0.9820786258
H   -0.2526123384  -5.2233754802   1.7773736847
H   -1.7869711059  -5.8064190281   1.0965265966
H   -0.3597648882  -6.8666217314   1.1051286729
C   -0.8857465021  -6.1559002564  -1.5081460525
H   -1.9750431042  -6.2107314012  -1.4114625561
H   -0.6442410313  -5.7353417997  -2.4900267307
H   -0.4845735064  -7.1748167144  -1.4592579508
C   -2.2733922552   1.1765874956  -0.4443215163
O   -2.3018238196   2.3303171788  -0.0077017026
N   -3.3832072203   0.5724180036  -0.9259811567
H   -3.3452555329  -0.3650484033  -1.2973223592
C   -4.6650830291   1.2488118212  -0.8791789959
H   -4.6009872337   2.2031704066  -1.4167481148
C   -5.7431397377   0.3668218591  -1.5065927584
H   -6.7078090820   0.8807493221  -1.4857659652
H   -5.8377376471  -0.5775065235  -0.9596033008
H   -5.4912037407   0.1512441088  -2.5498034604
C   -5.0485788491   1.5518594895   0.5693060792
O   -4.7933407326   0.8445537346   1.5180563716
O   -5.7721792586   2.6788696084   0.6334044570
C   -6.2702206538   3.0289061264   1.9478575850
H   -5.4366020792   3.1861900556   2.6378237729
H   -6.8296689879   3.9545617104   1.8094558523
H   -6.9247402075   2.2401956003   2.3295933790
C    2.7361077665   1.1479776388  -0.5957590664
O    3.7420807754   0.6011792365  -1.0529688333
N    2.7648126721   2.4207166512  -0.1301786331
H    2.0001003447   2.7654144067   0.4327000577
C    4.0195026093   3.1512969725  -0.0941940241
H    4.4318854024   3.2081985488  -1.1084619392
C    3.7876616462   4.5589913832   0.4520452800
H    3.3905409374   4.5217864012   1.4725296571
H    3.0779440683   5.0954787230  -0.1853211960
H    4.7295239720   5.1135109179   0.4647476254
C    5.0959692725   2.4588775855   0.7413059914
O    6.2817490745   2.5816070710   0.5220254003
O    4.5826915086   1.7774204355   1.7740959370
C    5.5473667643   1.1189046659   2.6296082499
H    4.9588633605   0.6201358868   3.4003438165
H    6.1226288618   0.3868925357   2.0558834600
H    6.2227201692   1.8524841052   3.0788474352
  58
G(CENSO)=       -1506.76824481  G(xTB)=         -95.72174657        !CONF8
C    0.2701460006   0.6449655036  -0.5525506031
H    0.2280929898   1.7181763604  -0.7125587616
C   -0.9393681440  -0.0544737000  -0.5089793423
C   -0.9372516914  -1.4291109124  -0.2934770700
H   -1.8575907319  -2.0046495816  -0.2981319920
C    0.2711836890  -2.1046566043  -0.0923416389
C    1.4729718473  -1.3992065970  -0.1116036020
H    2.4169650514  -1.9056205526   0.0565867055
C    1.4752071440  -0.0241952854  -0.3558887089
O    1.4724701017  -4.1552430599   0.2293023359
C    0.2541502691  -3.5558368090   0.1357503058
N   -0.7919010500  -4.2798979946   0.2451828840
C   -0.3380635764  -5.6831739155   0.4030074663
C    1.1937219589  -5.5400011068   0.5883689606
H    1.7807339135  -6.1852360941  -0.0709323970
H    1.5098167399  -5.6846576922   1.6281892156
C   -1.0023123176  -6.3173765656   1.6200632821
H   -0.6201899542  -7.3330045484   1.7753142202
H   -0.8001479805  -5.7302333400   2.5220552589
H   -2.0865195901  -6.3762143891   1.4787170121
C   -0.6844600952  -6.4499307988  -0.8743034854
H   -1.7654620027  -6.4357466528  -1.0478396369
H   -0.1880814356  -6.0005166983  -1.7417238477
H   -0.3598225456  -7.4934842399  -0.7906819284
C   -2.1946528478   0.7297833333  -0.7378044720
O   -2.1775513215   1.8077415870  -1.3362541612
N   -3.3485780820   0.1902461745  -0.2720494960
H   -3.3131297730  -0.5536910927   0.4106159911
C   -4.5909236752   0.9280827401  -0.4045434214
H   -4.7692538164   1.1448251710  -1.4640618653
C   -5.7479855902   0.1089516773   0.1642169512
H   -6.6882695117   0.6543705254   0.0473677706
H   -5.5930381421  -0.0933143945   1.2298758164
H   -5.8314701134  -0.8424589331  -0.3700355694
C   -4.5046489374   2.2605021643   0.3410572404
O   -3.8971593616   2.4374872596   1.3736011819
O   -5.2531163994   3.1899726205  -0.2697664232
C   -5.3164738802   4.4767697795   0.3927437977
H   -5.7493357157   4.3700019897   1.3914681675
H   -4.3165559357   4.9131740774   0.4661888841
H   -5.9570552297   5.0961060591  -0.2357989020
C    2.8012040268   0.6739969201  -0.3508788871
O    3.7649462240   0.2196270892   0.2707598135
N    2.8924339630   1.8180614000  -1.0663072817
H    2.0994245104   2.1734901601  -1.5792480651
C    4.1221184454   2.5894298205  -1.0682732160
H    4.9485005102   1.9682567324  -1.4365271299
C    3.9639995837   3.8199730129  -1.9600472408
H    3.7400414907   3.5124220576  -2.9864650222
H    4.8933994665   4.3952182442  -1.9684547499
H    3.1558349100   4.4650356379  -1.5981249677
C    4.5467596007   3.0346461033   0.3299081311
O    5.7045107175   3.2248900498   0.6346834386
O    3.5034610504   3.2609902127   1.1378060098
C    3.8350329278   3.7164998728   2.4716421359
H    4.4497356481   2.9705511911   2.9831816695
H    4.3685483361   4.6701802025   2.4272107047
H    2.8794558822   3.8373166057   2.9828301365
  58
G(CENSO)=       -1506.76815346  G(xTB)=         -95.72086337        !CONF9
C   -0.1031473214   0.9325322951  -0.0556430734
H   -0.1344076456   2.0172485597  -0.0414909442
C   -1.2421733088   0.2104753607  -0.4021092017
C   -1.2003279890  -1.1853185212  -0.4267389260
H   -2.0703063853  -1.7621305000  -0.7229279816
C   -0.0200050203  -1.8534660113  -0.0957251332
C    1.1194918268  -1.1242198246   0.2553918375
H    2.0177351740  -1.6674557774   0.5321436426
C    1.0792108945   0.2678038054   0.2720413040
O   -1.0852421732  -3.9553274088  -0.5430737385
C    0.0414225735  -3.3209690436  -0.1142030053
N    1.0475381483  -4.0294126822   0.2250955925
C    0.6862641765  -5.4480208575  -0.0103891419
C   -0.8230750512  -5.3770220265  -0.3567939134
H   -1.4626190381  -5.7298997078   0.4606522684
H   -1.0873904332  -5.8939188299  -1.2835895466
C    1.5133009582  -5.9696431714  -1.1865281146
H    1.3117047839  -5.3850232114  -2.0911109773
H    2.5826637766  -5.9020115989  -0.9613720509
H    1.2669133058  -7.0184220328  -1.3883077571
C    0.9442076348  -6.2706777742   1.2473596436
H    2.0118519786  -6.2756679542   1.4901123041
H    0.3950182506  -5.8576610325   2.1000504678
H    0.6209529523  -7.3071638587   1.0963165443
C   -2.4713220087   0.9844261150  -0.7655447037
O   -2.4041478812   2.1295317291  -1.2153199265
N   -3.6605001185   0.3588044926  -0.5775376206
H   -3.7020040047  -0.4691560726   0.0000176829
C   -4.8999526926   1.0702694509  -0.8369557936
H   -4.9176963561   1.3917236856  -1.8849349151
C   -6.0936670776   0.1601160102  -0.5527509467
H   -6.0496266240  -0.7265445584  -1.1928821905
H   -7.0256460043   0.6917647082  -0.7616711320
H   -6.1017604139  -0.1587124300   0.4955284301
C   -5.0400594921   2.3543551559  -0.0195401502
O   -5.6723211233   3.3144191318  -0.4035355215
O   -4.4579127402   2.2615682038   1.1833468262
C   -4.5725965574   3.4347238577   2.0244239011
H   -4.1134999947   4.2970200746   1.5331016472
H   -5.6232773256   3.6466780788   2.2419269154
H   -4.0353606395   3.1887040266   2.9409507742
C    2.2611877429   1.1022144551   0.6585045753
O    2.1256242693   2.2293735375   1.1371040042
N    3.4850330784   0.5478255527   0.4650363947
H    3.5744928887  -0.2554725542  -0.1416894691
C    4.6765153667   1.3340172781   0.7256938297
H    4.6682671994   1.6647382902   1.7705677162
C    5.9256147835   0.4995491953   0.4496637284
H    5.9561632176   0.1827937566  -0.5988288714
H    5.9335368207  -0.3881422041   1.0897619425
H    6.8236271168   1.0861452579   0.6611354376
C    4.6988293277   2.5789593949  -0.1625922951
O    4.2725037484   2.6281883473  -1.2949499118
O    5.3183406159   3.5905799497   0.4617561831
C    5.4672376500   4.8063865866  -0.3118193359
H    5.9825710190   5.5076118473   0.3453221912
H    6.0620100237   4.6164655560  -1.2097851197
H    4.4853935585   5.1975862630  -0.5922462170
  58
G(CENSO)=       -1506.76806480  G(xTB)=         -95.72074497        !CONF10
C   -0.2562201732   1.0969907183  -0.1017575119
H   -0.3638406794   2.1767867509  -0.1002548721
C   -1.3661905258   0.2914683274  -0.3419386442
C   -1.2221056821  -1.0976274013  -0.3727906341
H   -2.0665788120  -1.7405629716  -0.5979295429
C    0.0302322764  -1.6736579611  -0.1529873382
C    1.1361618138  -0.8608304430   0.1130757778
H    2.1026104738  -1.3357552790   0.2529416252
C    0.9918189976   0.5239501869   0.1452415404
O   -0.8983325524  -3.8474301727  -0.5640021782
C    0.2046321203  -3.1311170838  -0.2067864692
N    1.2845245082  -3.7632803867   0.0456877841
C    1.0180266942  -5.2011799530  -0.2025113713
C   -0.5175393345  -5.2446866766  -0.3995601172
H   -1.0458463862  -5.6329485616   0.4794118578
H   -0.8336396451  -5.7894969374  -1.2933274860
C    1.7626824541  -5.6165018607  -1.4726574593
H    2.8394510958  -5.4573092057  -1.3542662131
H    1.5895705071  -6.6778337214  -1.6847344035
H    1.4188172661  -5.0296034889  -2.3318360924
C    1.4647476946  -6.0351105649   0.9925501867
H    0.9762596294  -5.6910451921   1.9102981548
H    1.2079005204  -7.0894356241   0.8375915849
H    2.5489632300  -5.9622695411   1.1268276621
C   -2.6765905175   0.9741384277  -0.5890898101
O   -2.7317800777   2.1369768754  -0.9916216467
N   -3.7986866571   0.2433059977  -0.3614640747
H   -3.7389566760  -0.5980886570   0.1948319649
C   -5.0994445264   0.8715782017  -0.4939525087
H   -5.1969777567   1.2846354794  -1.5043089187
C   -6.2040908073  -0.1519593588  -0.2379512449
H   -7.1853249313   0.3148046973  -0.3585729141
H   -6.1331196088  -0.5542891077   0.7788245917
H   -6.1230122343  -0.9763597817  -0.9530617199
C   -5.2409721446   2.0240427356   0.5017398778
O   -4.7445664822   2.0491606196   1.6060461164
O   -6.0488239347   2.9738949625   0.0096759555
C   -6.3274207168   4.0812506408   0.9015356604
H   -6.8180019675   3.7229106119   1.8109786330
H   -5.4003767689   4.6006169354   1.1595046549
H   -6.9921322754   4.7426695261   0.3449825785
C    2.1448478372   1.4502591144   0.3883856700
O    2.1616213502   2.5922518991  -0.0752453466
N    3.1555999121   0.9769509027   1.1538823425
H    3.1295119970   0.0368936643   1.5195568715
C    4.3461804187   1.7754962173   1.3694469959
H    4.0688148167   2.7402225572   1.8119931248
C    5.3121804157   1.0358188854   2.2932199046
H    5.6188033382   0.0820918481   1.8497505036
H    4.8339325549   0.8425084798   3.2586382048
H    6.2047121631   1.6424556840   2.4672215315
C    5.0420155836   2.0549926013   0.0367460702
O    5.0669771006   1.2968518465  -0.9067778611
O    5.6818559838   3.2322671930   0.0832484816
C    6.4507079556   3.5730005767  -1.0962247087
H    5.7925235618   3.6513392908  -1.9659588181
H    6.9070548598   4.5386970616  -0.8765641999
H    7.2209686958   2.8187367027  -1.2801403891
  58
G(CENSO)=       -1506.76798924  G(xTB)=         -95.72112823        !CONF11
C    0.2386621520   1.1317885895  -0.6976415952
H    0.2413057145   2.2084848611  -0.8388595511
C   -0.9972094611   0.4798716564  -0.6583881932
C   -1.0460353210  -0.9004642814  -0.4891116621
H   -1.9891812620  -1.4330875409  -0.4158297665
C    0.1390847958  -1.6353971674  -0.3761131011
C    1.3694642797  -0.9845691399  -0.4428967602
H    2.2971726278  -1.5409966979  -0.3693116200
C    1.4206118944   0.4026427451  -0.5945824798
O    1.2620899811  -3.7385565035  -0.1242972528
C    0.0672578698  -3.0898706357  -0.1816176496
N   -1.0049138163  -3.7748419212  -0.0743189284
C   -0.6050452858  -5.1985109806   0.0421858611
C    0.9352997128  -5.1218675095   0.1969525496
H    1.4813566862  -5.7682886797  -0.4956516822
H    1.2679108647  -5.3126212362   1.2240097821
C   -1.2689779013  -5.8330480926   1.2593182986
H   -2.3573987403  -5.8453170720   1.1404233204
H   -0.9250136513  -6.8663745614   1.3839595424
H   -1.0244900261  -5.2748684997   2.1692005614
C   -1.0090381730  -5.9216878437  -1.2436039450
H   -0.7246752675  -6.9788382756  -1.1897048305
H   -2.0920889495  -5.8612128414  -1.3926945991
H   -0.5135629259  -5.4728069675  -2.1117974872
C   -2.2258654781   1.3309682203  -0.7663155606
O   -2.2069062206   2.5263695764  -0.4601392580
N   -3.3501253409   0.7324453494  -1.2196749405
H   -3.3522069233  -0.2461253773  -1.4661249579
C   -4.6003848595   1.4675286537  -1.2867685825
H   -4.4778310049   2.3472723325  -1.9308455710
C   -5.7041025028   0.5680040129  -1.8413884559
H   -5.4409616860   0.2293158446  -2.8484434773
H   -6.6430630598   1.1244236478  -1.8998282604
H   -5.8542538120  -0.3068978547  -1.1994971100
C   -5.0380973255   2.0189297250   0.0689898814
O   -5.7070816030   3.0229006922   0.1849498298
O   -4.6697434096   1.2316774630   1.0878159441
C   -5.0864343798   1.6758588822   2.4016224993
H   -6.1777886974   1.7131996482   2.4627346983
H   -4.6908303983   0.9351109538   3.0972078463
H   -4.6683282857   2.6631510252   2.6168393185
C    2.7759903433   1.0368783618  -0.6662278937
O    3.7705951203   0.3937513045  -1.0087201212
N    2.8525398472   2.3499090310  -0.3391661008
H    2.0808249626   2.7934679666   0.1385523939
C    4.1410406537   3.0193473165  -0.3186554964
H    4.6001375580   2.9480439055  -1.3117341800
C    3.9596941444   4.4871705306   0.0650361099
H    3.3075536165   4.9855055610  -0.6589581919
H    4.9280376775   4.9943365782   0.0651004708
H    3.5175853736   4.5791307088   1.0632888753
C    5.1420302234   2.3707452651   0.6368589497
O    6.3407258683   2.4084571629   0.4615173828
O    4.5504257248   1.8358820483   1.7133425006
C    5.4437307289   1.2338900013   2.6808380558
H    4.7988635526   0.8481672111   3.4711408006
H    6.0082878440   0.4197637343   2.2178871591
H    6.1329733797   1.9828623850   3.0809176699
  58
G(CENSO)=       -1506.76785852  G(xTB)=         -95.72031565        !CONF12
C    0.2773154759   0.8175465408  -0.5238889967
H    0.3237739334   1.8942323886  -0.6586328172
C   -0.9800194038   0.2136610219  -0.5338425826
C   -1.0917278038  -1.1582739191  -0.3068410081
H   -2.0604601403  -1.6451214533  -0.2695879591
C    0.0540542708  -1.9231002655  -0.0713134539
C    1.3093365149  -1.3142766290  -0.0709249299
H    2.2007183887  -1.9033020720   0.1166570625
C    1.4243624848   0.0535852439  -0.3065215270
O   -1.3027389104  -3.8960405017   0.0694541412
C   -0.0527637912  -3.3650065573   0.1896598045
N    0.9099352628  -4.1404597148   0.5053709858
C    0.3540231286  -5.5108799400   0.6103424065
C   -1.1751180078  -5.2817558499   0.5027316485
H   -1.6867766252  -5.3779692571   1.4676002185
H   -1.6649034858  -5.9155741469  -0.2417523490
C    0.8869141769  -6.3394209617  -0.5596928306
H    0.5883166590  -5.8951757364  -1.5159431566
H    1.9802716458  -6.3869660403  -0.5270441360
H    0.4930356576  -7.3611984361  -0.5124999980
C    0.7449515102  -6.1337798290   1.9459555609
H    1.8318861018  -6.2475321705   2.0118856979
H    0.4100464400  -5.5062992099   2.7785958314
H    0.2880043999  -7.1245293774   2.0523285740
C   -2.1668151268   1.1037486346  -0.7474313451
O   -2.1115602718   2.3144328506  -0.5179547200
N   -3.2927607458   0.5236234120  -1.2241708894
H   -3.3354019506  -0.4718302354  -1.3820076391
C   -4.5087276823   1.2996269596  -1.3729932799
H   -4.3251625291   2.1497643906  -2.0412434855
C   -5.6229448422   0.4205182260  -1.9382430673
H   -6.5363317694   1.0075612290  -2.0652322264
H   -5.8361787552  -0.4158201580  -1.2635574386
H   -5.3298958451   0.0245376749  -2.9156921794
C   -4.9500524637   1.8541209394  -0.0177538346
O   -4.8135477278   1.2849253046   1.0420019254
O   -5.5751922856   3.0294626040  -0.1753112649
C   -6.1157360603   3.6171638491   1.0335786683
H   -6.8482984243   2.9451243028   1.4893953235
H   -5.3110123305   3.8260836168   1.7438871999
H   -6.5939102621   4.5446139564   0.7170190299
C    2.8009319684   0.6460976872  -0.2736597832
O    3.7143537302   0.1157414683   0.3626655054
N    2.9985757161   1.7773055516  -0.9897593461
H    2.2424274137   2.2099772597  -1.4988118955
C    4.2839004257   2.4475109158  -0.9548964879
H    5.0694330665   1.7579633381  -1.2882167240
C    4.2545718111   3.6810505901  -1.8551639159
H    5.2273378880   4.1796482043  -1.8405790521
H    3.4927152928   4.3910858337  -1.5152264811
H    4.0340093872   3.3878490606  -2.8864366564
C    4.6156450985   2.8782056340   0.4742297277
O    3.8054768200   3.2460886678   1.2948323027
O    5.9421409492   2.8588620982   0.6706090909
C    6.3886309095   3.3265777300   1.9667970123
H    6.0770334956   4.3627840631   2.1260994809
H    5.9816251027   2.6906976011   2.7579045053
H    7.4764094860   3.2545404658   1.9428129183
  58
G(CENSO)=       -1506.76777881  G(xTB)=         -95.72047808        !CONF13
C   -0.0774463073   0.4704013980  -0.0059036002
H   -0.1236743374   1.5530916022  -0.0917367058
C   -1.2499834301  -0.2705524828   0.1426766387
C   -1.1899697980  -1.6611595471   0.2261964487
H   -2.1120572501  -2.2254524308   0.3118617285
C    0.0452871076  -2.3100408908   0.2098805487
C    1.2202264169  -1.5641255770   0.0882940089
H    2.1838928766  -2.0627747381   0.0828843048
C    1.1587229011  -0.1808618476  -0.0446469815
O   -1.0615876256  -4.4164296877   0.5048526417
C    0.1238793796  -3.7736587658   0.3126257782
N    1.1907777943  -4.4708078665   0.2416132547
C    0.8033362486  -5.8860371764   0.4575960070
C   -0.7452810607  -5.8366990457   0.4299874848
H   -1.2180744707  -6.3345098472   1.2810136496
H   -1.1646107974  -6.2227001764  -0.5066990878
C    1.3665230040  -6.7610568830  -0.6567462967
H    2.4611814280  -6.7534570290  -0.6339963585
H    1.0269993413  -7.7962812936  -0.5351966240
H    1.0362664122  -6.4009387994  -1.6367403375
C    1.3302842612  -6.3291557340   1.8235557030
H    1.0586291705  -7.3738403612   2.0138534327
H    2.4211043705  -6.2419450915   1.8598842004
H    0.9066511550  -5.7086875094   2.6212914389
C   -2.6024290185   0.3718323104   0.1650632080
O   -3.5948482395  -0.1977025889  -0.2940695128
N   -2.6775955177   1.6030733583   0.7218499012
H   -1.8546844391   2.0466276812   1.1019910336
C   -3.9203413086   2.3489126873   0.6908888894
H   -4.7159687271   1.7635282453   1.1681358282
C   -3.7474964661   3.6836796343   1.4134147811
H   -3.4595131982   3.5116926988   2.4553094113
H   -4.6882537562   4.2402936945   1.4041853562
H   -2.9770777957   4.2913218557   0.9261634409
C   -4.3363126371   2.6137534331  -0.7568091580
O   -3.5706069433   2.7968509781  -1.6769512129
O   -5.6713522269   2.6816582118  -0.8542520955
C   -6.1868410915   3.0097740299  -2.1678269457
H   -7.2715500372   3.0273538351  -2.0581544546
H   -5.8189230128   3.9886619762  -2.4878413633
H   -5.8888801297   2.2460591722  -2.8913889995
C    2.4497328274   0.5651714207  -0.1885165247
O    3.4829745800   0.1806292335   0.3625461151
N    2.4228371137   1.6718527411  -0.9674585844
H    1.5695362658   1.9616141572  -1.4222300114
C    3.6058691185   2.4970342129  -1.1117205821
H    4.4411909134   1.8852948735  -1.4746801995
C    3.3321865401   3.6378301407  -2.0900525222
H    4.2282871554   4.2520374913  -2.2107494680
H    2.5181383191   4.2750449261  -1.7271138752
H    3.0582072559   3.2333230492  -3.0695351482
C    4.0081262295   3.0814107961   0.2425698393
O    3.2362558356   3.3931497023   1.1219240934
O    5.3350629400   3.2629331999   0.2960085337
C    5.8342083482   3.8862220270   1.5047160894
H    6.9143991283   3.9535398760   1.3719722868
H    5.4012349562   4.8832038746   1.6261540030
H    5.5945457382   3.2686472485   2.3746701981
  58
G(CENSO)=       -1506.76772229  G(xTB)=         -95.72028338        !CONF14
C    0.0504945153   0.8698894365  -0.7866892452
H   -0.0453990243   1.9301000715  -1.0016260345
C   -1.1185475013   0.1053773898  -0.7337643992
C   -1.0391819284  -1.2668657182  -0.5164508414
H   -1.9260982388  -1.8925019074  -0.5095731000
C    0.2070471168  -1.8784361745  -0.3449713401
C    1.3698675503  -1.1119117192  -0.3936927467
H    2.3435513079  -1.5729738486  -0.2704012630
C    1.2923642475   0.2660548143  -0.6071711081
O    1.5197015859  -3.8631314119  -0.0450973552
C    0.2703368283  -3.3293416496  -0.1225149246
N   -0.7344677787  -4.1086337174  -0.0067949412
C   -0.2052458842  -5.4869401683   0.1341578433
C    1.3188934575  -5.2640694737   0.3040813990
H    1.9316523092  -5.8712647663  -0.3677521904
H    1.6539812272  -5.4010560886   1.3389922728
C   -0.8222931195  -6.1649092336   1.3523906527
H   -1.9034463585  -6.2785982108   1.2215732424
H   -0.3867983720  -7.1606896394   1.4951534475
H   -0.6411476876  -5.5754234063   2.2573538300
C   -0.5243285149  -6.2605152640  -1.1461582567
H   -0.0623693760  -5.7779148131  -2.0147253608
H   -0.1436695261  -7.2858874649  -1.0751067835
H   -1.6063712632  -6.3025331496  -1.3082524363
C   -2.4157327041   0.8175601905  -0.9665484946
O   -2.4580430835   1.8966660876  -1.5620065934
N   -3.5372678598   0.2183492679  -0.4977111629
H   -3.4644116281  -0.5386888638   0.1671902473
C   -4.8254403787   0.8720003983  -0.6474841774
H   -5.0165840028   1.0507554066  -1.7122088870
C   -5.9276990604  -0.0104187103  -0.0637753678
H   -5.7629408693  -0.1865591472   1.0050302909
H   -5.9498717626  -0.9736179312  -0.5829214551
H   -6.8995301783   0.4735112898  -0.1910664818
C   -4.8839629462   2.2501010891   0.0102419083
O   -5.6024039579   3.1411222246  -0.3880733183
O   -4.1207268400   2.3266572099   1.1090379749
C   -4.1582026639   3.5951611845   1.8063131595
H   -3.4841781351   3.4797681406   2.6557784932
H   -3.8107157702   4.3975355014   1.1494804699
H   -5.1735835296   3.8111299554   2.1504063175
C    2.5816227974   1.0258733431  -0.6689281256
O    3.6418189568   0.4716925225  -0.9669776070
N    2.5250128332   2.3498437364  -0.3845239341
H    1.7026066113   2.7350263760   0.0578512312
C    3.7446841335   3.1384103331  -0.3637649063
H    4.2216183491   3.0904404916  -1.3498992634
C    3.4217092142   4.5897419587  -0.0130371036
H    2.9586700616   4.6588646938   0.9775333354
H    2.7362996840   5.0107517338  -0.7552111252
H    4.3379726868   5.1858119622  -0.0115827351
C    4.7888059397   2.6039455038   0.6159055399
O    5.9813526680   2.7414204718   0.4491325767
O    4.2349668000   2.0487295126   1.7024007593
C    5.1677920611   1.5465319333   2.6893195034
H    4.5512330661   1.1345337643   3.4889178536
H    5.7958361286   0.7656838367   2.2512498879
H    5.7950319513   2.3579286123   3.0690640987
  58
G(CENSO)=       -1506.76771899  G(xTB)=         -95.71980299        !CONF15
C   -0.2570389723   0.5829423599   0.6568790855
H   -0.3861053623   1.6560516666   0.7635386150
C   -1.3446466760  -0.2756205683   0.4935686491
C   -1.1280754241  -1.6402488619   0.3173706647
H   -1.9748388412  -2.3031622094   0.1742079141
C    0.1693342349  -2.1536507977   0.3320320357
C    1.2578142127  -1.2909191698   0.4887930977
H    2.2609376063  -1.7033351347   0.5168013446
C    1.0436961953   0.0793807266   0.6380607830
O    1.6781131872  -4.0020730799   0.0869165015
C    0.3785212522  -3.5997699581   0.1803811037
N   -0.5380959045  -4.4852938067   0.1166049739
C    0.1290681739  -5.7883558267  -0.1216584521
C    1.6280155664  -5.4587240433   0.0855384123
H    2.2755738339  -5.8195273864  -0.7182385134
H    2.0071518421  -5.8063528072   1.0539984318
C   -0.3702009095  -6.8283965303   0.8744891549
H   -0.2177104313  -6.4850686983   1.9031157756
H   -1.4380063452  -7.0192474770   0.7259957768
H    0.1698606584  -7.7727023841   0.7398010693
C   -0.1618916126  -6.2199673418  -1.5602314031
H    0.3134177835  -7.1847999421  -1.7716122431
H   -1.2405504214  -6.3225114997  -1.7170877267
H    0.2223553039  -5.4798313187  -2.2711783680
C   -2.7613913971   0.2108312671   0.4443874468
O   -3.6256683804  -0.3916337877  -0.1968821741
N   -3.0476143308   1.3346507336   1.1400769505
H   -2.3354059699   1.8131240562   1.6717025231
C   -4.3828966238   1.9030657417   1.0978424351
H   -5.1115548470   1.1621004842   1.4503205388
C   -4.4461532082   3.1515388230   1.9761674628
H   -5.4545434344   3.5726257067   1.9521964154
H   -3.7401821887   3.9123634022   1.6259152206
H   -4.2054582548   2.8930033899   3.0122082929
C   -4.8292720274   2.2616168883  -0.3183915301
O   -5.9919166971   2.2585351160  -0.6612997961
O   -3.8108893025   2.6494480459  -1.0965863400
C   -4.1687904742   3.0356629957  -2.4453698291
H   -3.2295879185   3.3077299351  -2.9281424734
H   -4.6363436762   2.1957703784  -2.9667571032
H   -4.8520892704   3.8894140330  -2.4289227841
C    2.1631143739   1.0591827960   0.8052488083
O    1.9993968557   2.1306620118   1.3927125270
N    3.3657107778   0.7045287572   0.2861978384
H    3.4116479857  -0.0477457764  -0.3870603298
C    4.4704412015   1.6442801932   0.3289248407
H    4.6776872717   1.9101873965   1.3719022097
C    5.7109320520   1.0221979774  -0.3094318533
H    5.9906187627   0.1097383675   0.2262188710
H    6.5496658749   1.7217729712  -0.2617766965
H    5.5234907910   0.7750457414  -1.3603878172
C    4.1090649860   2.9272458754  -0.4217783116
O    3.4110996593   2.9779270204  -1.4101496341
O    4.7298112603   3.9819048054   0.1254697603
C    4.5296778901   5.2466238618  -0.5522255056
H    5.1050229564   5.9763335648   0.0183060687
H    4.8968922023   5.1901077184  -1.5808425114
H    3.4688143732   5.5118340451  -0.5507226217
  58
G(CENSO)=       -1506.76768856  G(xTB)=         -95.71982386        !CONF16
C   -0.1223584894   0.6356728013   0.7057770127
H   -0.2338201871   1.7086750189   0.8323252134
C   -1.2202505150  -0.1964673056   0.4844247879
C   -1.0247362746  -1.5612127586   0.2862633272
H   -1.8788963570  -2.2032047069   0.0986438846
C    0.2608184801  -2.1015897953   0.3355607874
C    1.3599298657  -1.2650534132   0.5495052230
H    2.3531205683  -1.6984638530   0.6047892153
C    1.1679324763   0.1058272598   0.7215282868
O    1.7408162890  -3.9739086788   0.0980382943
C    0.4468456088  -3.5482860802   0.1609258901
N   -0.4839874952  -4.4144902134   0.0531160846
C    0.1649888398  -5.7259203803  -0.1888620921
C    1.6637323136  -5.4289449779   0.0652781979
H    2.3261921213  -5.7857332761  -0.7281114132
H    2.0100411801  -5.8033372687   1.0360155518
C   -0.3816096829  -6.7719599999   0.7757136235
H    0.1438217107  -7.7243798789   0.6402202533
H   -0.2514314555  -6.4483710950   1.8137512442
H   -1.4483237854  -6.9393880027   0.5945479378
C   -0.0938905446  -6.1291398165  -1.6417532135
H    0.3699031652  -7.0990051972  -1.8556538573
H   -1.1694780993  -6.2096366719  -1.8295596296
H    0.3228459924  -5.3850956762  -2.3299686358
C   -2.6247175433   0.3200262417   0.3953173344
O   -3.4799543898  -0.2578112286  -0.2793083235
N   -2.9116396015   1.4386283650   1.0999864377
H   -2.2025847796   1.9056021155   1.6454322423
C   -4.2243193647   2.0465870932   1.0013741383
H   -4.9917483424   1.3203435882   1.2965899352
C   -4.2977828950   3.2800297381   1.8995232805
H   -3.5551365929   4.0256029258   1.5952525362
H   -4.1132691083   2.9971750427   2.9406878762
H   -5.2914120190   3.7315923992   1.8372661085
C   -4.5035255853   2.4611130968  -0.4438108156
O   -3.6703764723   2.8648560021  -1.2239322862
O   -5.8157804225   2.3809596990  -0.7068392474
C   -6.2178829008   2.8291126830  -2.0243538825
H   -7.3010560658   2.7072950159  -2.0546305875
H   -5.9465544674   3.8786998727  -2.1689470144
H   -5.7432239498   2.2135388261  -2.7934620190
C    2.3002753840   1.0581992118   0.9486225346
O    2.1395693147   2.1178291221   1.5583527028
N    3.5085848898   0.6966059003   0.4503882817
H    3.5629036839  -0.0472375253  -0.2315324854
C    4.6384822301   1.6023458785   0.5641265472
H    4.8311658515   1.8067928122   1.6238657237
C    5.8757938573   0.9757961009  -0.0765960381
H    6.1199088346   0.0334521084   0.4236775963
H    6.7295582856   1.6511574510   0.0224240664
H    5.7082950369   0.7796619744  -1.1415489582
C    4.3791739110   2.9686876283  -0.0705147730
O    4.9045057434   3.9883772028   0.3209201388
O    3.5789939059   2.8908305707  -1.1420019712
C    3.3126059369   4.1449209793  -1.8151107349
H    2.8156006780   4.8405928304  -1.1331791889
H    4.2436415954   4.5860536081  -2.1819207706
H    2.6546504539   3.8938315051  -2.6476335848
  58
G(CENSO)=       -1506.76757732  G(xTB)=         -95.72092422        !CONF17
C    0.4363591715   0.8689913687  -0.6414139672
H    0.5453607797   1.9246832674  -0.8724860047
C   -0.8492206211   0.3278515586  -0.6464222530
C   -1.0352374883  -1.0216555478  -0.3454662552
H   -2.0213810600  -1.4727719848  -0.3834017694
C    0.0634915892  -1.8220759618  -0.0190999385
C    1.3430369193  -1.2667446535   0.0172688412
H    2.1962939177  -1.8807694971   0.2852546858
C    1.5327988765   0.0750177848  -0.3037480666
O   -1.3869613880  -3.7246067243   0.1551344849
C   -0.1152320269  -3.2495357343   0.2790547433
N    0.8059672098  -4.0610617791   0.6269963343
C    0.1853293694  -5.4014282692   0.7542074661
C   -1.3298381144  -5.1037354847   0.6225593437
H   -1.8556137383  -5.1525280765   1.5833984820
H   -1.8409481774  -5.7318560392  -0.1123351730
C    0.6918709382  -6.2776023784  -0.3927734367
H    1.7814778029  -6.3746227652  -0.3467769859
H    0.2507308698  -7.2790443215  -0.3299509045
H    0.4242026472  -5.8395433933  -1.3609638828
C    0.5313850406  -6.0147747188   2.1064117850
H    0.2175615116  -5.3555442184   2.9225660184
H    0.0264327257  -6.9802766643   2.2268269901
H    1.6108398258  -6.1788456188   2.1876781370
C   -1.9783573713   1.2461606743  -1.0114295535
O   -1.7866656488   2.2460242082  -1.7080329454
N   -3.1974544717   0.9152418139  -0.5286767691
H   -3.3046462802   0.1703146988   0.1472725583
C   -4.3660478747   1.7360133982  -0.7913553956
H   -4.0728504974   2.7937747668  -0.7691327829
C   -4.9943630764   1.4213165288  -2.1570845829
H   -5.8306809881   2.0956779495  -2.3595337046
H   -5.3534510839   0.3871230235  -2.1833802770
H   -4.2402012092   1.5548562914  -2.9373927392
C   -5.3706328930   1.4883352136   0.3201502044
O   -5.2927051517   0.5895352189   1.1328109249
O   -6.3683285907   2.3746668427   0.2641967802
C   -7.4193601433   2.2059434340   1.2496235485
H   -7.0103876624   2.3027888975   2.2588853869
H   -8.1327258075   3.0054461885   1.0490697290
H   -7.8960199522   1.2290536459   1.1317407943
C    2.9297741643   0.6131717375  -0.2289929521
O    3.7672693265   0.1253496941   0.5333834581
N    3.2313666071   1.6449533679  -1.0510962889
H    2.5344637786   2.0403362839  -1.6643822675
C    4.5370592549   2.2713710945  -0.9883750663
H    5.3164323046   1.5168422156  -1.1523462182
C    4.6427683068   3.3685223848  -2.0457780323
H    3.8888210775   4.1453384480  -1.8771542590
H    4.4975479284   2.9424511976  -3.0435025896
H    5.6330162692   3.8301327594  -2.0099356880
C    4.7628020518   2.8836840522   0.3942190526
O    3.8984226598   3.3678139634   1.0899582429
O    6.0679036778   2.8711881652   0.7015924729
C    6.4208828925   3.5045149705   1.9556537406
H    7.5034817279   3.4031924734   2.0377364764
H    6.1356380992   4.5602653558   1.9424075867
H    5.9257173477   2.9966364418   2.7877520820
  58
G(CENSO)=       -1506.76731947  G(xTB)=         -95.71915205        !CONF18
C   -0.0702348228   0.9894988150   0.0176199964
H   -0.1491617358   2.0731229824   0.0003306262
C   -1.1933526384   0.2145574051   0.3214828545
C   -1.0903165387  -1.1724455538   0.3620436476
H   -1.9596447959  -1.7683619362   0.6196655519
C    0.1231505144  -1.7945894468   0.0597453858
C    1.2397242618  -1.0207685546  -0.2579377077
H    2.1891733876  -1.4876213414  -0.4955764718
C    1.1488904717   0.3712125979  -0.2609813587
O    1.4524980849  -3.7833694048  -0.1102856746
C    0.2091030408  -3.2613491291   0.0805261219
N   -0.7668447759  -4.0625877815   0.2662981692
C   -0.2085654019  -5.4364330343   0.2767970015
C    1.2564472108  -5.2256995072  -0.1818750403
H    1.4228765020  -5.5339229193  -1.2208600836
H    1.9956700926  -5.7006045732   0.4690110756
C   -0.2823038357  -5.9759189327   1.7062274076
H    0.2934490653  -5.3415053688   2.3894390696
H   -1.3209950396  -6.0025386912   2.0514477462
H    0.1246043300  -6.9927232952   1.7492851846
C   -0.9857599991  -6.3278658710  -0.6854123114
H   -0.9789334647  -5.9064945820  -1.6961527681
H   -0.5373598377  -7.3274189319  -0.7234856664
H   -2.0255213195  -6.4301075794  -0.3578435376
C   -2.5226772064   0.8228751052   0.6448333280
O   -3.3207850194   0.2674672636   1.4011839854
N   -2.7971099357   2.0202950626   0.0672802049
H   -2.2479456494   2.3256697582  -0.7242258427
C   -4.0953018262   2.6395693758   0.2715335667
H   -4.2464603355   2.8117263788   1.3436611052
C   -4.1643206353   3.9671222271  -0.4814105636
H   -5.1348343737   4.4413334740  -0.3134836057
H   -4.0335605761   3.8143489338  -1.5585581548
H   -3.3823582510   4.6429920625  -0.1213536132
C   -5.2615147456   1.7521419467  -0.1628904845
O   -6.3607774646   1.8130724594   0.3439156228
O   -4.9489534338   0.9700052222  -1.2043742587
C   -6.0146892135   0.1153201198  -1.6849744604
H   -6.3509020973  -0.5525187648  -0.8871032337
H   -6.8541400665   0.7177529363  -2.0435915275
H   -5.5798284834  -0.4586254786  -2.5039321482
C    2.3858370359   1.1434819871  -0.6001138417
O    3.2678587283   0.6663665119  -1.3155384817
N    2.4762300341   2.3995179515  -0.0904790548
H    1.8814165918   2.6594883051   0.6842584954
C    3.6882747070   3.1704664074  -0.2957713026
H    3.8705238779   3.2741426995  -1.3714477574
C    3.5464170926   4.5492109651   0.3464742563
H    2.6983961476   5.0827275876  -0.0938480777
H    4.4512134855   5.1386708068   0.1759837632
H    3.3884499801   4.4598650227   1.4270791539
C    4.8900392608   2.4513186958   0.3195944292
O    4.8509519280   1.7740650755   1.3227321302
O    6.0068345201   2.7313044621  -0.3666713448
C    7.2294716884   2.1688735832   0.1702044138
H    7.4047072524   2.5369088855   1.1850586833
H    7.1713843945   1.0769973490   0.1756332117
H    8.0220371482   2.5044857563  -0.4992390858
  58
G(CENSO)=       -1506.76730475  G(xTB)=         -95.71842169        !CONF19
C    0.0064743874   0.7955754752  -0.9082304267
H   -0.0330067035   1.8475316853  -1.1748735840
C   -1.1978061802   0.0952270098  -0.8435212488
C   -1.1931217915  -1.2714110665  -0.5615043792
H   -2.1157501493  -1.8418821540  -0.5507296240
C    0.0162556779  -1.9329244949  -0.3327768453
C    1.2171816651  -1.2246928030  -0.3883986674
H    2.1597868408  -1.7343829871  -0.2196638863
C    1.2153244058   0.1392366041  -0.6709757858
O   -1.1823846248  -3.9848379485  -0.0075818650
C    0.0357434813  -3.3732153368  -0.0440130278
N    1.0763699197  -4.0768082666   0.1796727146
C    0.6163712291  -5.4525152089   0.4890067765
C   -0.8924958306  -5.4054306154   0.1418519648
H   -1.5401684418  -5.8029076096   0.9280995499
H   -1.1220269577  -5.8944573774  -0.8124314368
C    1.3686182755  -6.4645659676  -0.3676277722
H    1.2543546225  -6.2326110777  -1.4316903785
H    2.4356071388  -6.4558420918  -0.1224347598
H    0.9825748407  -7.4748593506  -0.1889862893
C    0.8453204503  -5.7145052202   1.9786983134
H    1.9081200433  -5.6215080752   2.2248086070
H    0.2848717732  -4.9968879079   2.5885473581
H    0.5151955298  -6.7262077911   2.2409525826
C   -2.4539387865   0.8599540017  -1.1262002980
O   -2.4376720965   1.9087428595  -1.7745505716
N   -3.6082647162   0.3424159990  -0.6377787632
H   -3.5758698973  -0.3754777819   0.0722320866
C   -4.8583322685   1.0579044289  -0.8243075082
H   -5.0343107903   1.1994957555  -1.8971212315
C   -6.0102509529   0.2637583807  -0.2105648185
H   -6.9531768489   0.7943751908  -0.3661190511
H   -5.8613886899   0.1258497670   0.8662024456
H   -6.0831563860  -0.7186873382  -0.6872359329
C   -4.8435472798   2.4650217411  -0.2283450756
O   -5.5106563948   3.3754080649  -0.6696937139
O   -4.0801243965   2.5483361179   0.8698127169
C   -4.0485126236   3.8471005217   1.5094936797
H   -5.0513078980   4.1350162405   1.8373145834
H   -3.3850042010   3.7324148139   2.3672679029
H   -3.6540024944   4.5981206479   0.8193697290
C    2.5440438635   0.8294042321  -0.7355643365
O    3.5873492165   0.2014648656  -0.9256492539
N    2.5413949832   2.1763722695  -0.5802831902
H    1.7216376976   2.6366750926  -0.2110994458
C    3.7978014590   2.9043648072  -0.5559545706
H    4.3354546708   2.7262652868  -1.4946331772
C    3.5314578205   4.3992653468  -0.3868038590
H    3.0096076616   4.6004430361   0.5553886438
H    2.9198870167   4.7667607445  -1.2166974984
H    4.4768621011   4.9479661882  -0.3844908993
C    4.7446349938   2.4340550201   0.5477872512
O    5.9509776955   2.5097766842   0.4593145003
O    4.0902730788   2.0108115563   1.6378164674
C    4.9267310688   1.5818463165   2.7392367806
H    4.2367061605   1.2651092645   3.5219839877
H    5.5607744946   0.7467300707   2.4285833926
H    5.5492353489   2.4099327823   3.0897979088
  58
G(CENSO)=       -1506.76725365  G(xTB)=         -95.71981964        !CONF20
C    0.0973543623   1.1167684366   0.4906356974
H    0.1156412254   2.1635859326   0.7765072993
C   -1.0933122582   0.5312304367   0.0687226741
C   -1.1223603779  -0.8230120661  -0.2692177611
H   -2.0509894048  -1.3044764272  -0.5587282929
C    0.0441764423  -1.5863401158  -0.1861177090
C    1.2432916951  -0.9872470618   0.2086117044
H    2.1299153926  -1.6088992214   0.2855813345
C    1.2729325429   0.3663010281   0.5369551902
O   -1.1945412104  -3.5458282506  -0.8025084848
C    0.0251968627  -3.0216324302  -0.4970265176
N    1.0383927404  -3.7986581166  -0.4952362333
C    0.5393817309  -5.1658776016  -0.7840310018
C   -0.9288946000  -4.9201879202  -1.2092459060
H   -1.6505904830  -5.5684171015  -0.7049873229
H   -1.0692934128  -4.9796257086  -2.2952513353
C    1.3579133680  -5.8057557180  -1.8992655798
H    1.3477192472  -5.1795054301  -2.7975485234
H    2.3969251966  -5.9427022666  -1.5820416518
H    0.9452965684  -6.7881817531  -2.1562927988
C    0.6243602802  -5.9899067334   0.5021103173
H    1.6595181455  -6.0427044901   0.8548751491
H    0.0121313676  -5.5396518644   1.2916488027
H    0.2658502697  -7.0102305195   0.3238552007
C   -2.3242052437   1.3852744602   0.0447357143
O   -2.4889803215   2.3013880333   0.8523725927
N   -3.2332211771   1.1078259007  -0.9198859763
H   -3.0863965199   0.3379679991  -1.5559434162
C   -4.5063747597   1.8002107276  -0.9489340129
H   -4.3347938015   2.8830453605  -0.9795156776
C   -5.3126966139   1.3634495473  -2.1706403309
H   -6.2654313639   1.8982630864  -2.2029719427
H   -5.5174943427   0.2876410422  -2.1360102634
H   -4.7583121184   1.5912355603  -3.0864239538
C   -5.3044415690   1.4868821858   0.3177082464
O   -5.2562568048   0.4416402852   0.9270234909
O   -6.1153688669   2.5090435419   0.6244650775
C   -6.9864963306   2.2962826415   1.7627748541
H   -6.3929739616   2.1328584512   2.6664448668
H   -7.5743939582   3.2100962661   1.8536094541
H   -7.6392241248   1.4368230885   1.5864388313
C    2.5246295342   1.0625212070   0.9765376738
O    2.4887534601   2.0718138690   1.6826892038
N    3.6966362751   0.5241617964   0.5570258294
H    3.6949271473  -0.1575473592  -0.1885811524
C    4.9525394806   1.1781485202   0.8784220830
H    5.0511833640   1.2539062997   1.9677099325
C    6.1196329328   0.3745141075   0.3070008473
H    7.0660297345   0.8570780679   0.5645394429
H    6.0495461901   0.3047980433  -0.7842602173
H    6.1197503589  -0.6357689535   0.7277163136
C    5.0327655184   2.6154084264   0.3646627812
O    5.7029827943   3.4707393202   0.9014993765
O    4.3493804805   2.7919923403  -0.7739860973
C    4.4029453628   4.1268205259  -1.3325774957
H    5.4321345298   4.3901997556  -1.5923630905
H    3.7807161841   4.0923517242  -2.2273930799
H    4.0035691404   4.8512778406  -0.6174504217
  58
G(CENSO)=       -1506.76723262  G(xTB)=         -95.71963830        !CONF21
C   -0.3873239311   0.3517035419  -0.5251334696
H   -0.5761292313   1.3802042103  -0.8208763656
C   -1.4560768792  -0.4952697066  -0.2312002865
C   -1.2170649755  -1.8374245014   0.0637637934
H   -2.0584719252  -2.4887928800   0.2726801030
C    0.0881860855  -2.3299825754   0.0807018330
C    1.1556720112  -1.4788350949  -0.2132228732
H    2.1723887778  -1.8569124970  -0.2116573016
C    0.9216373002  -0.1408046631  -0.5149351183
O   -0.7345493055  -4.4789263192   0.7569102803
C    0.3527027290  -3.7397740628   0.3993630957
N    1.4945315034  -4.3094089801   0.3725985855
C    1.2962484124  -5.7071206448   0.8275664339
C   -0.2459651471  -5.8465590754   0.8754070700
H   -0.6235040405  -6.2612529401   1.8140954105
H   -0.6453859346  -6.4180184746   0.0290403540
C    1.9272230441  -6.6789762898  -0.1631719286
H    1.5218320321  -6.5254735178  -1.1687805122
H    3.0123809300  -6.5379797893  -0.2001604206
H    1.7249889034  -7.7133134108   0.1383799570
C    1.9211923499  -5.8553632109   2.2160580378
H    2.9918229700  -5.6293878904   2.1787448293
H    1.4474207454  -5.1707205731   2.9286093201
H    1.7944467191  -6.8808697541   2.5816195891
C   -2.8854619328  -0.0387528348  -0.2648239996
O   -3.8029335463  -0.8251018607  -0.5094810666
N   -3.0938529430   1.2738239472  -0.0122019651
H   -2.3355522968   1.8739771085   0.2819448235
C   -4.4224166970   1.8573833555  -0.0260094583
H   -4.9921640948   1.4179799961  -0.8536227731
C   -5.1777093183   1.6137407708   1.2900194879
H   -6.1920013030   2.0181837893   1.2324387630
H   -4.6511125370   2.0870607290   2.1255663613
H   -5.2391981309   0.5376223824   1.4728868517
C   -4.2726732875   3.3498266386  -0.2666513578
O   -3.2311349107   3.9642346279  -0.1558629035
O   -5.4486331713   3.9025265999  -0.5766185361
C   -5.4412385742   5.3420183115  -0.7569173541
H   -6.4723888664   5.6085587713  -0.9893369616
H   -5.1153821248   5.8365897378   0.1621343739
H   -4.7796483378   5.6161812256  -1.5830270799
C    2.1080932153   0.7099063817  -0.8510257663
O    3.1642492817   0.2169617513  -1.2496884742
N    1.9555734931   2.0525095001  -0.7092558622
H    1.1940828121   2.4077100833  -0.1482380792
C    3.0921051876   2.9277757318  -0.9265741867
H    3.4766009594   2.7722827582  -1.9408465632
C    2.6726935236   4.3851512777  -0.7430139361
H    2.3059095346   4.5584625755   0.2749554757
H    1.8808772156   4.6399931718  -1.4541439392
H    3.5243166003   5.0469497855  -0.9218890935
C    4.2148873585   2.6004491783   0.0590642360
O    4.0468540232   2.2191648130   1.1962179462
O    5.4110360468   2.8606348095  -0.4868880755
C    6.5521074343   2.6660883072   0.3845509281
H    7.4240897116   2.9278204382  -0.2155808632
H    6.4789146342   3.3193915426   1.2586060988
H    6.6085778866   1.6221205552   0.7048114971
  58
G(CENSO)=       -1506.76688844  G(xTB)=         -95.71869134        !CONF22
C   -0.2009964629   0.6279080052   0.6644221830
H   -0.3222794240   1.6982404784   0.8033657590
C   -1.2950791884  -0.2164374478   0.4729261868
C   -1.0897264770  -1.5774415563   0.2593082708
H   -1.9418967534  -2.2296757892   0.0998911230
C    0.2036259468  -2.1015415771   0.2617185995
C    1.2984327403  -1.2530585948   0.4492190513
H    2.2975377515  -1.6754881921   0.4689860613
C    1.0956462432   0.1142689791   0.6375353799
O    1.6947230245  -3.9753001570   0.1339587262
C    0.4028791433  -3.5444076129   0.0688506566
N   -0.5152171923  -4.4043078298  -0.1446857349
C    0.1367121700  -5.7342352682  -0.2145889664
C    1.6472338167  -5.3881642823  -0.2199216532
H    2.1040705396  -5.4992267386  -1.2105125582
H    2.2296878417  -5.9426701096   0.5210649181
C   -0.2566141730  -6.5305718335   1.0307596519
H   -1.3430704327  -6.6582916275   1.0750031162
H    0.2093231225  -7.5224400699   1.0096116761
H    0.0684113964  -6.0125017190   1.9400663746
C   -0.2867328200  -6.4620404045  -1.4856430252
H   -0.0598656393  -5.8600972877  -2.3718563274
H    0.2437652555  -7.4175481292  -1.5698847665
H   -1.3622464487  -6.6662693747  -1.4698549020
C   -2.7079358750   0.2827023038   0.4422954289
O   -3.5777481775  -0.2889558602  -0.2193302194
N   -2.9836811948   1.3826157959   1.1792233103
H   -2.2699235059   1.8279210759   1.7369942277
C   -4.3181866796   1.9544000933   1.1739179893
H   -5.0447427101   1.2024997207   1.5074294728
C   -4.3677841615   3.1696206602   2.0987292442
H   -4.1136929831   2.8726936190   3.1211982004
H   -5.3758158685   3.5921743388   2.1040465644
H   -3.6653891797   3.9421136500   1.7674115188
C   -4.7809126968   2.3671376586  -0.2218320595
O   -5.9480043925   2.3809762967  -0.5490115324
O   -3.7717240844   2.7814633187  -0.9986017186
C   -4.1479985792   3.2219653008  -2.3256505720
H   -4.8249942349   4.0787334770  -2.2650686137
H   -3.2146536208   3.5068297436  -2.8124070951
H   -4.6295584393   2.4060443259  -2.8717625455
C    2.2218035380   1.0801337549   0.8380473812
O    2.0592747316   2.1432606819   1.4414976255
N    3.4266315419   0.7275819409   0.3255878423
H    3.4811216415  -0.0214952367  -0.3503874250
C    4.5499560945   1.6433991252   0.4215662239
H    4.7504668932   1.8579928556   1.4778356616
C    5.7864470893   1.0214537577  -0.2253030633
H    6.0427267962   0.0855132051   0.2808466243
H    6.6355222642   1.7045300293  -0.1399619647
H    5.6108104505   0.8147635485  -1.2869442107
C    4.2741029882   3.0023081865  -0.2216641109
O    4.7939607784   4.0295364452   0.1569457841
O    3.4660139629   2.9092676262  -1.2863073394
C    3.1875121676   4.1553867696  -1.9690672938
H    2.5257261349   3.8926094668  -2.7949277595
H    2.6910690061   4.8545929794  -1.2903212389
H    4.1133356422   4.5986912503  -2.3463248012
  58
G(CENSO)=       -1506.76688403  G(xTB)=         -95.71894150        !CONF23
C    0.0007800174   0.3914885476  -0.1342045996
H   -0.0152341432   1.4686033279  -0.2809304911
C   -1.1877194768  -0.2999069182   0.1001303061
C   -1.1686932865  -1.6846520953   0.2631295754
H   -2.1035449012  -2.2127122686   0.4163019167
C    0.0444471508  -2.3740902596   0.2405628443
C    1.2366483756  -1.6765008786   0.0307350714
H    2.1835253701  -2.2062965446   0.0203629878
C    1.2135521294  -0.3019176515  -0.1812540600
O   -1.1080122346  -4.4159596952   0.7437769040
C    0.0822613458  -3.8298997801   0.4347369438
N    1.1201917040  -4.5677180953   0.3473849991
C    0.7038341441  -5.9485973472   0.6943986880
C   -0.8409850563  -5.8485948027   0.7422582922
H   -1.2843990145  -6.2768088377   1.6452975016
H   -1.3203472844  -6.2760485567  -0.1465570859
C    1.1806763702  -6.9282991858  -0.3715509381
H    2.2747145583  -6.9553758579  -0.4051157678
H    0.8181998112  -7.9384185857  -0.1480864760
H    0.8090248441  -6.6378737253  -1.3598116881
C    1.2910000802  -6.2969065544   2.0634369703
H    1.0043506100  -7.3145719942   2.3527057031
H    2.3840049917  -6.2388937560   2.0362760674
H    0.9263757460  -5.6022424914   2.8285177915
C   -2.5153866007   0.3916977899   0.1277632645
O   -3.5337424441  -0.1491144542  -0.3079912738
N   -2.5362754389   1.6357255936   0.6614911272
H   -1.6894190128   2.0565257084   1.0144981492
C   -3.7441816180   2.4359306300   0.6131616214
H   -4.5670703050   1.8931677488   1.0941456711
C   -3.5152715835   3.7715327465   1.3179885793
H   -3.2411240305   3.6013047145   2.3638852465
H   -4.4293876698   4.3705242688   1.2954338769
H   -2.7153229045   4.3367541070   0.8271485266
C   -4.1399117215   2.6976766958  -0.8409583170
O   -3.3610704204   2.8246189913  -1.7597175800
O   -5.4688731682   2.8318267414  -0.9471842477
C   -5.9607162334   3.1633276477  -2.2692783712
H   -5.6974566005   2.3736316777  -2.9782176103
H   -7.0436795221   3.2369417434  -2.1662144694
H   -5.5424073717   4.1171329719  -2.6027940484
C    2.5201854613   0.3927668886  -0.4119485697
O    3.5616423285   0.0039892853   0.1209332968
N    2.4959811894   1.4637177266  -1.2387211743
H    1.6384944474   1.7483129544  -1.6892329522
C    3.7005361782   2.2359509237  -1.4817396120
H    4.4917083332   1.5767162290  -1.8610442808
C    3.4166343350   3.3394434068  -2.4996354198
H    2.6428906133   4.0228989079  -2.1327222186
H    3.0827148555   2.8991215713  -3.4444698702
H    4.3274304828   3.9127465651  -2.6900407426
C    4.2733516276   2.8595835621  -0.2105332101
O    5.4511631423   3.1122218575  -0.0769328568
O    3.3282955490   3.1577159155   0.6909759956
C    3.8042280274   3.7823937374   1.9078550848
H    4.2874293003   4.7372405454   1.6823892497
H    2.9155975756   3.9397349834   2.5200354856
H    4.5085414285   3.1216929988   2.4208175002
  58
G(CENSO)=       -1506.76686768  G(xTB)=         -95.71943767        !CONF24
C    0.1237558944   0.8319338844  -0.0652024001
H    0.0410529995   1.9149085894  -0.0781774871
C   -1.0204667974   0.0844590902  -0.3586851240
C   -0.9505545290  -1.3045717730  -0.3992715151
H   -1.8165463691  -1.9087058520  -0.6519679729
C    0.2654459605  -1.9509807240  -0.1531183004
C    1.4033862620  -1.2024471042   0.1418446406
H    2.3549291095  -1.6890034773   0.3252512276
C    1.3310117219   0.1909040805   0.1996373890
O    1.5270242107  -3.9742825483   0.1016739939
C    0.3259873095  -3.4175170000  -0.2148109691
N   -0.6418250832  -4.1907137665  -0.5248363870
C   -0.1496342609  -5.5833715935  -0.3841200382
C    1.3730466308  -5.3979291645  -0.1691459382
H    1.9583608800  -5.6318001304  -1.0663423125
H    1.7694612807  -5.9505924880   0.6869961873
C   -0.8203650941  -6.2103434595   0.8395045741
H   -0.5782559250  -5.6438059319   1.7457917809
H   -1.9084465980  -6.2193455295   0.7173096869
H   -0.4774908981  -7.2427541592   0.9735548089
C   -0.4553805950  -6.3814705448  -1.6461718314
H   -1.5370671737  -6.4703767997  -1.7909814148
H   -0.0252476231  -5.8935031389  -2.5270898888
H   -0.0347738182  -7.3907780767  -1.5688869454
C   -2.2769167250   0.8434128390  -0.6555322287
O   -2.2435393008   2.0069761171  -1.0615296315
N   -3.4485775888   0.1875394671  -0.4638712275
H   -3.4606638200  -0.6633235418   0.0807852933
C   -4.7027076686   0.8949476885  -0.6428612195
H   -4.7562973766   1.2812879676  -1.6672182854
C   -5.8766156760  -0.0451899391  -0.3758970764
H   -6.8223682653   0.4812683656  -0.5295424558
H   -5.8487772762  -0.4176961847   0.6541390043
H   -5.8389861266  -0.8960046598  -1.0631833169
C   -4.7848801551   2.0854869605   0.3140774902
O   -4.3170415936   2.1102494360   1.4308500646
O   -5.5092258044   3.0742610382  -0.2288208860
C   -5.7299747309   4.2272425830   0.6198975665
H   -6.3375962681   4.9122053768   0.0277450901
H   -6.2609459460   3.9344205447   1.5300174046
H   -4.7752356689   4.6924176685   0.8804569736
C    2.5975644552   0.9315555287   0.5060036195
O    3.7011815295   0.4463768236   0.2434064232
N    2.4680852522   2.1517533449   1.0740588704
H    1.5611806130   2.4844346248   1.3649151864
C    3.6391456758   2.9357047305   1.4488262800
H    3.2835761753   3.9633186164   1.6112799388
C    4.3026266331   2.4260694262   2.7238284954
H    5.1262587202   3.0834606021   3.0134623771
H    4.6966669046   1.4171195888   2.5763796634
H    3.5677850834   2.4085531726   3.5343384820
C    4.6385296398   3.0354324000   0.2954446455
O    5.8410935898   3.0169715043   0.4371553840
O    4.0200232262   3.2521044270  -0.8752109650
C    4.8904773329   3.3710908731  -2.0240917949
H    5.5624362139   4.2265024543  -1.9093606288
H    5.4747800016   2.4552422111  -2.1517558299
H    4.2272787036   3.5201129414  -2.8769253578
  58
G(CENSO)=       -1506.76673358  G(xTB)=         -95.71822864        !CONF25
C    0.1982301234   0.6622079963  -0.0272591264
H    0.2696441597   1.7455499749  -0.0738450711
C   -1.0357822000   0.0484004675   0.1937636503
C   -1.1054460133  -1.3374285145   0.3361965880
H   -2.0695104823  -1.7994935742   0.5170660448
C    0.0527953950  -2.1107088505   0.2538406822
C    1.2867712874  -1.4927338230   0.0406170796
H    2.1932133075  -2.0869604107  -0.0086182113
C    1.3600870952  -0.1110648435  -0.1062429995
O   -1.2573130671  -4.0968904795   0.5540333541
C   -0.0105647417  -3.5719607672   0.3952895193
N    0.9876739531  -4.3671113924   0.3748378124
C    0.4500781140  -5.7451755725   0.4842852784
C   -1.0450401999  -5.5144970379   0.8171145991
H   -1.2762156959  -5.6955798209   1.8735974547
H   -1.7318336692  -6.0831306208   0.1842041811
C    0.6273736580  -6.4400761298  -0.8669262723
H    0.0877771528  -5.8997654637  -1.6528770648
H    1.6869318393  -6.4809203355  -1.1397842938
H    0.2404168989  -7.4644932139  -0.8203358360
C    1.1712200503  -6.5062634788   1.5907240002
H    2.2306838127  -6.6293282187   1.3433333753
H    1.0960647222  -5.9701113154   2.5425872724
H    0.7296579345  -7.5015492332   1.7176282492
C   -2.3140483194   0.8178487561   0.3276844028
O   -3.2861842911   0.3542204117   0.9254038409
N   -2.3417026884   2.0575179557  -0.2283740009
H   -1.6500378178   2.3016619331  -0.9231482239
C   -3.5777337384   2.8172581706  -0.2215869183
H   -3.9246487580   2.9278775118   0.8119310367
C   -3.3510787928   4.1921105220  -0.8472001588
H   -2.5861674129   4.7376030648  -0.2859533517
H   -4.2766560428   4.7733489266  -0.8242427450
H   -3.0269654554   4.0960585648  -1.8895993417
C   -4.6630463789   2.0792407034  -1.0070543742
O   -4.4609756818   1.3764783259  -1.9724323473
O   -5.8765320863   2.3708081330  -0.5189413995
C   -6.9955225588   1.7901302899  -1.2335141584
H   -7.0105417662   2.1435812131  -2.2683424048
H   -6.9300784494   0.6988824486  -1.2142946832
H   -7.8859325778   2.1277100542  -0.7023117155
C    2.7153939000   0.4987795005  -0.2951427174
O    3.7281620575  -0.0120635601   0.1875331556
N    2.7703263556   1.6352794924  -1.0280735890
H    1.9357501697   2.0199746357  -1.4452451880
C    4.0315271761   2.3265656290  -1.2244344047
H    4.7562492053   1.6500047480  -1.6951017325
C    3.8208127340   3.5547707553  -2.1086848777
H    4.7734271744   4.0666136220  -2.2674201587
H    3.1198198448   4.2566989568  -1.6438141591
H    3.4269177659   3.2515925766  -3.0840413925
C    4.6807588751   2.7596845636   0.0886129066
O    5.8797605367   2.8779490925   0.2201268274
O    3.7809008209   3.0634856956   1.0327851403
C    4.3293239990   3.5145609155   2.2951015359
H    3.4667984129   3.7046170080   2.9346107730
H    4.9628394711   2.7368518244   2.7306077344
H    4.9098161371   4.4303692499   2.1526601225
  58
G(CENSO)=       -1506.76660116  G(xTB)=         -95.71951193        !CONF26
C   -0.1007060967   0.9983376368   0.0703499338
H   -0.1268464141   2.0837367238   0.0593107388
C   -1.2455990626   0.2417726699   0.3057953924
C   -1.1569577001  -1.1500799853   0.3682805289
H   -2.0533115652  -1.7275535457   0.5651747093
C    0.0716123515  -1.7802330714   0.1788501863
C    1.2179990662  -1.0169762390  -0.0673498264
H    2.1639904944  -1.5379484152  -0.1779604005
C    1.1329587196   0.3710914478  -0.1245167107
O   -0.9545800891  -3.9122093286   0.5698410272
C    0.1825959005  -3.2442282905   0.2343034252
N    1.2406279995  -3.9199923658   0.0010987984
C    0.9089684386  -5.3464671034   0.2367718094
C   -0.6293881513  -5.3249527324   0.4213513512
H   -0.9740746400  -5.8476146952   1.3178332937
H   -1.1670661168  -5.7000128485  -0.4574647830
C    1.3281670446  -6.1890460760  -0.9625432423
H    0.8599035380  -5.8175353955  -1.8801232184
H    2.4153108738  -6.1607329684  -1.0901121341
H    1.0261258019  -7.2328129744  -0.8178335668
C    1.6245418092  -5.8053718343   1.5084135808
H    2.7085250508  -5.6972080129   1.3980840981
H    1.3026680984  -5.2090999513   2.3696208576
H    1.3997045207  -6.8587379090   1.7115062019
C   -2.5912010684   0.8589559555   0.5332476053
O   -3.4712475525   0.2696158849   1.1637733326
N   -2.7879898421   2.1008721654   0.0237422243
H   -2.1544242612   2.4602109355  -0.6763143598
C   -4.0931878202   2.7241232767   0.1384253779
H   -4.3603577244   2.8109543457   1.1979206081
C   -4.0702496335   4.1062116950  -0.5115759783
H   -5.0470435349   4.5867992931  -0.4098896324
H   -3.8298039644   4.0290447871  -1.5777744298
H   -3.3219379377   4.7379821763  -0.0230439822
C   -5.1563231924   1.8651289179  -0.5479935244
O   -4.9777378721   1.2201996185  -1.5573813356
O   -6.3340238315   1.9812265723   0.0817448892
C   -7.4416524280   1.2740527943  -0.5278635434
H   -7.2333253877   0.2010362267  -0.5586516951
H   -8.3023059744   1.4766497473   0.1102506857
H   -7.6206806957   1.6469323723  -1.5403439353
C    2.3196492433   1.2585786347  -0.3539761966
O    2.3033600483   2.4466046089  -0.0193946480
N    3.4011826239   0.6957968677  -0.9376180335
H    3.3554368138  -0.2479433695  -1.2897169295
C    4.5821944612   1.4880853282  -1.2608569164
H    5.3976233964   0.7710159018  -1.4325393357
C    4.3924969447   2.3397820356  -2.5111532310
H    5.3198718074   2.8625063848  -2.7586842369
H    3.6046969006   3.0823204592  -2.3587590008
H    4.1185271890   1.6961254053  -3.3524987313
C    5.0337418897   2.3312109689  -0.0678288523
O    5.4642622322   3.4593111698  -0.1590012111
O    4.9949723144   1.6284183736   1.0744722888
C    5.4090236177   2.3484243193   2.2586046436
H    5.2946561408   1.6433788873   3.0827302050
H    6.4520085380   2.6659614678   2.1701134068
H    4.7678543233   3.2210869560   2.4127784032
  58
G(CENSO)=       -1506.76655365  G(xTB)=         -95.71953666        !CONF27
C   -0.0543552616   0.1207235122  -0.0081505581
H   -0.1009833007   1.2058209833  -0.0464308518
C   -1.2197094892  -0.6309975552  -0.1616907206
C   -1.1562821084  -2.0239772192  -0.1325600418
H   -2.0659944505  -2.5960797184  -0.2769294972
C    0.0629582605  -2.6651857191   0.0883241649
C    1.2237162470  -1.9086039252   0.2649122393
H    2.1731674261  -2.4009989879   0.4465619722
C    1.1714577374  -0.5200642101   0.1968831631
O   -1.0515021717  -4.7886747018   0.0690594029
C    0.1401090000  -4.1315164832   0.1373515408
N    1.2097411331  -4.8200452515   0.2444517503
C    0.8045125683  -6.2442585887   0.3322036068
C   -0.7053930598  -6.2017523864  -0.0099783518
H   -1.3354699349  -6.7452371877   0.6994337287
H   -0.9167860370  -6.5407776699  -1.0312089665
C    1.5939652468  -7.0816283413  -0.6674434191
H    2.6601944608  -7.0708625434  -0.4186269651
H    1.2472321163  -8.1213789467  -0.6493447754
H    1.4695975914  -6.6925324522  -1.6834573660
C    1.0466779750  -6.7254453641   1.7640948963
H    0.4575835515  -6.1353575384   2.4751903299
H    0.7601531273  -7.7786714698   1.8649907787
H    2.1050492750  -6.6268449190   2.0267761857
C   -2.5620223225  -0.0059688816  -0.4058968113
O   -3.4381833802  -0.6057174743  -1.0331413383
N   -2.7420248467   1.2385077437   0.0928195859
H   -2.0483319894   1.6689403372   0.6893762958
C   -3.9870567849   1.9613834122  -0.0923655708
H   -4.3610133530   1.7644667274  -1.1038341681
C   -5.0574177856   1.5476999007   0.9301639722
H   -5.2350601362   0.4721441888   0.8471873879
H   -5.9966253216   2.0739473896   0.7380089936
H   -4.7216588606   1.7754917267   1.9474918544
C   -3.6924687280   3.4445819021   0.0496273144
O   -2.6961103979   3.9017588462   0.5710205833
O   -4.6983620158   4.1779625824  -0.4363940227
C   -4.5618459951   5.6142189471  -0.2857780161
H   -5.4653484155   6.0371237325  -0.7253057085
H   -4.4905014587   5.8791695424   0.7725844941
H   -3.6753088513   5.9675804694  -0.8191922842
C    2.4566334529   0.2313506266   0.3901406485
O    3.3739410706  -0.2363085292   1.0678809160
N    2.5357575510   1.4367127579  -0.2185173395
H    1.8080666943   1.7521622162  -0.8453400563
C    3.7142026181   2.2760523553  -0.1074883901
H    4.1020246825   2.2048086681   0.9157971886
C    4.8176683427   1.8615038658  -1.0936106723
H    5.7114465353   2.4750802793  -0.9511610265
H    4.4688246207   1.9724438866  -2.1259123378
H    5.0800227758   0.8147058891  -0.9182389387
C    3.2938067631   3.7108476070  -0.3776902396
O    2.2409942192   4.0365856475  -0.8866811379
O    4.2573704303   4.5645208404  -0.0186544671
C    3.9970319460   5.9632684206  -0.3014470130
H    3.8516232768   6.1113495469  -1.3749045698
H    3.1124497160   6.3014664321   0.2449141143
H    4.8839049861   6.4965507758   0.0413460732
  58
G(CENSO)=       -1506.76652678  G(xTB)=         -95.71851571        !CONF28
C   -0.2117585069   1.1979505275  -0.1291381102
H   -0.3572057304   2.2730944760  -0.1049560973
C   -1.2804022604   0.3609007797  -0.4523261973
C   -1.0862948846  -1.0172134605  -0.5130491514
H   -1.8882025411  -1.6898082688  -0.8015084486
C    0.1729789177  -1.5593194873  -0.2425961442
C    1.2326619155  -0.7203393323   0.1083960103
H    2.2087985838  -1.1572701369   0.2922049340
C    1.0376525299   0.6612146973   0.1711412381
O    1.6049730611  -3.4677426830   0.0049612582
C    0.3684854143  -3.0117840896  -0.3412758484
N   -0.5131702820  -3.8605538910  -0.7043597401
C    0.0979554874  -5.2065639876  -0.5801314268
C    1.5897578526  -4.8915036122  -0.3078891828
H    2.2222316013  -5.0459390775  -1.1901029415
H    2.0065025360  -5.4309075028   0.5469893077
C   -0.5534822251  -5.9237576774   0.6036319334
H   -0.3906847796  -5.3642924168   1.5317816828
H   -1.6321135210  -6.0230815816   0.4440516954
H   -0.1265485525  -6.9261439279   0.7232242500
C   -0.0928575040  -5.9941046994  -1.8712129942
H   -1.1565006856  -6.1779178619  -2.0546707477
H    0.3175093806  -5.4445715974  -2.7248781098
H    0.4167302138  -6.9623072946  -1.8045564346
C   -2.5993429748   1.0047832064  -0.7541668442
O   -2.6732732805   2.1727817388  -1.1396258596
N   -3.7043493791   0.2366937447  -0.5864013739
H   -3.6403717139  -0.6279073169  -0.0678337675
C   -5.0224506000   0.8070553307  -0.8002541047
H   -5.0870014422   1.1888071916  -1.8259490807
C   -6.0946558128  -0.2576452420  -0.5746231218
H   -6.0586252719  -0.6382857754   0.4522404197
H   -5.9457649067  -1.0916715213  -1.2674442704
H   -7.0856570480   0.1675993210  -0.7532424469
C   -5.3123982716   2.0099194940   0.0968120665
O   -6.0687338434   2.9019150204  -0.2212939503
O   -4.7041018395   1.9207776161   1.2871073569
C   -4.9612568553   3.0136683872   2.2016796955
H   -4.3824053237   2.7853190361   3.0971683987
H   -4.6291119369   3.9587839698   1.7632773434
H   -6.0274172631   3.0688739730   2.4390956548
C    2.1404959701   1.6183962922   0.5083906916
O    2.1354187432   2.7789790753   0.0924015831
N    3.1359636165   1.1504189641   1.2962328396
H    3.1173089702   0.2042194165   1.6463662598
C    4.2692503799   1.9940840748   1.6293846066
H    3.9182763965   2.9049276805   2.1309632984
C    5.2310527784   1.2372318734   2.5439809498
H    6.0798425224   1.8755798784   2.8023568982
H    5.6090272675   0.3339011613   2.0526912807
H    4.7211480513   0.9514789862   3.4695847744
C    5.0283899617   2.4825694374   0.3970645287
O    5.6429409986   3.5270670598   0.3769556770
O    5.0002054327   1.6003873554  -0.6099168621
C    5.7284214307   1.9897524377  -1.7995196154
H    5.5886508643   1.1712126332  -2.5063315374
H    5.3185298303   2.9186527570  -2.2056547388
H    6.7897899114   2.1212084200  -1.5706840005
  58
G(CENSO)=       -1506.76649449  G(xTB)=         -95.71888454        !CONF29
C   -0.0643314999   0.2498458363   0.4207924348
H   -0.0779719445   1.3343238117   0.4930348878
C   -1.2629065506  -0.4537149239   0.3014313953
C   -1.2466312265  -1.8432089562   0.1831634394
H   -2.1845154014  -2.3746598559   0.0649893250
C   -0.0353010054  -2.5339787430   0.2272393488
C    1.1619578436  -1.8287297349   0.3721580091
H    2.1060084957  -2.3615273151   0.4175569099
C    1.1519214251  -0.4396428879   0.4466448153
O   -1.2182466804  -4.6177221752   0.1340424141
C   -0.0045907786  -3.9992636401   0.1235066116
N    1.0456014955  -4.7196636801   0.0360923977
C    0.6034019109  -6.1357673309   0.0339439659
C   -0.9333739122  -6.0237783903  -0.1217121046
H   -1.4962876712  -6.6204218834   0.6012288674
H   -1.2731780266  -6.2532376555  -1.1387378130
C    1.2417266885  -6.8882102002  -1.1277545850
H    1.0098251792  -6.4002309593  -2.0802933168
H    2.3298097862  -6.9229613260  -1.0105806476
H    0.8667723904  -7.9175629693  -1.1650892686
C    0.9920174585  -6.7611519525   1.3749406328
H    0.6804414444  -7.8114750948   1.4093179922
H    2.0765947627  -6.7157254732   1.5177045447
H    0.5113020764  -6.2282077789   2.2030191746
C   -2.5914915304   0.2349275298   0.2465950484
O   -3.5291448942  -0.2225327772  -0.4107669511
N   -2.7085917088   1.3803253299   0.9572347898
H   -1.9343028181   1.7287098798   1.5027654397
C   -3.9283824658   2.1648742205   0.8991648336
H   -4.7804951098   1.5479654657   1.2113867688
C   -3.8092228710   3.3828125195   1.8139714954
H   -4.7312007350   3.9685727364   1.7757164430
H   -2.9746393120   4.0229795733   1.5073278879
H   -3.6484564789   3.0602808883   2.8475760735
C   -4.2665695998   2.6313475759  -0.5157606446
O   -5.4014304012   2.8486997997  -0.8815829147
O   -3.1761007251   2.8406891980  -1.2643637150
C   -3.4253737463   3.3169732281  -2.6090733197
H   -4.0265661281   2.5895241326  -3.1615579283
H   -3.9408339939   4.2811584541  -2.5823744599
H   -2.4410776297   3.4229392890  -3.0662435216
C    2.4727483588   0.2580900970   0.5922971841
O    3.4287849430  -0.2899011858   1.1444100828
N    2.5360237870   1.5105966007   0.0853885910
H    1.7676771647   1.8927705519  -0.4490339264
C    3.7459029498   2.3086359892   0.1553224837
H    4.2155440327   2.1532997788   1.1342019755
C    4.7501487468   1.9400858162  -0.9481412938
H    4.3207185169   2.1362545089  -1.9364084098
H    4.9924636114   0.8768268232  -0.8709292995
H    5.6716179938   2.5182869223  -0.8381805118
C    3.3484737358   3.7691721669   0.0244932878
O    2.2658141780   4.1562342716  -0.3658361120
O    4.3639292721   4.5709898434   0.3577738128
C    4.1226309821   5.9926716435   0.1997878276
H    5.0501157668   6.4779179051   0.5042324102
H    3.8939906205   6.2237594495  -0.8440940707
H    3.2964532605   6.3098947449   0.8417927660
  58
G(CENSO)=       -1506.76622184  G(xTB)=         -95.71805646        !CONF30
C    0.1269909030   0.7972966769  -0.6281117950
H    0.0808074494   1.8636212833  -0.8240974464
C   -1.0515405786   0.0517340054  -0.5776564559
C   -0.9916700794  -1.3230349704  -0.3608495653
H   -1.8871158069  -1.9364170299  -0.3647126553
C    0.2433019795  -1.9503940294  -0.1763168998
C    1.4179874541  -1.1956964915  -0.1950340506
H    2.3718106354  -1.6977917798  -0.0698954974
C    1.3580139872   0.1813691453  -0.4191837160
O    1.5344039825  -3.9514021870   0.1111711694
C    0.2895355442  -3.4048206763   0.0245059019
N   -0.7223515078  -4.1775765217   0.1160323602
C   -0.2072217537  -5.5620426820   0.2463143823
C    1.3167969525  -5.3555785229   0.4369749915
H    1.9315602631  -5.9584388876  -0.2370092798
H    1.6388677076  -5.5112416395   1.4733802588
C   -0.8445170326  -6.2490752384   1.4489595815
H   -0.6682223011  -5.6725477678   2.3631735452
H   -1.9250959722  -6.3505987888   1.3044942935
H   -0.4201899848  -7.2507294091   1.5840487215
C   -0.5179633065  -6.3172869821  -1.0469587660
H   -1.5983488731  -6.3480531557  -1.2218360204
H   -0.0420361854  -5.8281569791  -1.9042537851
H   -0.1468781778  -7.3466725863  -0.9839054707
C   -2.3417178491   0.7803090981  -0.8015902330
O   -2.3771575020   1.8556919901  -1.4014482105
N   -3.4674213247   0.1899014594  -0.3248883983
H   -3.3911024902  -0.5468644597   0.3623159440
C   -4.7388862489   0.8801214515  -0.4339560471
H   -4.9362399645   1.1053985401  -1.4881689443
C   -5.8570842994   0.0079656560   0.1338058024
H   -5.9090636301  -0.9378111914  -0.4142785105
H   -6.8192379858   0.5177544231   0.0354519628
H   -5.6827015022  -0.2042768217   1.1945610337
C   -4.6964099594   2.2038377431   0.3309958480
O   -4.0765507007   2.3917128014   1.3543272748
O   -5.4959423043   3.1089139688  -0.2505445089
C   -5.5982071709   4.3830790568   0.4313851995
H   -6.2799863598   4.9823089851  -0.1728591119
H   -6.0012232844   4.2446649463   1.4386608790
H   -4.6163524595   4.8611716483   0.4864853888
C    2.5855544142   1.0378556725  -0.4868909273
O    2.6216797146   2.0574023693  -1.1791531314
N    3.6428130399   0.6351017766   0.2566699312
H    3.5259357958  -0.1023410572   0.9348745770
C    4.8882903695   1.3939972141   0.2630996667
H    5.4535345146   1.0509748072   1.1410359294
C    5.7204082662   1.1557608591  -0.9916768147
H    6.6747127603   1.6833484847  -0.9195479140
H    5.1929826416   1.5121263128  -1.8803909225
H    5.9184991460   0.0853227645  -1.0994081163
C    4.6437582467   2.8867340713   0.5002505613
O    5.2743915820   3.7717668390  -0.0338620049
O    3.7177643399   3.0879588189   1.4505244195
C    3.4234584455   4.4730916380   1.7457965996
H    4.3158409003   4.9840516805   2.1186328711
H    3.0537464968   4.9794993489   0.8495102021
H    2.6496905494   4.4489833739   2.5140138556
  58
G(CENSO)=       -1506.76618506  G(xTB)=         -95.71826583        !CONF31
C   -0.0065445321   0.3602072426  -0.0553768581
H   -0.0999607606   1.4409418710  -0.1229842841
C   -1.1176676352  -0.4149974978   0.2914704769
C   -0.9763933656  -1.7885233414   0.4603476280
H   -1.8373887203  -2.3849117365   0.7429952509
C    0.2674329161  -2.3962165934   0.2743799770
C    1.3759077423  -1.6199571953  -0.0639613287
H    2.3521730580  -2.0734651028  -0.1953711590
C    1.2386099556  -0.2425168462  -0.2359011237
O    1.6584443950  -4.3485342585   0.3571844743
C    0.3935905416  -3.8504166233   0.4428506023
N   -0.5664174823  -4.6607925955   0.6684231102
C    0.0312332516  -6.0062829031   0.8469332597
C    1.5049009086  -5.7964868011   0.4183411546
H    1.7156749593  -6.1970802516  -0.5804533044
H    2.2336026768  -6.1843422440   1.1353191899
C   -0.0796948855  -6.3884270618   2.3240769674
H   -1.1291559585  -6.4071169067   2.6355765583
H    0.3509816712  -7.3820470016   2.4936852105
H    0.4543513327  -5.6660483561   2.9516330599
C   -0.6824415045  -7.0227739093  -0.0368956866
H   -1.7297869721  -7.1247218768   0.2656310478
H   -0.6520579076  -6.7129722021  -1.0867953936
H   -0.2024368752  -8.0044803891   0.0493144219
C   -2.4753266218   0.1771440558   0.5362628257
O   -3.2962099064  -0.3815722742   1.2662289792
N   -2.7345929249   1.3470107734  -0.0931031862
H   -2.1066094146   1.7111859379  -0.7972353280
C   -4.0151748316   2.0178149122   0.0423055468
H   -4.8187780332   1.2693441534   0.0392843301
C   -4.0998157425   2.8375390021   1.3384093018
H   -3.9180267866   2.1783332350   2.1913513615
H   -5.0917503445   3.2842648902   1.4466557798
H   -3.3465301376   3.6323956824   1.3367225004
C   -4.1917431792   2.9235251822  -1.1640751573
O   -3.3107774196   3.1968627589  -1.9546618437
O   -5.4362446546   3.4026536327  -1.2220862389
C   -5.7077132146   4.3266599773  -2.3072246790
H   -5.0613891677   5.2047474063  -2.2267231612
H   -5.5512198053   3.8343066984  -3.2706740936
H   -6.7536354749   4.6099983821  -2.1888047304
C    2.4722218285   0.5396651699  -0.5675972449
O    3.5906861104   0.1651473389  -0.2073704068
N    2.3008830164   1.6716808113  -1.2888689141
H    1.3855430145   1.9478026339  -1.6118345491
C    3.4365010575   2.5136296712  -1.6190550400
H    4.1783199535   1.9325349195  -2.1817503648
C    2.9735560681   3.7079813019  -2.4518580007
H    3.8300541877   4.3354251148  -2.7114527921
H    2.2495507539   4.3151806408  -1.8975044479
H    2.5084789680   3.3599413757  -3.3797107163
C    4.1782520968   3.0199578800  -0.3837786015
O    5.3616464247   3.2817429139  -0.3908766302
O    3.3660454101   3.2125145679   0.6633068800
C    4.0027859320   3.7244256604   1.8590154946
H    4.7793384233   3.0333953702   2.1985683704
H    4.4396380325   4.7084077361   1.6662763123
H    3.2080646875   3.7985666086   2.6019744116
  58
G(CENSO)=       -1506.76607266  G(xTB)=         -95.71834493        !CONF32
C    0.2332304134   1.0257093831  -0.4817160243
H    0.2882863173   2.1036171807  -0.5951855173
C   -1.0072128164   0.3956001165  -0.4279179681
C   -1.0764296389  -0.9911710107  -0.2785936666
H   -2.0327070525  -1.4979852908  -0.1988654806
C    0.0975668078  -1.7423601836  -0.1902431331
C    1.3402483576  -1.1054181192  -0.2484065242
H    2.2388181025  -1.7134351434  -0.2075598673
C    1.4076866007   0.2783448940  -0.3900815706
O   -1.1982469512  -3.7592720760  -0.1040167401
C    0.0433246780  -3.2021388387  -0.0375962854
N    1.0470630759  -3.9717068993   0.1355469866
C    0.5332184136  -5.3631405175   0.1530118243
C   -1.0023699934  -5.1695880544   0.2092177937
H   -1.4148410089  -5.3500091273   1.2090679114
H   -1.5500276775  -5.7597137455  -0.5305733061
C    0.9698637877  -6.0531856488  -1.1406418611
H    0.5702043181  -5.5259584481  -2.0142775581
H    2.0620963687  -6.0680907537  -1.2158559819
H    0.6062106129  -7.0869089635  -1.1612855516
C    1.0608960863  -6.1064806374   1.3747914838
H    2.1508374578  -6.1984568308   1.3255408926
H    0.7975103514  -5.5763885432   2.2960821498
H    0.6329393414  -7.1145754490   1.4200673331
C   -2.2290862003   1.2605681058  -0.4898201041
O   -2.2169612203   2.4224696293  -0.0777019712
N   -3.3394096706   0.7088732701  -1.0319344490
H   -3.3319138595  -0.2405893016  -1.3733440890
C   -4.5838524229   1.4522073331  -1.0654970755
H   -4.4366167047   2.3965548629  -1.6041901484
C   -5.6695989347   0.6240223820  -1.7498104387
H   -6.6046485369   1.1891536154  -1.7878402619
H   -5.8477433490  -0.3094665706  -1.2047545846
H   -5.3699401525   0.3865546767  -2.7754897470
C   -5.0331763817   1.7886894699   0.3566661277
O   -4.8666185648   1.0789073104   1.3233195524
O   -5.7015167480   2.9504810907   0.3725780040
C   -6.2510233063   3.3382208254   1.6556548461
H   -5.4491885469   3.4555996799   2.3897729589
H   -6.7504839990   4.2917687811   1.4815292719
H   -6.9677033153   2.5893783175   2.0046972756
C    2.7087560367   1.0135647372  -0.4941495925
O    2.8025603917   2.0675123962  -1.1272938284
N    3.7647152527   0.4641188183   0.1492098156
H    3.6181238910  -0.3038049273   0.7866049872
C    5.0758602378   1.1023672420   0.1163260808
H    5.6563527488   0.6574715024   0.9364741025
C    5.8043051270   0.8644962943  -1.2011857755
H    6.8057662198   1.3004242143  -1.1647612808
H    5.2581163795   1.3178328598  -2.0325714874
H    5.8953566404  -0.2111981691  -1.3779202224
C    4.9868545688   2.5949615433   0.4473302193
O    5.6596149689   3.4502552256  -0.0838034448
O    4.1473028972   2.8218697657   1.4692422716
C    3.9978487470   4.2084322236   1.8530154520
H    3.6258007252   4.7954360722   1.0083214050
H    3.2696326503   4.2088223058   2.6648800530
H    4.9526973098   4.6167395049   2.1965080023
  58
G(CENSO)=       -1506.76592575  G(xTB)=         -95.71685524        !CONF33
C    0.2246922788   0.7139090721   0.0389987884
H    0.2648866563   1.7995278199   0.0072520434
C   -0.9871532602   0.0649162040   0.2989040456
C   -1.0184348847  -1.3209595946   0.4190443331
H   -1.9597287672  -1.8193700972   0.6249666454
C    0.1548146721  -2.0660259117   0.2805557416
C    1.3640115839  -1.4161265586   0.0332639958
H    2.2875712425  -1.9773313240  -0.0566192122
C    1.3983136919  -0.0276676277  -0.0970251090
O    1.2784165131  -4.1827360529   0.1921585887
C    0.1009831851  -3.5296239482   0.3983363739
N   -0.9403206736  -4.2187897893   0.6624680866
C   -0.5434488595  -5.6470087257   0.6064972120
C    1.0004279696  -5.5796235716   0.5009329163
H    1.4161332068  -6.1935289697  -0.3027649525
H    1.4997785203  -5.8177420501   1.4476899660
C   -0.9992544491  -6.3723358404   1.8673512245
H   -2.0922451866  -6.3789510371   1.9318061054
H   -0.6489236315  -7.4109106983   1.8550458578
H   -0.6010291679  -5.8825901464   2.7621417380
C   -1.1682229098  -6.2710671183  -0.6428134287
H   -0.8216160080  -5.7568889593  -1.5463755802
H   -0.8921198646  -7.3292004783  -0.7173089413
H   -2.2599591710  -6.1993520190  -0.6009112142
C   -2.2771285666   0.8025722793   0.4888102251
O   -3.2088309775   0.3198939464   1.1341133545
N   -2.3659690072   2.0314980173  -0.0823271809
H   -1.7043085677   2.2951945025  -0.7987850606
C   -3.6148171019   2.7700965266  -0.0138938783
H   -3.8890344750   2.9133938569   1.0376849825
C   -3.4571894281   4.1273314800  -0.6971863643
H   -4.3926191199   4.6887895650  -0.6303149318
H   -3.1986200237   4.0061872897  -1.7551905815
H   -2.6701230143   4.7059031074  -0.2037110081
C   -4.7925206424   2.0246495210  -0.6418307987
O   -5.9406153974   2.1912022383  -0.2913818274
O   -4.4168305434   1.2383746381  -1.6593924337
C   -5.4862881571   0.5209514874  -2.3220835605
H   -6.1981894387   1.2226953004  -2.7657135407
H   -5.0010325673  -0.0720062589  -3.0980390110
H   -6.0010301355  -0.1303124173  -1.6102474289
C    2.7328090079   0.6134674513  -0.3255212233
O    3.7725655225   0.1121881841   0.1078980196
N    2.7398582679   1.7642819113  -1.0375464116
H    1.8832769508   2.1431680867  -1.4133023143
C    3.9792623638   2.4855918425  -1.2630438090
H    4.7022464938   1.8321274615  -1.7676904812
C    3.7131813604   3.7226289148  -2.1195389299
H    4.6485371191   4.2584466121  -2.2999623778
H    3.0121993530   4.4006587138  -1.6204512927
H    3.2946050516   3.4264040838  -3.0867215576
C    4.6619663641   2.9128505496   0.0350036590
O    5.8614771622   3.0591012073   0.1279292510
O    3.7874539037   3.1776547789   1.0139838278
C    4.3664713493   3.6236506801   2.2644896519
H    5.0324782968   2.8554629878   2.6671479785
H    4.9197026758   4.5553872118   2.1170598591
H    3.5212496132   3.7831794223   2.9346919310
  58
G(CENSO)=       -1506.76592111  G(xTB)=         -95.71805311        !CONF34
C   -0.1912233807   0.6689762204   0.0459069003
H   -0.2536349595   1.7498546341  -0.0419637211
C   -1.3155661176  -0.1173643019   0.2838674479
C   -1.1928912130  -1.5077852592   0.3242221223
H   -2.0798555392  -2.1097945315   0.4873374461
C    0.0532199139  -2.1060879677   0.1479695430
C    1.1835508764  -1.3117911484  -0.0729715424
H    2.1373010411  -1.8043449954  -0.2354549727
C    1.0618662670   0.0732027529  -0.1237394166
O   -0.9315479049  -4.2667629009   0.4818904343
C    0.1972684342  -3.5679194042   0.1829917947
N    1.2765211397  -4.2151878194  -0.0325198307
C    0.9725246079  -5.6528692840   0.1695418979
C   -0.5693951205  -5.6696629480   0.3250639989
H   -0.9181843673  -6.2101247950   1.2093971610
H   -1.0815752646  -6.0479239411  -0.5673654051
C    1.4327092897  -6.4618788683  -1.0379583215
H    1.1517023591  -7.5147684951  -0.9192486917
H    0.9729519587  -6.0824788501  -1.9565652873
H    2.5210450826  -6.4067950375  -1.1448114526
C    1.6749697412  -6.1213290010   1.4450178186
H    2.7582705522  -5.9892699510   1.3559292149
H    1.3258860889  -5.5484484790   2.3115262907
H    1.4684774889  -7.1827481980   1.6241310765
C   -2.6885696525   0.4573626933   0.4579537453
O   -3.6993782876  -0.2023553978   0.2034119229
N   -2.7663760678   1.7280921460   0.9139071732
H   -1.9314910240   2.2549716868   1.1214992191
C   -4.0539269988   2.3837739243   1.0539718619
H   -4.6886571640   1.8106635316   1.7417341732
C   -3.8600852034   3.8019433144   1.5887437688
H   -3.2479877828   4.3984695724   0.9035150427
H   -3.3701536747   3.7698533426   2.5671448495
H   -4.8304949157   4.2909974603   1.7064794573
C   -4.8351394072   2.4449035883  -0.2573236255
O   -6.0464037097   2.4635966620  -0.2994034453
O   -4.0377164664   2.5548397015  -1.3270768580
C   -4.7159968529   2.6512636151  -2.6028348292
H   -5.3315138237   1.7632355849  -2.7709854828
H   -5.3410619665   3.5481834577  -2.6351733033
H   -3.9231615066   2.7118682125  -3.3490302552
C    2.2215908911   0.9814419178  -0.3979786532
O    2.0558831855   2.0995083148  -0.8932245317
N    3.4488039917   0.5207131826  -0.0635495855
H    3.5388616028  -0.3241614072   0.4799405991
C    4.6403121030   1.3315062404  -0.2902718272
H    5.4380171091   0.8844209687   0.3192273706
C    5.0703060532   1.3373108936  -1.7525804549
H    5.9999556717   1.8992529630  -1.8713638542
H    4.3033325825   1.7985195041  -2.3802567690
H    5.2356526592   0.3093204061  -2.0879581371
C    4.4702320195   2.7534178411   0.2513283883
O    4.9119475131   3.7437283270  -0.2872429997
O    3.8636175861   2.7536632145   1.4489825298
C    3.6716243099   4.0567103775   2.0463925376
H    4.6350650676   4.5417262993   2.2279120444
H    3.0581309795   4.6849672014   1.3941161404
H    3.1561325256   3.8713968973   2.9895209612
  58
G(CENSO)=       -1506.76569773  G(xTB)=         -95.71721474        !CONF35
C   -0.3088792603   0.7213912792   0.3860255327
H   -0.4713255472   1.7942060296   0.4520686302
C   -1.3957310224  -0.1424096989   0.2541944306
C   -1.1852515775  -1.5166571357   0.1444354339
H   -2.0379185866  -2.1743997554   0.0152829714
C    0.1092039017  -2.0333377674   0.2129973596
C    1.1952807788  -1.1682606438   0.3675449861
H    2.2038786320  -1.5634356277   0.4282710122
C    0.9902626566   0.2061834541   0.4298677879
O   -0.7739874040  -4.2606748195   0.1175363901
C    0.3432971310  -3.4812960117   0.1258923644
N    1.4842141440  -4.0509573348   0.0701579144
C    1.2416904239  -5.5144343417   0.0740664273
C   -0.2930118481  -5.6176484879  -0.1083453683
H   -0.7810650669  -6.2750243821   0.6164311151
H   -0.5792343684  -5.9082197484  -1.1261253399
C    1.9984797437  -6.1786115731  -1.0703118646
H    1.7211222713  -5.7304935953  -2.0302546867
H    3.0787739260  -6.0650440439  -0.9327676084
H    1.7670622244  -7.2494204017  -1.1075256596
C    1.6890594412  -6.0719161979   1.4265997537
H    2.7545424162  -5.8774552823   1.5867493232
H    1.1253668309  -5.6051907473   2.2422250154
H    1.5238155398  -7.1548327085   1.4648233281
C   -2.8046776330   0.3579019047   0.1691471822
O   -3.6380147783  -0.1868176107  -0.5575764260
N   -3.1148704990   1.4267613748   0.9402593037
H   -2.4150845589   1.8609059597   1.5239839410
C   -4.4187960996   2.0513673509   0.8377306622
H   -5.2004942321   1.2987292674   0.9976145374
C   -4.5491306890   3.1667453194   1.8732677467
H   -5.5380495236   3.6275501499   1.8065980880
H   -3.7917161178   3.9412625134   1.7089095676
H   -4.4267279238   2.7578468537   2.8810838337
C   -4.6119535518   2.6378640605  -0.5612403355
O   -3.7249337814   3.0778580023  -1.2585380406
O   -5.9123548486   2.6547434690  -0.8842080772
C   -6.2345404314   3.2681377606  -2.1568819636
H   -5.9188908932   4.3151818971  -2.1650123488
H   -5.7463822696   2.7263300522  -2.9714975313
H   -7.3187248516   3.1961387628  -2.2476390887
C    2.1950571485   1.0833153976   0.5799498334
O    3.2027989730   0.6979153265   1.1763604292
N    2.1165921745   2.3138484288   0.0197521451
H    1.3607542759   2.5261468627  -0.6143171512
C    3.2410440636   3.2405541061   0.0955544840
H    3.0611997813   4.0078411385  -0.6700805223
C    3.3505936906   3.9101178611   1.4603380174
H    4.1594920803   4.6448859565   1.4571649637
H    3.5566217674   3.1712655473   2.2392249369
H    2.4119446736   4.4220984133   1.6917447703
C    4.5572339315   2.5684989360  -0.3062472044
O    5.6230680558   2.7901391384   0.2235917175
O    4.3985570548   1.7846753831  -1.3839968129
C    5.5939997767   1.1117281545  -1.8429461468
H    5.2811293860   0.5154394847  -2.7007977864
H    6.3533571536   1.8403267875  -2.1409001312
H    5.9894641116   0.4652893692  -1.0541580431
  58
G(CENSO)=       -1506.76528830  G(xTB)=         -95.71878546        !CONF36
C    0.0511006599   0.8209472767  -0.1097373989
H   -0.0433848263   1.9009925040  -0.1743089173
C   -1.0932870431   0.0511924155  -0.3376730370
C   -1.0104904406  -1.3375589251  -0.3165830230
H   -1.8757749322  -1.9608539678  -0.5201250206
C    0.2176521028  -1.9611801093  -0.0721832705
C    1.3550129013  -1.1899840583   0.1600155113
H    2.3157558579  -1.6590481026   0.3408620182
C    1.2710410601   0.2039037686   0.1540463132
O    1.5090242969  -3.9602002969   0.2235762375
C    0.2915717636  -3.4283671269  -0.0727603741
N   -0.6779359847  -4.2229960975  -0.3159008687
C   -0.1660464822  -5.6039107605  -0.1382155921
C    1.3609105798  -5.3955592377   0.0198532342
H    1.9202107180  -5.6633298613  -0.8844175611
H    1.7895599360  -5.9069048151   0.8860785811
C   -0.7899596862  -6.1908550857   1.1292046979
H   -0.4311889525  -7.2139358613   1.2904422663
H   -0.5250862357  -5.5880400027   2.0051877664
H   -1.8812359469  -6.2155211698   1.0428030046
C   -0.5036574977  -6.4521153870  -1.3589137019
H   -0.0698498802  -7.4537257850  -1.2579303307
H   -1.5884535111  -6.5567161363  -1.4649307670
H   -0.1076426749  -5.9934312863  -2.2710140974
C   -2.3638006835   0.7856879440  -0.6371824576
O   -2.3513757120   1.9352833829  -1.0820356584
N   -3.5249272005   0.1237179025  -0.4049622849
H   -3.5202532354  -0.7062762192   0.1709941365
C   -4.7891162213   0.8108582562  -0.5914889709
H   -4.8578746540   1.1643776747  -1.6267164571
C   -5.9489422658  -0.1337804948  -0.2826665756
H   -5.9063107851  -0.4734548330   0.7581820436
H   -5.9083602722  -1.0054281568  -0.9431824286
H   -6.9024128914   0.3766665415  -0.4425701636
C   -4.8749144738   2.0297785860   0.3285388948
O   -4.3974367088   2.0936962641   1.4397309199
O   -5.6133495759   2.9943616368  -0.2382625827
C   -5.8360090036   4.1721626577   0.5750057755
H   -6.3599013113   3.9051839354   1.4971492749
H   -4.8825782413   4.6508370673   0.8150631619
H   -6.4512752238   4.8345515195  -0.0346716400
C    2.5390525232   0.9688561020   0.3883768322
O    3.6406694854   0.4685199274   0.1466775989
N    2.4147899293   2.2263223564   0.8700847501
H    1.5105742492   2.5895215893   1.1292899570
C    3.5907976109   3.0505795326   1.1183110437
H    3.2262707080   4.0810332939   1.2341294925
C    4.3316642850   2.6421118524   2.3893324005
H    4.7448701846   1.6349139108   2.2959629591
H    3.6338002547   2.6614076592   3.2323109128
H    5.1465514068   3.3388117254   2.6011120309
C    4.4418229696   3.0895332418  -0.1554600567
O    3.9800263286   3.2223561873  -1.2678114473
O    5.7529697726   3.0484722123   0.1141626104
C    6.6252495172   3.1280447825  -1.0384013405
H    7.6388569422   3.0842738578  -0.6384552713
H    6.4417388014   2.2831138684  -1.7079625206
H    6.4657230684   4.0673967422  -1.5752768244
  58
G(CENSO)=       -1506.76491824  G(xTB)=         -95.71701607        !CONF37
C   -0.0253377775   1.1329278125   0.1452843698
H   -0.0780342733   2.2096624048   0.2762445295
C   -1.2047990117   0.4534170038  -0.1583134276
C   -1.1929061399  -0.9364870516  -0.2797724262
H   -2.1044676381  -1.4914304356  -0.4747458665
C    0.0001035868  -1.6427930687  -0.1028367691
C    1.1790234452  -0.9558896011   0.1890628002
H    2.1070970293  -1.4997970564   0.3289685423
C    1.1704715759   0.4318880095   0.3051957047
O   -1.1531459321  -3.6901976710  -0.5850445824
C    0.0235418468  -3.1072270889  -0.2173934534
N    1.0365370886  -3.8565678075  -0.0165673840
C    0.6197237401  -5.2468271267  -0.3209995054
C   -0.9148915991  -5.1250251521  -0.4918321501
H   -1.4681164837  -5.4992551405   0.3777934101
H   -1.2966375537  -5.5920296070  -1.4038470953
C    1.3007525007  -5.6790000236  -1.6209287521
H    2.3895927504  -5.6354257947  -1.5149445830
H    1.0172958092  -6.7068535701  -1.8751394983
H    1.0069712730  -5.0226925208  -2.4479093619
C    0.9951756577  -6.1742402269   0.8290679653
H    0.5556869853  -5.8244161307   1.7690489136
H    0.6311364853  -7.1893433497   0.6323652657
H    2.0827888270  -6.2157918824   0.9477950013
C   -2.4501481186   1.2743659039  -0.3030693797
O   -2.5514371878   2.3876534895   0.2190853034
N   -3.4483924594   0.7496584122  -1.0503428787
H   -3.3531860988  -0.1577366849  -1.4804186460
C   -4.7046493153   1.4592493901  -1.1950976882
H   -4.5220648805   2.4521101195  -1.6248631887
C   -5.6516970661   0.6666508479  -2.0940574892
H   -5.2043829004   0.5309369464  -3.0838993999
H   -6.5945390624   1.2065076978  -2.2148100371
H   -5.8651111467  -0.3166972904  -1.6608479981
C   -5.3596795215   1.6549378858   0.1723448457
O   -5.3034542074   0.8665011733   1.0891795375
O   -6.0674371440   2.7935034357   0.1901310339
C   -6.8070503886   3.0515762923   1.4085509114
H   -7.5294832066   2.2514134913   1.5928718959
H   -6.1211062742   3.1351888621   2.2560532912
H   -7.3215798728   3.9982616130   1.2409307210
C    2.4696566179   1.1048204644   0.6319485691
O    3.3819083829   0.4984054674   1.1973825386
N    2.5869331594   2.4059503475   0.2731425468
H    1.9075295652   2.8165384174  -0.3488252300
C    3.8299373731   3.1285059438   0.5144115878
H    3.7733655048   4.0472879814  -0.0856393809
C    4.0010017326   3.5104617929   1.9822148168
H    4.8799632166   4.1461749627   2.1136459535
H    4.1137324434   2.6233024902   2.6096814221
H    3.1191985090   4.0678960444   2.3124487833
C    4.9950388531   2.3426615847  -0.0999210163
O    4.9363750892   1.7898762718  -1.1768555302
O    6.1034345340   2.4150190341   0.6481241696
C    7.2647873710   1.7439698133   0.1024625432
H    7.5413389909   2.1823129621  -0.8605419694
H    8.0588382627   1.8977609166   0.8339480573
H    7.0603875700   0.6768747644  -0.0213859421
  58
G(CENSO)=       -1506.76480269  G(xTB)=         -95.71799571        !CONF38
C   -0.0786599955   0.8983267399  -0.6208634746
H   -0.1873508517   1.9578501448  -0.8288545759
C   -1.2123114801   0.0884400250  -0.5437904110
C   -1.0745409652  -1.2721926631  -0.2797352443
H   -1.9350490644  -1.9330167877  -0.2459753219
C    0.1946951957  -1.8206983494  -0.0782728958
C    1.3266786144  -1.0064509707  -0.1523619345
H    2.3016524553  -1.4423313852   0.0395860117
C    1.1892449836   0.3551413395  -0.4308873507
O    1.5947661657  -3.7311720099   0.3008897745
C    0.3213005517  -3.2544649647   0.2143039264
N   -0.6461820794  -4.0706630383   0.3805206421
C   -0.0540451505  -5.4165592426   0.5762535202
C    1.4566070297  -5.1150651458   0.7373417463
H    2.1009255976  -5.7347531353   0.1079063276
H    1.7895556462  -5.1707754907   1.7806124917
C   -0.6410120549  -6.0756257387   1.8189996743
H   -0.4951396860  -5.4415461622   2.6997851258
H   -1.7141915475  -6.2501345710   1.6897525124
H   -0.1555613783  -7.0410507248   2.0032215372
C   -0.3335631094  -6.2522397385  -0.6742289201
H    0.1122552247  -5.7848395056  -1.5595049000
H    0.0885039597  -7.2575883894  -0.5622720917
H   -1.4120516370  -6.3450738230  -0.8386697200
C   -2.5430145088   0.7315391987  -0.7878270557
O   -2.6480775417   1.7613821161  -1.4560086061
N   -3.6245910531   0.1142452557  -0.2486964432
H   -3.4930802221  -0.5751856600   0.4782060086
C   -4.9370632396   0.7174933541  -0.3816898376
H   -5.1677643404   0.8459090329  -1.4454807765
C   -5.9899069646  -0.1703672688   0.2790815161
H   -5.9962340931  -1.1582998487  -0.1917315580
H   -6.9823797380   0.2736183786   0.1642894100
H   -5.7825453752  -0.2872530444   1.3486130861
C   -4.9613610499   2.0982366403   0.2758911701
O   -4.3462913486   2.3997492442   1.2744732939
O   -5.8136296438   2.9092459154  -0.3669118762
C   -5.9809647377   4.2269719893   0.2111324346
H   -6.7028849523   4.7353510735  -0.4287306893
H   -6.3635709395   4.1494898005   1.2327537047
H   -5.0276163388   4.7625282106   0.2109011029
C    2.3609104668   1.2880775798  -0.4921598301
O    2.2457909921   2.4824451113  -0.2084400795
N    3.5441987243   0.7511364155  -0.8688469544
H    3.5961698183  -0.2094139942  -1.1706310636
C    4.7454707695   1.5718235799  -0.9517784453
H    5.5928249322   0.8738705443  -1.0083619607
C    4.7574337624   2.4659947174  -2.1894103199
H    4.6227027583   1.8457076683  -3.0810759638
H    5.7118110951   2.9912095725  -2.2769292529
H    3.9526455467   3.2038282217  -2.1479692749
C    4.9400729549   2.2956123005   0.3851266034
O    4.7794960121   1.7677153653   1.4640034686
O    5.3922544011   3.5447858564   0.2187254140
C    5.6530348572   4.2782788370   1.4392369760
H    6.0162013376   5.2552057914   1.1183849380
H    4.7318337779   4.3848261505   2.0188771447
H    6.4106846540   3.7660488881   2.0389557461
  58
G(CENSO)=       -1506.76479817  G(xTB)=         -95.71513394        !CONF39
C    0.0720101323   1.2074053152   0.0541576657
H    0.0145708740   2.2853285920   0.1726199622
C   -1.1013541691   0.5220476492  -0.2741333277
C   -1.0848360622  -0.8655450975  -0.3785711158
H   -1.9839140050  -1.4348599030  -0.5936780784
C    0.1038103686  -1.5705596010  -0.1605724912
C    1.2732722621  -0.8821418502   0.1561305450
H    2.2012687903  -1.4148334418   0.3313560919
C    1.2604033663   0.5104819594   0.2552481347
O    1.2704074833  -3.6563022573   0.0404450145
C    0.0972729997  -3.0359972007  -0.2616457701
N   -0.9049827533  -3.7549424885  -0.5927235720
C   -0.4799235557  -5.1722176277  -0.4799598963
C    1.0502012005  -5.0634573542  -0.2684397812
H    1.6202326304  -5.2991267650  -1.1750743354
H    1.4244959158  -5.6567955770   0.5702059800
C   -1.1751172921  -5.7876939426   0.7359040571
H   -0.9032257468  -5.2486992560   1.6504829079
H   -2.2628464521  -5.7431207697   0.6185902092
H   -0.8809003517  -6.8372971015   0.8507060917
C   -0.8285529221  -5.9327652011  -1.7539424364
H   -0.3796608277  -5.4508723702  -2.6288172542
H   -0.4559361999  -6.9619953660  -1.6958473007
H   -1.9139014750  -5.9682205363  -1.8943564470
C   -2.3436802284   1.3406724417  -0.4551674710
O   -2.4527021106   2.4624972059   0.0476004685
N   -3.3322599427   0.8009117130  -1.2028948556
H   -3.2260967712  -0.1106742094  -1.6218751450
C   -4.5826860162   1.5134469926  -1.3952293396
H   -4.3864882727   2.4852733664  -1.8658891917
C   -5.5204972272   0.6906030432  -2.2770564034
H   -5.0599041588   0.5178318379  -3.2550110614
H   -6.4578853469   1.2316485408  -2.4297576940
H   -5.7454500371  -0.2763184910  -1.8139306339
C   -5.2872852817   1.8402537691  -0.0800983126
O   -6.0045787639   2.8075590178   0.0575253319
O   -5.0868737017   0.9056197145   0.8574894312
C   -5.7532955670   1.1380521756   2.1217724602
H   -5.4165290400   2.0826909731   2.5577023988
H   -6.8379856151   1.1588670014   1.9830382563
H   -5.4664342897   0.3010548766   2.7590926485
C    2.5475619211   1.1867521450   0.6184532145
O    3.4359585274   0.5875987770   1.2287172590
N    2.6814589502   2.4809951474   0.2431319266
H    2.0240973187   2.8845475028  -0.4065869228
C    3.9112713093   3.2096090214   0.5291808100
H    3.8830664563   4.1167596367  -0.0902222867
C    4.0115440608   3.6191330185   1.9961442429
H    4.8849958471   4.2552225318   2.1586906061
H    4.0907122556   2.7438748803   2.6451849618
H    3.1163339812   4.1846319724   2.2721399606
C    5.1043692138   2.4133971584  -0.0137673686
O    5.0987216438   1.8438281243  -1.0834735786
O    6.1738647074   2.4973022243   0.7876951182
C    7.3609740992   1.8182845371   0.3120861716
H    7.1626712942   0.7493138899   0.1943154413
H    7.6864847756   2.2418693889  -0.6421752002
H    8.1169264114   1.9834014179   1.0805801240
  58
G(CENSO)=       -1506.76475076  G(xTB)=         -95.71809345        !CONF40
C    0.0454975483   0.9630147034  -0.6516793840
H   -0.0067425175   2.0276290697  -0.8641444423
C   -1.1320749187   0.2198711999  -0.5229449189
C   -1.0669602276  -1.1574235988  -0.3346877067
H   -1.9842144388  -1.7306204212  -0.2509841026
C    0.1712334117  -1.7986437146  -0.2616761438
C    1.3449947858  -1.0580355112  -0.4024259956
H    2.3142777275  -1.5427822755  -0.3658360211
C    1.2843144871   0.3225911019  -0.5925678907
O    1.4585032226  -3.8168408310  -0.1235406309
C    0.2231466506  -3.2502758923  -0.0392112543
N   -0.7768913041  -4.0015702631   0.2143330146
C   -0.2696629788  -5.3927098504   0.2955753477
C    1.2691120508  -5.2113985203   0.2551914342
H    1.7671516486  -5.8353122648  -0.4921174194
H    1.7396822822  -5.3579548142   1.2346433529
C   -0.7346632615  -6.0453564996   1.5926630752
H   -1.8263790374  -6.1271062742   1.6097524400
H   -0.3127734882  -7.0529580368   1.6842513243
H   -0.4160769051  -5.4561037497   2.4590074676
C   -0.7807822499  -6.1649840920  -0.9218416123
H   -0.4206187651  -7.1997995656  -0.8932989888
H   -1.8755154199  -6.1784710022  -0.9337354502
H   -0.4300488081  -5.7000298993  -1.8500477216
C   -2.4927819744   0.8375873308  -0.6325160724
O   -3.4633200871   0.1896433378  -1.0297340153
N   -2.5999212286   2.1369116468  -0.2656766870
H   -1.8369214720   2.5848320668   0.2182579905
C   -3.8844502922   2.8264594132  -0.3269198116
H   -3.7786975980   3.7300627299   0.2894268571
C   -4.2602746570   3.2290419327  -1.7479473295
H   -5.1923223634   3.7995713669  -1.7461044715
H   -4.3951508217   2.3456327264  -2.3773537529
H   -3.4678371962   3.8525384817  -2.1722274616
C   -4.9970677742   2.0117849373   0.3393280580
O   -6.1353642092   1.9537133353  -0.0688355152
O   -4.5772357164   1.4570186251   1.4871630225
C   -5.5636863954   0.6691336527   2.1932329886
H   -5.9048286058  -0.1592710662   1.5655521932
H   -5.0526077555   0.2885078974   3.0782730517
H   -6.4161607241   1.2904798465   2.4825687779
C    2.5824230333   1.0497871417  -0.7618537676
O    3.5914379773   0.4811106140  -1.1818422349
N    2.5903576518   2.3662438998  -0.4303577994
H    1.8400005415   2.7384911353   0.1343831451
C    3.8340496137   3.1156597977  -0.4794502819
H    4.2335288520   3.0824341606  -1.4996807412
C    3.5859369572   4.5654514827  -0.0659923823
H    4.5191211267   5.1323533514  -0.1167142612
H    3.2006739242   4.6199952259   0.9583433245
H    2.8618343111   5.0294041315  -0.7429502854
C    4.9304384030   2.5214299758   0.4048556315
O    6.1115281238   2.6389468980   0.1603352477
O    4.4385775928   1.9358783253   1.5050387381
C    5.4231493100   1.3770244012   2.4080869061
H    6.0891000253   2.1614473499   2.7784202429
H    4.8511984208   0.9429256873   3.2287908595
H    6.0061982280   0.6045777254   1.8990199031
  58
G(CENSO)=       -1506.76453500  G(xTB)=         -95.71654075        !CONF41
C   -0.0088719008   0.8397319565   0.1541686400
H   -0.0265673163   1.9252885656   0.1713333513
C   -1.1507441631   0.0802340152   0.4141615802
C   -1.0705162164  -1.3104405352   0.4108315028
H   -1.9586661233  -1.8978754871   0.6176492288
C    0.1416276520  -1.9443520026   0.1357155483
C    1.2846712866  -1.1813196464  -0.1178591812
H    2.2172053286  -1.6850553941  -0.3497492177
C    1.2094988713   0.2115054824  -0.1007968093
O    1.4175366758  -3.9472533911  -0.2003223919
C    0.2036292725  -3.4120951366   0.1135592042
N   -0.7666365578  -4.2043569720   0.3556319739
C   -0.2646133146  -5.5860757245   0.1635250985
C    1.2606284330  -5.3858628978  -0.0270268640
H    1.6624202979  -5.8799892810  -0.9160277562
H    1.8398853278  -5.6808659726   0.8558077639
C   -0.5800645255  -6.4334617955   1.3911946521
H   -1.6628114934  -6.5290155686   1.5225965766
H   -0.1567114681  -7.4383375216   1.2786640992
H   -0.1591766733  -5.9789965301   2.2942689715
C   -0.9193824843  -6.1693333105  -1.0897631853
H   -2.0082293853  -6.1917340130  -0.9773052109
H   -0.6744416432  -5.5654679427  -1.9707548912
H   -0.5665838735  -7.1929017174  -1.2607943570
C   -2.4825427520   0.6919746552   0.7286117046
O   -3.3630046197   0.0538062263   1.3090771904
N   -2.6691090164   1.9809390939   0.3517957030
H   -2.0338170406   2.4096976197  -0.3060019925
C   -3.9554596719   2.6182543970   0.5701551324
H   -4.1977883434   2.5799361026   1.6386182664
C   -3.9047214873   4.0713929533   0.1012623001
H   -4.8689723076   4.5543403831   0.2798216766
H   -3.6785695686   4.1302478173  -0.9693161504
H   -3.1356642812   4.6171717275   0.6566014984
C   -5.1095110128   1.9033142668  -0.1318960894
O   -6.2490192822   1.9268109231   0.2803755539
O   -4.7306554243   1.3257254791  -1.2798335925
C   -5.7820086490   0.6601170084  -2.0203432564
H   -6.2112048060  -0.1481079411  -1.4217146789
H   -6.5634617150   1.3735482490  -2.2965473602
H   -5.2995010586   0.2580614045  -2.9117549110
C    2.3912000383   1.0879830297  -0.3811872591
O    2.2519908367   2.2188292961  -0.8539151152
N    3.6109131266   0.5760386405  -0.0901671924
H    3.6800741421  -0.2612477913   0.4680871525
C    4.8156930627   1.3693694923  -0.3050770190
H    5.6188490803   0.8671344865   0.2515545873
C    5.2041963881   1.4352729417  -1.7794207280
H    6.1599804168   1.9501004698  -1.9032797782
H    4.4449963137   1.9608432875  -2.3636429613
H    5.3075236882   0.4177254194  -2.1685028294
C    4.6554124029   2.7251470111   0.3942108996
O    4.1731681399   2.8558787835   1.4984446877
O    5.1883887441   3.7260962985  -0.3175335624
C    5.1261036139   5.0324686450   0.3034919018
H    5.6710125083   5.0314251489   1.2516667058
H    5.5970223051   5.7135328790  -0.4062166740
H    4.0848261887   5.3195575940   0.4746578899
  58
G(CENSO)=       -1506.76442345  G(xTB)=         -95.71809849        !CONF42
C    0.1835939975   1.0521991603  -0.0141924935
H    0.1644628435   2.1380664516  -0.0095435187
C   -1.0187385480   0.3785301135  -0.2492729628
C   -1.0390286108  -1.0126499492  -0.2727123499
H   -1.9614988590  -1.5690028905  -0.4082191607
C    0.1457583627  -1.7337305980  -0.0889312976
C    1.3466362407  -1.0573216847   0.1166423428
H    2.2754245749  -1.6018834893   0.2452245746
C    1.3648398052   0.3379081868   0.1676418310
O    1.2775904697  -3.8331716598   0.1630573057
C    0.1035179182  -3.2018248564  -0.1122764318
N   -0.9279786508  -3.9131674255  -0.3585299244
C   -0.5261094967  -5.3328353465  -0.2020937395
C    1.0142014872  -5.2486882192  -0.0625523588
H    1.5390067007  -5.5436182532  -0.9790258985
H    1.4123090763  -5.8071953274   0.7889813220
C   -1.1787021047  -5.8818944590   1.0679412847
H   -2.2694928335  -5.8201867016   0.9955327454
H   -0.8993710186  -6.9315589415   1.2147549172
H   -0.8566789567  -5.3105670952   1.9458815987
C   -0.9459441501  -6.1381331964  -1.4262350240
H   -0.5915382082  -7.1719343813  -1.3410807442
H   -2.0369221889  -6.1556962260  -1.5179453824
H   -0.5267422333  -5.7027474556  -2.3393860795
C   -2.2486969237   1.2151055917  -0.4311701021
O   -2.3167347690   2.3631379566   0.0164338307
N   -3.2748403413   0.6576467433  -1.1121317921
H   -3.1986383956  -0.2748443165  -1.4896757630
C   -4.5200050444   1.3818645507  -1.2935245161
H   -4.3266999872   2.3259669508  -1.8186744117
C   -5.5031346433   0.5332907344  -2.0985369600
H   -5.0812883102   0.3029120416  -3.0820566384
H   -6.4360246033   1.0836339282  -2.2452595378
H   -5.7277422878  -0.4046202321  -1.5789645940
C   -5.1710731733   1.7838377478   0.0282342823
O   -5.8718114952   2.7661649875   0.1428399642
O   -4.9467389022   0.8951246694   1.0044958171
C   -5.5672225031   1.1976893570   2.2771795796
H   -6.6558181283   1.2219742284   2.1742198323
H   -5.2655535097   0.3910723044   2.9460994887
H   -5.2085969065   2.1598327275   2.6533371570
C    2.6925063444   1.0013484065   0.3798604035
O    3.7444745033   0.4485174846   0.0489443625
N    2.6741383910   2.2282884543   0.9477018585
H    1.8079653931   2.6249296831   1.2781477074
C    3.9111209391   2.9570732565   1.1975616767
H    3.6207046797   3.9977896595   1.3994572577
C    4.6738404546   2.4132914183   2.4035007321
H    5.5408888824   3.0399261085   2.6266808848
H    5.0158671001   1.3913438874   2.2227351937
H    4.0129348664   2.4160128857   3.2759489330
C    4.7109553935   3.0326723988  -0.1072091449
O    4.2146872764   3.2715330974  -1.1864972579
O    6.0261564513   2.8926866952   0.1018490367
C    6.8577894026   3.0007887071  -1.0780445462
H    6.7391940011   3.9843225020  -1.5413737505
H    7.8807408128   2.8661907385  -0.7248281764
H    6.5956680461   2.2188569939  -1.7961813008
  58
G(CENSO)=       -1506.76441218  G(xTB)=         -95.71721137        !CONF43
C    0.0493762225   0.7399258404   0.5158511272
H    0.0595072145   1.8179096613   0.6519499339
C   -1.1585679520   0.0418058830   0.5363129643
C   -1.1638118964  -1.3436784406   0.3762224353
H   -2.1087250919  -1.8745221212   0.4099025707
C    0.0322230599  -2.0279258697   0.1563504911
C    1.2379800807  -1.3239694575   0.1146244036
H    2.1701672894  -1.8503913980  -0.0620280324
C    1.2495507021   0.0529098588   0.3136196173
O   -1.1720885330  -4.0996176034   0.0771063947
C    0.0374626434  -3.4845856682  -0.0361370703
N    1.0642084311  -4.1991457028  -0.2890673926
C    0.6135919690  -5.6102269909  -0.3486309705
C   -0.9307325322  -5.4945606239  -0.2678514824
H   -1.3786031541  -6.1178135222   0.5113688048
H   -1.4220365218  -5.6907082811  -1.2279772486
C    1.0700214257  -6.2486975142  -1.6562737176
H    0.7021915178  -5.6771064342  -2.5149028720
H    2.1633340755  -6.2836892217  -1.7045016443
H    0.6888299142  -7.2736747247  -1.7324801682
C    1.1893784422  -6.3557164430   0.8563452399
H    2.2837556200  -6.3283684655   0.8356689278
H    0.8487234127  -5.8992080759   1.7924503176
H    0.8678580729  -7.4035126293   0.8432421366
C   -2.4775773086   0.7180495485   0.7471027699
O   -3.4339460906   0.1256562166   1.2491525747
N   -2.5588985545   2.0199241163   0.3677155217
H   -1.8626262921   2.3914689372  -0.2635821914
C   -3.8335206057   2.7094498899   0.4409936153
H   -4.1959319296   2.6885113241   1.4750801338
C   -3.6732586305   4.1542818522  -0.0289660675
H   -4.6288199363   4.6807763262   0.0407318954
H   -3.3328643743   4.1878078149  -1.0699163206
H   -2.9446222992   4.6747914897   0.6002177481
C   -4.8715894170   2.0087338535  -0.4373389222
O   -4.6276839698   1.4467373906  -1.4818745887
O   -6.1009198569   2.1627288097   0.0744853742
C   -7.1814329937   1.6101060286  -0.7168328038
H   -7.2133768316   2.0849598853  -1.7015280941
H   -7.0526070335   0.5300818119  -0.8292450230
H   -8.0919714813   1.8288303704  -0.1582223953
C    2.5707675439   0.7575699919   0.2611266281
O    3.4803606218   0.3682167434  -0.4741417814
N    2.7011100238   1.8431646030   1.0583702971
H    1.9724279228   2.0806040092   1.7139420413
C    3.9360847172   2.6159637243   1.0781391346
H    3.7005738867   3.5611198400   1.5877064894
C    5.0562306706   1.9096115786   1.8385909680
H    5.3475551370   0.9846187627   1.3354300555
H    4.7075281419   1.6686667880   2.8477162683
H    5.9329988600   2.5563691746   1.9232098800
C    4.2764877193   3.0333022345  -0.3564448849
O    3.4532054034   3.4207666811  -1.1569546209
O    5.5945137459   3.0018501861  -0.5879618419
C    6.0050365557   3.4377409003  -1.9063780830
H    5.6969540308   4.4726425593  -2.0796722557
H    7.0924867814   3.3566564756  -1.9125474694
H    5.5693188684   2.7881509972  -2.6706150716
  58
G(CENSO)=       -1506.76427846  G(xTB)=         -95.71765634        !CONF45
C   -0.3376182783   0.5684771178   0.1722448414
H   -0.5887891534   1.6258078023   0.1408570132
C   -1.3439255661  -0.3951885891   0.0566357258
C   -1.0152395710  -1.7468422759   0.0734400989
H   -1.7965742962  -2.4913490208  -0.0385434860
C    0.3124582901  -2.1446438997   0.2475206110
C    1.3136922373  -1.1820281183   0.3815999113
H    2.3494029125  -1.4731883922   0.5181769850
C    0.9919344537   0.1735251076   0.3222889653
O    1.9453782176  -3.8783674960   0.5295914817
C    0.6400318823  -3.5766002445   0.2835208403
N   -0.1857698386  -4.5352777354   0.1153262551
C    0.5665383693  -5.7986346873   0.3107863483
C    2.0397236878  -5.3246171501   0.3777384223
H    2.5917389733  -5.5273707717  -0.5477740780
H    2.5930428565  -5.7199418682   1.2340049837
C    0.1139647182  -6.4277434618   1.6297595332
H   -0.9595580722  -6.6412641157   1.6022881706
H    0.6503059691  -7.3669996547   1.8077269272
H    0.3109175184  -5.7510704579   2.4689155948
C    0.3234649077  -6.7452610159  -0.8591913593
H   -0.7303153302  -7.0395142101  -0.9017319496
H    0.5897744280  -6.2666530408  -1.8074456888
H    0.9293263544  -7.6516814664  -0.7457072606
C   -2.7869153041  -0.0304573232  -0.1411882145
O   -3.5321000670  -0.7396173780  -0.8182056986
N   -3.1936682666   1.1032783893   0.4810924188
H   -2.5397236260   1.6189757631   1.0521100821
C   -4.5175434131   1.6654914754   0.3183391217
H   -5.0961725785   0.9747486928  -0.3040936188
C   -5.2123943685   1.8543970538   1.6721230709
H   -5.2884867910   0.8892683502   2.1810451060
H   -6.2185904188   2.2589380443   1.5344302978
H   -4.6422074692   2.5430411138   2.3057751274
C   -4.4205232568   3.0074005072  -0.4027211617
O   -3.4062986540   3.6604637839  -0.5237554945
O   -5.6238914093   3.3868250363  -0.8521151800
C   -5.6762594086   4.6838724991  -1.4977409284
H   -5.3565939398   5.4664358238  -0.8041113625
H   -5.0388643586   4.6909132069  -2.3861269787
H   -6.7204144294   4.8257144029  -1.7776553673
C    2.1126077377   1.1576317999   0.4538457613
O    3.1239257959   0.8970837455   1.1098259316
N    1.9586637459   2.3373862240  -0.1925335830
H    1.2078257615   2.4493766114  -0.8572887508
C    2.9962632663   3.3617073906  -0.1373971288
H    2.7884916490   4.0549599146  -0.9641649189
C    2.9840344566   4.1313567603   1.1779147056
H    3.2113934766   3.4685352833   2.0169203199
H    1.9963390213   4.5760596851   1.3309378891
H    3.7289764713   4.9305887320   1.1555729422
C    4.3812369576   2.7794734613  -0.4351835415
O    5.3986973103   3.1213902669   0.1249199309
O    4.3394992887   1.9206681748  -1.4661190587
C    5.6055268739   1.3204551598  -1.8249399196
H    6.3237132807   2.0889994613  -2.1246986267
H    6.0043029819   0.7493782019  -0.9814416149
H    5.3861132448   0.6568409405  -2.6621189298
  58
G(CENSO)=       -1506.76427730  G(xTB)=         -95.71616547        !CONF44
C   -0.1547819045   1.0158311982   0.1400780323
H   -0.2119052626   2.1003563986   0.1498148632
C   -1.2798878103   0.2235956303   0.3722050495
C   -1.1540574405  -1.1627877440   0.4129431161
H   -2.0270465919  -1.7756024635   0.6112201988
C    0.0896238250  -1.7600582418   0.2052553286
C    1.2128817941  -0.9651553100  -0.0407103150
H    2.1784359768  -1.4450924011  -0.1626786714
C    1.0895974975   0.4242605903  -0.0745992007
O    1.4495075331  -3.7250095539  -0.0036847033
C    0.2087225485  -3.2234414915   0.2572761615
N   -0.7370514268  -4.0418346235   0.5101326577
C   -0.1781647956  -5.4095651678   0.3804645297
C    1.3443105414  -5.1561684606   0.2513436141
H    1.8116398819  -5.6847988746  -0.5839086469
H    1.8881808058  -5.3705348187   1.1790610807
C   -0.5173711752  -6.2376326374   1.6142217147
H   -1.6003853474  -6.3752221867   1.6971468119
H   -0.0487939101  -7.2264597952   1.5489455629
H   -0.1591881048  -5.7434097121   2.5233896213
C   -0.7548634058  -6.0459335304  -0.8855215412
H   -0.4878023761  -5.4570421519  -1.7703515758
H   -0.3635984578  -7.0618477271  -1.0131998817
H   -1.8465972125  -6.0996765850  -0.8225174539
C   -2.6387023595   0.8028226026   0.6207477769
O   -3.4889040157   0.1955582921   1.2745212034
N   -2.8839922566   2.0277981026   0.0939639322
H   -2.2654320509   2.4037853185  -0.6106678892
C   -4.1987808357   2.6275893156   0.2382018655
H   -4.4272769915   2.7440120811   1.3043133195
C   -4.2278296303   3.9912744321  -0.4501636799
H   -3.4794432208   4.6524574311  -0.0022296308
H   -5.2122174598   4.4504972014  -0.3273263556
H   -4.0199030996   3.8938114624  -1.5215293355
C   -5.3220451423   1.7553551658  -0.3217548123
O   -6.4527854545   1.7758945634   0.1140579096
O   -4.9325523985   1.0388676409  -1.3848808427
C   -5.9531287399   0.2029184847  -1.9812120583
H   -6.7758967579   0.8162761106  -2.3595889385
H   -5.4588048877  -0.3193010569  -2.8009944991
H   -6.3314570871  -0.5126844911  -1.2459340576
C    2.2596226027   1.3381191892  -0.2812054718
O    2.2604107523   2.4886465699   0.1643388567
N    3.3051995977   0.8383413342  -0.9778266713
H    3.2575102143  -0.0859602222  -1.3768674033
C    4.5058155866   1.6327951670  -1.2028287908
H    5.2804408573   0.9312024238  -1.5431176026
C    4.3060557087   2.7038374358  -2.2725683433
H    5.2484397858   3.2126489281  -2.4896553649
H    3.5711114835   3.4457885700  -1.9517588368
H    3.9513784021   2.2289509040  -3.1927130411
C    5.0212608179   2.1401010263   0.1487126777
O    5.0486116319   1.4636765306   1.1537046328
O    5.5143885143   3.3818796231   0.0640053620
C    6.0715767328   3.9136479206   1.2903061447
H    5.3016407878   3.9587437424   2.0654662086
H    6.9052275352   3.2936378583   1.6319969061
H    6.4193885383   4.9163238878   1.0395391757
  58
G(CENSO)=       -1506.76418723  G(xTB)=         -95.71664814        !CONF46
C    0.0625326674   0.7854561646  -0.6423289521
H    0.0309416419   1.8541050232  -0.8281862143
C   -1.1152607067   0.0386171372  -0.6907017339
C   -1.0707068774  -1.3380803617  -0.4833592661
H   -1.9630956042  -1.9510690922  -0.5619388573
C    0.1476650605  -1.9668111501  -0.2124326869
C    1.3198563760  -1.2119278965  -0.1365611398
H    2.2615874099  -1.7163132490   0.0534069391
C    1.2753683049   0.1677836131  -0.3486277490
O    1.4161399937  -3.9731345588   0.1335190644
C    0.1794563680  -3.4227237859  -0.0206240856
N   -0.8378020668  -4.1934576493   0.0077606367
C   -0.3333991575  -5.5802191143   0.1567126814
C    1.1766643668  -5.3782149466   0.4393439603
H    1.8293771973  -5.9793894581  -0.1995359236
H    1.4364735322  -5.5391249619   1.4923421314
C   -1.0421257201  -6.2766043292   1.3130322088
H   -2.1116665658  -6.3779317859   1.1018067593
H   -0.6255836521  -7.2789034138   1.4662682600
H   -0.9226636199  -5.7067187571   2.2404996400
C   -0.5674760370  -6.3234199420  -1.1595372425
H   -0.0394678996  -5.8282875987  -1.9821993797
H   -0.2033695086  -7.3544305410  -1.0834301890
H   -1.6354125099  -6.3494484385  -1.3994993202
C   -2.3857059398   0.7657534369  -1.0099868444
O   -2.3800343652   1.8315367093  -1.6285730968
N   -3.5396757139   0.1894279096  -0.5907987081
H   -3.5106667679  -0.5501345031   0.0968631030
C   -4.8072938023   0.8619756288  -0.8137200632
H   -4.9430642819   1.0269108763  -1.8890745012
C   -5.9523557543   0.0080804984  -0.2717171919
H   -5.9663272362  -0.9629069412  -0.7764727067
H   -6.9079222221   0.5066583258  -0.4539917999
H   -5.8437059554  -0.1536355850   0.8065385277
C   -4.8724370357   2.2514510964  -0.1802625462
O   -5.5536629106   3.1489974386  -0.6266205707
O   -4.1618252461   2.3306366701   0.9526510289
C   -4.2015202296   3.6117366823   1.6264816242
H   -3.5732482830   3.4945337476   2.5099856659
H   -3.8007220245   4.3931534076   0.9748339156
H   -5.2268399711   3.8587591684   1.9157859851
C    2.5026656498   1.0268937598  -0.3147604198
O    2.5747543718   2.0709274514  -0.9656969535
N    3.5224330382   0.5931851314   0.4647789412
H    3.3622617445  -0.1516350843   1.1256407019
C    4.7503554707   1.3713349059   0.5779998236
H    5.2864577173   0.9747432448   1.4511236473
C    5.6389648628   1.2250875367  -0.6540536498
H    6.5932550402   1.7353715463  -0.5026232680
H    5.1553507370   1.6422343025  -1.5405705585
H    5.8391063486   0.1632870965  -0.8274635242
C    4.3986923590   2.8128572427   0.9674822261
O    3.5684682229   3.0962090908   1.8037733809
O    5.1738790361   3.7082409394   0.3434129151
C    4.9352083041   5.0914425068   0.6986258678
H    3.9081181997   5.3726111476   0.4499364635
H    5.1145463719   5.2483207941   1.7660005672
H    5.6430995540   5.6696156387   0.1037750223
  58
G(CENSO)=       -1506.76412302  G(xTB)=         -95.71723407        !CONF47
C   -0.1613419640   1.1582444186   0.4028524647
H   -0.2442524492   2.2383541456   0.4672321322
C   -1.3131754668   0.3778700160   0.3548763976
C   -1.2072188212  -1.0091746174   0.2328114855
H   -2.0914061802  -1.6310503475   0.1399063583
C    0.0520141014  -1.6095140442   0.1750402448
C    1.2053337792  -0.8240880422   0.2595321784
H    2.1702101522  -1.3176145357   0.1918309071
C    1.0990618068   0.5597344462   0.3754861617
O   -0.9896017773  -3.7615836565  -0.0115530751
C    0.1803584113  -3.0634791105   0.0096658746
N    1.2760291109  -3.7085602154  -0.1029637009
C    0.9303605811  -5.1488900849  -0.1826221390
C   -0.6125358472  -5.1340213620  -0.3243676903
H   -1.1272115283  -5.7954066974   0.3780708432
H   -0.9453621934  -5.3459485524  -1.3472746543
C    1.6070979753  -5.7865424540  -1.3907831866
H    2.6960568314  -5.7584192867  -1.2802858063
H    1.2983212751  -6.8336403737  -1.4901777798
H    1.3370185721  -5.2569600772  -2.3104009229
C    1.3727636416  -5.8251507521   1.1161473956
H    0.8649023866  -5.3776471589   1.9779618478
H    1.1330989923  -6.8943186915   1.0882551290
H    2.4532449369  -5.7157655541   1.2554281495
C   -2.6335085040   1.0861161275   0.3951878498
O   -2.7523739008   2.2479660041  -0.0002089416
N   -3.6816016520   0.3848790767   0.8854265636
H   -3.5437591932  -0.5342715772   1.2759642297
C   -5.0066604059   0.9849841063   0.9730916943
H   -5.7102821326   0.1569681313   1.1383495785
C   -5.1233527347   1.9736154468   2.1310512143
H   -4.8376440285   1.4719663869   3.0609757199
H   -6.1520186454   2.3281771221   2.2335446026
H   -4.4684440895   2.8347797095   1.9784616272
C   -5.3884835130   1.5374314817  -0.4042013963
O   -5.1906306680   0.9458065518  -1.4430366808
O   -6.0430237716   2.7018439549  -0.3142681717
C   -6.4854537790   3.2637362631  -1.5731618755
H   -7.1766282105   2.5805328254  -2.0746987314
H   -6.9903933056   4.1948183048  -1.3134314525
H   -5.6261941780   3.4624150386  -2.2197133315
C    2.2948969335   1.4621984267   0.4263387069
O    2.2400600377   2.6244177282   0.0190340170
N    3.4286035904   0.9467323833   0.9560490620
H    3.4641025734  -0.0116932095   1.2696207861
C    4.6504835373   1.7269792251   0.9650670506
H    4.4787479403   2.6738754249   1.4915773763
C    5.7673248459   0.9426463783   1.6507318324
H    6.6846800273   1.5368809650   1.6725631808
H    5.9700508028   0.0074496037   1.1171975460
H    5.4838244083   0.7101584702   2.6820906734
C    5.0753888705   2.0574924927  -0.4662141816
O    4.9105104299   1.3347863821  -1.4233749904
O    5.7191092155   3.2328609411  -0.5027937186
C    6.2435283976   3.6183224023  -1.7971305313
H    6.7248518885   4.5840240021  -1.6396759658
H    6.9713300380   2.8810304986  -2.1477794205
H    5.4298320475   3.7106718016  -2.5216824643
