  116
G(CENSO)=       -3013.53631275  G(xTB)=       -3012.72357130        !CONF1
C    0.0029711303  -1.5664482680  -1.6201447486
H   -0.0903789136  -2.6462039539  -1.6745873907
C   -1.1497757570  -0.8088811402  -1.3941744726
C   -1.0531993240   0.5792494239  -1.3011443755
H   -1.9241264565   1.2035326857  -1.1211154096
C    0.1884996892   1.2043464466  -1.4574076580
C    1.3284654381   0.4428422311  -1.7123212886
H    2.2983973444   0.9180355896  -1.8013511063
C    1.2378102988  -0.9448865749  -1.7666476145
O    1.4896216208   3.1844950233  -1.7222705099
C    0.3358875536   2.6494700029  -1.2459396092
N   -0.4773788456   3.4196844966  -0.6255550192
C    0.1102894158   4.7876225914  -0.6530863975
C    1.5380643330   4.5399763891  -1.1962020866
H    2.2987059548   4.5617313398  -0.4065922713
H    1.8229043321   5.2105456466  -2.0112975740
C   -0.7126384405   5.6559703462  -1.6055797719
H   -1.7487008625   5.7316717444  -1.2608529352
H   -0.2907588155   6.6662797182  -1.6547207874
H   -0.7130092590   5.2305058991  -2.6155340679
C    0.1470097239   5.3834124352   0.7495614290
H    0.7131125584   4.7379384115   1.4289355271
H    0.6320333212   6.3662388985   0.7244540670
H   -0.8648006929   5.5148836199   1.1457828267
C   -2.4279386992  -1.5814372412  -1.2254351340
O   -2.4938561418  -2.7606140842  -1.5905333967
N   -3.4598059023  -0.9379828211  -0.6367062511
H   -3.3800853949   0.0266243573  -0.3400560326
C   -4.7494249144  -1.5716405713  -0.4271906345
H   -4.6706499484  -2.5784793803  -0.8625997090
C   -5.0902626157  -1.6888299821   1.0545161515
H   -5.0692163484  -0.7078191380   1.5392406626
H   -4.3575383492  -2.3368487112   1.5450618006
H   -6.0839395008  -2.1251305986   1.1821972567
C   -5.8618930806  -0.8881135295  -1.2199111413
O   -7.0284411724  -0.8934161834  -0.8887924140
O   -5.4104362846  -0.3627909009  -2.3673236439
C   -6.4130655467   0.2503492857  -3.2095660564
H   -7.1695858710  -0.4838191431  -3.5010548244
H   -6.8897897324   1.0850531902  -2.6879199142
H   -5.8743250072   0.6103473159  -4.0868588285
C    2.5158584058  -1.7125019334  -1.8846309892
O    3.4502755601  -1.3206523605  -2.5891223250
N    2.5852172494  -2.8288170529  -1.1216225962
H    1.8879414002  -2.9860879199  -0.3881521808
C    3.8424283844  -3.5492442634  -1.0102130183
H    3.7328329288  -4.2253527086  -0.1487321330
C    4.1587749715  -4.3844244875  -2.2488107019
H    5.0389412977  -5.0091381999  -2.0799522732
H    4.3404060235  -3.7452866143  -3.1159315120
H    3.3076710861  -5.0370211029  -2.4654242356
C    4.9503909849  -2.5807867324  -0.5828456873
O    4.7795601938  -1.6439459517   0.1751551324
O    6.1428000258  -2.9407600396  -1.0584744737
C    7.2723888867  -2.1514016644  -0.6040227495
H    7.3966333318  -2.2629389810   0.4769818031
H    8.1368643020  -2.5583838378  -1.1293418955
H    7.1281973501  -1.0978116467  -0.8543536869
C   -0.0081421934   1.4449409065   1.9876231596
H    0.0559346385   2.5263253111   2.0377153819
C   -1.2267101893   0.7903571664   2.1314146193
C   -1.2783487086  -0.6013411912   2.0967927583
H   -2.2334210562  -1.1024990830   2.2069065330
C   -0.1159234694  -1.3315443404   1.8583107338
C    1.1087375188  -0.6721735010   1.7065354884
H    1.9956410651  -1.2783439044   1.5462263567
C    1.1681421197   0.7176540967   1.7813956322
O   -1.3467616051  -3.3721330302   2.0789857819
C   -0.1914033795  -2.7846681796   1.6778390436
N    0.7125750031  -3.5272491265   1.1568345482
C    0.2195243604  -4.9280803636   1.2212611108
C   -1.2691819605  -4.7455557645   1.5941466227
H   -1.6107222162  -5.4066007788   2.3945856171
H   -1.9350896772  -4.8279150348   0.7265045533
C    0.3914939747  -5.6199933970  -0.1252764615
H   -0.1040871061  -5.0552848201  -0.9219486411
H    1.4534531217  -5.7208306791  -0.3742928581
H   -0.0459864155  -6.6242367964  -0.0914656853
C    0.9914339904  -5.6600045385   2.3207547940
H    0.8334595355  -5.1773986779   3.2918435270
H    0.6555452426  -6.7008002027   2.3909450666
H    2.0647518247  -5.6566149295   2.1035602841
C   -2.5244186335   1.5197532980   2.2539164571
O   -3.4613314538   1.0693153387   2.9208677779
N   -2.6296071322   2.6750678932   1.5529256629
H   -1.9336528558   2.9088047178   0.8394080406
C   -3.9167287300   3.3452660057   1.5228117199
H   -4.1979782159   3.6492221415   2.5382001752
C   -3.8702359234   4.5652673720   0.6053712911
H   -4.8494905793   5.0517843660   0.5825973186
H   -3.6004142715   4.2710205206  -0.4141606048
H   -3.1375600483   5.2874376598   0.9752824681
C   -4.9987650776   2.3998801042   1.0037871594
O   -4.8357062385   1.5838394546   0.1165301452
O   -6.1720705343   2.6544060015   1.5852410157
C   -7.3049681592   1.8920284452   1.0939181881
H   -7.1312235390   0.8229283162   1.2336996638
H   -8.1555560789   2.2254261072   1.6891302159
H   -7.4720606877   2.1056228981   0.0348923886
C    2.4349831847   1.5152190193   1.6413525871
O    2.4475565137   2.7147359873   1.9406947155
N    3.5287935272   0.8650228133   1.1832600878
H    3.4905594696  -0.1055774786   0.8966338994
C    4.8352933606   1.5016288631   1.1398032143
H    4.6607982796   2.5736161653   1.3129855014
C    5.7644292613   0.9588328664   2.2216760739
H    5.9590848350  -0.1063610847   2.0639086463
H    5.2968940502   1.0948381388   3.2013703641
H    6.7173300334   1.4935204614   2.2102441142
C    5.4758739446   1.4175887342  -0.2413245071
O    6.6735633259   1.3473600098  -0.4240946715
O    4.5732145798   1.5107203490  -1.2242542127
C    5.1082253642   1.5036113426  -2.5695683066
H    5.7833765983   2.3529857992  -2.7095707566
H    5.6373863348   0.5676965616  -2.7632466044
H    4.2442575767   1.5900418855  -3.2284454768
  116
G(CENSO)=       -3013.53587681  G(xTB)=       -3012.72278272        !CONF2
C   -0.3401492721  -1.4062765461  -1.8076738883
H   -0.5136841325  -2.4759687262  -1.8604156431
C   -1.4014171979  -0.5047120973  -1.7944036142
C   -1.1517636829   0.8639592680  -1.7053176722
H   -1.9826103886   1.5628514090  -1.6737818176
C    0.1627471620   1.3229160582  -1.6358260809
C    1.2273781424   0.4185671693  -1.6794770460
H    2.2343505998   0.8170317707  -1.6092625010
C    0.9779777345  -0.9509177944  -1.7468455514
O    1.6636212855   3.1661695318  -1.8540458214
C    0.4465760364   2.7472432994  -1.4207278680
N   -0.3210614428   3.5943997422  -0.8466616969
C    0.3815948938   4.9062091226  -0.8798054740
C    1.8041545397   4.5280840567  -1.3600955640
H    2.5332057615   4.5110248315  -0.5419762263
H    2.1679628794   5.1506675200  -2.1822652234
C   -0.3334148052   5.8109215988  -1.8841257750
H   -0.3232518768   5.3640696754  -2.8847658445
H   -1.3755116338   5.9659096826  -1.5859313126
H    0.1608677453   6.7879897819  -1.9341675972
C    0.4125571404   5.5361947345   0.5071776462
H    1.0112303070   6.4545488238   0.4871849085
H   -0.5969621762   5.7983156415   0.8369231559
H    0.8597741043   4.8486268784   1.2321978126
C   -2.8246340583  -0.9577114546  -1.8710684768
O   -3.6817261882  -0.2739781694  -2.4381490955
N   -3.1111450831  -2.1533756748  -1.3027349176
H   -2.4551927451  -2.5803305533  -0.6472891337
C   -4.4736767505  -2.6531531473  -1.3592017110
H   -4.8361961108  -2.5623325315  -2.3890614733
C   -4.5262206016  -4.1156018602  -0.9194587186
H   -4.1335125498  -4.2335417711   0.0962138106
H   -3.9367505203  -4.7313201291  -1.6044618797
H   -5.5599502167  -4.4720342151  -0.9372852005
C   -5.4666851676  -1.8589127779  -0.5112439190
O   -6.6405898847  -1.7548259074  -0.7998891102
O   -4.9200113042  -1.3868933427   0.6151073040
C   -5.8443061549  -0.7618498912   1.5435948664
H   -6.6369806436  -1.4671592030   1.8092325590
H   -5.2449415452  -0.4968087101   2.4122001640
H   -6.2827432344   0.1360743099   1.1000009568
C    2.0475279433  -1.9940583232  -1.6378227814
O    1.7571346154  -3.1942316196  -1.6011345861
N    3.3377764498  -1.5764627565  -1.5700839534
H    3.5741843248  -0.6001163939  -1.4278046684
C    4.3873439110  -2.5529734259  -1.3486633629
H    4.1694838082  -3.4410995989  -1.9494743855
C    5.7505896644  -1.9841554976  -1.7392235021
H    6.5313499124  -2.7323236803  -1.5739084543
H    5.9908566559  -1.0913553577  -1.1542912645
H    5.7444933640  -1.7155387752  -2.7998233434
C    4.4157478143  -2.9749333756   0.1194384233
O    4.2347134809  -2.2222436984   1.0589443379
O    4.7190997849  -4.2667534312   0.2511077829
C    4.8368202135  -4.7540939086   1.6131471217
H    5.6683991541  -4.2570413366   2.1203727174
H    3.9073251737  -4.5751423249   2.1598797922
H    5.0295340095  -5.8231192323   1.5214796696
C    0.0840365165   1.4382576756   1.8006057485
H    0.1517423641   2.5195513654   1.8584904023
C   -1.1499768062   0.7932599608   1.8258348376
C   -1.2123647347  -0.5960278406   1.7278965690
H   -2.1768048249  -1.0956630887   1.7280865984
C   -0.0352928310  -1.3333520864   1.6088956231
C    1.2032939665  -0.6865174282   1.6126623791
H    2.0935304167  -1.2959282553   1.4974240794
C    1.2659220738   0.7029853007   1.6940297046
O    1.0432201386  -3.4585984476   1.7398312211
C   -0.0812403294  -2.7833552660   1.3844081448
N   -1.0495585256  -3.4406758389   0.8682128476
C   -0.6457087326  -4.8731990395   0.8611146297
C    0.8511064538  -4.8175166596   1.2562308326
H    1.5182559297  -4.9619591421   0.3988012943
H    1.1144056288  -5.5056419682   2.0643662023
C   -1.4794946109  -5.6163184493   1.9056609791
H   -2.5457773725  -5.5469694680   1.6661507171
H   -1.1995450778  -6.6758077722   1.9302951709
H   -1.3202470995  -5.1909501176   2.9030025021
C   -0.8305288222  -5.4779364025  -0.5253598216
H   -1.8895248451  -5.5078549308  -0.7975765411
H   -0.2844091125  -4.8955196733  -1.2741547577
H   -0.4475404406  -6.5051191298  -0.5387395274
C   -2.4348653273   1.5468032753   1.9593069692
O   -3.3951273329   1.0631823443   2.5663005032
N   -2.4783370439   2.7785660531   1.3973160987
H   -1.7774934028   3.0538469056   0.7061754890
C   -3.6997998281   3.5578560218   1.5054462312
H   -4.0385047253   3.5328136547   2.5467502255
C   -3.4549142048   5.0034947733   1.0750659598
H   -3.0787017605   5.0478518664   0.0476709132
H   -2.7270524067   5.4719876608   1.7434565163
H   -4.3885372117   5.5707436821   1.1296150788
C   -4.8647136421   3.0007454256   0.6877870684
O   -6.0226694058   3.0980753755   1.0360351080
O   -4.4671333449   2.4939588438  -0.4858587814
C   -5.5315721180   2.0901444816  -1.3860408740
H   -6.2287276325   2.9194464541  -1.5351990362
H   -5.0366392046   1.8187509585  -2.3162900715
H   -6.0633802897   1.2254213353  -0.9797492635
C    2.5368400687   1.4809262500   1.5464781818
O    2.5149422143   2.7109775025   1.4308664496
N    3.7080441156   0.7949882876   1.5339002785
H    3.7320895679  -0.2153607005   1.4495722686
C    4.9359793042   1.5120392526   1.2498745176
H    4.9573339577   2.4289080809   1.8476762464
C    6.1535749845   0.6505464132   1.5802995408
H    7.0734008036   1.2056434950   1.3759970082
H    6.1595084054  -0.2696881795   0.9884774507
H    6.1365323042   0.3831949419   2.6411692388
C    4.9819454328   1.9172340547  -0.2230022513
O    4.5356174826   1.2531373926  -1.1403259758
O    5.6271793583   3.0726866685  -0.3882841723
C    5.7919813840   3.5158370952  -1.7604196831
H    6.3065469059   4.4745605954  -1.6942361326
H    6.3943645613   2.7948207301  -2.3198792817
H    4.8158545581   3.6354815611  -2.2380542732
  116
G(CENSO)=       -3013.53568327  G(xTB)=       -3012.72183217        !CONF3
C   -0.4027017523  -1.5212998017  -1.7700992796
H   -0.5375627988  -2.5954376797  -1.8388424884
C   -1.4978202753  -0.6640490422  -1.7131634138
C   -1.3007726396   0.7103807550  -1.6086618043
H   -2.1555853088   1.3763204575  -1.5439871672
C   -0.0044217076   1.2209003006  -1.5598436836
C    1.0952926397   0.3627297968  -1.6395930598
H    2.0872106373   0.8004699307  -1.5896631336
C    0.8979231540  -1.0144320830  -1.7294617377
O    1.3953972853   3.1483773628  -1.7683186377
C    0.2097449498   2.6544675620  -1.3328544393
N   -0.6046623043   3.4498129317  -0.7480262108
C    0.0149628792   4.8015559263  -0.7724803642
C    1.4552897264   4.5146253589  -1.2646084985
H    2.1916745387   4.5352486583  -0.4532139743
H    1.7742933304   5.1631338442  -2.0851887997
C   -0.7640110482   5.6696603583  -1.7614150974
H   -0.3350452400   6.6775471493  -1.8019356053
H   -0.7304500130   5.2367295373  -2.7677961087
H   -1.8116601123   5.7506769771  -1.4530247590
C    0.0089252434   5.4161717435   0.6211790351
H    0.5031638649   4.7527643272   1.3387075354
H    0.5417590219   6.3741637756   0.6116757171
H   -1.0171349938   5.6029459011   0.9534624752
C   -2.9029112051  -1.1738560783  -1.7440877388
O   -3.7927801861  -0.5702763149  -2.3527306288
N   -3.1411864719  -2.3149229780  -1.0591893578
H   -2.4352971089  -2.7008638713  -0.4291073411
C   -4.4926004179  -2.8508493434  -1.0232642318
H   -4.8015076843  -3.1339994507  -2.0373174089
C   -4.5589146118  -4.0677363278  -0.1021680256
H   -5.5820723571  -4.4528221045  -0.0722237120
H   -4.2541979882  -3.8029950380   0.9156266760
H   -3.9054361998  -4.8610210088  -0.4757376112
C   -5.5320220402  -1.8316102570  -0.5589563152
O   -6.6692760821  -1.8111805856  -0.9805867517
O   -5.0767311808  -1.0526312456   0.4293083247
C   -6.0333039476  -0.1106215564   0.9719920977
H   -6.3359661292   0.6047078383   0.2017087318
H   -6.9132708794  -0.6404921739   1.3485323873
H   -5.5078056154   0.3908250460   1.7842700884
C    2.0063354605  -2.0211857870  -1.6668522395
O    1.7626960295  -3.2296513139  -1.7387337496
N    3.2735328146  -1.5587197404  -1.5093906649
H    3.4650825320  -0.5813583355  -1.3143507832
C    4.3631278696  -2.4995552602  -1.3195905734
H    4.1511631634  -3.3935704386  -1.9123223842
C    5.6951717339  -1.8883279361  -1.7499942428
H    6.5061824041  -2.6065778450  -1.5956552934
H    5.9176356453  -0.9813723148  -1.1800875003
H    5.6534182875  -1.6323142071  -2.8128584955
C    4.4480384668  -2.9116063794   0.1495596357
O    4.3634301164  -2.1384372787   1.0866906170
O    4.6741354602  -4.2183410090   0.2840084212
C    4.8324737459  -4.6992054526   1.6446780746
H    5.7481239323  -4.2905815969   2.0815248369
H    3.9711987542  -4.4112681291   2.2522179637
H    4.9010685680  -5.7839480041   1.5610516537
C    0.0585281508   1.2800566470   1.9346934521
H    0.0753322687   2.3616735937   2.0221441454
C   -1.1411279550   0.5755092255   1.9811357690
C   -1.1407232247  -0.8107151957   1.8428404660
H   -2.0789239112  -1.3574581150   1.8603277240
C    0.0651268283  -1.4849048632   1.6495908373
C    1.2714676935  -0.7795095137   1.6345977128
H    2.1865324432  -1.3358194154   1.4598231078
C    1.2699476481   0.6078422560   1.7670215422
O    1.2353466346  -3.5709204922   1.6046627265
C    0.0673928514  -2.9232100094   1.3557147003
N   -0.9068522499  -3.5907190525   0.8651472641
C   -0.4600129102  -5.0049349012   0.7592194887
C    1.0531948549  -4.9203647240   1.0858401477
H    1.6834200178  -5.0210689860   0.1955568959
H    1.3711726578  -5.6252056063   1.8593435699
C   -1.2194751470  -5.8303348631   1.7987583015
H   -0.8991076901  -6.8778089825   1.7589140594
H   -1.0333110323  -5.4476680763   2.8086547706
H   -2.2970296208  -5.7914693523   1.6072495091
C   -0.6957238273  -5.5392701067  -0.6490290746
H   -1.7639831507  -5.5542409112  -0.8868356642
H   -0.1737312782  -4.9220991799  -1.3863799956
H   -0.3172420962  -6.5652812921  -0.7277088265
C   -2.4552306147   1.2756700393   2.1478258366
O   -3.3546003098   0.7927639977   2.8406320614
N   -2.5620339214   2.4464906768   1.4782889565
H   -1.8285675354   2.7300281524   0.8243704767
C   -3.7837359161   3.2406840689   1.5057551604
H   -4.5915321052   2.5692620571   1.8273972180
C   -3.6940868716   4.4190647113   2.4650187310
H   -2.9047515595   5.1138550997   2.1658199632
H   -3.4767198977   4.0488508228   3.4714588602
H   -4.6424887436   4.9636246073   2.4898169308
C   -4.1209240599   3.6815916542   0.0834524665
O   -4.2834850284   4.8307837233  -0.2659914153
O   -4.2423166283   2.6202577063  -0.7268803792
C   -4.5407280114   2.9092095816  -2.1146178521
H   -4.6036451609   1.9360410216  -2.6019716021
H   -5.4907336156   3.4452949936  -2.1938246051
H   -3.7390606820   3.5097891763  -2.5552278578
C    2.4923110227   1.4557621601   1.5978144071
O    2.3954663736   2.6807935418   1.4676789659
N    3.7014377237   0.8398571441   1.5802943931
H    3.7803504775  -0.1684460956   1.5034744519
C    4.8755512661   1.6221821362   1.2432866534
H    4.8715242503   2.5430052763   1.8354549090
C    6.1521933045   0.8317918497   1.5239243269
H    7.0295988381   1.4371919724   1.2798877605
H    6.1852006519  -0.0891013968   0.9341728137
H    6.1951003714   0.5688326524   2.5851692166
C    4.8306071931   2.0171737875  -0.2323024593
O    4.3815743636   1.3180175638  -1.1219665640
O    5.3959865974   3.2073575769  -0.4363061930
C    5.4610702758   3.6480373482  -1.8176231592
H    4.4561186766   3.6935817523  -2.2457053863
H    5.9094652231   4.6410416221  -1.7831049319
H    6.0842864915   2.9656809103  -2.4021343499
  116
G(CENSO)=       -3013.53564458  G(xTB)=       -3012.72285568        !CONF4
C   -0.0473214842  -1.3765933214  -1.7214566091
H   -0.2031474548  -2.4495049368  -1.7685862283
C   -1.1621150291  -0.5487473345  -1.5634089797
C   -0.9822378728   0.8306170521  -1.4630829689
H   -1.8152794123   1.5086620599  -1.3053650235
C    0.3009079325   1.3786213712  -1.5490616169
C    1.4029424709   0.5486123781  -1.7517859650
H    2.4041076638   0.9617069036  -1.7917531888
C    1.2287908789  -0.8308128860  -1.8118572489
O    1.7293465251   3.2788044320  -1.7266734406
C    0.5212862706   2.8113840631  -1.3192009594
N   -0.2811295606   3.6268882675  -0.7445504672
C    0.3838417796   4.9586477442  -0.7306295462
C    1.8200948692   4.6358948073  -1.2106839832
H    2.5491625293   4.6323639829  -0.3915231301
H    2.1704138741   5.2833432546  -2.0190720067
C   -0.3411301252   5.8824342096  -1.7098374916
H   -1.3834028125   6.0245601703  -1.4079790910
H    0.1473044895   6.8632868451  -1.7342780159
H   -0.3264995961   5.4623522676  -2.7219138272
C    0.3868753993   5.5365907874   0.6801656296
H    0.8772894623   4.8491914478   1.3774812214
H    0.9318059819   6.4877327342   0.6932167837
H   -0.6339023606   5.7256039209   1.0277429234
C   -2.4961688674  -1.2336362289  -1.4640866279
O   -2.5747640044  -2.4677452525  -1.4778930336
N   -3.5955304887  -0.4562376606  -1.3739500262
H   -3.5354993702   0.5457618283  -1.2562952494
C   -4.9326189700  -1.0354277969  -1.4097615776
H   -5.6136128082  -0.2201469607  -1.1288093165
C   -5.3112284209  -1.5435735984  -2.7966173591
H   -5.2129022449  -0.7289124490  -3.5202818113
H   -6.3475046419  -1.8909695130  -2.8007008764
H   -4.6665077909  -2.3717693411  -3.1013705579
C   -5.1415291450  -2.1046797166  -0.3384684220
O   -5.7755156076  -3.1236986122  -0.5062083861
O   -4.6424706482  -1.7176041773   0.8454332347
C   -4.9175663963  -2.6016307273   1.9562419855
H   -4.5186642953  -3.6004239494   1.7631164976
H   -4.4227958477  -2.1533944052   2.8181738943
H   -5.9966785825  -2.6628981734   2.1274989350
C    2.4641796297  -1.6722600883  -1.8663700630
O    3.4524580121  -1.3387484026  -2.5267508842
N    2.4338697848  -2.7815685860  -1.0919733915
H    1.6860694718  -2.8993240860  -0.4008190712
C    3.6441184298  -3.5644666447  -0.9048263564
H    3.4564092114  -4.2145104743  -0.0369583085
C    3.9752340382  -4.4412517929  -2.1102579386
H    4.8119184118  -5.1072347181  -1.8865258631
H    4.2320350100  -3.8313795883  -2.9795579151
H    3.1021681731  -5.0531559714  -2.3563415336
C    4.7783960996  -2.6423602165  -0.4437473961
O    4.6201536486  -1.6884610446   0.2951492385
O    5.9709759382  -3.0623859998  -0.8680259908
C    7.1151203969  -2.3026545534  -0.4005929183
H    7.1591640871  -2.3171874071   0.6920013641
H    7.9853486193  -2.8047992448  -0.8243635122
H    7.0543724277  -1.2707542128  -0.7542884987
C   -0.1571454270   1.5974346089   1.8816641845
H   -0.0438404297   2.6738960561   1.9554663982
C   -1.4160671325   1.0051305328   1.8906607240
C   -1.5346575500  -0.3819670960   1.8248989631
H   -2.5205831103  -0.8336820723   1.8108470280
C   -0.3913403741  -1.1693607008   1.7037408005
C    0.8736269253  -0.5726736755   1.6798805408
H    1.7427842016  -1.2194807726   1.6037453851
C    0.9944359037   0.8112748872   1.7762088113
O   -1.7153706526  -3.1582560604   1.8379527566
C   -0.5192873944  -2.6163962371   1.5043095313
N    0.3798813508  -3.3911518692   1.0220587920
C   -0.1798046991  -4.7684390797   1.0357489514
C   -1.6789441280  -4.5178657107   1.3127229106
H   -2.1075812483  -5.1847678626   2.0649276468
H   -2.2824369719  -4.5338417181   0.3973171896
C    0.0460417351  -5.4532060678  -0.3062045003
H   -0.3665955972  -4.8548576698  -1.1253776775
H    1.1156527669  -5.6067493221  -0.4861351157
H   -0.4437706518  -6.4335773655  -0.3152814522
C    0.4840730640  -5.5479857327   2.1724564851
H    0.2824398291  -5.0718223994   3.1387343466
H    0.1002132314  -6.5739917002   2.2033096918
H    1.5688910217  -5.5888658569   2.0279253735
C   -2.6802611166   1.8013333674   1.9002413224
O   -3.7025298664   1.3886780937   2.4563300136
N   -2.6518131428   2.9803402616   1.2311073469
H   -1.8793316607   3.1906805122   0.5931755480
C   -3.8908851047   3.7260076887   1.1034823918
H   -4.2512996659   4.0134712307   2.0982710172
C   -3.6853753617   4.9675098974   0.2392286027
H   -4.6248487705   5.5201137418   0.1465888630
H   -3.3436392827   4.6869486113  -0.7623261759
H   -2.9438709830   5.6263714971   0.6993806659
C   -4.9662603931   2.8589472803   0.4511246778
O   -4.7709918212   2.1035093353  -0.4813839151
O   -6.1699686876   3.1061412839   0.9728271160
C   -7.2757830393   2.3806860442   0.3805579970
H   -7.3427332650   2.5914191827  -0.6902859638
H   -7.1477135777   1.3066500292   0.5441949056
H   -8.1668322843   2.7382207481   0.8972004573
C    2.3105725286   1.5354040531   1.7710026097
O    2.3798224573   2.7003748787   2.1785033710
N    3.3841420600   0.8604126284   1.2996460488
H    3.3041054535  -0.0843988354   0.9439850363
C    4.7245931321   1.4197887001   1.3719971285
H    4.6000376614   2.5025210493   1.5213370841
C    5.5185562690   0.8420012712   2.5401875135
H    4.9776946913   1.0315877064   3.4721495635
H    6.5031370080   1.3117396836   2.6034277364
H    5.6518842141  -0.2373198537   2.4196744716
C    5.4789965440   1.2800246383   0.0551006936
O    6.6825993962   1.1467078000  -0.0178438630
O    4.6731135721   1.4049153562  -1.0063204402
C    5.3236776190   1.3467710223  -2.2980884806
H    4.5265783234   1.4629191719  -3.0322627903
H    6.0515843568   2.1583925343  -2.3894263303
H    5.8194388125   0.3822153616  -2.4310950310
  116
G(CENSO)=       -3013.53537495  G(xTB)=       -3012.72280760        !CONF5
C   -0.2434002491  -1.6873819525  -1.8225740698
H   -0.3758503411  -2.7600790908  -1.9124378177
C   -1.3490100561  -0.8777963917  -1.5673633266
C   -1.1780777467   0.5001964886  -1.4372997197
H   -2.0182623498   1.1643456079  -1.2521989455
C    0.0963391996   1.0577913043  -1.5756953653
C    1.2018418348   0.2383341987  -1.8152008535
H    2.1802036380   0.6998078010  -1.9036640291
C    1.0335002531  -1.1414513953  -1.9176617256
O    1.4439284393   2.9888266522  -1.9509344153
C    0.3051413051   2.5004967993  -1.3965453119
N   -0.4539884765   3.3099453857  -0.7583661825
C    0.1635998454   4.6608398423  -0.8646832305
C    1.5538941560   4.3592044925  -1.4748363821
H    2.3530289961   4.3860353400  -0.7253747402
H    1.8080108198   4.9943685680  -2.3278853344
C   -0.6920143281   5.5149248051  -1.8012830206
H   -0.2499704305   6.5115851008  -1.9138094756
H   -0.7621116180   5.0523352571  -2.7923382980
H   -1.7044261640   5.6306747358  -1.4007507677
C    0.2922924379   5.3059638274   0.5103964619
H    0.8689798322   4.6641770394   1.1832835976
H    0.8087788773   6.2691846253   0.4233918312
H   -0.6925487190   5.4900438332   0.9502198677
C   -2.6713129867  -1.5745269045  -1.4205008006
O   -2.8574759686  -2.6800176586  -1.9368196720
N   -3.6016620113  -0.9396474015  -0.6729452613
H   -3.4151166310  -0.0275542190  -0.2757005098
C   -4.9278452071  -1.4849443451  -0.4527489299
H   -4.9459650556  -2.4611957205  -0.9592508210
C   -5.2131149619  -1.6777187510   1.0329064789
H   -5.0996088644  -0.7341115948   1.5758239186
H   -4.5082967607  -2.4053280675   1.4463671453
H   -6.2293485739  -2.0507282589   1.1813065416
C   -6.0150328915  -0.6643440287  -1.1456417564
O   -7.1677544287  -0.6172873431  -0.7715223446
O   -5.5647094635  -0.0783525086  -2.2634549523
C   -6.5446230423   0.6754458781  -3.0118368934
H   -7.3639466507   0.0266485242  -3.3349883269
H   -6.9397646441   1.4947469231  -2.4044322218
H   -6.0089418447   1.0696099862  -3.8762692797
C    2.1723053338  -2.1093062110  -2.0280229554
O    1.9896404773  -3.2574764455  -2.4370084066
N    3.3860648674  -1.6579800701  -1.6136931838
H    3.4855105011  -0.7302003835  -1.2153979339
C    4.5061139996  -2.5655279104  -1.4466190749
H    4.2897615411  -3.4705835983  -2.0198295206
C    5.8169241341  -1.9377144074  -1.9218507755
H    6.6482506226  -2.6331334171  -1.7682863520
H    6.0279391340  -1.0120105246  -1.3776571541
H    5.7449294109  -1.7077127645  -2.9889266379
C    4.6335414965  -2.9409297425   0.0287381527
O    4.5246741147  -2.1537219167   0.9514768490
O    4.9199939080  -4.2333363130   0.1840725420
C    5.0989188915  -4.6833845455   1.5528994311
H    5.9815536490  -4.2092024831   1.9912939499
H    4.2132730242  -4.4437012747   2.1466709925
H    5.2386270171  -5.7623857543   1.4857383767
C    0.2129395944   1.3790571160   1.9100145239
H    0.2616903507   2.4601918178   1.9860670698
C   -0.9982034695   0.7058418836   2.0261843826
C   -1.0401048256  -0.6825889010   1.9037720688
H   -1.9933237174  -1.1954563719   1.9768806962
C    0.1309480094  -1.3913607843   1.6437562714
C    1.3508963205  -0.7164891355   1.5462946379
H    2.2346669770  -1.3035439352   1.3135920232
C    1.3959358210   0.6683875636   1.6828995843
O   -1.1538236673  -3.3553238513   1.1716040764
C    0.0871757854  -2.8353167063   1.3842795516
N    1.0930547621  -3.6218946363   1.3331166309
C    0.5548823166  -4.9912760145   1.1224828513
C   -0.9149192813  -4.7231312959   0.7287671543
H   -1.6368764900  -5.3741856921   1.2285335738
H   -1.0716224368  -4.7530076143  -0.3566532584
C    1.3243472049  -5.7115568618   0.0236800551
H    1.3441067538  -5.1137469425  -0.8929399534
H    2.3577650702  -5.8961597486   0.3385830490
H    0.8565547400  -6.6789094883  -0.1942178528
C    0.6484540457  -5.7479086808   2.4496756739
H    1.6891112075  -5.8039025173   2.7860016973
H    0.0609692340  -5.2447642063   3.2262435492
H    0.2673305885  -6.7688773219   2.3322189473
C   -2.2944303481   1.4213215702   2.2288350483
O   -3.1932149558   0.9470963440   2.9308747233
N   -2.4334052141   2.6016100074   1.5775443807
H   -1.7824755180   2.8511984945   0.8275257961
C   -3.7014924777   3.3007527738   1.6726141994
H   -3.8930025798   3.5747514450   2.7172370767
C   -3.6948763841   4.5523885326   0.7971924708
H   -2.9272605513   5.2501618450   1.1417094415
H   -4.6646042457   5.0546705124   0.8580820955
H   -3.5002386851   4.2901001694  -0.2477647579
C   -4.8492455784   2.4063955370   1.2098448170
O   -4.7848324964   1.6232308165   0.2821734464
O   -5.9634500847   2.6725294562   1.8952888544
C   -7.1590913993   1.9738148583   1.4624348775
H   -7.9406613454   2.2838454037   2.1566855169
H   -7.4170564627   2.2678732462   0.4415445076
H   -7.0063898542   0.8936085300   1.5090255116
C    2.6407227289   1.4727918148   1.4722665191
O    2.5807325220   2.6952689969   1.3004685632
N    3.8313166128   0.8223443445   1.4782179044
H    3.8816272092  -0.1895711275   1.4434527424
C    5.0280457933   1.5599491928   1.1212600598
H    5.0546838005   2.4928949715   1.6941487565
C    6.2830007480   0.7389175332   1.4131344057
H    7.1756136564   1.3246771455   1.1771105593
H    6.2996567728  -0.1822332622   0.8232087869
H    6.3110894589   0.4747339691   2.4746384393
C    4.9878641397   1.9246367044  -0.3615152991
O    4.4630078291   1.2471671870  -1.2242002097
O    5.6506848611   3.0582580077  -0.6017581129
C    5.7348052069   3.4569058382  -1.9943137398
H    4.7321366440   3.6098852858  -2.4032984464
H    6.2948803786   4.3922102119  -1.9940341444
H    6.2609835251   2.6944117270  -2.5751840338
  116
G(CENSO)=       -3013.53511851  G(xTB)=       -3012.72250624        !CONF6
C   -0.1270681617  -1.3597418211  -1.5260730809
H   -0.2650702745  -2.4357363632  -1.5588764633
C   -1.2325563082  -0.5580356827  -1.2313767381
C   -1.0740094884   0.8228494759  -1.1418901554
H   -1.8966527158   1.4818268285  -0.8816268027
C    0.1798940136   1.3986585731  -1.3621069807
C    1.2727592475   0.5971787119  -1.6866702157
H    2.2565057075   1.0327337376  -1.8170657401
C    1.1211267477  -0.7864569596  -1.7443948588
O    1.5056939794   3.3674923519  -1.6470684253
C    0.3787770269   2.8301016081  -1.1130392433
N   -0.3789838154   3.5850727500  -0.4092843598
C    0.2196193640   4.9459693070  -0.4312575238
C    1.6046863674   4.7046226325  -1.0786773725
H    2.4170348842   4.6928631501  -0.3418390332
H    1.8426057900   5.4007749736  -1.8872300828
C   -0.6584335901   5.8488701820  -1.2986538181
H   -0.2468159174   6.8641707261  -1.3288492072
H   -0.7139969297   5.4650044321  -2.3235917344
H   -1.6749294870   5.9001387482  -0.8946699714
C    0.3527813176   5.4910897883   0.9860005385
H    0.9431791348   4.8099780788   1.6079596772
H    0.8546780494   6.4655417529   0.9679607433
H   -0.6317618370   5.6243748215   1.4453584869
C   -2.5073905228  -1.2710287447  -0.8939698165
O   -2.5644073186  -2.5065477367  -0.9072669159
N   -3.5732676601  -0.5293322479  -0.5198416538
H   -3.5742137045   0.4823423399  -0.5681504030
C   -4.7902949878  -1.2028883258  -0.1066179299
H   -4.5656029835  -1.8759092635   0.7310828980
C   -5.8477441545  -0.1851891023   0.3163791290
H   -6.1128094969   0.4681824028  -0.5210918999
H   -5.4670431980   0.4217401919   1.1443233775
H   -6.7486469125  -0.7054354737   0.6537450460
C   -5.3430923996  -2.0501416169  -1.2515725490
O   -5.3196489069  -1.7381239555  -2.4213317592
O   -5.9355203790  -3.1556586763  -0.7735958258
C   -6.5788503836  -3.9956944779  -1.7613652581
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H   -5.8435243377  -4.3618769937  -2.4832951455
H   -7.0081014687  -4.8271622475  -1.2012500265
C    2.3602733993  -1.6048390059  -1.9177382345
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H    4.0454681716  -3.6995273989  -3.2545953170
H    2.9996192675  -4.9647470796  -2.5745130419
C    4.7919927087  -2.5806257007  -0.7342054871
O    4.6839340731  -1.6700324718   0.0661686312
O    5.9459066252  -2.9432609551  -1.2953545753
C    7.1112640089  -2.1715381228  -0.9074324771
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H    7.9422179655  -2.6078066050  -1.4626190524
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C   -1.3132399474   0.7336753737   2.1963018617
C   -1.3773633919  -0.6579468360   2.1403027764
H   -2.3401742091  -1.1508318699   2.2179523578
C   -0.2185051395  -1.3973359316   1.9159085234
C    1.0160161494  -0.7504140096   1.7948201021
H    1.9013274679  -1.3608224045   1.6412586440
C    1.0896153399   0.6354064612   1.9037793328
O   -1.4284629539  -3.4521944475   2.1450041793
C   -0.3034577878  -2.8446183609   1.6978526920
N    0.5738570801  -3.5598126983   1.0983013033
C    0.0838958983  -4.9625339674   1.1237763480
C   -1.3807921178  -4.8006538334   1.5922910826
H   -1.6736303059  -5.4995506956   2.3798587839
H   -2.0962014233  -4.8420927746   0.7627659518
C    0.1752206556  -5.5824743523  -0.2650920304
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H    1.2206732682  -5.6661827380  -0.5817462186
H   -0.2604489518  -6.5880891360  -0.2596139219
C    0.9183884761  -5.7493617181   2.1361832140
H    0.5859375076  -6.7930236892   2.1722952039
H    1.9771164859  -5.7334226874   1.8564591748
H    0.8192671953  -5.3179747766   3.1386988775
C   -2.6115054566   1.4751467562   2.2777503211
O   -3.5965609251   0.9795225070   2.8316111275
N   -2.6244144049   2.6956105664   1.6823284443
H   -1.8551985137   2.9637609779   1.0637742249
C   -3.8467375177   3.4645952977   1.5840038325
H   -4.5359720181   3.0941971719   2.3529770790
C   -3.5855879036   4.9571712178   1.8067823522
H   -2.9510270064   5.3641384058   1.0132194836
H   -3.0831640622   5.0977681810   2.7678265980
H   -4.5259368057   5.5128192610   1.8181711884
C   -4.5212608521   3.2238788527   0.2335242887
O   -4.0796042672   2.5279819145  -0.6609994653
O   -5.6708808828   3.8968885419   0.1500108676
C   -6.3899098783   3.7808942547  -1.1053354802
H   -7.2861147135   4.3886986512  -0.9801113015
H   -5.7780302778   4.1642936996  -1.9261460341
H   -6.6576806493   2.7384940190  -1.2951704456
C    2.3744550939   1.4100750375   1.8265249084
O    2.4311772736   2.5626471763   2.2694792806
N    3.4347531260   0.7913607698   1.2582868124
H    3.3618929818  -0.1431538572   0.8747733266
C    4.7584807534   1.3942911909   1.2646886789
H    4.6088747038   2.4640696686   1.4726119337
C    5.6506488675   0.7929602815   2.3466724668
H    5.8159332997  -0.2728290247   2.1624733793
H    5.1680263537   0.9154309866   3.3209353104
H    6.6190307186   1.2988044095   2.3687901354
C    5.4228354110   1.3418010384  -0.1061415403
O    6.6204591342   1.2383534984  -0.2697269386
O    4.5421782861   1.5078744449  -1.1005565008
C    5.1000074464   1.5330037949  -2.4358735920
H    5.5861257784   0.5811027210  -2.6625339500
H    4.2529563616   1.6894653794  -3.1038821686
H    5.8179222154   2.3532120191  -2.5290520760
  116
G(CENSO)=       -3013.53479222  G(xTB)=       -3012.72179137        !CONF7
C   -0.1230596834  -1.6773444524  -1.7579550015
H   -0.2434704085  -2.7554529197  -1.7723379257
C   -1.2376639973  -0.8927421195  -1.4512895508
C   -1.1121307045   0.4952800733  -1.4121023002
H   -1.9505676275   1.1414343007  -1.1669790730
C    0.1177462082   1.0926873243  -1.7084813331
C    1.2182880119   0.3029832681  -2.0374582377
H    2.1811733093   0.7575744957  -2.2401026365
C    1.1058785633  -1.0849648465  -2.0278624094
O    1.4092972910   3.0469902872  -2.1540306762
C    0.3024990502   2.5406704188  -1.5535895872
N   -0.4371104944   3.3347068508  -0.8742633119
C    0.1679154376   4.6912034886  -0.9827789862
C    1.5293771715   4.4118890397  -1.6644259138
H    2.3656161459   4.4368602945  -0.9559258035
H    1.7367025052   5.0615383305  -2.5189400156
C   -0.7321089115   5.5643571987  -1.8575233229
H   -0.8503515665   5.1224977434  -2.8534540750
H   -1.7237261032   5.6729388084  -1.4067369073
H   -0.2941596267   6.5626595662  -1.9707298044
C    0.3610329814   5.3008481284   0.4010604616
H   -0.6013245238   5.4679300482   0.8943767443
H    0.9721018913   4.6433136459   1.0275228791
H    0.8706956280   6.2677253579   0.3155603170
C   -2.5061221554  -1.6368439958  -1.1418291923
O   -2.6284472028  -2.8207719043  -1.4756176168
N   -3.4627129932  -0.9615426570  -0.4680531807
H   -3.3292585515   0.0034212717  -0.1927811866
C   -4.7467298623  -1.5561230976  -0.1434288497
H   -4.7337402537  -2.5669017348  -0.5766763026
C   -4.9653385113  -1.6576957508   1.3621564122
H   -4.1977286772  -2.3051500875   1.7969242667
H   -5.9476089324  -2.0868623868   1.5745168401
H   -4.9019187392  -0.6728008684   1.8350516200
C   -5.9013585283  -0.8416097478  -0.8430455435
O   -7.0348828684  -0.8099713347  -0.4136204118
O   -5.5326073308  -0.3327156975  -2.0269117830
C   -6.5820522906   0.3149046616  -2.7819381004
H   -6.1106757619   0.6470218632  -3.7076553706
H   -7.3908546323  -0.3893808013  -2.9964045114
H   -6.9746785670   1.1719066111  -2.2273335674
C    2.3601012422  -1.8787629239  -2.2046084224
O    3.3041167516  -1.4655970177  -2.8857555658
N    2.4087310205  -3.0499952505  -1.5250845947
H    1.7398854004  -3.2256265356  -0.7707392322
C    3.6409968938  -3.8254024427  -1.5205538353
H    3.5500606557  -4.5420238135  -0.6911478633
C    3.8501283588  -4.5976601603  -2.8196816708
H    4.7239646533  -5.2498752824  -2.7463666998
H    3.9890471447  -3.9174256608  -3.6632786659
H    2.9701916197  -5.2192350777  -3.0105360835
C    4.8026153760  -2.9156891311  -1.1098709456
O    4.7276719865  -2.0985061140  -0.2105967580
O    5.9254613478  -3.1758805019  -1.7795038952
C    7.0730161014  -2.3664003448  -1.4219817577
H    7.3117319531  -2.4863183589  -0.3618255183
H    7.8905370069  -2.7341921774  -2.0426214642
H    6.8705829971  -1.3144453310  -1.6435316087
C    0.2538220057   1.3291701346   1.7126325850
H    0.3688674593   2.4078912403   1.7030237730
C   -0.9615008436   0.7368512000   2.0393064439
C   -1.0803877820  -0.6514853551   2.0493122661
H   -2.0360224932  -1.1016825611   2.2929577134
C    0.0038914885  -1.4420431027   1.6743511612
C    1.2261936226  -0.8459685469   1.3482383636
H    2.0480376091  -1.4972052976   1.0659648048
C    1.3586774723   0.5405074900   1.3774976160
O   -1.3134640089  -3.4104032304   2.0172165047
C   -0.1709220008  -2.8880919173   1.5043707908
N    0.6279000976  -3.6762641655   0.8873727004
C    0.0559460260  -5.0446455879   0.9852345193
C   -1.3712155435  -4.7787160560   1.5161615499
H   -1.6662695230  -5.4298703113   2.3428102645
H   -2.1274805463  -4.8071216932   0.7225131872
C    0.0397828858  -5.7148158873  -0.3831598475
H   -0.5041512696  -5.1030782698  -1.1106213067
H    1.0607997374  -5.8713697607  -0.7479384450
H   -0.4514149334  -6.6924842136  -0.3193518017
C    0.8921623065  -5.8470542188   1.9837211041
H    0.5007012261  -6.8667380216   2.0732759618
H    1.9343161246  -5.9042362696   1.6522165998
H    0.8698733319  -5.3777471117   2.9737658710
C   -2.2041601532   1.5248213639   2.2966955874
O   -3.0746893288   1.1252232356   3.0761952353
N   -2.3476326955   2.6708231708   1.5855198680
H   -1.7285163997   2.8665719807   0.7949581533
C   -3.6143794651   3.3743640800   1.6728449853
H   -3.7885648186   3.6923125243   2.7076218053
C   -3.6285253307   4.5867142951   0.7446801062
H   -4.5983869682   5.0888550029   0.8036505482
H   -3.4531938535   4.2821396658  -0.2921555323
H   -2.8563877190   5.2996308676   1.0450136558
C   -4.7639802114   2.4511779640   1.2708824824
O   -4.7022948746   1.6113815246   0.3933387500
O   -5.8741860756   2.7514161353   1.9471252414
C   -7.0654698594   2.0108884557   1.5751256935
H   -7.8455482043   2.3630533910   2.2506448124
H   -7.3337208585   2.2259566866   0.5372602704
H   -6.9000809665   0.9386876300   1.7006763443
C    2.6134683159   1.2691821625   0.9917575097
O    2.6707250229   2.5038149062   1.0598807428
N    3.6659173067   0.5362720500   0.5748352719
H    3.6176881165  -0.4673653925   0.4555906945
C    4.9026984118   1.1792400110   0.1459381270
H    5.6782449904   0.4013499146   0.1930032169
C    4.8230169590   1.7173702195  -1.2775765395
H    5.7838601110   2.1468085159  -1.5738014251
H    4.0554768062   2.4924348323  -1.3555395820
H    4.5773916248   0.8995519268  -1.9621994506
C    5.3470281857   2.2555580113   1.1351383166
O    5.8276542059   3.3204528997   0.8150236221
O    5.2463032834   1.8269136498   2.4038609714
C    5.6469308988   2.7800662677   3.4133804207
H    6.7063108107   3.0314336583   3.3066825190
H    5.0421162606   3.6885181283   3.3381658672
H    5.4692253066   2.2848278377   4.3687981980
  116
G(CENSO)=       -3013.53475103  G(xTB)=       -3012.72148602        !CONF8
C    0.1040850539  -1.5499099743  -1.6294696971
H    0.0136064607  -2.6300016146  -1.6726814131
C   -1.0534058814  -0.7948730914  -1.4227657969
C   -0.9592542073   0.5940580486  -1.3384281592
H   -1.8286597927   1.2212622342  -1.1635064629
C    0.2830902058   1.2203785425  -1.4820388472
C    1.4280206172   0.4603096665  -1.7195555156
H    2.3982856801   0.9368183820  -1.7985973733
C    1.3394046183  -0.9276656719  -1.7664254143
O    1.5792731308   3.2056340465  -1.7378195446
C    0.4223605403   2.6665793921  -1.2729758610
N   -0.4021790841   3.4348004651  -0.6653627589
C    0.1781365992   4.8054503134  -0.6899472998
C    1.6109187294   4.5666070604  -1.2247914060
H    2.3687055359   4.6055086461  -0.4330028747
H    1.8925910035   5.2322373692  -2.0450220071
C   -0.6418513844   5.6710088120  -1.6473905083
H   -1.6800799825   5.7444770973  -1.3093190182
H   -0.2220716349   6.6822999269  -1.6944966465
H   -0.6349304561   5.2450415554  -2.6570715859
C    0.2016889233   5.3988678240   0.7140444260
H    0.6823888719   6.3839096210   0.6955633960
H   -0.8139007202   5.5240192177   1.1028626184
H    0.7647272537   4.7540643437   1.3969019773
C   -2.3266149797  -1.5757633485  -1.2440748029
O   -2.3414683847  -2.7938058894  -1.4557313088
N   -3.4159627689  -0.8956900358  -0.8258363031
H   -3.3798904850   0.0946496114  -0.6194043494
C   -4.6965991062  -1.5469111017  -0.6176109903
H   -4.6028959279  -2.5561987637  -1.0446945960
C   -5.0378073170  -1.6701971116   0.8659776906
H   -5.0854224563  -0.6865242151   1.3424050379
H   -4.2583236369  -2.2586632110   1.3607158167
H   -5.9931765831  -2.1815270025   1.0051283493
C   -5.7491704080  -0.8583923949  -1.4846731890
O   -5.5188945111  -0.3428241198  -2.5561941488
O   -6.9769735653  -0.9663925706  -0.9533708096
C   -8.0545244953  -0.4363938637  -1.7602625059
H   -7.8505709191   0.5983050505  -2.0461406591
H   -8.1847767999  -1.0450327711  -2.6601519111
H   -8.9446344610  -0.4940706370  -1.1322210709
C    2.6183125302  -1.6971776455  -1.8543136039
O    3.5656985671  -1.3154357086  -2.5471984778
N    2.6742465563  -2.8012018409  -1.0728215616
H    1.9551005880  -2.9588978196  -0.3608362345
C    3.9289796142  -3.5204025321  -0.9276462498
H    3.8086027919  -4.1722270755  -0.0491140942
C    4.2574443086  -4.3872009556  -2.1409403601
H    3.4097123025  -5.0473315979  -2.3478608247
H    5.1377538342  -5.0051369495  -1.9490234708
H    4.4448271010  -3.7700664753  -3.0227690343
C    5.0317031204  -2.5375830523  -0.5178254687
O    4.8550714221  -1.5913358213   0.2269106301
O    6.2249382700  -2.8938855986  -0.9944676770
C    7.3453570424  -2.0692193254  -0.5829040532
H    7.4416191579  -2.0764829030   0.5063962882
H    8.2214781466  -2.5234571871  -1.0466076007
H    7.2097744487  -1.0440015418  -0.9351561633
C   -0.0281033883   1.4461519763   1.9863900910
H    0.0391354200   2.5268317572   2.0518086147
C   -1.2544124763   0.7963238174   2.0727361357
C   -1.3114248408  -0.5943883556   2.0177732979
H   -2.2724911638  -1.0916828103   2.0822254250
C   -0.1448152250  -1.3288593454   1.8164686677
C    1.0887788974  -0.6748034215   1.7235987222
H    1.9808536202  -1.2810600347   1.5947801419
C    1.1513726331   0.7132672905   1.8203726643
O   -1.4061040581  -3.3590769904   1.9307445223
C   -0.2254904753  -2.7771080069   1.6032662588
N    0.6948889929  -3.5180539733   1.1088392432
C    0.1800330122  -4.9129339330   1.1111334138
C   -1.3245444371  -4.7155607768   1.4010850915
H   -1.7248633563  -5.3978503930   2.1551154064
H   -1.9357378554  -4.7496846088   0.4914075353
C    0.4188535854  -5.5771726942  -0.2390310123
H   -0.0249009139  -4.9892612558  -1.0493434571
H    1.4918437826  -5.6872572201  -0.4301028428
H   -0.0321483828  -6.5759423189  -0.2514544865
C    0.8787638224  -5.6813620367   2.2344648532
H    0.5270412368  -6.7189662165   2.2597339743
H    1.9627436650  -5.6869513732   2.0782091122
H    0.6722924483  -5.2200709513   3.2068759561
C   -2.5520139477   1.5307480528   2.1572004857
O   -3.5081661056   1.0873936827   2.8012734915
N   -2.6324979348   2.6839654606   1.4505669684
H   -1.9135201874   2.9162350130   0.7601298167
C   -3.9122900438   3.3652089605   1.3911303164
H   -4.2123118864   3.6749061222   2.3994980996
C   -3.8349322819   4.5823764668   0.4720667987
H   -3.5466659671   4.2832191865  -0.5409532606
H   -3.1024340875   5.2973384947   0.8563192304
H   -4.8082669153   5.0790712270   0.4276309683
C   -4.9923706631   2.4287038917   0.8532677348
O   -4.8227809482   1.6043593496  -0.0240904597
O   -6.1766697277   2.7035290938   1.4062029832
C   -7.3086815987   1.9659488936   0.8798173050
H   -8.1734338112   2.3287593227   1.4363006584
H   -7.4264981514   2.1729242320  -0.1871652592
H   -7.1703598960   0.8940959403   1.0416809857
C    2.4287935084   1.5017541514   1.7560485629
O    2.4536626577   2.6724335064   2.1527056080
N    3.5176296828   0.8788176070   1.2506451869
H    3.4763942476  -0.0722353038   0.9047578538
C    4.8270075782   1.5117286507   1.2653200041
H    4.6483075400   2.5858997861   1.4213169613
C    5.7025713142   0.9814895833   2.3970344211
H    5.8949451201  -0.0877686937   2.2679207425
H    5.1916292428   1.1385595854   3.3516926778
H    6.6589575064   1.5095977388   2.4199771142
C    5.5293617857   1.4155253156  -0.0835530915
O    6.7340906728   1.3492214107  -0.2106723832
O    4.6712060478   1.4985962149  -1.1074032738
C    5.2654247988   1.4812925352  -2.4271602651
H    5.8063112158   0.5458353619  -2.5884426682
H    4.4314044350   1.5571956809  -3.1247346811
H    5.9430930445   2.3320311957  -2.5454164924
  116
G(CENSO)=       -3013.53463859  G(xTB)=       -3012.72182443        !CONF9
C   -0.2256419302  -1.3406298953  -2.1584070608
H   -0.4091416854  -2.4076002889  -2.2326115038
C   -1.2677996690  -0.4211227374  -2.2444211754
C   -0.9981131800   0.9403627414  -2.1443232159
H   -1.8113129784   1.6567679329  -2.2047571006
C    0.3102133670   1.3754924814  -1.9337396281
C    1.3565019600   0.4531804362  -1.8545733101
H    2.3580476526   0.8309435396  -1.6749334937
C    1.0873119882  -0.9113865725  -1.9577195354
O    1.8294867226   3.2317274694  -1.9013691718
C    0.5669688850   2.7957071125  -1.6716385303
N   -0.2910712398   3.6285477749  -1.2159227867
C    0.3854748348   4.9471356615  -1.1201317349
C    1.8722467037   4.5889138687  -1.3673644320
H    2.4580670313   4.5584494906  -0.4420343172
H    2.3589063599   5.2280277328  -2.1090082403
C   -0.1721816813   5.8535459063  -2.2185993554
H   -1.2526166903   5.9832359973  -2.0946680404
H    0.3024656009   6.8405421183  -2.1756423367
H    0.0124405357   5.4207937003  -3.2083971157
C    0.1687104379   5.5563528586   0.2600609402
H    0.7240028389   6.4972691757   0.3482272388
H   -0.8927867781   5.7712308530   0.4248429245
H    0.5172993774   4.8749128876   1.0426095037
C   -2.6991824306  -0.8425404457  -2.3873129735
O   -3.5082142418  -0.1566583446  -3.0165066052
N   -3.0199766452  -1.9985403363  -1.7591345730
H   -2.3481268776  -2.4406038427  -1.1295954516
C   -4.3841345616  -2.5137829889  -1.7557876967
H   -5.0395826205  -1.6731842364  -2.0221799790
C   -4.5794235318  -3.6478030582  -2.7518222311
H   -3.9375703488  -4.5000837178  -2.5120369433
H   -4.3333792033  -3.2913082861  -3.7566099742
H   -5.6198148946  -3.9859692060  -2.7455843984
C   -4.7516671981  -2.9292333240  -0.3331232043
O   -5.1127617152  -4.0387110188  -0.0043985900
O   -4.6453701757  -1.8889276054   0.5054361081
C   -4.9467624055  -2.1566242635   1.8960438811
H   -5.9816178523  -2.4950792306   2.0005269390
H   -4.2670381446  -2.9180356532   2.2906370788
H   -4.7987312800  -1.2054490986   2.4077413476
C    2.1102284939  -1.9865024319  -1.7429892817
O    1.8134818339  -3.1749619924  -1.8972665156
N    3.3529369368  -1.6022938167  -1.3523148957
H    3.5594691960  -0.6391469657  -1.1073623756
C    4.3455745939  -2.6019658659  -0.9962072671
H    4.1688647030  -3.4914816413  -1.6061779084
C    5.7591235671  -2.0723069297  -1.2272156735
H    6.4967330397  -2.8254644806  -0.9332071378
H    5.9368120941  -1.1625505232  -0.6464001746
H    5.8961659888  -1.8436768501  -2.2882426550
C    4.1863434057  -2.9869115939   0.4744030232
O    4.0767656353  -2.1838344486   1.3838083338
O    4.2229366954  -4.3070886669   0.6513909531
C    4.1315120567  -4.7655030420   2.0264990947
H    3.2542613802  -4.3328105069   2.5130489700
H    4.0453870848  -5.8504047817   1.9639243758
H    5.0361967675  -4.4843884740   2.5733007713
C   -0.1463056233   1.4550761710   1.5246690733
H   -0.0856058413   2.5365925768   1.5911569906
C   -1.3745540885   0.8134998790   1.3926516345
C   -1.4271349906  -0.5730719120   1.2834274612
H   -2.3838489015  -1.0692406129   1.1527568752
C   -0.2452826623  -1.3140233335   1.2925196428
C    0.9855152955  -0.6724106124   1.4530631302
H    1.8851765577  -1.2778145346   1.4306356135
C    1.0377314786   0.7167080653   1.5619090901
O    0.8218500698  -3.4591177035   1.3557377850
C   -0.2893310852  -2.7542789308   1.0177035659
N   -1.2612910442  -3.3802135178   0.4682356950
C   -0.8869177543  -4.8179181267   0.4264334262
C    0.6126374049  -4.7961643076   0.8099265954
H    1.2717133484  -4.9035458299  -0.0586939493
H    0.8767432904  -5.5223969225   1.5834568818
C   -1.7289369505  -5.5639012319   1.4629415910
H   -1.5508820833  -5.1636368128   2.4676307041
H   -2.7948289224  -5.4640447953   1.2321061167
H   -1.4727738150  -6.6296816040   1.4624041107
C   -1.1069019005  -5.3873566269  -0.9692491940
H   -2.1726352389  -5.3842759000  -1.2200563280
H   -0.5626625771  -4.8025068614  -1.7181737207
H   -0.7506218336  -6.4230098651  -1.0145762010
C   -2.6595865208   1.5777730811   1.3129852527
O   -3.6856496976   1.1767345493   1.8729535707
N   -2.6125366414   2.7130177350   0.5855990772
H   -1.7806528640   2.9533197551   0.0407643336
C   -3.8177168944   3.4968984699   0.3497805454
H   -3.4805871226   4.4778261721  -0.0170455655
C   -4.7332835719   2.8647957258  -0.6934784998
H   -5.5987402615   3.5059382314  -0.8799062799
H   -5.0888798803   1.8868509446  -0.3571055568
H   -4.1826865186   2.7381111227  -1.6304626816
C   -4.5593390861   3.7895106332   1.6532414800
O   -5.7653442902   3.8006090039   1.7654891264
O   -3.7096830564   4.1362603556   2.6342313247
C   -4.3232156347   4.4417640152   3.9068575956
H   -4.8744729353   3.5734057704   4.2794679903
H   -3.4975489793   4.6824587680   4.5776096961
H   -4.9992879756   5.2965884433   3.8129955025
C    2.3154980058   1.4959832277   1.5715425032
O    2.3071927429   2.7213586314   1.4119156422
N    3.4787370432   0.8191608482   1.7463989943
H    3.5160877394  -0.1930179379   1.6967514164
C    4.7290151852   1.5350087635   1.5749410763
H    4.6914884186   2.4624332836   2.1554324529
C    5.9104095465   0.6824604867   2.0339005258
H    6.8434449903   1.2403256714   1.9148829481
H    5.9766589520  -0.2430925578   1.4547151632
H    5.7909539130   0.4264275932   3.0910494319
C    4.9112910519   1.9117853430   0.1051851954
O    4.5575719194   1.2222254516  -0.8335988758
O    5.5589169793   3.0701286622  -0.0238165570
C    5.8412532771   3.4914971907  -1.3833476585
H    4.9097345136   3.5957612931  -1.9461370180
H    6.3415916237   4.4553659895  -1.2885764100
H    6.4954783168   2.7666826986  -1.8755508199
  116
G(CENSO)=       -3013.53460519  G(xTB)=       -3012.72073732        !CONF10
C   -0.4011199091  -0.4387608986  -1.6635359289
H   -1.1100666035  -1.2585553359  -1.6147570305
C   -0.7954979390   0.8941784242  -1.7230298083
C    0.1794315614   1.8929864227  -1.7581748852
H   -0.1348390135   2.9301081598  -1.7773638555
C    1.5329330560   1.5570259092  -1.7590795043
C    1.9212361816   0.2152160630  -1.6861752679
H    2.9815559254  -0.0167760363  -1.6793037299
C    0.9516215526  -0.7803500179  -1.6187889567
O    2.0918464752   3.8837562501  -1.8380038656
C    2.5601915596   2.6059647371  -1.7824096731
N    3.8254176302   2.4239522299  -1.7586563009
C    4.4544345653   3.7641725630  -1.8791980993
C    3.2647288098   4.7250884845  -1.6555411209
H    3.2119830475   5.5450816659  -2.3768523083
H    3.2342219053   5.1218768140  -0.6332468823
C    5.5404471946   3.9563443512  -0.8285568484
H    5.9244177187   4.9825549417  -0.8695113884
H    5.1457782995   3.7747159141   0.1764543828
H    6.3756493456   3.2715028223  -1.0053913061
C    5.0295922780   3.8952631977  -3.2912151383
H    5.7723693015   3.1113495287  -3.4741913080
H    4.2370933273   3.8030868554  -4.0426185240
H    5.5156629858   4.8697845218  -3.4161099051
C   -2.2319608376   1.3350331396  -1.6880765583
O   -2.5192211318   2.5341953485  -1.6502024549
N   -3.1701678908   0.3539372358  -1.7023258022
H   -2.9063304696  -0.6238762479  -1.7467963408
C   -4.5883433391   0.6442645263  -1.7138769688
H   -4.7043617818   1.7315844744  -1.7539193123
C   -5.2756107770  -0.0024832705  -2.9250051001
H   -6.3415609737   0.2416380045  -2.9374399968
H   -5.1634631143  -1.0917539258  -2.8950625300
H   -4.8175118429   0.3731033903  -3.8444897903
C   -5.2513862832   0.1370463160  -0.4400160741
O   -4.8203311627  -0.7518582881   0.2700464213
O   -6.4183708206   0.7499224455  -0.2359847367
C   -7.1646201613   0.3180983665   0.9293699100
H   -6.5763300803   0.4844663600   1.8360139694
H   -8.0673121343   0.9292006953   0.9392082955
H   -7.4230871330  -0.7410314619   0.8421450290
C    1.2514334516  -2.2320726926  -1.3828734634
O    0.4273123677  -3.1042179725  -1.6711297867
N    2.4432356397  -2.4955359300  -0.7922168093
H    3.0496838112  -1.7326452958  -0.5054186857
C    2.7579193426  -3.8010479837  -0.2470545038
H    2.0231412423  -4.5139307437  -0.6308759078
C    4.1764095032  -4.2413832761  -0.6241329926
H    4.9152826301  -3.5272856110  -0.2462532455
H    4.2643384852  -4.2956269697  -1.7131867051
H    4.3934736220  -5.2284549448  -0.2046828281
C    2.6472027397  -3.7489784704   1.2750862917
O    2.9075628474  -2.7703180526   1.9515845144
O    2.2943587612  -4.9310413334   1.7762053126
C    2.1743621393  -4.9938044427   3.2203140516
H    3.1439378519  -4.8051078445   3.6898158347
H    1.4401100235  -4.2607046316   3.5633910655
H    1.8362644678  -6.0072212014   3.4378398118
C    0.3988087571  -0.4461015038   1.6788894345
H    1.1079104044  -1.2660608662   1.6340171938
C   -0.9539308781  -0.7870936049   1.6288665088
C   -1.9235801239   0.2088156724   1.6923379137
H   -2.9839058403  -0.0229948061   1.6808085758
C   -1.5351937129   1.5504750759   1.7658904784
C   -0.1816115118   1.8858396121   1.7702656349
H    0.1330001524   2.9228101070   1.7898630253
C    0.7931864057   0.8868508722   1.7392430667
O   -2.0909357548   3.8778662168   1.8278281057
C   -2.5614102393   2.6005392112   1.7816514309
N   -3.8268264441   2.4202859222   1.7586255525
C   -4.4538826051   3.7625068765   1.8665960193
C   -3.2619378316   4.7198723393   1.6389199776
H   -3.2088629603   5.5437833364   2.3558124051
H   -3.2294827987   5.1114941499   0.6147744611
C   -5.5359479296   3.9487890736   0.8107899085
H   -6.3732479600   3.2671300128   0.9897787681
H   -5.9177116355   4.9761535872   0.8428195538
H   -5.1379217999   3.7588880866  -0.1913898641
C   -5.0337399802   3.9056323911   3.2754760791
H   -5.7786350283   3.1244099747   3.4614926644
H   -4.2441446678   3.8176381516   4.0304325116
H   -5.5184424585   4.8819693735   3.3912684309
C   -1.2536818073  -2.2383256326   1.3898797651
O   -0.4325255334  -3.1117606305   1.6825792816
N   -2.4416564566  -2.4993019448   0.7904570102
H   -3.0459599535  -1.7352615970   0.5022235138
C   -2.7553096533  -3.8035084340   0.2417015171
H   -2.0195070212  -4.5166358990   0.6230989337
C   -4.1731509494  -4.2466604823   0.6181951094
H   -4.3893633698  -5.2327807546   0.1960454312
H   -4.9129594088  -3.5322520643   0.2427311983
H   -4.2604569537  -4.3040647951   1.7071375660
C   -2.6454667437  -3.7467072428  -1.2802860220
O   -2.9075197047  -2.7664941162  -1.9538445123
O   -2.2916092854  -4.9269969035  -1.7849854439
C   -2.1721972460  -4.9854894579  -3.2292573978
H   -1.4384729765  -4.2510061871  -3.5705378451
H   -1.8336352244  -5.9980747181  -3.4499136638
H   -3.1420252596  -4.7959068406  -3.6978785252
C    2.2294296735   1.3285964694   1.7100991022
O    2.5157816900   2.5284244342   1.6895037669
N    3.1685424919   0.3483664193   1.7082942570
H    2.9060390109  -0.6302937650   1.7418212563
C    4.5862804981   0.6410221869   1.7216322039
H    4.7001893524   1.7284756611   1.7639221616
C    5.2743019523  -0.0063515091   2.9321007752
H    5.1642576976  -1.0957759933   2.9004119148
H    4.8147768083   0.3669343129   3.8518150110
H    6.3397444593   0.2399455901   2.9456677777
C    5.2506386379   0.1377545353   0.4470659969
O    4.8209147681  -0.7494458121  -0.2659780569
O    6.4172809410   0.7521880353   0.2456172805
C    7.1657798733   0.3226359365  -0.9191712705
H    8.0672213989   0.9355918943  -0.9275397101
H    7.4263326713  -0.7360045549  -0.8321966644
H    6.5782281385   0.4881061862  -1.8264170897
  116
G(CENSO)=       -3013.53458404  G(xTB)=       -3012.72144178        !CONF11
C   -0.2436404950  -1.4932343312  -1.7677291134
H   -0.4152049805  -2.5624429665  -1.8408270390
C   -1.3087827250  -0.5992818577  -1.7215434120
C   -1.0719901036   0.7664183481  -1.5866094940
H   -1.9086100749   1.4555819036  -1.5217023426
C    0.2376957987   1.2350441043  -1.4941753764
C    1.3088486165   0.3433356800  -1.5858488893
H    2.3132286944   0.7421123541  -1.4955414918
C    1.0707349291  -1.0243308452  -1.7130950558
O    1.7305112001   3.1090619980  -1.5076900955
C    0.4868610899   2.6509364681  -1.2010403506
N   -0.3463159298   3.4610019234  -0.6678030248
C    0.3169373006   4.7900833858  -0.6079884442
C    1.7863649046   4.4640260047  -0.9725160167
H    2.4420710452   4.4454002194  -0.0953235224
H    2.2004750599   5.1167382296  -1.7462286362
C   -0.3405330032   5.6961587904  -1.6503651309
H   -0.2282421995   5.2747925844  -2.6558259783
H   -1.4098022695   5.8068424307  -1.4403122303
H    0.1200169098   6.6907619204  -1.6354637894
C    0.2079048532   5.3892082043   0.7889102082
H    0.7624176142   6.3338789012   0.8340875255
H   -0.8365943738   5.5956564354   1.0415221909
H    0.6282112179   4.7077640014   1.5351773912
C   -2.7329849212  -1.0496365581  -1.7783840385
O   -3.5673599058  -0.4454264531  -2.4575811850
N   -3.0513542092  -2.1265912226  -1.0232493662
H   -2.3792547251  -2.5033729901  -0.3512652716
C   -4.4508353322  -2.4839322937  -0.8830509095
H   -4.8694774534  -2.7339777032  -1.8656189915
C   -4.6076236626  -3.6717052798   0.0648798503
H   -4.2200117010  -3.4289365193   1.0597658510
H   -4.0659461903  -4.5379673913  -0.3263369510
H   -5.6639385847  -3.9385979318   0.1565477420
C   -5.2467123936  -1.2982323632  -0.3285682168
O   -4.8083168617  -0.4499872927   0.4156744948
O   -6.5276131510  -1.3736714465  -0.7226643756
C   -7.4167739390  -0.3844004229  -0.1462562115
H   -7.0621954369   0.6264464804  -0.3634805501
H   -8.3877640831  -0.5615222733  -0.6103126296
H   -7.4814332827  -0.5232316459   0.9372096833
C    2.1547560289  -2.0537444817  -1.6548382004
O    1.8809579259  -3.2497767233  -1.5098385936
N    3.4422358250  -1.6338582482  -1.7547993864
H    3.6846379736  -0.6508206237  -1.6933476488
C    4.5043443408  -2.5894054979  -1.5029460138
H    4.2997036509  -3.5048024637  -2.0672512627
C    5.8593609688  -2.0177086064  -1.9153059230
H    6.6473387729  -2.7546749753  -1.7363685760
H    6.0936016365  -1.1086313086  -1.3532693525
H    5.8459982948  -1.7750594683  -2.9821865019
C    4.5303648421  -2.9493714724  -0.0183935302
O    4.2764690823  -2.1720652340   0.8830919416
O    4.9179602064  -4.2108474662   0.1727362932
C    5.0304282471  -4.6349891492   1.5560829783
H    5.7990054200  -4.0500730155   2.0688186937
H    4.0701567765  -4.5159959347   2.0652276832
H    5.3150836346  -5.6864039453   1.5135217521
C    0.0289515005   1.3309448250   1.9743361171
H    0.0536117794   2.4130948101   2.0480560428
C   -1.1757902991   0.6372664442   2.0382491977
C   -1.1857861158  -0.7500220783   1.9231039987
H   -2.1277044134  -1.2884865667   1.9628671383
C    0.0129471147  -1.4375371728   1.7361915025
C    1.2255069581  -0.7448444319   1.7011998538
H    2.1356081101  -1.3185425457   1.5558107151
C    1.2351709301   0.6454286261   1.8089199080
O    1.1262368309  -3.5581362605   1.7863354442
C   -0.0072167575  -2.8808430235   1.4744063400
N   -0.9809794091  -3.5265293262   0.9543749245
C   -0.5731158704  -4.9536999337   0.8860210245
C    0.9290119672  -4.9063192576   1.2688140360
H    1.5900643287  -5.0281111556   0.4036995728
H    1.1999463494  -5.6130851591   2.0581804541
C   -1.3924256964  -5.7432456625   1.9080538764
H   -2.4611288196  -5.6773809702   1.6780370118
H   -1.1007911060  -6.7997477881   1.8931346730
H   -1.2310935430  -5.3521180395   2.9189718855
C   -0.7783387889  -5.4968970778  -0.5235283014
H   -1.8388822865  -5.4742842855  -0.7957233239
H   -0.2119131750  -4.9050564692  -1.2491770533
H   -0.4341854993  -6.5362369952  -0.5809012676
C   -2.4910073697   1.3330262524   2.2231686090
O   -3.3300705501   0.8915747500   3.0081330136
N   -2.6642569331   2.4473420165   1.4675013127
H   -1.9586503126   2.7049257776   0.7779016359
C   -3.9185822192   3.1778873128   1.4756148510
H   -4.4814615645   2.8566676875   2.3565370160
C   -3.6840630921   4.6910738997   1.5284175321
H   -3.1287829898   5.0298758150   0.6475081184
H   -3.1154415325   4.9456521194   2.4276983459
H   -4.6423448371   5.2184719882   1.5584719049
C   -4.8057972964   2.8783338121   0.2689354821
O   -6.0171980239   2.9357222062   0.3071212189
O   -4.0960970342   2.6484263532  -0.8419376555
C   -4.8687559260   2.4486865817  -2.0513147612
H   -4.1371236123   2.3382780808  -2.8506661691
H   -5.4702767631   1.5407069290  -1.9681248243
H   -5.5121376114   3.3149766453  -2.2311903460
C    2.4665387121   1.4851496776   1.6463921993
O    2.4186693171   2.7088404056   1.8031729829
N    3.6180012914   0.8500086413   1.3036888340
H    3.6307769943  -0.1364430579   1.0664598448
C    4.8172662666   1.6129382264   1.0055982243
H    4.7888812831   2.5357410891   1.5906832002
C    6.0728856770   0.8093857263   1.3393372413
H    6.9682734384   1.3916909904   1.1004022002
H    6.1010220450  -0.1253107345   0.7713321258
H    6.0835453568   0.5723916791   2.4072683825
C    4.8431650182   1.9827052867  -0.4772516208
O    4.6187445326   1.1998348859  -1.3832147135
O    5.1860157017   3.2567823077  -0.6657051966
C    5.2896572991   3.6891680728  -2.0480168778
H    4.3657794363   3.4649808229  -2.5865088685
H    5.4596705291   4.7649570627  -2.0015993735
H    6.1329308853   3.1891871227  -2.5328828330
  116
G(CENSO)=       -3013.53448964  G(xTB)=       -3012.72260251        !CONF12
C    1.2994756101  -1.0304619254  -0.8914428699
H    1.7967561404  -1.9297661487  -0.5384121785
C   -0.0426466120  -1.0432150477  -1.2860679635
C   -0.6406210561   0.1356054976  -1.7220427327
H   -1.6890179773   0.1225525434  -2.0036160701
C    0.0975298067   1.3159159039  -1.8049838025
C    1.4501494748   1.3170839390  -1.4594448289
H    2.0387367137   2.2264721434  -1.5265966744
C    2.0383085444   0.1491452592  -0.9788177286
O    0.2431844278   3.5776431779  -2.5758931296
C   -0.5743219501   2.5538051524  -2.2153292694
N   -1.8394543024   2.7449344122  -2.2622580369
C   -2.0569201363   4.1064357429  -2.8150333929
C   -0.6357510149   4.7177405616  -2.7982920570
H   -0.4895133859   5.4203711982  -1.9699940190
H   -0.3464753138   5.1884826561  -3.7417245585
C   -2.5957572001   3.9701105128  -4.2401728563
H   -2.7584067401   4.9620223599  -4.6775736220
H   -1.8854057970   3.4249955538  -4.8721772673
H   -3.5492114736   3.4317772399  -4.2396688039
C   -3.0250921253   4.8911205682  -1.9385080361
H   -4.0192762195   4.4329781646  -1.9612166115
H   -2.6738155448   4.9228267423  -0.9018426495
H   -3.1180571587   5.9199063598  -2.3052399971
C   -0.9177479903  -2.2599455521  -1.2587014684
O   -2.0550032109  -2.2305629612  -1.7384936246
N   -0.4132909071  -3.3963421741  -0.7166552206
H    0.4085430656  -3.3826480844  -0.1179802186
C   -1.2710504492  -4.5632230271  -0.6554026692
H   -1.7327163828  -4.7112387936  -1.6377709489
C   -0.4721661583  -5.8091945175  -0.2765558957
H    0.3091695217  -5.9831164831  -1.0225380383
H   -1.1300232279  -6.6822903945  -0.2512815546
H    0.0025579116  -5.6984609936   0.7022575739
C   -2.4060509556  -4.3392718384   0.3437330583
O   -2.3288932424  -3.6604249937   1.3516641608
O   -3.4942416734  -5.0266669950  -0.0031344146
C   -4.6253444129  -4.9194788833   0.9001475646
H   -4.9461478072  -3.8769032429   0.9758962882
H   -5.4098721736  -5.5304089714   0.4534184525
H   -4.3575492801  -5.3012220511   1.8891409277
C    3.4789409327   0.1942392030  -0.5695004863
O    4.3475428836   0.6748951752  -1.3025110911
N    3.7538232128  -0.3112694830   0.6525862801
H    3.0066290097  -0.6088794793   1.2760629737
C    5.1185907307  -0.3261225850   1.1400575099
H    5.5545158548   0.6775533848   1.0549330022
C    5.1568791985  -0.7852490285   2.5972261658
H    4.5712168136  -0.1025970147   3.2196512330
H    6.1884633169  -0.7887169524   2.9596025606
H    4.7437799768  -1.7942347913   2.7004721976
C    5.9682701264  -1.2727522810   0.2947097550
O    5.5692962778  -2.2906863436  -0.2281387777
O    7.2425775295  -0.8564544402   0.2638344458
C    8.1675192296  -1.7210185771  -0.4391525511
H    9.1420059712  -1.2404609647  -0.3467798717
H    8.1855380213  -2.7135205138   0.0200653827
H    7.8817117375  -1.8041540057  -1.4913832588
C   -1.6118023136  -0.2161575804   1.6675797606
H   -2.1253004297  -1.1712440219   1.7306561864
C   -2.3200355121   0.8630731095   1.1419059242
C   -1.7225076659   2.1202101701   1.0530006474
H   -2.2802924879   2.9702488002   0.6754658727
C   -0.3931656563   2.2848498138   1.4427044804
C    0.3281645722   1.1923788017   1.9204115666
H    1.3692427344   1.3116658862   2.1986352842
C   -0.2761701922  -0.0563068963   2.0459894559
O   -0.4947617642   4.6104215539   0.8489697514
C    0.2809762988   3.5796861315   1.2956143317
N    1.5161677250   3.8077292671   1.5255915592
C    1.7748018254   5.2204938640   1.1548558893
C    0.3508517140   5.7922573714   0.9628954817
H    0.2300784128   6.3892967572   0.0551172446
H    0.0067578879   6.3648524870   1.8331220067
C    2.5324608241   5.9318734514   2.2688864135
H    3.5258638795   5.4901817599   2.3990039829
H    2.6579363212   6.9933112809   2.0254979308
H    1.9906966940   5.8549273902   3.2174135619
C    2.5701835839   5.2357576082  -0.1522076560
H    1.9914383334   4.7759531684  -0.9612043798
H    2.8111712971   6.2660008290  -0.4388609716
H    3.5059406622   4.6788234828  -0.0362639064
C   -3.7036594384   0.6103629191   0.6244055037
O   -4.4457105360  -0.2281376653   1.1406304259
N   -4.0419082518   1.3590288607  -0.4543292672
H   -3.3090864942   1.8737167809  -0.9465716978
C   -5.3102522930   1.1730574538  -1.1494581646
H   -5.7216483846   0.2141059824  -0.8043275504
C   -6.3034672772   2.2891465810  -0.8586888009
H   -6.4861557379   2.3390986236   0.2189165590
H   -7.2531673932   2.0964612737  -1.3661128768
H   -5.9215211992   3.2565364280  -1.1973008700
C   -5.0343258245   1.0262081175  -2.6445978247
O   -5.5446733885   1.6987071550  -3.5154196502
O   -4.1605307681   0.0369773522  -2.8643140083
C   -3.7621314631  -0.1777845770  -4.2367701113
H   -3.2695984805   0.7160306239  -4.6314367686
H   -3.0644047212  -1.0151361340  -4.2041444559
H   -4.6312631592  -0.4252433910  -4.8530837113
C    0.5910059926  -1.1626725242   2.5584101652
O    1.7844848887  -0.9560176910   2.8336304077
N    0.0477584961  -2.3829670777   2.7510112141
H   -0.8402171761  -2.6501029288   2.3354434490
C    0.8830637828  -3.4309579899   3.3082205497
H    1.3674557626  -3.0490423753   4.2143791593
C    0.0445575300  -4.6584798687   3.6595293237
H    0.6811650503  -5.4343322809   4.0931527485
H   -0.4563341122  -5.0648887487   2.7767573034
H   -0.7172062468  -4.3825805902   4.3949558999
C    1.9980916559  -3.8123055602   2.3362403263
O    1.9205386019  -3.7613628413   1.1224075243
O    3.0655379219  -4.2683385195   2.9905548137
C    4.1611639276  -4.7433490445   2.1625553077
H    3.8506217685  -5.6353265595   1.6107710631
H    4.4768645996  -3.9651859372   1.4630357134
H    4.9637715503  -4.9861300758   2.8593744964
  116
G(CENSO)=       -3013.53442551  G(xTB)=       -3012.72130414        !CONF13
C   -0.1562965287  -1.4390064225  -1.4687148217
H   -0.2630457029  -2.5178485355  -1.5190108545
C   -1.2888964874  -0.6686126295  -1.1951142097
C   -1.1709965167   0.7159866807  -1.1072667395
H   -2.0232682835   1.3527281620  -0.8920310190
C    0.0675235844   1.3291282542  -1.3115297569
C    1.1896463235   0.5589017861  -1.6102943796
H    2.1611348931   1.0230163870  -1.7377761609
C    1.0790095865  -0.8293437618  -1.6619986509
O    1.2965293465   3.3505601165  -1.6585031143
C    0.2019075166   2.7755635195  -1.1053303308
N   -0.5951467995   3.5106135065  -0.4254738507
C   -0.0532773571   4.8923317672  -0.4392607904
C    1.2510905588   4.7556241043  -1.2715059274
H    2.1547958455   4.9706260319  -0.6922397747
H    1.2460438423   5.3535224814  -2.1881351023
C   -1.0665005794   5.8202146417  -1.1054552166
H   -0.6732218996   6.8421408195  -1.1519964287
H   -1.2871981558   5.4857708593  -2.1251563138
H   -2.0024403330   5.8363980282  -0.5366097241
C    0.2463161051   5.3355230730   0.9914350086
H    0.6727984042   6.3453274674   0.9889332370
H   -0.6683732951   5.3538321099   1.5932148895
H    0.9643652725   4.6565658429   1.4639676631
C   -2.5689072429  -1.4082385666  -0.9518521319
O   -2.6842100583  -2.6015654453  -1.2513653767
N   -3.5826174779  -0.7327319177  -0.3640961774
H   -3.4995381364   0.2416738592  -0.1098273035
C   -4.8398608109  -1.4065434914  -0.1019393879
H   -4.6570383822  -2.3016477050   0.5065117814
C   -5.8016076869  -0.4699974803   0.6276068007
H   -6.0527633387   0.3960117629   0.0055567090
H   -5.3452092800  -0.1188978631   1.5590210470
H   -6.7243661236  -1.0029295836   0.8723960866
C   -5.4771045739  -1.8541120812  -1.4164749748
O   -5.4122802214  -1.2447009544  -2.4614771135
O   -6.1823341996  -2.9798172443  -1.2374660790
C   -6.9063198311  -3.4549574675  -2.3987286157
H   -6.2095194569  -3.6851463748  -3.2093607008
H   -7.4210816696  -4.3585737560  -2.0707599943
H   -7.6275676037  -2.7032755201  -2.7315431708
C    2.3390262945  -1.6165350745  -1.8335336569
O    3.2570144121  -1.2290120044  -2.5618023648
N    2.4139496622  -2.7480798021  -1.0943664362
H    1.7344484688  -2.9211085666  -0.3483347374
C    3.6561027288  -3.5016457026  -1.0534236297
H    3.5735515527  -4.1829809068  -0.1931931347
C    3.8843864799  -4.3315646040  -2.3146506891
H    3.0072114677  -4.9617238945  -2.4897699363
H    4.7573432414  -4.9785550390  -2.2005539458
H    4.0334929419  -3.6888120369  -3.1853999128
C    4.8070031224  -2.5625505777  -0.6767348325
O    4.7022596179  -1.6482609810   0.1197391555
O    5.9567002229  -2.9227570638  -1.2476529843
C    7.1257331530  -2.1541907123  -0.8640010706
H    7.3236369393  -2.2786286718   0.2045106524
H    7.9460028426  -2.5656981759  -1.4528695812
H    6.9781641711  -1.0957910046  -1.0915198333
C   -0.0586467355   1.4011209929   2.1855548953
H    0.0230361244   2.4806010038   2.2613574862
C   -1.2877054299   0.7614412180   2.3100040117
C   -1.3567333953  -0.6291037804   2.2490748589
H   -2.3182056457  -1.1201710259   2.3497139803
C   -0.2048982261  -1.3692557854   1.9900952749
C    1.0288178788  -0.7238392242   1.8504853382
H    1.9091589593  -1.3354613182   1.6754343549
C    1.1071802947   0.6616921417   1.9626479507
O   -1.4557714188  -3.4051423421   2.1502873866
C   -0.2990245636  -2.8144222501   1.7610011933
N    0.5930590573  -3.5437878548   1.2018250997
C    0.0864817687  -4.9407656694   1.2120110239
C   -1.3948122955  -4.7618142733   1.6178475636
H   -1.7250401738  -5.4476808975   2.4020648555
H   -2.0773346371  -4.8114490451   0.7610704287
C    0.2295969955  -5.5714785616  -0.1676597682
H   -0.2121566902  -6.5743775664  -0.1712874790
H   -0.2782815296  -4.9688840257  -0.9281128302
H    1.2862647792  -5.6645732919  -0.4412523287
C    0.8691806683  -5.7298265314   2.2633103985
H    0.5225211569  -6.7690204190   2.2927364970
H    1.9384399196  -5.7283517883   2.0268907149
H    0.7340677630  -5.2896432310   3.2577118314
C   -2.5813884531   1.5086656323   2.4210189508
O   -3.5295122182   1.0578445307   3.0700081824
N   -2.6311702191   2.6643462762   1.7150214974
H   -1.8655343907   2.9055670251   1.0778682508
C   -3.8527900394   3.4459879282   1.6098033074
H   -4.6428884532   2.8556364904   2.0977344718
C   -3.7412217977   4.8047714226   2.2904264365
H   -4.7026326655   5.3242571098   2.2644798191
H   -2.9980476770   5.4349148863   1.7928735238
H   -3.4449177157   4.6635461445   3.3338159054
C   -4.2798430718   3.5870065803   0.1502368024
O   -4.7197178691   4.6012387185  -0.3421780388
O   -4.1577885024   2.4250270911  -0.5201838208
C   -4.5765581696   2.4488729883  -1.9095433395
H   -4.4162282687   1.4353615401  -2.2808649068
H   -5.6342688213   2.7165713407  -1.9800491798
H   -3.9711880803   3.1661056807  -2.4707097937
C    2.3880114117   1.4395796629   1.8521064000
O    2.4439621593   2.6020868230   2.2684905664
N    3.4439909786   0.8156791536   1.2823333443
H    3.3734506506  -0.1272947457   0.9197526166
C    4.7608232600   1.4325385018   1.2480620883
H    4.6045390267   2.5026247928   1.4490480424
C    5.6873565735   0.8530554457   2.3128406380
H    6.6496098819   1.3708758963   2.3052836836
H    5.8610201283  -0.2124809345   2.1355395054
H    5.2279861660   0.9802087309   3.2976700616
C    5.3893769005   1.3746175179  -0.1390119304
O    6.5843087470   1.2934826396  -0.3327249963
O    4.4804075740   1.5085173114  -1.1126480255
C    5.0056784960   1.5295169295  -2.4614428091
H    5.5124181648   0.5881974354  -2.6866837240
H    4.1391899594   1.6534136764  -3.1109749865
H    5.6983254568   2.3676516233  -2.5823120690
  116
G(CENSO)=       -3013.53436998  G(xTB)=       -3012.72155920        !CONF14
C   -0.1641068674  -1.4000295629  -1.4651958298
H   -0.2756504348  -2.4792692283  -1.4926064820
C   -1.2830481029  -0.6262290553  -1.1492568112
C   -1.1578148213   0.7579970438  -1.0716435628
H   -1.9926733347   1.3965224082  -0.8011651567
C    0.0745593842   1.3656349886  -1.3223766402
C    1.1814465410   0.5927531078  -1.6674322777
H    2.1502889030   1.0529784427  -1.8243114798
C    1.0639052728  -0.7953896788  -1.7143068072
O    1.2928440724   3.3961941111  -1.6775240279
C    0.2248856316   2.8052313868  -1.0867947331
N   -0.5353921175   3.5215410295  -0.3471565870
C   -0.0090536324   4.9086356012  -0.3802497717
C    1.3162659440   4.7639162260  -1.1738645295
H    2.2041308498   4.8698255693  -0.5402727168
H    1.3901314057   5.4374088262  -2.0324496422
C   -1.0187254412   5.7952240772  -1.1092288180
H   -1.9823659648   5.7858358458  -0.5874352037
H   -0.6589074368   6.8295797890  -1.1515551781
H   -1.1776523422   5.4389049296  -2.1332363349
C    0.2455951466   5.4048698985   1.0401351201
H    0.9384172280   4.7366212737   1.5626014713
H    0.6844150210   6.4091143094   1.0143181770
H   -0.6884756363   5.4567127124   1.6092732495
C   -2.5354332272  -1.3646033065  -0.7858799565
O   -2.5747403814  -2.6007950835  -0.8164785794
N   -3.6024609320  -0.6428451809  -0.3797494491
H   -3.6139169983   0.3705700660  -0.3998505916
C   -4.8029652437  -1.3338248671   0.0571946759
H   -4.5597181729  -1.9883949096   0.9047599846
C   -5.8711161062  -0.3247793694   0.4761954262
H   -6.1563957647   0.3158669628  -0.3646830683
H   -5.4893163233   0.2994313604   1.2906889096
H   -6.7586200401  -0.8553129002   0.8318770253
C   -5.3761350867  -2.2608123800  -1.0115974018
O   -5.9683897348  -3.2862046083  -0.7504983729
O   -5.2289390845  -1.7680926155  -2.2492073423
C   -5.7795107649  -2.5806137765  -3.3119514293
H   -6.8600374400  -2.6944945000  -3.1857939534
H   -5.5583544443  -2.0420651466  -4.2341354737
H   -5.3021071210  -3.5646174852  -3.3216409244
C    2.3160883761  -1.5871367875  -1.9173872412
O    3.2278684785  -1.1926114255  -2.6500944438
N    2.3962012083  -2.7312278442  -1.1970063039
H    1.7271356429  -2.9154461896  -0.4442718613
C    3.6391045016  -3.4840999808  -1.1770679176
H    3.5613221396  -4.1812792442  -0.3290554843
C    3.8625495632  -4.2914941211  -2.4536437424
H    4.7353400643  -4.9411881629  -2.3540216824
H    4.0089485281  -3.6338437231  -3.3136016838
H    2.9843369637  -4.9179872622  -2.6365185573
C    4.7909299639  -2.5511684084  -0.7883571789
O    4.6888507690  -1.6507075070   0.0241448875
O    5.9392333542  -2.9003591812  -1.3691804152
C    7.1081637222  -2.1367762124  -0.9755386607
H    7.3057245931  -2.2742502022   0.0914094333
H    7.9286876634  -2.5407712121  -1.5692098819
H    6.9604767130  -1.0755751883  -1.1898409662
C   -0.0794762118   1.3125105416   2.1569046936
H   -0.0157451333   2.3931865030   2.2318646440
C   -1.2956080172   0.6492215894   2.2887601015
C   -1.3362607566  -0.7430909931   2.2339380263
H   -2.2873403740  -1.2536556219   2.3382304085
C   -0.1706170711  -1.4602464210   1.9738066529
C    1.0479035315  -0.7905474894   1.8183217022
H    1.9386582883  -1.3849170528   1.6362892956
C    1.0990112668   0.5965820734   1.9253697250
O   -1.3401378934  -3.5358977424   2.2208884648
C   -0.2361231837  -2.9078474295   1.7510365006
N    0.6380072425  -3.6053660062   1.1261871120
C    0.1709324178  -5.0161023230   1.1560299219
C   -1.2857866358  -4.8790768046   1.6553595301
H   -1.5533093550  -5.5886123021   2.4423151624
H   -2.0172743256  -4.9223798023   0.8400664391
C    0.2430744319  -5.6293369090  -0.2368701468
H   -0.3210078987  -5.0276288797  -0.9572580711
H    1.2830805473  -5.6973775069  -0.5745975628
H   -0.1785421175  -6.6408732305  -0.2268419862
C    1.0387304310  -5.7931479222   2.1478189162
H    2.0911055631  -5.7592355820   1.8465281536
H    0.9535336134  -5.3672381118   3.1539598710
H    0.7237856212  -6.8421275183   2.1865525068
C   -2.6031928478   1.3705285200   2.4003680029
O   -3.5591174606   0.8770661780   3.0047464911
N   -2.6534133601   2.5666688657   1.7617251932
H   -1.8914665690   2.8406210536   1.1357392442
C   -3.8812752703   3.3302564010   1.6740544533
H   -4.6246791609   2.8066385374   2.2934921941
C   -3.7076585343   4.7572421015   2.1955766933
H   -3.0402400439   5.3344928602   1.5485641157
H   -3.2772519332   4.7205872035   3.2002888851
H   -4.6696305137   5.2719197369   2.2470466274
C   -4.4229141369   3.2595492209   0.2478861143
O   -4.1375510292   2.3959395466  -0.5610764075
O   -5.2848614622   4.2462806778  -0.0045294022
C   -5.8994581893   4.2292663700  -1.3190081995
H   -5.1333784935   4.3146712906  -2.0941472195
H   -6.4697371045   3.3069974447  -1.4581929560
H   -6.5615774267   5.0951338384  -1.3378288244
C    2.3645368358   1.3977582319   1.8068414552
O    2.4062776236   2.5573800216   2.2329191719
N    3.4244300768   0.7950331005   1.2211270426
H    3.3631604251  -0.1459759242   0.8515992022
C    4.7356152664   1.4241078823   1.1935809786
H    4.5700585985   2.4908587973   1.4046158804
C    5.6658662196   0.8414118018   2.2534773543
H    6.6236441925   1.3675486166   2.2531719718
H    5.8491315566  -0.2205223060   2.0643972649
H    5.2040407814   0.9531086986   3.2390133521
C    5.3669083852   1.3835518091  -0.1930384644
O    6.5621956425   1.3046951919  -0.3856703246
O    4.4597759198   1.5289460782  -1.1665969974
C    4.9872514918   1.5621894289  -2.5142155878
H    5.4911135752   0.6213930627  -2.7481117300
H    4.1222724148   1.6954296382  -3.1639092631
H    5.6829135301   2.3991361045  -2.6256376930
  116
G(CENSO)=       -3013.53435763  G(xTB)=       -3012.72146248        !CONF15
C    1.3488929103  -0.8339336534  -0.8536178338
H    1.8048199912  -1.7491317342  -0.4857342108
C    0.0157175938  -0.7967405617  -1.2760671456
C   -0.5275466364   0.4039446185  -1.7168704628
H   -1.5655115570   0.4263221850  -2.0298070149
C    0.2452129808   1.5621813372  -1.7640322185
C    1.5884355672   1.5168720541  -1.3897450819
H    2.2066415780   2.4083048106  -1.4261473858
C    2.1279028180   0.3218830689  -0.9143046229
O    0.4218309243   3.8429713522  -2.4893537807
C   -0.4046081705   2.8188015697  -2.1488297606
N   -1.6675740862   3.0204062041  -2.1804911695
C   -1.8777678964   4.3947998295  -2.6991797490
C   -0.4500969665   4.9939408493  -2.6846550751
H   -0.2899676566   5.6822527165  -1.8466488221
H   -0.1651548595   5.4783952499  -3.6225906528
C   -2.4310734023   4.2902203388  -4.1214934145
H   -1.7296846276   3.7546059611  -4.7710614160
H   -3.3826866773   3.7484712349  -4.1224855108
H   -2.5990763112   5.2899771317  -4.5383281799
C   -2.8291158786   5.1697921024  -1.7948780908
H   -3.8227900806   4.7098728105  -1.7985557884
H   -2.4549351751   5.1906812388  -0.7663616155
H   -2.9305492579   6.2021667777  -2.1494104360
C   -0.9208639883  -1.9651872220  -1.2628408068
O   -2.1027436230  -1.8283303422  -1.6006533641
N   -0.4427606047  -3.1799997255  -0.9032405541
H    0.4300488643  -3.2865718735  -0.3946888941
C   -1.3644234055  -4.3015040624  -0.9247543461
H   -1.8066750822  -4.3758524597  -1.9249322498
C   -0.6421013564  -5.6024519491  -0.5877599196
H    0.1530998376  -5.7825934093  -1.3176349769
H   -1.3440185498  -6.4403489078  -0.6257078198
H   -0.1966331908  -5.5631343519   0.4099618867
C   -2.5103220056  -4.0584691500   0.0565654574
O   -2.3835385771  -3.5655480175   1.1632649877
O   -3.6679793807  -4.5078687718  -0.4274541792
C   -4.8271953950  -4.3168220479   0.4239904357
H   -5.6632651015  -4.7543948138  -0.1217356364
H   -4.6860798619  -4.8280591989   1.3801112543
H   -4.9927008519  -3.2487407309   0.5913324787
C    3.5590305619   0.3140416284  -0.4725241099
O    4.4524523475   0.8212067259  -1.1565292879
N    3.7992673722  -0.2732394786   0.7202206545
H    3.0331631078  -0.5847004472   1.3136670441
C    5.1540458067  -0.3488456297   1.2297837940
H    5.6083074658   0.6503448327   1.2313771609
C    5.1564406735  -0.9225654358   2.6463717084
H    4.5723115217  -0.2797034207   3.3111855969
H    6.1807039890  -0.9761901940   3.0254589820
H    4.7222086761  -1.9278029097   2.6603926150
C    6.0030654979  -1.2429480777   0.3287249257
O    5.5993328652  -2.2206595806  -0.2629202560
O    7.2810954622  -0.8373896792   0.3347072129
C    8.2031104755  -1.6600391103  -0.4204041051
H    8.2102420186  -2.6816313060  -0.0299012598
H    7.9228121028  -1.6688339519  -1.4773754381
H    9.1809519445  -1.1952587560  -0.2903468646
C   -1.6204050253  -0.2308181580   1.6184980422
H   -2.1248830092  -1.1918077168   1.6473708364
C   -2.3261473171   0.8510722712   1.0949496621
C   -1.7437430283   2.1163923274   1.0455843354
H   -2.2989711500   2.9636493322   0.6575013087
C   -0.4317570343   2.2898085921   1.4916745852
C    0.2918862456   1.1940106064   1.9587313927
H    1.3233931703   1.3197619648   2.2682175786
C   -0.2961497550  -0.0668527209   2.0296145188
O   -0.5551499461   4.6391393403   1.0036318120
C    0.2243567410   3.6007406186   1.4245035422
N    1.4457794181   3.8393315287   1.7113328157
C    1.6880800588   5.2751469359   1.4302780688
C    0.2609544609   5.8288083075   1.2079301361
H    0.1644472719   6.4675229342   0.3258803298
H   -0.1288217655   6.3521826016   2.0897860448
C    2.3800352576   5.9372336254   2.6157114828
H    3.3767259386   5.5093378104   2.7653923455
H    2.4912639675   7.0132716211   2.4383549791
H    1.7993700357   5.7950291168   3.5331829080
C    2.5405263714   5.3817867688   0.1642720977
H    2.0132300547   4.9520708049  -0.6947315117
H    2.7651778148   6.4320179392  -0.0553543643
H    3.4855369421   4.8439413926   0.2943624029
C   -3.6889353102   0.5739556403   0.5400296891
O   -4.4411342324  -0.2440198730   1.0720041141
N   -4.0024262645   1.2711448972  -0.5844193140
H   -3.2723054082   1.7984170147  -1.0657050976
C   -5.2247864649   0.9897626295  -1.3315850754
H   -5.9299682908   0.5269315290  -0.6363587921
C   -5.8038808181   2.2602598240  -1.9365963150
H   -6.0519886516   2.9715427268  -1.1432073545
H   -6.7160319475   2.0277763179  -2.4960568909
H   -5.0901831910   2.7225864952  -2.6251711357
C   -4.8849089827  -0.0179301654  -2.4346392125
O   -4.2579545612   0.2598011581  -3.4354466463
O   -5.3594059312  -1.2371950894  -2.1513064599
C   -5.0411210382  -2.2747836426  -3.1126613991
H   -5.4658318827  -2.0264444064  -4.0899537473
H   -3.9578562566  -2.3913511204  -3.1891386102
H   -5.5011985218  -3.1827535484  -2.7211146398
C    0.5779094067  -1.1860579581   2.4997707014
O    1.7661373673  -0.9803410163   2.7981582508
N    0.0476484797  -2.4215431754   2.6140701845
H   -0.8453528476  -2.6677331634   2.1964572974
C    0.8822557482  -3.4949606750   3.1198515675
H    1.3829912733  -3.1502145579   4.0319147375
C    0.0370684080  -4.7269805405   3.4390949401
H   -0.7110346355  -4.4702845588   4.1951439791
H    0.6716523083  -5.5244227386   3.8347714518
H   -0.4808440109  -5.0960247862   2.5495880446
C    1.9801679343  -3.8530161187   2.1191683895
O    1.8924801290  -3.7511905188   0.9093998184
O    3.0475506356  -4.3500414098   2.7437276089
C    4.1289292594  -4.8061743032   1.8867226657
H    4.9349428596  -5.0857859897   2.5656357131
H    3.8014827885  -5.6724159164   1.3045613187
H    4.4481806922  -4.0052800678   1.2149564334
  116
G(CENSO)=       -3013.53413710  G(xTB)=       -3012.72103649        !CONF16
C    1.3555589003  -0.8173289963  -0.8693868011
H    1.8136354702  -1.7365745211  -0.5143037806
C    0.0231141418  -0.7779408993  -1.2938232272
C   -0.5224321247   0.4269618722  -1.7198636772
H   -1.5595101408   0.4499460785  -2.0356246813
C    0.2455682167   1.5887925835  -1.7469327785
C    1.5878444151   1.5427449278  -1.3695559886
H    2.2027729805   2.4369947278  -1.3898989498
C    2.1307204738   0.3421093599  -0.9119036543
O    0.4089031478   3.8834872982  -2.4338138908
C   -0.4108771080   2.8473472760  -2.1140096823
N   -1.6752836235   3.0393071855  -2.1484044926
C   -1.8944598531   4.4195775788  -2.6467114045
C   -0.4717778859   5.0300564187  -2.6167689912
H   -0.3210857123   5.7080599808  -1.7687281849
H   -0.1865557089   5.5299531509  -3.5464847195
C   -2.4403553003   4.3326539139  -4.0731661414
H   -2.6138312723   5.3374062436  -4.4755430635
H   -1.7318691269   3.8123769184  -4.7274813820
H   -3.3878450672   3.7839479321  -4.0870479567
C   -2.8571789047   5.1717108435  -1.7352007530
H   -3.8462834684   4.7019892938  -1.7508050815
H   -2.4881339505   5.1801383574  -0.7046804286
H   -2.9672572294   6.2084076784  -2.0741991022
C   -0.9150072853  -1.9451685570  -1.2924495667
O   -2.0964231467  -1.8011279309  -1.6284971970
N   -0.4425267222  -3.1651475493  -0.9414284547
H    0.4290580036  -3.2784850024  -0.4319546813
C   -1.3757281945  -4.2790500634  -0.9609167360
H   -1.8233475354  -4.3464369921  -1.9590311204
C   -0.6649219915  -5.5864367145  -0.6271374379
H    0.1233214720  -5.7767954037  -1.3619476922
H   -1.3762943130  -6.4167652680  -0.6583850455
H   -0.2128682913  -5.5500287044   0.3677223980
C   -2.5119532390  -4.0210997345   0.0284829794
O   -2.3584351551  -3.5749072391   1.1520632590
O   -3.6912446414  -4.3921743320  -0.4663587182
C   -4.8390966467  -4.1479292391   0.3883663561
H   -5.7029069023  -4.4905179421  -0.1815851864
H   -4.7473162861  -4.7149100183   1.3188669836
H   -4.9181158683  -3.0789001332   0.6065539931
C    3.5619588603   0.3319696468  -0.4704150103
O    4.4530680043   0.8542794786  -1.1460667946
N    3.8052868105  -0.2752909745   0.7116931586
H    3.0407824750  -0.5982255226   1.3009421414
C    5.1608491995  -0.3564625589   1.2182276410
H    5.6136773287   0.6432438774   1.2339337243
C    5.1667356264  -0.9508425248   2.6262896895
H    4.5818521002  -0.3193714226   3.3012405121
H    6.1917202776  -1.0071691252   3.0030131576
H    4.7353242691  -1.9574242527   2.6264233511
C    6.0099575091  -1.2358492231   0.3029340538
O    5.6059275851  -2.2024202694  -0.3065545238
O    7.2885170892  -0.8322061427   0.3181898568
C    8.2109423437  -1.6434047800  -0.4487215750
H    7.9321530177  -1.6352319476  -1.5060859616
H    9.1889463501  -1.1815266244  -0.3098718928
H    8.2167624921  -2.6710508817  -0.0744308785
C   -1.6088271227  -0.2778846613   1.6155253711
H   -2.1022889122  -1.2446692984   1.6307167323
C   -2.3243211365   0.8001248073   1.0975180235
C   -1.7574496397   2.0731961713   1.0660113722
H   -2.3196974366   2.9181108147   0.6828661517
C   -0.4507371434   2.2578479636   1.5232325127
C    0.2838621742   1.1658897668   1.9824000459
H    1.3120446477   1.3008246730   2.2990357201
C   -0.2892745046  -0.1025510028   2.0363292466
O   -0.6004998995   4.6118701262   1.0650649043
C    0.1894042319   3.5775854846   1.4766665817
N    1.4061227871   3.8273933160   1.7739018726
C    1.6322702630   5.2695528416   1.5127029854
C    0.1996801806   5.8085814751   1.2902923993
H    0.0999709694   6.4586271310   0.4169379262
H   -0.2010283043   6.3145822557   2.1773714407
C    2.3103467510   5.9248467268   2.7098521453
H    3.3117430380   5.5077663224   2.8586030544
H    2.4085976786   7.0044392555   2.5469683919
H    1.7274318535   5.7634795245   3.6227190825
C    2.4896041465   5.4026323649   0.2524737235
H    1.9726543234   4.9761438574  -0.6143620553
H    2.7013990860   6.4582991389   0.0465126254
H    3.4410626090   4.8759391379   0.3811699524
C   -3.6765160649   0.5071815597   0.5249653411
O   -4.4146298075  -0.3400703456   1.0310435284
N   -3.9969385145   1.2233274856  -0.5853111734
H   -3.2745543487   1.7753994322  -1.0497568439
C   -5.2052169372   0.9301686218  -1.3497701190
H   -5.9071509845   0.4378707693  -0.6717898581
C   -5.8056162303   2.2010243333  -1.9341993304
H   -6.0717163578   2.8924712244  -1.1291966780
H   -6.7097831357   1.9621375680  -2.5038388190
H   -5.0961964478   2.6892246080  -2.6093257147
C   -4.8353211149  -0.0442139980  -2.4729427813
O   -4.1838567293   0.2654178128  -3.4483113086
O   -5.3187560319  -1.2712342000  -2.2424191958
C   -4.9802031931  -2.2740708586  -3.2331883692
H   -5.4504721939  -3.1948612832  -2.8866791238
H   -5.3816889512  -1.9889568727  -4.2102121570
H   -3.8956668856  -2.3903279659  -3.2889226463
C    0.5956567490  -1.2176775656   2.4956509542
O    1.7828196022  -1.0040878616   2.7924120148
N    0.0754562377  -2.4583291024   2.5999414700
H   -0.8170078304  -2.7067013260   2.1822222099
C    0.9211097390  -3.5319155167   3.0859653466
H    1.4324690872  -3.1924032214   3.9940687966
C    0.0853593594  -4.7702255745   3.4060214170
H    0.7279256801  -5.5678910342   3.7880707533
H   -0.4414731422  -5.1348691328   2.5198975028
H   -0.6548169669  -4.5224457179   4.1727463730
C    2.0067342434  -3.8764264869   2.0672633855
O    1.9050757013  -3.7552068982   0.8604278024
O    3.0807955066  -4.3838375074   2.6717585259
C    4.1521452825  -4.8272030270   1.7956489964
H    3.8172617965  -5.6834896421   1.2030881024
H    4.4652550067  -4.0157810024   1.1336675464
H    4.9651448974  -5.1187704766   2.4610768711
  116
G(CENSO)=       -3013.53400951  G(xTB)=       -3012.72105301        !CONF17
C   -0.4407196278  -1.3174317347  -2.1803935492
H   -0.5956783774  -2.3892009474  -2.2531464332
C   -1.5041668132  -0.4261109185  -2.2824016137
C   -1.2681831459   0.9465152380  -2.2302279910
H   -2.1014634452   1.6348695002  -2.3163380824
C    0.0213432875   1.4189335031  -1.9954613208
C    1.0873704644   0.5211590159  -1.8742492021
H    2.0808711975   0.9274598239  -1.7082201774
C    0.8622680383  -0.8483114898  -1.9855596006
O   -0.7575793699   3.6781092706  -2.1448212794
C    0.2457027511   2.8494803934  -1.7655736465
N    1.2786567623   3.3648536174  -1.2108839699
C    1.0848365209   4.8384963783  -1.2100615937
C   -0.4035684399   4.9853236995  -1.6026006139
H   -0.5859234387   5.7334494408  -2.3781481861
H   -1.0515857648   5.1694830669  -0.7377914548
C    1.3696277746   5.4125837305   0.1722324373
H    1.1535500493   6.4869300391   0.1871568964
H    0.7482296668   4.9265048259   0.9318505269
H    2.4233793464   5.2743526361   0.4379495944
C    2.0119091810   5.4477791679  -2.2632901292
H    1.8975668073   6.5375007764  -2.2842415899
H    3.0573236167   5.2140949378  -2.0357149587
H    1.7789098568   5.0541654964  -3.2590993492
C   -2.9321727782  -0.8723909642  -2.3541983294
O   -3.7797323685  -0.2183786325  -2.9683278001
N   -3.2123015912  -1.9977639667  -1.6520409159
H   -2.4987434289  -2.4100861520  -1.0441729100
C   -4.5719034930  -2.4921456331  -1.5105594035
H   -5.2265492709  -1.7364300451  -1.9704028939
C   -4.7849319501  -3.8332042507  -2.2021554985
H   -4.4995376489  -3.7459175064  -3.2544328583
H   -5.8357208306  -4.1290075211  -2.1457954908
H   -4.1821920136  -4.6182292644  -1.7357549643
C   -4.9764401128  -2.5532947041  -0.0397700429
O   -5.6214025652  -3.4476540289   0.4584735082
O   -4.5730786413  -1.4599619630   0.6381008869
C   -4.9437598157  -1.4162332690   2.0395357016
H   -4.5027086965  -2.2640250046   2.5711523547
H   -4.5417884795  -0.4758284353   2.4198916373
H   -6.0319491181  -1.4355932988   2.1437410869
C    1.9481297955  -1.8843242983  -1.9074777046
O    1.7289648871  -3.0398601891  -2.2877214449
N    3.1445496082  -1.4908014847  -1.4147040743
H    3.2938768890  -0.5497268677  -1.0714939140
C    4.3023919231  -2.3700570217  -1.4331100485
H    3.9194666150  -3.3772024809  -1.6537101217
C    5.3024105731  -1.9652360681  -2.5122922422
H    4.8027756886  -1.9662071569  -3.4856226898
H    6.1361676983  -2.6708348796  -2.5453579514
H    5.6982069703  -0.9642356647  -2.3164097897
C    4.9644887645  -2.4849400035  -0.0648483351
O    6.1539622234  -2.6633274265   0.0945897261
O    4.0723360156  -2.4492026603   0.9325853664
C    4.6161885002  -2.6179837577   2.2635358527
H    3.7586804200  -2.5923010980   2.9360682773
H    5.1340009419  -3.5786012774   2.3398504164
H    5.3037483183  -1.8019141938   2.4986340112
C    0.1919100068   1.4479932035   1.4446012020
H    0.3242276911   2.5244808844   1.4857023542
C   -1.0851523462   0.9437791018   1.1864392449
C   -1.2733306044  -0.4333593317   1.1068781957
H   -2.2427897577  -0.8710509809   0.8911924930
C   -0.1984885351  -1.3021154321   1.3104576220
C    1.0689405043  -0.7955658022   1.5912319749
H    1.9173094657  -1.4595061866   1.7148597473
C    1.2659505457   0.5836469002   1.6299026618
O    0.5547077079  -3.5480262291   1.6503856819
C   -0.3933015845  -2.7426830795   1.1144409754
N   -1.3501316565  -3.2804132953   0.4565715292
C   -1.1337686523  -4.7484148877   0.4688843947
C    0.1886139334  -4.9072229815   1.2685814876
H    1.0077868624  -5.3165544319   0.6685264717
H    0.0725509980  -5.4918473772   2.1863281536
C   -2.3130391892  -5.4215050531   1.1672984176
H   -3.2434898754  -5.2222289989   0.6245551206
H   -2.1627438345  -6.5063797703   1.2079208381
H   -2.4234801045  -5.0473120175   2.1911958530
C   -0.9804272409  -5.2499208243  -0.9655214605
H   -0.1432871216  -4.7483748843  -1.4628721729
H   -0.7906392275  -6.3295128930  -0.9682187006
H   -1.8935354450  -5.0629550512  -1.5402737540
C   -2.1694136646   1.9468293077   0.9366576343
O   -1.9924396561   3.1479053215   1.1696175388
N   -3.3387571897   1.5010697825   0.4251181734
H   -3.4967151420   0.5247913059   0.2164426612
C   -4.4038118372   2.4448599601   0.1340198811
H   -4.0411333993   3.2031123818  -0.5725823815
C   -5.6068167261   1.7166958935  -0.4638830271
H   -5.3080506841   1.1922695493  -1.3775935392
H   -6.3857926897   2.4408320299  -0.7169405611
H   -6.0204105278   0.9913616613   0.2451172561
C   -4.8507739790   3.2252589371   1.3670462785
O   -5.2788660308   4.3578390100   1.3134981833
O   -4.7980591920   2.4892186957   2.4864735693
C   -5.2468558421   3.1550611505   3.6908581472
H   -6.2950881603   3.4520848428   3.5952053946
H   -5.1296718034   2.4215586576   4.4893680023
H   -4.6287934681   4.0353277132   3.8885686722
C    2.6703280729   1.0777001240   1.7717018395
O    3.5002741454   0.4954372353   2.4754899072
N    2.9698872313   2.1701741061   1.0308294853
H    2.3200404198   2.4987245167   0.3118232760
C    4.3419077256   2.6450396628   0.9597274662
H    4.3802497996   3.3420606842   0.1090554780
C    4.7752012611   3.3902111746   2.2201228378
H    5.7575891847   3.8478955939   2.0811854191
H    4.8178572264   2.7176839994   3.0800247658
H    4.0511100570   4.1832523691   2.4294080862
C    5.2562914009   1.4895585702   0.5397904921
O    4.9384440965   0.6340882989  -0.2654256138
O    6.4698264833   1.5835486887   1.0837983512
C    7.4351581997   0.5868999245   0.6595482605
H    7.6316590436   0.6859300740  -0.4118958460
H    8.3380237092   0.7993714797   1.2327533342
H    7.0656343058  -0.4183027355   0.8762238160
  116
G(CENSO)=       -3013.53378387  G(xTB)=       -3012.72053666        !CONF18
C   -0.1888634723  -1.4146512196  -1.8712769872
H   -0.3800603973  -2.4824719151  -1.8891066323
C   -1.2659383444  -0.5566961012  -1.6329182805
C   -1.0437877751   0.8187100620  -1.5755661672
H   -1.8399706059   1.5248629617  -1.3606799829
C    0.2398445318   1.3318177480  -1.7860682239
C    1.2988888550   0.4707937917  -2.0689286855
H    2.3005484798   0.8577935588  -2.2173800068
C    1.0894650395  -0.9059796391  -2.0780853122
O    1.6886347833   3.2043416551  -2.0866500991
C    0.5105034820   2.7600548125  -1.5817680439
N   -0.2242281877   3.5867962006  -0.9367626108
C    0.4706076871   4.9026840455  -0.9684900938
C    1.8580226967   4.5495070529  -1.5566493526
H    2.6396800733   4.5076162010  -0.7892927633
H    2.1681656004   5.2010356164  -2.3780439876
C   -0.3094139651   5.8466811048  -1.8843717495
H   -1.3245744187   6.0014482675  -1.5052087230
H    0.1909635507   6.8203114602  -1.9371159449
H   -0.3763270492   5.4353638902  -2.8979273352
C    0.5972952030   5.4743532647   0.4393125449
H   -0.3856246368   5.7045304806   0.8620052130
H    1.1099422575   4.7659163036   1.0976780410
H    1.1794796888   6.4029378899   0.4124284145
C   -2.6042471380  -1.2087592939  -1.4214097199
O   -2.7183126665  -2.4397111594  -1.4591153866
N   -3.6694504115  -0.4067169470  -1.2111131556
H   -3.5716671033   0.5865908072  -1.0513441746
C   -5.0221797534  -0.9482119661  -1.1597876893
H   -5.6540102075  -0.1245966370  -0.7994633464
C   -5.5204351519  -1.3973359518  -2.5292620341
H   -5.4539103602  -0.5610886988  -3.2316438123
H   -6.5634453024  -1.7173769224  -2.4646663209
H   -4.9243423801  -2.2309403723  -2.9087288671
C   -5.1826752942  -2.0477696320  -0.1112811427
O   -5.8616942123  -3.0401125997  -0.2620817137
O   -4.5816760626  -1.7181878640   1.0424192580
C   -4.8052812760  -2.6291398125   2.1431158004
H   -5.8701457966  -2.6596511401   2.3936580662
H   -4.4592814394  -3.6342710125   1.8900106321
H   -4.2319696004  -2.2270051642   2.9786931502
C    2.2949868332  -1.7811971654  -2.2062804301
O    3.2936731379  -1.4244329657  -2.8402760909
N    2.2354855717  -2.9588728708  -1.5404135777
H    1.5199632929  -3.1022046886  -0.8209898268
C    3.4135489233  -3.8125732554  -1.4873187148
H    3.2362370031  -4.5277321902  -0.6706868499
C    3.6347025670  -4.5876910618  -2.7827585929
H    4.4565929523  -5.2996270615  -2.6729590461
H    3.8634134581  -3.9121919474  -3.6104448458
H    2.7250171788  -5.1452219129  -3.0249088554
C    4.6120673435  -2.9862615868  -1.0117773344
O    4.5492806276  -2.1716103828  -0.1092636189
O    5.7457521175  -3.3187409174  -1.6293558984
C    6.9305108587  -2.6032739159  -1.2011952112
H    7.1028264948  -2.7537487486  -0.1320868971
H    7.7491214173  -3.0254858262  -1.7847059742
H    6.8212557996  -1.5363838212  -1.4163985380
C    0.1351259178   1.4477866312   1.6141841693
H    0.3032473181   2.5193998222   1.6245037358
C   -1.1315329350   0.9152564763   1.8325729374
C   -1.3189416160  -0.4663066694   1.8207581987
H   -2.3148047234  -0.8723064170   1.9615547278
C   -0.2416312229  -1.3063298927   1.5455414869
C    1.0303013106  -0.7697356231   1.3245413284
H    1.8395256339  -1.4641964065   1.1198464015
C    1.2249072921   0.6088362609   1.3631952007
O   -1.6066785258  -3.2450986932   1.8830427250
C   -0.4586135240  -2.7453279866   1.3648739744
N    0.3178845934  -3.5461208633   0.7351149434
C   -0.2907111783  -4.8995732724   0.8177565148
C   -1.7102435786  -4.5981450948   1.3496361915
H   -2.0306983689  -5.2589224556   2.1590981903
H   -2.4616086430  -4.5817091557   0.5505849644
C   -0.3263545560  -5.5527346386  -0.5584119713
H   -0.8463718131  -4.9124938465  -1.2788411654
H    0.6892113444  -5.7415984027  -0.9231553686
H   -0.8523627964  -6.5129611300  -0.5074151803
C    0.5220133143  -5.7364316130   1.8073804731
H    0.5128662057  -5.2781897298   2.8028780128
H    0.1026619425  -6.7459872938   1.8852694267
H    1.5623745967  -5.8191088657   1.4753227781
C   -2.3460913203   1.7697593941   2.0005563384
O   -3.2996820607   1.4102629153   2.6979625135
N   -2.3627967821   2.9379276805   1.3115889674
H   -1.6706922311   3.1202257600   0.5802117001
C   -3.5809529661   3.7284846354   1.3323404267
H   -3.7995545678   4.0417780686   2.3600628753
C   -3.4507873521   4.9516624687   0.4277000167
H   -4.3839053782   5.5226071778   0.4320426708
H   -3.2295528112   4.6485821605  -0.6007050269
H   -2.6506625423   5.6023975168   0.7891372987
C   -4.7608579513   2.8932501139   0.8387084094
O   -4.7138266362   2.1195261768  -0.0980712953
O   -5.8786478521   3.1919960844   1.5044961375
C   -7.0761024021   2.5017844572   1.0684537164
H   -7.8797105712   2.8932869370   1.6926633774
H   -7.2743860897   2.7087096090   0.0132598500
H   -6.9640598255   1.4248315383   1.2245730969
C    2.5404903557   1.2757659743   1.0812205575
O    2.6614719827   2.5029561514   1.1871708465
N    3.5753836380   0.4919533058   0.7151466722
H    3.4695007164  -0.4994534029   0.5424481908
C    4.8769099128   1.0650433746   0.3915366196
H    5.5990127895   0.2413509934   0.4852310754
C    4.9418631046   1.6230610823  -1.0246898168
H    4.6891749610   0.8322494387  -1.7377588176
H    5.9507848288   1.9834100642  -1.2435751424
H    4.2410247126   2.4534744437  -1.1475252297
C    5.3064298315   2.1012974956   1.4284984658
O    5.8650972525   3.1424787365   1.1610846313
O    5.0959410236   1.6607391277   2.6795324405
C    5.4731773975   2.5787197003   3.7300936774
H    5.2123937753   2.0776632923   4.6631025806
H    6.5472523006   2.7833705579   3.6954506858
H    4.9155615821   3.5148847780   3.6328658424
  116
G(CENSO)=       -3013.53375915  G(xTB)=       -3012.71935512        !CONF19
C   -0.5067744826  -0.5738831132  -1.8041067066
H   -1.1866019689  -1.4184522824  -1.8467059304
C   -0.9457702671   0.7497709008  -1.8495338286
C   -0.0130827334   1.7804728851  -1.7679864426
H   -0.3539766832   2.8101460488  -1.7640184711
C    1.3469876741   1.4923788065  -1.6435718753
C    1.7787235103   0.1658784435  -1.5848427565
H    2.8389446934  -0.0305221008  -1.4698140102
C    0.8460744910  -0.8696641239  -1.6500973509
O    3.5973066241   2.2279079154  -1.2397532901
C    2.3013792090   2.5933655778  -1.4640531303
N    2.0150456067   3.8366974365  -1.4773562948
C    3.2783450842   4.5802888048  -1.2609343625
C    4.2867925729   3.4637343038  -0.8924208895
H    4.5008107507   3.4315109155   0.1815309265
H    5.2190166074   3.5058759729  -1.4631963677
C    3.6586696552   5.2806891880  -2.5668190341
H    4.5876360771   5.8480038217  -2.4374930591
H    3.8060808267   4.5492192908  -3.3695808174
H    2.8684591430   5.9742830304  -2.8724220223
C    3.1044790591   5.5862843745  -0.1283850864
H    2.3620276304   6.3436961379  -0.4005818861
H    2.7720687017   5.0832347449   0.7855471642
H    4.0543550735   6.0931377121   0.0787245024
C   -2.3970602351   1.1404409515  -1.8703947401
O   -2.7294668572   2.3260060561  -1.9409157958
N   -3.2999512751   0.1293620773  -1.7897609508
H   -3.0035455507  -0.8362106622  -1.7021753839
C   -4.7252710059   0.3780409986  -1.7162533018
H   -4.8971753836   1.4280668555  -1.9678345732
C   -5.4970242294  -0.5334477777  -2.6773996362
H   -5.1731005241  -0.3387916358  -3.7039328355
H   -6.5718212566  -0.3402104554  -2.6058819146
H   -5.3118722985  -1.5866237401  -2.4418549515
C   -5.2318226287   0.1206658067  -0.3017301751
O   -4.8119933114  -0.7541722784   0.4330809199
O   -6.2474025996   0.9283533746   0.0063150611
C   -6.8461725637   0.7230919834   1.3116289657
H   -7.5931711294   1.5104881263   1.4138572193
H   -7.3198027905  -0.2617075021   1.3571852728
H   -6.0870173783   0.8061977225   2.0935842879
C    1.1813294328  -2.3163829399  -1.4288933275
O    0.3706432256  -3.2028316690  -1.7124895065
N    2.3877739729  -2.5710972062  -0.8622966984
H    2.9986674870  -1.8103608582  -0.5833328945
C    2.7378297051  -3.8879053295  -0.3662001288
H    2.0127175726  -4.6019507458  -0.7649949994
C    4.1595697793  -4.2827264543  -0.7782702737
H    4.8881024114  -3.5628941674  -0.3912086766
H    4.2313104562  -4.3044599604  -1.8696462407
H    4.4061565265  -5.2759292134  -0.3905044886
C    2.6512350478  -3.8921928821   1.1577739024
O    2.9580244125  -2.9483029728   1.8644015784
O    2.2656864367  -5.0780614088   1.6220595397
C    2.1666113243  -5.1885519020   3.0652624452
H    1.7927389735  -6.1954915176   3.2521904172
H    3.1505793239  -5.0546753938   3.5236358301
H    1.4672073877  -4.4403609517   3.4461536000
C    0.5067590525  -0.5738424069   1.8041358635
H    1.1867218457  -1.4183065753   1.8466843980
C   -0.8460489666  -0.8698210455   1.6501369262
C   -1.7788534920   0.1655867421   1.5849325887
H   -2.8390469081  -0.0309692343   1.4698994959
C   -1.3473152785   1.4921511505   1.6437021513
C    0.0127117216   1.7804431818   1.7681155262
H    0.3534588119   2.8101649723   1.7641633521
C    0.9455514386   0.7498769867   1.8496127327
O   -3.5977356916   2.2273569061   1.2398608518
C   -2.3018613934   2.5930055321   1.4641831546
N   -2.0157186847   3.8363774327   1.4775388902
C   -3.2791235059   4.5797825579   1.2611086889
C   -4.2874147608   3.4630928717   0.8925745729
H   -4.5014260394   3.4308758506  -0.1813790566
H   -5.2196459066   3.5050706013   1.4633536049
C   -3.6595572475   5.2801061462   2.5670031256
H   -4.5885949955   5.8473029795   2.4376750542
H   -3.8068830128   4.5486063975   3.3697532527
H   -2.8694436164   5.9737995653   2.8726299972
C   -3.1053726177   5.5858335573   0.1285898346
H   -4.0553151834   6.0925619929  -0.0785189394
H   -2.3630265161   6.3433412082   0.4008082185
H   -2.7728849792   5.0828463460  -0.7853481663
C   -1.1810937362  -2.3165810312   1.4288720539
O   -0.3702825617  -3.2029258477   1.7124325082
N   -2.3875087740  -2.5714417182   0.8622747155
H   -2.9985052436  -1.8107781385   0.5833348882
C   -2.7373949101  -3.8882852494   0.3661488381
H   -2.0122188060  -4.6022523398   0.7649668534
C   -4.1591079943  -4.2832654848   0.7781558297
H   -4.8876965125  -3.5635015963   0.3910728468
H   -4.2308996067  -4.3050298841   1.8695280510
H   -4.4055686769  -5.2764863758   0.3903555544
C   -2.6507313313  -3.8925424413  -1.1578219940
O   -2.9576815184  -2.9487055482  -1.8644513761
O   -2.2649392796  -5.0783330674  -1.6221036032
C   -2.1657970881  -5.1887945301  -3.0653040054
H   -1.7917123282  -6.1956566007  -3.2522260891
H   -3.1497765938  -5.0551161370  -3.5237114041
H   -1.4665325361  -4.4404573783  -3.4461631078
C    2.3967782453   1.1407717164   1.8704877277
O    2.7290037526   2.3263836466   1.9410802373
N    3.2998196123   0.1298363167   1.7897999759
H    3.0035630295  -0.8357796675   1.7021800010
C    4.7251015100   0.3787427832   1.7163015562
H    4.8968431723   1.4287966319   1.9678776727
C    5.4970047695  -0.5326371970   2.6774332693
H    6.5717752864  -0.3392397789   2.6059371910
H    5.3120198630  -1.5858500929   2.4419167198
H    5.1730330983  -0.3380048035   3.7039546712
C    5.2317499803   0.1214023849   0.3018064471
O    4.8120800599  -0.7535245801  -0.4329913481
O    6.2471934719   0.9292559000  -0.0062452380
C    6.8459490660   0.7241222143  -1.3115851370
H    7.5928367179   1.5116235666  -1.4138068838
H    7.3197158093  -0.2606110168  -1.3571685028
H    6.0867700156   0.8071381202  -2.0935265635
  116
G(CENSO)=       -3013.53371012  G(xTB)=       -3012.72093358        !CONF20
C   -0.2148549554  -1.5388030449  -1.8045439672
H   -0.3938488994  -2.6027132881  -1.9228731803
C   -1.2744282235  -0.6396728869  -1.7269918857
C   -1.0302263914   0.7183911996  -1.5384226851
H   -1.8636014469   1.4094144986  -1.4521721392
C    0.2821877600   1.1758966356  -1.4264052421
C    1.3466572072   0.2797259064  -1.5500152713
H    2.3532896692   0.6695433663  -1.4512773832
C    1.1023104756  -1.0808548454  -1.7291893881
O    1.8177948581   3.0111815582  -1.3112900466
C    0.5434447814   2.5811401746  -1.0942501747
N   -0.3010285286   3.4097014080  -0.6085475231
C    0.3890220639   4.7232984648  -0.5057984517
C    1.8715136656   4.3569444872  -0.7529939446
H    2.4505681828   4.3066220657   0.1759033043
H    2.3692597386   5.0061290770  -1.4788175135
C   -0.1618826173   5.6337733649  -1.6049357548
H    0.0202280590   5.1994879533  -2.5945713194
H   -1.2413790447   5.7717264716  -1.4825810358
H    0.3203083108   6.6171544437  -1.5612636471
C    0.1898461461   5.3431673563   0.8713769104
H    0.7666729812   6.2721466829   0.9484733581
H   -0.8641962226   5.5820690108   1.0408121757
H    0.5310247183   4.6627351009   1.6579134463
C   -2.7023909157  -1.0768345560  -1.8073573202
O   -3.5258440858  -0.4451669889  -2.4747182033
N   -3.0327200870  -2.1730708929  -1.0860679097
H   -2.3695893715  -2.5608425677  -0.4094507467
C   -4.4361384746  -2.5152698108  -0.9498413195
H   -4.8664873957  -2.7147800237  -1.9387812806
C   -4.6039744807  -3.7425956778  -0.0549095857
H   -4.0658295108  -4.5942035766  -0.4813893200
H   -5.6621773294  -4.0061605294   0.0218200384
H   -4.2181653838  -3.5463466221   0.9508942550
C   -5.2076633984  -1.3447418340  -0.3330577655
O   -4.7398716570  -0.5231415296   0.4234508263
O   -6.5005601642  -1.4014402706  -0.6882862120
C   -7.3682899007  -0.4330601065  -0.0468522496
H   -7.0209078458   0.5850230765  -0.2399120042
H   -8.3548056922  -0.5936384545  -0.4833640415
H   -7.3959122672  -0.6110908114   1.0324376883
C    2.1849163361  -2.1149923205  -1.7194752688
O    1.9119284370  -3.3162044791  -1.6205569273
N    3.4686890607  -1.6900780267  -1.8083411375
H    3.7101495354  -0.7068032928  -1.7712089904
C    4.5485057096  -2.6505438522  -1.6827411536
H    4.3365473428  -3.5114425593  -2.3262669612
C    5.8796149251  -2.0185826045  -2.0905139267
H    6.6767538493  -2.7642601893  -2.0312954918
H    6.1357476231  -1.1769865586  -1.4392948253
H    5.8166059435  -1.6567419945  -3.1213525087
C    4.6837342225  -3.2225868406  -0.2727604311
O    5.1578856820  -4.3123983180  -0.0411306847
O    4.2944351843  -2.3557250156   0.6799212864
C    4.4985092745  -2.7984532429   2.0459071255
H    4.0960908216  -2.0047820077   2.6769825018
H    3.9651961821  -3.7348690761   2.2259058955
H    5.5666438046  -2.9336330247   2.2388511455
C   -0.0177324628   1.3436034855   2.0347053675
H    0.0111964332   2.4206370871   2.1610032051
C   -1.2283485849   0.6564021869   2.0459035804
C   -1.2490789161  -0.7266894243   1.8817900029
H   -2.1969616272  -1.2565309938   1.8868723664
C   -0.0517951764  -1.4171164322   1.6957587361
C    1.1623049236  -0.7281402658   1.6946302831
H    2.0709973425  -1.3022884003   1.5506606935
C    1.1843794233   0.6552189753   1.8560890260
O    1.0872232667  -3.5177333045   1.7337274474
C   -0.0572311745  -2.8583833188   1.4218153266
N   -1.0188178343  -3.5197351186   0.8998297300
C   -0.5885061015  -4.9417604384   0.8354256641
C    0.9127624374  -4.8696282856   1.2151471927
H    1.5748667621  -4.9783296324   0.3492686042
H    1.1989153442  -5.5710731478   2.0037037883
C   -1.3949096589  -5.7377365994   1.8626460041
H   -1.2376511003  -5.3397233739   2.8715052849
H   -2.4646934122  -5.6882049883   1.6336021860
H   -1.0877708673  -6.7898010692   1.8518650946
C   -0.7863463245  -5.4969028128  -0.5703920941
H   -0.2290658511  -4.9028686077  -1.3011723355
H   -0.4251235975  -6.5307610064  -0.6195989138
H   -1.8470267455  -5.4941936298  -0.8423606430
C   -2.5392615009   1.3613478941   2.2262710157
O   -3.3963120168   0.9162056650   2.9884045703
N   -2.6844169171   2.4946500925   1.4925265413
H   -1.9736640649   2.7405897489   0.8037386435
C   -3.9367636774   3.2289871296   1.4831533591
H   -4.4924430716   2.9491430137   2.3825234004
C   -3.6966654386   4.7411941209   1.4657287517
H   -3.1456914564   5.0381921443   0.5671860455
H   -3.1236355281   5.0352603303   2.3500343920
H   -4.6534305060   5.2721537679   1.4764168363
C   -4.8359209559   2.8768646278   0.2991738143
O   -6.0477828605   2.9051573073   0.3541469028
O   -4.1358223653   2.6332501425  -0.8147651631
C   -4.9191945124   2.3856214559  -2.0086558293
H   -5.4967701746   1.4652540557  -1.8961453829
H   -5.5864293938   3.2312906061  -2.1995032969
H   -4.1955869182   2.2736937095  -2.8147734705
C    2.4335351057   1.4770460073   1.7626072530
O    2.4470379136   2.6537023948   2.1299793392
N    3.5321851684   0.8601570531   1.2440278646
H    3.4491826393  -0.0529396946   0.8155776330
C    4.7624804925   1.5876283960   0.9809735420
H    4.7362258472   2.5088706843   1.5678525357
C    5.9871533535   0.7491196610   1.3482490772
H    6.9058366337   1.2994985031   1.1206104563
H    5.9970548817  -0.1908672751   0.7868087147
H    5.9702309947   0.5238691390   2.4185615635
C    4.8350875573   1.9466923212  -0.5018722960
O    4.6450157799   1.1514097160  -1.4048534123
O    5.1732223422   3.2207937547  -0.6918567939
C    5.3086895973   3.6415617689  -2.0757827875
H    6.1557110950   3.1289787863  -2.5401469828
H    4.3923987241   3.4225450627  -2.6293690547
H    5.4887176248   4.7157847249  -2.0336833539
  116
G(CENSO)=       -3013.53365674  G(xTB)=       -3012.72048070        !CONF21
C   -0.3261907191  -1.4861921224  -1.6253680645
H   -0.4648974804  -2.5625640140  -1.6421827790
C   -1.4123567351  -0.6836129127  -1.2688842418
C   -1.2580999183   0.6986369896  -1.2246336034
H   -2.0716445900   1.3587326338  -0.9422565608
C   -0.0320928242   1.2797145024  -1.5561201510
C    1.0404039780   0.4778296082  -1.9398448577
H    2.0029380145   0.9164860290  -2.1778621698
C    0.9004631112  -0.9096901743  -1.9430261292
O    1.2066243593   3.2749886789  -2.0116669906
C    0.1516261602   2.7225537683  -1.3669281865
N   -0.5678814618   3.4712384225  -0.6175549107
C   -0.0091125138   4.8454917026  -0.7029341664
C    1.2892394949   4.6472626051  -1.5273196224
H    2.1956638824   4.7310155248  -0.9174585767
H    1.3626120535   5.3065956357  -2.3966894416
C   -1.0167666302   5.7394673904  -1.4248921433
H   -1.2195143461   5.3589150820  -2.4324849925
H   -1.9611362415   5.7754707790  -0.8713415932
H   -0.6259381474   6.7597951153  -1.5109920939
C    0.2971307580   5.3736677905   0.6946110735
H   -0.6224559412   5.4857152543   1.2773748769
H    0.9721782946   4.6933758261   1.2241104537
H    0.7774664679   6.3567402986   0.6275338935
C   -2.6838036150  -1.3806608686  -0.8922400668
O   -2.8672578297  -2.5712426292  -1.1663086569
N   -3.6081540090  -0.6650017973  -0.2118041562
H   -3.4733106005   0.3139472447  -0.0009926862
C   -4.8691528026  -1.2778981860   0.1570822624
H   -4.6780731072  -2.1874512344   0.7404629008
C   -5.7111200430  -0.3013208072   0.9774089946
H   -5.9668245530   0.5853352231   0.3869484394
H   -5.1549317941   0.0114596783   1.8673933540
H   -6.6369485819  -0.7866597683   1.2976895517
C   -5.6447349462  -1.6775904518  -1.0976702550
O   -5.6356562838  -1.0659230971  -2.1432907205
O   -6.3954567244  -2.7624594628  -0.8603342988
C   -7.2456244454  -3.1859540760  -1.9541034143
H   -7.9484632303  -2.3914425320  -2.2201479445
H   -6.6382498766  -3.4505328470  -2.8241060022
H   -7.7813366210  -4.0606720654  -1.5839495361
C    2.1279057582  -1.7263017392  -2.1939050465
O    3.0489716672  -1.3162251900  -2.9077129874
N    2.1792553741  -2.9160482921  -1.5494003307
H    1.5362260600  -3.1142644697  -0.7782734888
C    3.3778852693  -3.7361097385  -1.6420539984
H    3.3032934050  -4.4786017902  -0.8338678077
C    3.4834095774  -4.4678015382  -2.9768654747
H    2.5676103589  -5.0436505775  -3.1405064026
H    4.3299015280  -5.1589800999  -2.9735582367
H    3.6077344140  -3.7629462276  -3.8023835239
C    4.5968034496  -2.8897555851  -1.2662399901
O    4.6059440475  -2.1014989705  -0.3383551216
O    5.6697402519  -3.1743713404  -2.0040224296
C    6.8719358147  -2.4329431069  -1.6798302384
H    7.6364464415  -2.8114530057  -2.3587784335
H    6.7084729228  -1.3645147776  -1.8479899133
H    7.1612092490  -2.6078597261  -0.6400653702
C    0.2044644975   1.2082111104   1.8634437444
H    0.3111958536   2.2883773448   1.8655019525
C   -0.9972205919   0.5970556858   2.2074220407
C   -1.0937376596  -0.7936779502   2.2109263835
H   -2.0374082791  -1.2618739456   2.4690760874
C   -0.0030827538  -1.5633101577   1.8101651748
C    1.2016793764  -0.9467058816   1.4575684529
H    2.0299962391  -1.5817923682   1.1574436380
C    1.3120037542   0.4410088020   1.4927494872
O   -1.1946992314  -3.5870710968   2.2866410146
C   -0.1483493873  -3.0130642167   1.6426661703
N    0.6006683217  -3.7599375009   0.9204220180
C    0.1072719816  -5.1533472141   1.0729755517
C   -1.2493652286  -4.9575610121   1.7893123416
H   -1.3983443138  -5.6215711974   2.6444502705
H   -2.1029384379  -5.0280938297   1.1046017438
C   -0.0573325105  -5.8121570922  -0.2908909042
H   -0.7091440743  -5.2141492942  -0.9364373471
H    0.9142715242  -5.9286624275  -0.7830447166
H   -0.5016850453  -6.8078122443  -0.1792470597
C    1.0991134923  -5.9249505582   1.9451709722
H    1.1902202302  -5.4588323181   2.9327302751
H    0.7617602265  -6.9591456718   2.0784048840
H    2.0898835973  -5.9418706137   1.4790127951
C   -2.2499517980   1.3724720221   2.4760272921
O   -3.1209455852   0.9448837809   3.2384072857
N   -2.3691810568   2.5273819103   1.7752016492
H   -1.6730760324   2.7733918334   1.0673423245
C   -3.5858817691   3.3251125876   1.8239595894
H   -4.3582440248   2.6884538008   2.2809472225
C   -3.4308701205   4.5955270850   2.6493738192
H   -4.3867185885   5.1214294938   2.7233333166
H   -2.6996348807   5.2730727222   2.1999419829
H   -3.0968169504   4.3315968546   3.6569593585
C   -4.0677834903   3.6253829912   0.4072499043
O   -4.4270156249   4.7117036440   0.0138407606
O   -4.0900946029   2.5108184636  -0.3491889839
C   -4.5406115084   2.6787339284  -1.7176038899
H   -3.8528669540   3.3357455306  -2.2581529432
H   -4.5369051215   1.6769198834  -2.1504593178
H   -5.5503827023   3.0968659971  -1.7350397986
C    2.5453574836   1.1946220602   1.0866283491
O    2.6029969581   2.4242048985   1.2148470865
N    3.5769526845   0.4878063062   0.5829629706
H    3.5226562253  -0.5084469512   0.4122501393
C    4.7965823351   1.1565794362   0.1442517992
H    5.5722218193   0.3780561154   0.1122394563
C    4.6608181603   1.7825661871  -1.2387293935
H    4.3978345842   1.0068734084  -1.9647953101
H    5.6067653174   2.2396796182  -1.5411846968
H    3.8847836847   2.5532003853  -1.2397320829
C    5.2829884667   2.1695114136   1.1799378430
O    5.7572033516   3.2504451737   0.9077625267
O    5.2265342465   1.6644435917   2.4229909319
C    5.6734093263   2.5503618851   3.4735307557
H    5.0682249307   3.4616686863   3.4841233703
H    5.5361180409   1.9941218551   4.4016434791
H    6.7277762625   2.8082800924   3.3371702562
  116
G(CENSO)=       -3013.53362019  G(xTB)=       -3012.72107024        !CONF22
C    1.3638755521  -0.7961807304  -1.3850442563
H    1.9374627943  -1.7144898950  -1.3034448863
C    0.0034772530  -0.7923502520  -1.6937090028
C   -0.6783338882   0.4199646596  -1.7809520056
H   -1.7397114009   0.4152329151  -2.0090999174
C   -0.0018837541   1.6236393146  -1.5965501139
C    1.3630469537   1.6198488254  -1.2992239982
H    1.8854936708   2.5609569804  -1.1674575599
C    2.0372259823   0.4066794569  -1.1654538300
O   -0.0076551044   4.0006577184  -1.9025576520
C   -0.7497722573   2.8835589613  -1.6830209053
N   -2.0170282786   3.0106280984  -1.5648678502
C   -2.3425522355   4.4485605267  -1.7258943103
C   -0.9640555425   5.0930494766  -2.0346358168
H   -0.6817435031   5.8779465404  -1.3263037929
H   -0.8903138308   5.4762718107  -3.0579705405
C   -3.3246266426   4.6171110326  -2.8822561075
H   -2.9055944109   4.2102977643  -3.8088740672
H   -4.2627233413   4.0941842158  -2.6669504813
H   -3.5493127721   5.6784553105  -3.0391566674
C   -2.9354067863   4.9819023973  -0.4228189708
H   -3.8610985716   4.4519600180  -0.1752143694
H   -2.2301487477   4.8553947412   0.4053329959
H   -3.1681518596   6.0483983833  -0.5221327248
C   -0.7996849402  -2.0303010752  -1.9521514187
O   -1.9551119577  -1.9548844208  -2.3811556713
N   -0.2045326214  -3.2292884311  -1.7359892795
H    0.6326390441  -3.3110585781  -1.1646252446
C   -0.9796146373  -4.4307434276  -1.9685175100
H   -1.4789521244  -4.3417816689  -2.9399507689
C   -0.0812938018  -5.6670493792  -1.9757768882
H    0.4522200704  -5.7817250029  -1.0284078724
H    0.6569014917  -5.5763915743  -2.7783143346
H   -0.6796007106  -6.5645621357  -2.1539980430
C   -2.0816997026  -4.5691405044  -0.9184301018
O   -2.0463640759  -4.1050437002   0.2059904644
O   -3.0898812411  -5.3088975557  -1.3827880864
C   -4.1768436497  -5.5535729100  -0.4527712441
H   -4.6334413018  -4.6068183316  -0.1518967349
H   -4.8925451856  -6.1669056245  -1.0004688755
H   -3.8082197802  -6.0870777281   0.4275545020
C    3.4813373259   0.3299561719  -0.7834573653
O    4.1864293209  -0.6247554789  -1.1219982862
N    3.9704659179   1.3634336159  -0.0511257579
H    3.3260579432   1.9693395721   0.4556469978
C    5.3652056031   1.3286669572   0.3575896572
H    5.9844140580   1.1549711170  -0.5293748815
C    5.7654776565   2.6461365880   1.0179707239
H    5.6604626099   3.4697619184   0.3057632440
H    6.8106149534   2.5984151187   1.3370530629
H    5.1434425038   2.8490029041   1.8962452235
C    5.6959383630   0.1793907861   1.3096172984
O    6.7708510328  -0.3828138812   1.3230684876
O    4.7014812981  -0.0645607890   2.1698873124
C    4.9634446835  -1.0883344334   3.1599830602
H    5.1032171823  -2.0579153224   2.6730962821
H    5.8559576045  -0.8326539807   3.7385098521
H    4.0791990767  -1.1113172319   3.7941191861
C   -1.4570270913  -0.8262921067   1.5561797741
H   -1.9757676481  -1.7768556665   1.4716741379
C   -2.1877139091   0.3375935866   1.3138508250
C   -1.5803815155   1.5842304892   1.4459194472
H   -2.1503783660   2.4939167791   1.2919552585
C   -0.2215525174   1.6667132444   1.7586309680
C    0.5150827198   0.5033171096   1.9614066390
H    1.5733749360   0.5562129771   2.1952532803
C   -0.1011315960  -0.7446102320   1.8778876399
O   -0.3662612533   4.0391376274   2.0201588206
C    0.4487876447   2.9709296544   1.7991535685
N    1.6980506905   3.1870528353   1.6281367166
C    1.9147984999   4.6472690052   1.8045377012
C    0.4750080476   5.2122359161   1.8351015723
H    0.1896712383   5.6837440704   0.8865530620
H    0.2858746588   5.9001452208   2.6634398362
C    2.6376795017   4.8720400936   3.1332907458
H    3.6058030701   4.3608476732   3.1340990322
H    2.8110192915   5.9421034462   3.2951907243
H    2.0420662955   4.4853915985   3.9678935870
C    2.7139976624   5.2148952235   0.6379123718
H    2.2259409904   4.9852235227  -0.3155182476
H    2.7951405814   6.3041845824   0.7309379493
H    3.7259245889   4.7993122956   0.6240737956
C   -3.6109003108   0.1963700946   0.8644452589
O   -4.3195564543  -0.7334783973   1.2570446727
N   -4.0259825019   1.1496408546  -0.0062695959
H   -3.3356130862   1.7702256956  -0.4347290901
C   -5.3533082523   1.1180449502  -0.6012190964
H   -5.7960070897   0.1490220404  -0.3261927751
C   -6.2477391869   2.2423505664  -0.0915642766
H   -6.3020965995   2.1955890031   1.0000407946
H   -7.2572758573   2.1416586703  -0.4985473550
H   -5.8563899908   3.2215261092  -0.3843379892
C   -5.2625561196   1.1198142011  -2.1256828366
O   -6.0196892992   1.7256905805  -2.8547024359
O   -4.2704212817   0.3313715968  -2.5547084728
C   -4.1009379636   0.2377276539  -3.9876290251
H   -5.0054777823  -0.1653690322  -4.4524066738
H   -3.8781458294   1.2237017845  -4.4066318097
H   -3.2605883806  -0.4419945526  -4.1295419878
C    0.7734766657  -1.9315387909   2.1350898900
O    1.9261659801  -1.7828850418   2.5538833403
N    0.2638771386  -3.1703037953   1.9247701089
H   -0.5634650728  -3.3174532440   1.3518285878
C    1.1435934919  -4.3026175046   2.1513410861
H    1.5899783297  -4.2053056728   3.1470042430
C    0.3766875677  -5.6197623350   2.0661498026
H   -0.0922251521  -5.7486744797   1.0875121703
H   -0.4065844795  -5.6367954797   2.8300814799
H    1.0546573612  -6.4590810406   2.2451749329
C    2.2906045520  -4.2821684622   1.1407891465
O    2.1900073885  -3.9180770398  -0.0168256299
O    3.4172032558  -4.7566902904   1.6716871470
C    4.5657814958  -4.7972162020   0.7845702078
H    5.3965372150  -5.1367670636   1.4033658198
H    4.3852802097  -5.4993711599  -0.0342111541
H    4.7666124734  -3.8008990130   0.3813280251
  116
G(CENSO)=       -3013.53352827  G(xTB)=       -3012.72134018        !CONF23
C   -0.4185378536  -0.3940407767  -1.6647204321
H   -0.9944606377  -1.3144183531  -1.6702141436
C   -1.0147766177   0.8531827568  -1.8192559319
C   -0.2146055705   1.9968889069  -1.8282448525
H   -0.6858195659   2.9663126969  -1.9405245177
C    1.1663138006   1.8905838051  -1.6713758683
C    1.7610228419   0.6340991164  -1.5207816470
H    2.8389860488   0.5941187803  -1.3976484176
C    0.9670259185  -0.5099583870  -1.5132537038
O    1.3452815474   4.2787812945  -1.7431783343
C    2.0026069040   3.0962013383  -1.6005737178
N    3.2630561113   3.1190234490  -1.4006761895
C    3.6848687206   4.5382251236  -1.3827303642
C    2.3471067885   5.3139369411  -1.5300236356
H    2.3253189768   5.9872056497  -2.3924420514
H    2.0699685355   5.8638791693  -0.6239979571
C    4.3756654508   4.8468046592  -0.0564762830
H    5.2782666499   4.2364740997   0.0569726002
H    4.6650613182   5.9034003315  -0.0152325515
H    3.7077840048   4.6351031535   0.7850418097
C    4.6223326809   4.7937168503  -2.5626369816
H    5.5196729233   4.1711719970  -2.4814177057
H    4.1238959176   4.5612548645  -3.5101928331
H    4.9319345426   5.8450277838  -2.5817267128
C   -2.4952966638   1.0464697953  -1.9937668802
O   -2.9405949325   2.1212793760  -2.4092869284
N   -3.2898238522  -0.0034380873  -1.6802401678
H   -2.9021213404  -0.8707137552  -1.3302524988
C   -4.7117769926   0.0040701766  -1.9824918435
H   -5.0112068245   1.0603278065  -2.0535010200
C   -5.0115670468  -0.6922589188  -3.3077289688
H   -6.0756012755  -0.6229498910  -3.5468797032
H   -4.7316977648  -1.7494585084  -3.2593236675
H   -4.4389959363  -0.2096773863  -4.1053623581
C   -5.5436881148  -0.5790251320  -0.8465051670
O   -6.5823776711  -1.1830141478  -1.0180127414
O   -5.0386675638  -0.2847903272   0.3561490717
C   -5.8090485488  -0.7447855930   1.4917590166
H   -5.2630524205  -0.4046957634   2.3714552067
H   -6.8116589572  -0.3078927813   1.4678236944
H   -5.8765294533  -1.8356040787   1.4893439990
C    1.5007344595  -1.8941893266  -1.3235686793
O    0.7358400569  -2.8740324658  -1.3140301152
N    2.8318794763  -2.0639361400  -1.1850640904
H    3.4479414377  -1.2888020384  -0.9553566235
C    3.3434518548  -3.4098368741  -1.0087754207
H    2.9435430484  -4.0466018093  -1.8063817765
C    4.8703097807  -3.4226983142  -1.0679474245
H    5.2379316571  -4.4467721577  -0.9622986501
H    5.3059072815  -2.8073411789  -0.2761259135
H    5.2024843537  -3.0319517821  -2.0344574523
C    2.8615759550  -3.9983137147   0.3157346998
O    2.6116721403  -3.3589009597   1.3208678088
O    2.7973680701  -5.3285381189   0.2478701413
C    2.4163823666  -6.0084839880   1.4714093630
H    2.4045845487  -7.0693615682   1.2209261543
H    3.1475042575  -5.8079474204   2.2593510304
H    1.4241515608  -5.6787176024   1.7905366539
C    0.2651243405  -0.8041958316   1.8841987203
H    0.8236916664  -1.7285955578   2.0047798596
C   -1.1196204467  -0.8706202045   1.7328290936
C   -1.8720500810   0.2941899780   1.5898713942
H   -2.9440412980   0.2205777168   1.4464401954
C   -1.2315686579   1.5310859847   1.5474847298
C    0.1522053266   1.5991363530   1.7042185467
H    0.6580228042   2.5576691959   1.6684857963
C    0.9037964481   0.4418146067   1.8888264683
O   -3.3366892862   2.6112735236   1.1660756948
C   -1.9847633366   2.7508491361   1.2328274114
N   -1.4771172160   3.8968802544   0.9877897919
C   -2.6031456043   4.8250719209   0.7234610311
C   -3.8275327198   3.8787932079   0.6420207072
H   -4.1580668594   3.7047223262  -0.3887814260
H   -4.6724995428   4.1964655676   1.2594228367
C   -2.7137402224   5.7979474070   1.8986307652
H   -2.8989711539   5.2560952589   2.8330378109
H   -1.7870011082   6.3706851049   2.0093061540
H   -3.5388461633   6.5007677541   1.7350626511
C   -2.3717842414   5.5701157940  -0.5864549346
H   -3.2255689646   6.2207717928  -0.8093783702
H   -1.4728499855   6.1923163440  -0.5195290016
H   -2.2492493171   4.8652326642  -1.4155659785
C   -1.8626342657  -2.1641263770   1.6175106547
O   -2.9825099538  -2.3178823662   2.1097060774
N   -1.2453893471  -3.1265635951   0.8854305881
H   -0.4655426643  -2.8643444413   0.2877244179
C   -1.9837147282  -4.3186247488   0.4961321723
H   -1.3887847559  -4.8000337665  -0.2942708253
C   -2.1622101867  -5.3101871261   1.6431474855
H   -2.5914352720  -6.2468584550   1.2799824928
H   -2.8113320815  -4.9016721120   2.4207309815
H   -1.1833292391  -5.5263719149   2.0812220885
C   -3.2810652206  -3.9063433446  -0.2102755788
O   -3.3905620150  -2.9168059371  -0.9100615334
O   -4.2491175391  -4.8089287834  -0.0459589482
C   -5.4785829825  -4.5602683785  -0.7756379252
H   -5.9057385174  -3.5971502613  -0.4861049963
H   -5.2857278083  -4.5704527798  -1.8522963510
H   -6.1461888953  -5.3771706073  -0.5003873695
C    2.3835104018   0.6335985001   2.0447810446
O    2.8685983094   1.7655667283   2.1264868927
N    3.1691612980  -0.4711237023   2.1237685417
H    2.8365330937  -1.3866156311   1.8357195031
C    4.6011682262  -0.2902955517   2.2683240712
H    4.7821099151   0.4681782200   3.0368382607
C    5.2741080730  -1.6015479450   2.6713583329
H    6.3517783861  -1.4514904663   2.7830867315
H    5.1042900879  -2.3824850867   1.9246566055
H    4.8691094231  -1.9418090506   3.6291947232
C    5.2157700818   0.2203744663   0.9662761839
O    4.8720682639  -0.1295766623  -0.1487317494
O    6.2259143987   1.0578535827   1.1983067872
C    6.9341971135   1.5351120651   0.0243510771
H    7.4758386480   0.7090531515  -0.4457010710
H    6.2319809124   1.9733807636  -0.6888554516
H    7.6316821934   2.2873430566   0.3932168359
  116
G(CENSO)=       -3013.53342655  G(xTB)=       -3012.72062103        !CONF24
C   -0.2782304752  -1.4307025769  -1.6652167959
H   -0.4257505539  -2.5058074393  -1.6624716045
C   -1.3506917442  -0.6187111842  -1.2903196922
C   -1.1831273019   0.7625059518  -1.2558801796
H   -1.9797186002   1.4303579986  -0.9437980061
C    0.0443579995   1.3293309416  -1.6077841453
C    1.1026712024   0.5174672459  -2.0104735608
H    2.0667919795   0.9461806497  -2.2607750320
C    0.9474962045  -0.8684113965  -2.0098214194
O    1.2945128447   3.3217806338  -2.0619352654
C    0.2509650837   2.7663883922  -1.3996708882
N   -0.4378376112   3.5065350152  -0.6150130228
C    0.1339704009   4.8742234125  -0.6792018994
C    1.3916659133   4.6905497078  -1.5697090509
H    2.3269515596   4.7762695381  -1.0055816458
H    1.4178058256   5.3576643981  -2.4361597096
C   -0.8940287774   5.8043766705  -1.3227124421
H   -0.4988127153   6.8245834660  -1.3873911832
H   -1.1451747982   5.4632763051  -2.3333000849
H   -1.8138869633   5.8275951202  -0.7272896869
C    0.5116781487   5.3448825022   0.7224218901
H   -0.3744574667   5.4155333201   1.3615974011
H    1.2217424031   4.6483644434   1.1798814200
H    0.9771484415   6.3362454203   0.6740294231
C   -2.5919679181  -1.3126381967  -0.8144667561
O   -2.6702073286  -2.5471540142  -0.8186008367
N   -3.5963894497  -0.5505760953  -0.3289116260
H   -3.5783546467   0.4624468291  -0.3670459823
C   -4.7788261236  -1.1952068245   0.2102087537
H   -4.4860925243  -1.8745992369   1.0215253059
C   -5.7584763917  -0.1481420308   0.7375878093
H   -5.2753762914   0.4485721582   1.5183635808
H   -6.6329576554  -0.6417335586   1.1706770282
H   -6.0906224749   0.5130525426  -0.0693309222
C   -5.4678686333  -2.0283277629  -0.8692281887
O   -5.5560938407  -1.7183075230  -2.0363369007
O   -6.0346060227  -3.1195105659  -0.3303810053
C   -6.7931487878  -3.9442305453  -1.2467564569
H   -6.1422490181  -4.3288571976  -2.0370746089
H   -7.1848736936  -4.7645928169  -0.6443297087
H   -7.6126086081  -3.3702560285  -1.6886708693
C    2.1631335929  -1.7006161395  -2.2639613716
O    3.0873712642  -1.3060298900  -2.9825084038
N    2.2040998893  -2.8866516222  -1.6108186354
H    1.5539264994  -3.0795773132  -0.8446285695
C    3.3951437781  -3.7178973015  -1.6976114496
H    3.3140711359  -4.4542306659  -0.8844009160
C    3.4955397733  -4.4600442867  -3.0271131010
H    4.3350744160  -5.1596575888  -3.0175899073
H    3.6281531364  -3.7622747619  -3.8573251378
H    2.5742234469  -5.0278255471  -3.1880883885
C    4.6209612732  -2.8790921439  -1.3268874047
O    4.6363132377  -2.0835384508  -0.4055922849
O    5.6924573213  -3.1791243228  -2.0613851431
C    6.9010239025  -2.4474754723  -1.7394530029
H    7.6618184973  -2.8335296416  -2.4183683604
H    6.7468759245  -1.3778251537  -1.9085626039
H    7.1897669164  -2.6235438290  -0.6996700530
C    0.1812112722   1.2052925632   1.8192510746
H    0.2979211230   2.2843332028   1.8330449225
C   -1.0368913143   0.6025284888   2.1185849714
C   -1.1453454535  -0.7874267201   2.1077551643
H   -2.1015390118  -1.2490357090   2.3289280834
C   -0.0500772132  -1.5640889561   1.7353997318
C    1.1709639071  -0.9559607469   1.4275354021
H    2.0021175275  -1.5972355819   1.1496023031
C    1.2932367724   0.4300004215   1.4783664336
O   -1.2803450996  -3.5814260553   2.1333910169
C   -0.2065582073  -3.0085517355   1.5378369066
N    0.5582000020  -3.7499842652   0.8257022088
C    0.0335289478  -5.1372703582   0.9272560315
C   -1.3543892340  -4.9255736731   1.5730073391
H   -1.5760801257  -5.6203679002   2.3868737706
H   -2.1661725147  -4.9306143731   0.8361040529
C   -0.0691892274  -5.7716157609  -0.4538867029
H   -0.6687010192  -5.1481776664  -1.1253319440
H    0.9259782387  -5.9042207647  -0.8921455513
H   -0.5424022152  -6.7577398828  -0.3834624240
C    0.9637575101  -5.9408263427   1.8380135974
H    1.0005856699  -5.4996085655   2.8404929496
H    0.6094393749  -6.9742101991   1.9257584174
H    1.9802648891  -5.9571475312   1.4309404254
C   -2.2919436471   1.3852096961   2.3541015316
O   -3.1949530622   0.9468213863   3.0718864991
N   -2.3661637361   2.5668963648   1.6914480551
H   -1.6569816273   2.8090329883   0.9949944130
C   -3.5661572164   3.3782756689   1.7171157316
H   -4.2753821771   2.8711183559   2.3884037550
C   -3.3006165966   4.7892592760   2.2436699228
H   -4.2374676432   5.3320713995   2.3877501593
H   -2.6747683978   5.3582671467   1.5496499791
H   -2.7850909528   4.7206870480   3.2057843694
C   -4.2242458631   3.3521385993   0.3394243904
O   -4.0396291387   2.4922602503  -0.5021717778
O   -5.0659328107   4.3736385350   0.1727962923
C   -5.7862734437   4.4008189551  -1.0869429133
H   -6.3908525179   3.4967448328  -1.1971785683
H   -6.4233434135   5.2838804301  -1.0343624327
H   -5.0835926545   4.4832483906  -1.9202814536
C    2.5492643152   1.1713996699   1.1239536712
O    2.6248480699   2.3966208343   1.2820709989
N    3.5835853533   0.4571424243   0.6353139752
H    3.5099403652  -0.5296223658   0.4220167212
C    4.8234099379   1.1138122707   0.2367442814
H    5.5904197726   0.3264989985   0.2212339369
C    4.7339175244   1.7486879297  -1.1456484282
H    4.4778890030   0.9798461672  -1.8813537995
H    5.6943788449   2.1921303141  -1.4217339357
H    3.9703161971   2.5314696526  -1.1635507640
C    5.2921973601   2.1140679410   1.2920147545
O    5.7796238207   3.1942044863   1.0403859565
O    5.2067978983   1.5972154205   2.5286712389
C    5.6343856978   2.4711329081   3.5968601712
H    5.4751200453   1.9067180151   4.5164936783
H    6.6924245537   2.7261999992   3.4856590907
H    5.0327431792   3.3848600709   3.6034497494
  116
G(CENSO)=       -3013.53317759  G(xTB)=       -3012.71987596        !CONF25
C   -0.2244737930  -1.3391811226  -2.1348378963
H   -0.4105910493  -2.4061192759  -2.2021280351
C   -1.2663675237  -0.4181471718  -2.2075476238
C   -0.9926169613   0.9432322863  -2.1176419314
H   -1.8052357353   1.6610850953  -2.1677326007
C    0.3195662183   1.3768815251  -1.9292340318
C    1.3654338442   0.4530518121  -1.8633091443
H    2.3703311525   0.8295149444  -1.7004951561
C    1.0922025719  -0.9114816987  -1.9568402917
O    1.8409661240   3.2319163124  -1.9232956508
C    0.5819524808   2.7972933218  -1.6734207649
N   -0.2682072700   3.6308112448  -1.2046184426
C    0.4112885959   4.9484065929  -1.1165948844
C    1.8933283008   4.5898211197  -1.3914936533
H    2.4967422227   4.5604261256  -0.4775649202
H    2.3656758666   5.2281884522  -2.1430098266
C   -0.1649303150   5.8593799529  -2.2015520390
H    0.0012915569   5.4300695866  -3.1961018528
H   -1.2427332957   5.9901084535  -2.0573695798
H    0.3116997835   6.8456263788  -2.1634776405
C    0.2195581509   5.5522595419   0.2696873347
H    0.7775592021   6.4921436518   0.3517822694
H   -0.8385207246   5.7675269621   0.4545870919
H    0.5811085195   4.8670765609   1.0429644916
C   -2.7006664258  -0.8375856225  -2.3234501081
O   -3.5206270903  -0.1512607207  -2.9379711852
N   -3.0114592192  -1.9925847534  -1.6882426975
H   -2.3286994941  -2.4349371506  -1.0706791513
C   -4.3759982915  -2.5059502061  -1.6595220942
H   -5.0348339299  -1.6651172820  -1.9165010817
C   -4.5900917460  -3.6423274942  -2.6489997477
H   -3.9456555131  -4.4949792285  -2.4176790308
H   -4.3604946401  -3.2890742660  -3.6588170998
H   -5.6307819883  -3.9787697530  -2.6242895914
C   -4.7192021942  -2.9176231407  -0.2296649069
O   -5.0733941515  -4.0265084875   0.1083917101
O   -4.6007130076  -1.8746140301   0.6039829516
C   -4.8753792201  -2.1394538750   2.0006877220
H   -5.9081166351  -2.4775063455   2.1258118046
H   -4.1884644402  -2.9002898202   2.3836985741
H   -4.7167676151  -1.1873450729   2.5074693147
C    2.1165879322  -1.9876871023  -1.7545071544
O    1.8159541024  -3.1760292797  -1.9024073777
N    3.3651485110  -1.6044291731  -1.3820698884
H    3.5762430866  -0.6410723824  -1.1414725343
C    4.3618375235  -2.6049084668  -1.0397455840
H    4.1730415668  -3.4957227023  -1.6441807641
C    5.7725822367  -2.0795402525  -1.2962421068
H    6.5130111840  -2.8334658833  -1.0113623549
H    5.9626358445  -1.1678026729  -0.7224278032
H    5.8927490838  -1.8557573510  -2.3603658241
C    4.2269759035  -2.9856834161   0.4343136864
O    4.1348519964  -2.1801571172   1.3434019293
O    4.2634512132  -4.3055999931   0.6140507919
C    4.1943734527  -4.7598713393   1.9918573136
H    5.1084665514  -4.4783819738   2.5225807016
H    3.3259963788  -4.3243236611   2.4916174304
H    4.1056347430  -5.8448253305   1.9339736230
C   -0.0823270033   1.4623161785   1.5414498877
H   -0.0200119426   2.5439026920   1.6054160998
C   -1.3131396272   0.8218090492   1.4307498650
C   -1.3689890763  -0.5648135877   1.3248976280
H   -2.3279848561  -1.0604696327   1.2105280183
C   -0.1880284299  -1.3072158406   1.3164157987
C    1.0459736641  -0.6666485134   1.4552498895
H    1.9446325867  -1.2728988449   1.4191323237
C    1.1013884095   0.7226325405   1.5600711265
O    0.8770918630  -3.4534683730   1.3674526151
C   -0.2381757219  -2.7478919320   1.0448534318
N   -1.2187167962  -3.3737131696   0.5104852840
C   -0.8459669894  -4.8116597094   0.4636881318
C    0.6585706980  -4.7912910465   0.8275877448
H    1.3062050596  -4.9018742745  -0.0491662159
H    0.9314939365  -5.5161976390   1.5993259803
C   -1.6750311896  -5.5574516705   1.5106430027
H   -2.7437096062  -5.4568580134   1.2934014898
H   -1.4194733935  -6.6233727737   1.5066494756
H   -1.4839823367  -5.1575086542   2.5130737168
C   -1.0840211297  -5.3804935571  -0.9293530624
H   -2.1527049188  -5.3754235429  -1.1673496205
H   -0.5475172535  -4.7965734496  -1.6845504093
H   -0.7302448494  -6.4168227233  -0.9791086842
C   -2.5982836923   1.5878672768   1.3682392995
O   -3.6152999189   1.1921370378   1.9477382237
N   -2.5624995406   2.7154980284   0.6280721431
H   -1.7374173652   2.9569477635   0.0739953147
C   -3.7698786202   3.5023159278   0.4193780314
H   -3.4407439376   4.4678544893   0.0078555409
C   -4.7249785215   2.8460006824  -0.5750604818
H   -5.0928502093   1.8891365549  -0.1956731707
H   -4.1942199034   2.6697298223  -1.5159458178
H   -5.5797343816   3.4958402494  -0.7792348266
C   -4.3722981105   3.8551682143   1.7812903995
O   -3.7166613828   4.2362214868   2.7271413439
O   -5.7101604402   3.7789008170   1.7787712046
C   -6.3540840534   4.1458034317   3.0213027959
H   -6.1297579109   5.1853998221   3.2767136421
H   -7.4226316546   4.0195471632   2.8430400507
H   -6.0208853595   3.4869469652   3.8281606181
C    2.3799476446   1.5004839988   1.5445337439
O    2.3704498218   2.7245306617   1.3754814885
N    3.5453613622   0.8241156924   1.7060734092
H    3.5816540380  -0.1884282463   1.6651156751
C    4.7928376439   1.5387396612   1.5111040837
H    4.7658111584   2.4680362112   2.0892450727
C    5.9813639530   0.6869626506   1.9523829787
H    6.9125304714   1.2439125523   1.8157185760
H    6.0372435903  -0.2404642798   1.3750670869
H    5.8798717968   0.4342778513   3.0122123394
C    4.9500223147   1.9111308253   0.0373397611
O    4.5819169483   1.2179527048  -0.8932576373
O    5.5935125692   3.0700769616  -0.1063272394
C    5.8517739060   3.4875290885  -1.4718191827
H    4.9110620924   3.5837932829  -2.0204911323
H    6.3476800317   4.4547944530  -1.3889242757
H    6.5026119510   2.7645989935  -1.9713130198
  116
G(CENSO)=       -3013.53313709  G(xTB)=       -3012.72067725        !CONF26
C    1.2617310202  -1.0723789880  -0.9167183344
H    1.6889035799  -2.0169229194  -0.5923040555
C   -0.0489230524  -0.9660658623  -1.3861148746
C   -0.5420643846   0.2775300125  -1.7751474518
H   -1.5637974400   0.3497532611  -2.1336037536
C    0.2627146663   1.4106107293  -1.7050748601
C    1.5702014460   1.3068591845  -1.2262534743
H    2.1924245514   2.1929048530  -1.1577269048
C    2.0575671923   0.0687632786  -0.8127556634
O    0.5780405832   3.6970868928  -2.3519851656
C   -0.3119121805   2.7169650322  -2.0406384499
N   -1.5576958276   3.0055782738  -2.0390154576
C   -1.6819472155   4.4182592385  -2.4785947728
C   -0.2138348967   4.9124907206  -2.4852379986
H    0.0171549173   5.5588924826  -1.6304431662
H    0.0806201656   5.4077012766  -3.4146123371
C   -2.2906123424   4.4364130799  -3.8814116979
H   -2.3937726479   5.4677813522  -4.2379142388
H   -1.6563381856   3.8858581444  -4.5851398226
H   -3.2812960035   3.9704878233  -3.8747172925
C   -2.5378484128   5.2076141980  -1.4942648750
H   -3.5619355179   4.8213720002  -1.4777244761
H   -2.1229920147   5.1455051846  -0.4823815025
H   -2.5754964062   6.2629184417  -1.7884843987
C   -1.0183512473  -2.1044255278  -1.4587927487
O   -2.1764295764  -1.9205010638  -1.8509321643
N   -0.5940984104  -3.3420741244  -1.1065798385
H    0.2406131622  -3.4819714417  -0.5443308573
C   -1.5555896948  -4.4271994126  -1.1791943655
H   -1.9853052666  -4.4487994780  -2.1871388493
C   -0.8878195077  -5.7662131306  -0.8801650454
H   -0.0976789805  -5.9547175093  -1.6133514265
H   -1.6223944259  -6.5738169836  -0.9459568475
H   -0.4437221381  -5.7759395136   0.1186385349
C   -2.7060484645  -4.1722517520  -0.2059840847
O   -2.5821076546  -3.6865386128   0.9036556709
O   -3.8668640041  -4.5975763085  -0.7054374341
C   -5.0297150743  -4.4030126277   0.1400569122
H   -4.8965162793  -4.9173684250   1.0955826731
H   -5.1913915891  -3.3347432648   0.3100344434
H   -5.8648426125  -4.8348487445  -0.4117140148
C    3.4129902760  -0.0717782499  -0.1940511434
O    4.1178092812  -1.0676033831  -0.3869285323
N    3.7968302379   0.9590072283   0.5915191584
H    3.1293638704   1.6862015246   0.8514148877
C    5.0644529977   0.9161424105   1.3087928198
H    5.2737279594   1.9479020113   1.6284351893
C    5.0197664058   0.0141383566   2.5376923125
H    4.8242517992  -1.0222110708   2.2500900672
H    4.2248476471   0.3523145611   3.2086508145
H    5.9719176758   0.0555717260   3.0730594106
C    6.2184099517   0.5452740402   0.3780579768
O    7.1482246498  -0.1635899692   0.6940780623
O    6.1293460339   1.1877695339  -0.7982388492
C    7.1879598363   0.9020532868  -1.7404414878
H    8.1573930552   1.2032441730  -1.3329604633
H    7.2031031863  -0.1652324600  -1.9798938123
H    6.9513268031   1.4864839431  -2.6304314127
C   -1.6371150546  -0.4291116539   1.6935540876
H   -2.2328191708  -1.3368040542   1.7095822976
C   -2.2338213305   0.7238406167   1.1825680751
C   -1.5308754438   1.9267950178   1.1518968718
H   -1.9965687720   2.8289262041   0.7691950156
C   -0.2078430334   1.9623540769   1.6008454392
C    0.3954676238   0.8007537449   2.0763460214
H    1.4259724527   0.8155643872   2.4130136075
C   -0.3120988098  -0.3969449312   2.1284488126
O   -0.0989381928   4.3446827898   1.3268018227
C    0.5910923458   3.1899901869   1.5187287205
N    1.8666914809   3.2529255841   1.5992352565
C    2.2567239147   4.6756226668   1.4501504787
C    0.8916891250   5.4116013607   1.4109558933
H    0.7682848309   6.0609304821   0.5398305755
H    0.6890217609   5.9789553500   2.3261475272
C    3.0989504286   5.1067527168   2.6471334754
H    4.0388519282   4.5456244836   2.6767568930
H    3.3383258847   6.1741620064   2.5775354439
H    2.5598473513   4.9318505986   3.5841158680
C    3.0326469391   4.8486539058   0.1444146694
H    3.3350007621   5.8949201625   0.0205707348
H    3.9365027808   4.2292016813   0.1469279958
H    2.4160184253   4.5617837892  -0.7140003862
C   -3.6158259138   0.5770024878   0.6240912608
O   -4.4217049383  -0.2086870465   1.1258093304
N   -3.8868535940   1.3400054638  -0.4677676751
H   -3.1287962945   1.8372257240  -0.9391036595
C   -5.1373721924   1.1798718049  -1.2048842132
H   -5.8658957428   0.7438565389  -0.5165693332
C   -5.6276239499   2.5131751234  -1.7502800478
H   -5.8243380183   3.2039623450  -0.9250047595
H   -6.5547597513   2.3692921569  -2.3148337511
H   -4.8846215342   2.9545887330  -2.4210403647
C   -4.8927245779   0.1946656963  -2.3528413435
O   -4.2650428893   0.4653480095  -3.3551066243
O   -5.4537293614  -0.9957935729  -2.1069712369
C   -5.2459529893  -2.0136652660  -3.1194323572
H   -5.7724783614  -2.8958998632  -2.7532544714
H   -5.6719764179  -1.6880206715  -4.0730697446
H   -4.1788496904  -2.2176414994  -3.2300830821
C    0.4440684122  -1.5945597436   2.6170709120
O    1.5933673542  -1.4805901140   3.0553579504
N   -0.1774149288  -2.7992104223   2.5786064198
H   -1.0082525534  -2.9503188138   2.0129012369
C    0.5639496117  -3.9671605923   3.0127002431
H    1.0372904749  -3.7433090904   3.9748294918
C   -0.3631500696  -5.1709359828   3.1690749123
H    0.2078295318  -6.0463951613   3.4907210508
H   -0.8720240728  -5.4066006397   2.2306668014
H   -1.1207011805  -4.9513245637   3.9273801666
C    1.6868738180  -4.2811077881   2.0238163424
O    1.6359565228  -4.0879495463   0.8227217193
O    2.7291051992  -4.8382334623   2.6399989972
C    3.8469992403  -5.2026243105   1.7884573283
H    3.5356142672  -5.9504822547   1.0541865239
H    4.2328779656  -4.3155800197   1.2786170385
H    4.5989883657  -5.6156761421   2.4609259051
  116
G(CENSO)=       -3013.53310009  G(xTB)=       -3012.72056591        !CONF27
C   -0.1262510717  -1.6549723303  -1.7301520777
H   -0.2532616803  -2.7326690967  -1.7329649957
C   -1.2292430312  -0.8622064481  -1.4048000557
C   -1.0860879152   0.5236143323  -1.3469384887
H   -1.8983634620   1.1739053347  -1.0329839113
C    0.1425491271   1.1123563893  -1.6631348790
C    1.2261365927   0.3157240447  -2.0310371234
H    2.1890659883   0.7620350791  -2.2516271770
C    1.1004378860  -1.0711109000  -2.0283561065
O    1.4630676157   3.0548559712  -2.0731786056
C    0.3433741485   2.5559453567  -1.4884607523
N   -0.3968604189   3.3548777543  -0.8153769592
C    0.2179267478   4.7073077900  -0.9249002532
C    1.5940883849   4.4117490925  -1.5650229193
H    2.4064766937   4.4128125526  -0.8285506265
H    1.8418780404   5.0664054442  -2.4047192512
C   -0.6534457041   5.5685452400  -1.8401903043
H   -0.2168491814   6.5682822644  -1.9461053960
H   -0.7327289171   5.1171683354  -2.8356989917
H   -1.6621220575   5.6753830508  -1.4284323698
C    0.3728443637   5.3379138302   0.4534486417
H   -0.6044303342   5.5260106289   0.9075474734
H    0.9516085396   4.6827752586   1.1127566535
H    0.8994196569   6.2958585321   0.3700672499
C   -2.4903623744  -1.5948274126  -1.0407271808
O   -2.4766601836  -2.8203546122  -0.8770460056
N   -3.6131395519  -0.8590147328  -0.9053295528
H   -3.6043045704   0.1451207527  -1.0180865095
C   -4.8703000928  -1.4641826027  -0.5076524681
H   -4.8543761563  -2.5068975217  -0.8579054916
C   -5.0526645388  -1.4649508905   1.0128179762
H   -4.2123646304  -1.9972605358   1.4687545742
H   -5.9775616326  -1.9735811056   1.2948987731
H   -5.0691797432  -0.4434676433   1.4043294227
C   -6.0019442922  -0.7908446685  -1.2732442261
O   -5.8622711583  -0.0901356417  -2.2511975768
O   -7.1938438531  -1.1204038400  -0.7501018357
C   -8.3493214942  -0.5974599005  -1.4482214735
H   -8.3262978201   0.4958442713  -1.4636570426
H   -8.3791405509  -0.9795000600  -2.4725515339
H   -9.2128260577  -0.9520396184  -0.8843586427
C    2.3440271877  -1.8744509315  -2.2338039178
O    3.2699204580  -1.4756742166  -2.9475482062
N    2.4072017171  -3.0349247568  -1.5373170356
H    1.7560287312  -3.2016526962  -0.7646426375
C    3.6405299549  -3.8079524125  -1.5463712744
H    3.5684501121  -4.5108733756  -0.7033552115
C    3.8246737238  -4.6023236871  -2.8359601937
H    4.6990110639  -5.2544901632  -2.7682509912
H    3.9479529067  -3.9366468883  -3.6934326285
H    2.9404673749  -5.2257589541  -2.9991338528
C    4.8083164057  -2.8891609038  -1.1745653027
O    4.7484505318  -2.0518879632  -0.2928692342
O    5.9204014208  -3.1651436426  -1.8562760350
C    7.0746403848  -2.3507942949  -1.5331949216
H    7.8812948969  -2.7313607815  -2.1603361525
H    6.8699316126  -1.3028566327  -1.7707601068
H    7.3309163544  -2.4514251187  -0.4750960517
C    0.2583742225   1.2824848328   1.7501747737
H    0.3626091686   2.3623478677   1.7548517670
C   -0.9552436898   0.6693845456   2.0481641480
C   -1.0493385683  -0.7216672382   2.0485901375
H   -2.0026561094  -1.1891945067   2.2691173950
C    0.0585011448  -1.4921607208   1.7028078917
C    1.2732374185  -0.8739233539   1.3923957996
H    2.1130948767  -1.5105454088   1.1300745448
C    1.3794636513   0.5144953241   1.4225839213
O   -1.1501468319  -3.5086849947   2.1579041677
C   -0.0696444038  -2.9463739634   1.5641897294
N    0.7314969489  -3.7103133446   0.9193437239
C    0.2324414091  -5.1007411653   1.0855384601
C   -1.1810178511  -4.8822857949   1.6692381991
H   -1.4199072296  -5.5360602968   2.5117169960
H   -1.9643432513  -4.9408561357   0.9046979536
C    0.1941735379  -5.8195450726  -0.2569954154
H   -0.4002397496  -5.2569188838  -0.9841979491
H    1.2071888221  -5.9465937176  -0.6542298649
H   -0.2521097991  -6.8139532779  -0.1417597496
C    1.1478720590  -5.8258922499   2.0740986987
H    2.1773652638  -5.8438438669   1.7011141280
H    1.1425923809  -5.3230831202   3.0478636872
H    0.8123025952  -6.8597202640   2.2147298885
C   -2.2154558280   1.4362007341   2.2894239431
O   -3.1388052798   0.9632973633   2.9575208613
N   -2.2968320129   2.6626073615   1.7074840369
H   -1.6643328534   2.8901135082   0.9370380580
C   -3.5681596313   3.3588254043   1.7640553533
H   -3.9090404471   3.3960561114   2.8044274230
C   -3.4435035691   4.7764948552   1.2094455227
H   -4.4157330908   5.2762854336   1.2383113805
H   -3.0901148201   4.7585277659   0.1735118207
H   -2.7418181022   5.3536174453   1.8177212109
C   -4.6234726671   2.6038082444   0.9578631499
O   -4.3910305306   1.9059888704  -0.0084150271
O   -5.8523739618   2.8671609230   1.4137415686
C   -6.9441578295   2.2850781112   0.6566494725
H   -7.8542120356   2.6586154467   1.1270958999
H   -6.8914846549   2.6045385978  -0.3875195856
H   -6.9039326171   1.1945443595   0.7225250690
C    2.6285853950   1.2624127123   1.0568417452
O    2.6793347924   2.4947693541   1.1595906957
N    3.6837233717   0.5452975518   0.6185352182
H    3.6326352733  -0.4525950992   0.4585285696
C    4.9171038413   1.2027196656   0.2019621402
H    5.6980229420   0.4296570623   0.2381889666
C    4.8354458527   1.7618373019  -1.2131427722
H    5.7920277854   2.2065731581  -1.5004681618
H    4.0585056175   2.5279996122  -1.2821202490
H    4.6017106408   0.9515034559  -1.9106408163
C    5.3527476154   2.2664878629   1.2082090423
O    5.8193216422   3.3426154373   0.9053134678
O    5.2639993018   1.8131672995   2.4692616861
C    5.6575071118   2.7524732086   3.4942937202
H    6.7127389485   3.0203157865   3.3864359293
H    5.0400546784   3.6539042811   3.4399573932
H    5.4922534079   2.2369202262   4.4411541342
  116
G(CENSO)=       -3013.53300218  G(xTB)=       -3012.72000194        !CONF28
C   -0.2459185867  -1.4880578754  -1.7883492571
H   -0.4153314379  -2.5574649485  -1.8649459014
C   -1.3129104876  -0.5963404557  -1.7295849274
C   -1.0781448184   0.7699020970  -1.5912212336
H   -1.9159176817   1.4588563443  -1.5207682230
C    0.2333386102   1.2375783127  -1.5024020838
C    1.3054273692   0.3492399176  -1.6075598977
H    2.3097401422   0.7492061744  -1.5191393199
C    1.0683866133  -1.0179990737  -1.7427609640
O    1.7061275004   3.1350819013  -1.5272602544
C    0.4815020284   2.6487929439  -1.1860349985
N   -0.3398995106   3.4294603063  -0.5969074118
C    0.2994305518   4.7666015129  -0.5240805097
C    1.7574853441   4.4803821391  -0.9646068948
H    2.4548629662   4.4597240774  -0.1201921839
H    2.1203127815   5.1578689411  -1.7427905235
C   -0.4235112417   5.6903775489  -1.5061788063
H    0.0175643698   6.6936202891  -1.4822868963
H   -0.3517665708   5.3013223643  -2.5281926232
H   -1.4838380436   5.7705172918  -1.2431245395
C    0.2365985544   5.3169999919   0.8959118529
H    0.7351533967   4.6384942186   1.5948444317
H    0.7371992538   6.2911407728   0.9435555780
H   -0.8033684332   5.4515131088   1.2111932645
C   -2.7365286518  -1.0549181182  -1.7598077384
O   -3.5936025773  -0.4577235425  -2.4148762432
N   -3.0249657926  -2.1398527295  -1.0007747573
H   -2.3328777769  -2.5112426440  -0.3469574179
C   -4.4146601231  -2.5123675981  -0.8208903225
H   -4.8631951648  -2.7517183404  -1.7930839439
C   -4.5302694469  -3.7171706629   0.1120444823
H   -5.5796896289  -4.0011124294   0.2267734562
H   -4.1195069886  -3.4850957830   1.1001963860
H   -3.9862605968  -4.5684806400  -0.3074246629
C   -5.2055932341  -1.3441922922  -0.2252529736
O   -4.7482447602  -0.4708745940   0.4773414446
O   -6.5076270330  -1.4643233402  -0.5332828534
C   -7.3851571178  -0.4905312204   0.0804085281
H   -7.0983385524   0.5216521520  -0.2159586492
H   -8.3848417598  -0.7265964106  -0.2862942148
H   -7.3468460373  -0.5786168363   1.1701423699
C    2.1545632738  -2.0454767137  -1.6995259537
O    1.8856955153  -3.2428322937  -1.5554830917
N    3.4400910624  -1.6225104837  -1.8124662135
H    3.6807614546  -0.6391790147  -1.7517473044
C    4.5075762340  -2.5772254054  -1.5818851588
H    4.2969973759  -3.4892656617  -2.1494841330
C    5.8553613798  -1.9995787501  -2.0094043245
H    6.6474629335  -2.7359986826  -1.8470662240
H    6.0955580406  -1.0940026717  -1.4441917724
H    5.8262218399  -1.7493334858  -3.0742247925
C    4.5562160474  -2.9477824542  -0.1005882450
O    4.3196863772  -2.1760596896   0.8103525549
O    4.9425806311  -4.2118766789   0.0759628285
C    5.0749711144  -4.6452884308   1.4546435445
H    5.3492887667  -5.6989647472   1.4011329011
H    5.8576489445  -4.0703787162   1.9573167529
H    4.1249198428  -4.5204029358   1.9811387551
C    0.0725774273   1.2970838654   1.9738930802
H    0.0905813764   2.3791719816   2.0486838162
C   -1.1282501639   0.5973596984   2.0396368889
C   -1.1330598628  -0.7894184863   1.9191911479
H   -2.0725719879  -1.3322647945   1.9585468634
C    0.0677554468  -1.4710715041   1.7232898433
C    1.2768527884  -0.7727994470   1.6852789877
H    2.1886360726  -1.3414747372   1.5313889570
C    1.2810397049   0.6169220476   1.7996889189
O    1.1931689694  -3.5861280685   1.7451856482
C    0.0521901854  -2.9126648573   1.4524530307
N   -0.9244735580  -3.5598574472   0.9398994395
C   -0.5095200209  -4.9838383786   0.8539863816
C    0.9963476939  -4.9318672856   1.2216643598
H    1.6490866649  -5.0461819536   0.3492696250
H    1.2783502495  -5.6422008021   2.0039980189
C   -1.3135135781  -5.7881039199   1.8767321222
H   -1.0141596294  -6.8422374953   1.8502044462
H   -1.1456835321  -5.4043570479   2.8894419287
H   -2.3847679786  -5.7284737772   1.6571265554
C   -0.7262950813  -5.5145805925  -0.5586251336
H   -1.7896195569  -5.4947795912  -0.8199317867
H   -0.1702290020  -4.9125643527  -1.2838289719
H   -0.3774986636  -6.5515745987  -0.6296487868
C   -2.4486482735   1.2857637091   2.2211675988
O   -3.2603840358   0.8777745864   3.0524020288
N   -2.6614261574   2.3413555259   1.3977050251
H   -1.9584637200   2.6016086518   0.7040753885
C   -3.9422028040   3.0214816134   1.3571022554
H   -4.6164776466   2.4926179889   2.0376549823
C   -3.8262279414   4.4935184032   1.7764366639
H   -3.1775359137   5.0398719772   1.0834953207
H   -3.3998070640   4.5542700428   2.7821447376
H   -4.8114407530   4.9697723209   1.7828293631
C   -4.5126754341   2.9622698908  -0.0534113384
O   -3.8529875672   2.8999362003  -1.0678946606
O   -5.8504868731   3.0662316362  -0.0324793105
C   -6.4858545599   3.1358067551  -1.3333991298
H   -7.5568891365   3.1791184029  -1.1330068211
H   -6.1617735134   4.0364198795  -1.8632298743
H   -6.2389802110   2.2520629679  -1.9281810607
C    2.5086861986   1.4609718214   1.6329491668
O    2.4601921940   2.6831172952   1.8008077933
N    3.6587985597   0.8320413963   1.2738495505
H    3.6716420607  -0.1512391450   1.0236681680
C    4.8505624659   1.6030193729   0.9663643557
H    4.8272449090   2.5193405101   1.5617582832
C    6.1144416085   0.8015424004   1.2721142192
H    7.0034789629   1.3908997134   1.0267477564
H    6.1388100278  -0.1265337364   0.6931740921
H    6.1421050643   0.5524516882   2.3369973360
C    4.8510055343   1.9891141424  -0.5125610369
O    4.6183087933   1.2142029841  -1.4231992092
O    5.1804372091   3.2680246262  -0.6923147838
C    5.2561639295   3.7171232185  -2.0711014957
H    5.4181115183   4.7937087144  -2.0151006116
H    6.0949045221   3.2300379045  -2.5765681024
H    4.3247312875   3.4914408837  -2.5957769341
  116
G(CENSO)=       -3013.53294907  G(xTB)=       -3012.71944116        !CONF29
C   -0.4160861147  -0.5001967109  -1.6816381368
H   -1.1341614080  -1.3129643689  -1.6521754091
C   -0.7969212926   0.8373429487  -1.7362545220
C    0.1872945434   1.8269723861  -1.7550608054
H   -0.1163776335   2.8674183541  -1.7715784805
C    1.5371544676   1.4779645048  -1.7354877049
C    1.9114130421   0.1321531337  -1.6720486171
H    2.9697208069  -0.1079643124  -1.6638600292
C    0.9324091998  -0.8562747467  -1.6251512762
O    2.1384559024   3.7777446833  -2.0115132399
C    2.5725672495   2.5195352840  -1.7234451107
N    3.8131604169   2.3477236108  -1.4662924895
C    4.4770923560   3.6657858314  -1.6390409846
C    3.2841579937   4.6425531752  -1.7740047022
H    3.3685908126   5.3340656640  -2.6169103074
H    3.0943362488   5.2020808779  -0.8500131389
C    5.3423600071   4.0064840035  -0.4314138141
H    6.1741671640   3.3011237504  -0.3398626295
H    5.7568024583   5.0155379331  -0.5418064644
H    4.7511884781   3.9755225195   0.4898542345
C    5.3181003833   3.6143362334  -2.9157231972
H    5.8209562328   4.5743795676  -3.0799806445
H    6.0820109689   2.8331062998  -2.8361331777
H    4.6892705762   3.3970666876  -3.7865599131
C   -2.2287597909   1.2943084862  -1.7153076739
O   -2.5019298334   2.4972254964  -1.6929840014
N   -3.1777256526   0.3243985267  -1.7220761659
H   -2.9255056371  -0.6571425738  -1.7561539566
C   -4.5921960422   0.6319858907  -1.7411447266
H   -4.6945180312   1.7208634903  -1.7802828770
C   -5.2810334595  -0.0036358642  -2.9573678180
H   -4.8118451592   0.3669747243  -3.8732729766
H   -6.3432948671   0.2553617046  -2.9762000251
H   -5.1840402391  -1.0943782886  -2.9285469255
C   -5.2667879923   0.1324743474  -0.4703732011
O   -4.8386469016  -0.7462774439   0.2540271668
O   -6.4384301578   0.7423047802  -0.2846005025
C   -7.1976607774   0.3152530331   0.8743571845
H   -8.1003274364   0.9264358095   0.8715088537
H   -7.4550073649  -0.7442159671   0.7883560863
H   -6.6194059923   0.4850075597   1.7866818128
C    1.2198454663  -2.3154962451  -1.4159160338
O    0.3813754958  -3.1742537776  -1.7041873751
N    2.4180723470  -2.6014345678  -0.8517921130
H    3.0458847272  -1.8512402623  -0.5842041245
C    2.7659921583  -3.9341273996  -0.4007123878
H    2.0364239756  -4.6306414882  -0.8247048235
C    4.1812947871  -4.3209609869  -0.8459342303
H    4.9215644646  -3.6255049370  -0.4365953975
H    4.2411086858  -4.2947125077  -1.9378800513
H    4.4204422521  -5.3318118624  -0.5037741111
C    2.6740151348  -4.0926372410   1.1160043526
O    2.5464412602  -5.1667229878   1.6598498158
O    2.8280397365  -2.9309038846   1.7753082628
C    2.7486324177  -3.0178139481   3.2207009587
H    1.8070322666  -3.4862739344   3.5160351598
H    3.5940091768  -3.5920512195   3.6102478785
H    2.7906538799  -1.9882523056   3.5799886573
C    0.3876458312  -0.4037570579   1.6825675176
H    1.0961566187  -1.2250602481   1.6419972400
C   -0.9633396676  -0.7487840664   1.6125373373
C   -1.9361775458   0.2434981813   1.6725249190
H   -2.9956717826   0.0094703347   1.6434199172
C   -1.5530550243   1.5854721045   1.7696350638
C   -0.2013576239   1.9246844954   1.8096446628
H    0.1088076536   2.9619099010   1.8617342655
C    0.7771888628   0.9289215482   1.7749285597
O   -2.1226538569   3.9100828194   1.8453825771
C   -2.5845742029   2.6304934147   1.7814664889
N   -3.8482384912   2.4423105922   1.7409870679
C   -4.4859015403   3.7788514896   1.8541902861
C   -3.2975156793   4.7471353322   1.6535200759
H   -3.2586917960   5.5614769966   2.3820466946
H   -3.2548472889   5.1525071663   0.6351018811
C   -5.5547788619   3.9661897934   0.7851765279
H   -5.9478275050   4.9890592223   0.8225987924
H   -5.1411314257   3.7910151125  -0.2133384773
H   -6.3871150140   3.2737404453   0.9453554544
C   -5.0858843793   3.9043161544   3.2562997950
H   -5.8296442009   3.1182319909   3.4247879844
H   -4.3063139657   3.8125402359   4.0211329667
H   -5.5767569085   4.8771795010   3.3750587318
C   -1.2551269477  -2.2022811660   1.3743878422
O   -0.4270107052  -3.0675177096   1.6697660021
N   -2.4423524608  -2.4737474860   0.7793945125
H   -3.0582988143  -1.7171955709   0.4964013270
C   -2.7579335954  -3.7876980978   0.2557607921
H   -2.0089452200  -4.4899723648   0.6319848984
C   -4.1642521429  -4.2353884631   0.6698127353
H   -4.9172623541  -3.5320212320   0.2996102385
H   -4.2271816006  -4.2766185210   1.7611368291
H   -4.3819220136  -5.2294845403   0.2678418856
C   -2.6815309539  -3.7546494835  -1.2686072767
O   -2.9441592378  -2.7810797702  -1.9520287079
O   -2.3585785190  -4.9477747157  -1.7624363162
C   -2.2739535819  -5.0313816336  -3.2077497712
H   -3.2508202965  -4.8312398880  -3.6568944008
H   -1.5350929211  -4.3162721779  -3.5779979760
H   -1.9590589171  -6.0534275240  -3.4195249016
C    2.2119215567   1.3737228858   1.8106809147
O    2.5024339301   2.5524105103   2.0278415681
N    3.1496844794   0.4177546672   1.5933207602
H    2.8799768904  -0.5364416668   1.4001086033
C    4.5682986216   0.7119333486   1.6017571274
H    4.6815944088   1.7988937867   1.5568019907
C    5.2566429981   0.1664619403   2.8629109676
H    4.7747449145   0.5908253419   3.7485482612
H    6.3155678267   0.4408595878   2.8732057847
H    5.1745374866  -0.9255096692   2.9048116506
C    5.2241893505   0.1009205838   0.3755127646
O    4.7890240356  -0.8517695841  -0.2456322115
O    6.3891604026   0.6889302219   0.1115839583
C    7.1215199957   0.1646255749  -1.0242638462
H    7.9792943122   0.8266414869  -1.1452100405
H    7.4536923292  -0.8573419865  -0.8200594784
H    6.4931306652   0.1794536135  -1.9183412615
  116
G(CENSO)=       -3013.53289074  G(xTB)=       -3012.71997104        !CONF30
C   -0.3149593761  -1.4682969640  -1.5909164473
H   -0.4394512302  -2.5463785161  -1.5820582595
C   -1.3978332975  -0.6784256921  -1.1989494826
C   -1.2599388829   0.7058511759  -1.1755098327
H   -2.0654927245   1.3575154971  -0.8535174486
C   -0.0533911834   1.2984867809  -1.5548384252
C    1.0158549083   0.5088107517  -1.9722862396
H    1.9651446429   0.9573203158  -2.2439975960
C    0.8914041885  -0.8805379124  -1.9613283022
O    1.1157901477   3.3276729906  -2.0649887129
C    0.1133815542   2.7436141221  -1.3667751893
N   -0.5805751420   3.4672636505  -0.5709912793
C   -0.0541051588   4.8511822133  -0.6524714395
C    1.1447153222   4.7200162574  -1.6317502261
H    2.1117937395   4.9003134801  -1.1508893986
H    1.0496987741   5.3486135549  -2.5222430051
C   -1.1477844503   5.7648190290  -1.2031677236
H   -2.0178728946   5.7645043890  -0.5366413576
H   -0.7794606918   6.7935413720  -1.2886660422
H   -1.4716808903   5.4275774402  -2.1941800466
C    0.4055637154   5.3044858146   0.7312129568
H   -0.4349921074   5.3206087229   1.4327877027
H    1.1736135463   4.6274497433   1.1194072833
H    0.8255976647   6.3155758827   0.6771720584
C   -2.6174523746  -1.3947319158  -0.7018732537
O   -2.6771214277  -2.6303264607  -0.7144148067
N   -3.6258050541  -0.6516471244  -0.1954790001
H   -3.6260800868   0.3620535737  -0.2300291584
C   -4.7911293809  -1.3168418227   0.3597025774
H   -4.4758954044  -1.9921978192   1.1660176824
C   -5.7761064455  -0.2852475460   0.9080407478
H   -5.2913282285   0.3055476416   1.6921162639
H   -6.6402444554  -0.7950627238   1.3425972440
H   -6.1238394593   0.3849972408   0.1152502505
C   -5.5049156353  -2.2101546401  -0.6517933258
O   -6.1114826208  -3.2118992548  -0.3371001059
O   -5.4543428076  -1.7175353405  -1.8969325199
C   -6.1427272491  -2.4964870818  -2.9034283334
H   -5.9814303802  -1.9658252512  -3.8424318203
H   -5.7199042902  -3.5037008446  -2.9572196036
H   -7.2111141205  -2.5550869270  -2.6764285770
C    2.1174414483  -1.6890701893  -2.2422783250
O    3.0164397342  -1.2769732597  -2.9829362057
N    2.1963894004  -2.8740114073  -1.5914019738
H    1.5633101768  -3.0857742739  -0.8159402126
C    3.3922933275  -3.6929193372  -1.7185514487
H    3.3457408170  -4.4298290267  -0.9031629029
C    3.4542594856  -4.4338973125  -3.0510888186
H    4.3031838882  -5.1217673427  -3.0724504676
H    3.5465676236  -3.7343880691  -3.8853419582
H    2.5355843077  -5.0144195311  -3.1783757721
C    4.6218773274  -2.8428671094  -1.3883991940
O    4.6626031494  -2.0528442756  -0.4631355684
O    5.6687869516  -3.1272078472  -2.1635509637
C    6.8811448805  -2.3859672412  -1.8799733026
H    7.2104896366  -2.5696279072  -0.8536532113
H    7.6196354178  -2.7572603568  -2.5909487463
H    6.7098670686  -1.3163425054  -2.0318379933
C    0.1875031672   1.1603181635   1.8730468251
H    0.2889426139   2.2411128964   1.8807159885
C   -1.0137771868   0.5407627214   2.2044296329
C   -1.1025255293  -0.8505015385   2.1989426045
H   -2.0464099639  -1.3256645555   2.4432612274
C   -0.0052790396  -1.6116458874   1.8004723546
C    1.1988130933  -0.9866410810   1.4613288364
H    2.0317090130  -1.6159602795   1.1623305254
C    1.3016278158   0.4011339685   1.5051509654
O   -1.1991095023  -3.6467167402   2.2202239755
C   -0.1471941694  -3.0576160326   1.6025963589
N    0.6100268468  -3.7856109482   0.8687663292
C    0.1064102724  -5.1802955667   0.9769906058
C   -1.2688171474  -4.9898116051   1.6556839397
H   -1.4622344067  -5.6905283030   2.4716319870
H   -2.0977370165  -5.0024249204   0.9383050637
C   -0.0197121612  -5.8106762065  -0.4039384187
H   -0.6415511129  -5.1918524201  -1.0591580833
H    0.9669775869  -5.9299575027  -0.8646450657
H   -0.4797211831  -6.8025253662  -0.3270025532
C    1.0681303947  -5.9744354483   1.8629355148
H    0.7289352862  -7.0124207201   1.9559511770
H    2.0749331256  -5.9769038824   1.4320415220
H    1.1230318953  -5.5354609642   2.8655745241
C   -2.2750094296   1.3080063958   2.4568555577
O   -3.1615276549   0.8671064618   3.1928412856
N   -2.3743194120   2.4789850548   1.7792860243
H   -1.6738714974   2.7265014005   1.0756668978
C   -3.5884148289   3.2736180717   1.7993490523
H   -4.3281360656   2.6984932769   2.3770249977
C   -3.3847736199   4.6333302226   2.4626115737
H   -4.3367017182   5.1581823073   2.5745191714
H   -2.7085117548   5.2642334438   1.8783932251
H   -2.9526255256   4.4823060695   3.4561350718
C   -4.1506563096   3.3312696324   0.3807063349
O   -4.0935006163   2.4101115703  -0.4141956519
O   -4.7487748806   4.4929135801   0.1160224658
C   -5.3414746976   4.6118756932  -1.2029183002
H   -4.5753175180   4.4838395070  -1.9722351616
H   -6.1286913723   3.8643989909  -1.3327331829
H   -5.7589099185   5.6182196605  -1.2407023762
C    2.5336135689   1.1623534532   1.1109890209
O    2.5936923922   2.3888029973   1.2663574140
N    3.5629515196   0.4659082944   0.5879960331
H    3.5026646282  -0.5238151907   0.3847672729
C    4.7800569217   1.1431768058   0.1549436804
H    5.5567382362   0.3666952249   0.1097299710
C    4.6387170572   1.7859570017  -1.2195901770
H    5.5840407182   2.2447001251  -1.5216447753
H    3.8647222242   2.5585558290  -1.2082493050
H    4.3708063497   1.0187851950  -1.9529070743
C    5.2679632112   2.1428364206   1.2021983245
O    5.7350830644   3.2301904453   0.9432353369
O    5.2239818298   1.6180713778   2.4376173904
C    5.6730409639   2.4901946119   3.4985318963
H    5.5454967361   1.9189072083   4.4188702183
H    6.7249398024   2.7564317279   3.3589607099
H    5.0627461072   3.3976931829   3.5274878385
  116
G(CENSO)=       -3013.53273339  G(xTB)=       -3012.71954750        !CONF31
C    0.0292922615  -0.6839255975  -1.2990912173
H   -0.5326107079  -1.6125642867  -1.2477626564
C   -0.6118623897   0.5539311571  -1.4076903659
C    0.1527563398   1.7211237125  -1.4490259117
H   -0.3569656584   2.6765836092  -1.4997563495
C    1.5462031178   1.6577932211  -1.4321109346
C    2.1800974885   0.4173842686  -1.3694535117
H    3.2640273749   0.3580692836  -1.3754188180
C    1.4252526234  -0.7469619431  -1.2775871355
O    1.6703337027   4.0515089904  -1.4190037961
C    2.3596003786   2.8798169260  -1.4329728523
N    3.6356276539   2.9211903798  -1.4342202033
C    4.0271802104   4.3502324370  -1.4382859929
C    2.6776877756   5.0874169046  -1.2398124255
H    2.4918147426   5.8722444894  -1.9787004713
H    2.5617835846   5.4922323027  -0.2280731227
C    4.9998076132   4.6280045345  -0.2959700857
H    5.9227319556   4.0535711087  -0.4306983620
H    5.2591907134   5.6929889677  -0.2690341773
H    4.5505625992   4.3547625751   0.6644126955
C    4.6607417813   4.6791809956  -2.7912440669
H    5.5486052353   4.0603604373  -2.9581422360
H    3.9514457508   4.4933149269  -3.6056716763
H    4.9608136582   5.7329089342  -2.8252022794
C   -2.1024568834   0.7334665325  -1.4816480852
O   -2.5992025859   1.8613660333  -1.5458542608
N   -2.8772239161  -0.3812282428  -1.5210928059
H   -2.4969274230  -1.3119182128  -1.3835989266
C   -4.2969794014  -0.2662627218  -1.7999001296
H   -4.4482983978   0.5834362838  -2.4729831998
C   -4.8193778023  -1.5498463604  -2.4486839237
H   -4.2827202682  -1.7337482704  -3.3841997283
H   -5.8860632983  -1.4518142898  -2.6717137648
H   -4.6774812201  -2.4099664111  -1.7869842729
C   -5.1096717653  -0.0093675863  -0.5343244935
O   -4.9329883231  -0.5739582710   0.5310743034
O   -6.1013538918   0.8518630138  -0.7568970382
C   -7.0142673538   1.0708840018   0.3502644505
H   -7.6450275221   1.9059247031   0.0448231869
H   -7.6194610675   0.1741074034   0.5124024348
H   -6.4601585024   1.3137661754   1.2592535619
C    2.1788026648  -2.0357443297  -1.1659519001
O    3.2243870683  -2.2215707014  -1.7966674280
N    1.6713124196  -2.9677591620  -0.3291309702
H    0.8880797714  -2.7552974781   0.2843084919
C    2.4225120485  -4.1888564117  -0.1018972373
H    3.4295330213  -3.9406266664   0.2591936982
C    1.7099731915  -5.0745401948   0.9187113452
H    0.7105198724  -5.3513753742   0.5673215903
H    1.6126487084  -4.5456913863   1.8710911051
H    2.2890685931  -5.9869929543   1.0867574086
C    2.5749594525  -4.9602499768  -1.4091914368
O    1.7259291271  -5.0512633059  -2.2695301712
O    3.7538677367  -5.5990901611  -1.4423635842
C    3.9784469142  -6.4360561179  -2.6017305271
H    3.2190072849  -7.2211802125  -2.6591670346
H    3.9573284561  -5.8324910393  -3.5134737895
H    4.9672783883  -6.8728946625  -2.4580031744
C    0.2186184761   0.0156491338   1.9594228807
H    0.9411028937  -0.7934565947   1.9882649958
C   -1.1228079412  -0.3509020434   1.8551498774
C   -2.1043163126   0.6378580077   1.7763144691
H   -3.1554837420   0.3916359865   1.6838394660
C   -1.7332810387   1.9841875788   1.7669701328
C   -0.3880950530   2.3397502949   1.8657537345
H   -0.0946801544   3.3831187442   1.8239545587
C    0.5942643307   1.3581006998   1.9672606671
O   -4.0288961329   2.6031432005   1.4312055096
C   -2.7378653912   3.0295783891   1.5360962759
N   -2.4964795954   4.2751744313   1.4006303571
C   -3.7958396589   4.9521115688   1.1802108538
C   -4.7802340137   3.7705011766   0.9919405923
H   -5.0549431161   3.6149348061  -0.0584209629
H   -5.6816072839   3.8489472596   1.6062262524
C   -4.1318178391   5.7772072297   2.4235096275
H   -5.0860543447   6.2993494810   2.2880284954
H   -4.2098744688   5.1321100235   3.3060118571
H   -3.3520719537   6.5233188238   2.6085864626
C   -3.7220521196   5.8334201812  -0.0616111717
H   -4.7011858331   6.2809170484  -0.2692061682
H   -2.9985878990   6.6422720321   0.0844273091
H   -3.4160751614   5.2461199547  -0.9338300967
C   -1.4003675447  -1.8143840230   1.7149982609
O   -0.4773699692  -2.6437063334   1.7734714330
N   -2.6741476750  -2.2117335419   1.5101037637
H   -3.3936648843  -1.5492111410   1.2285700089
C   -2.9395638987  -3.6175296657   1.2693401286
H   -2.4704120755  -4.2115339852   2.0615577125
C   -4.4450304585  -3.8843585471   1.2460120723
H   -4.8922809824  -3.5583510413   2.1898186418
H   -4.6317171195  -4.9543578650   1.1234171241
H   -4.9290951587  -3.3462452894   0.4252857850
C   -2.3275445956  -4.0576830642  -0.0597660044
O   -2.1524126784  -3.3316564124  -1.0213572884
O   -2.0665229818  -5.3636458221  -0.0568244855
C   -1.5638944291  -5.9142077289  -1.3051413164
H   -2.3311979805  -5.8370200437  -2.0807432662
H   -0.6586067519  -5.3876383382  -1.6174016238
H   -1.3445264771  -6.9602036609  -1.0889463927
C    2.0269816226   1.8117266110   1.9190230211
O    2.3133490985   2.9984034890   1.7439089077
N    2.9663386568   0.8456628344   2.0285827992
H    2.7008572098  -0.1230344548   2.1364110296
C    4.3468641111   1.0642635611   1.6303526566
H    4.3659245400   1.8206252701   0.8353218910
C    5.2376959468   1.5183272296   2.7934929160
H    4.8343047856   2.4435122011   3.2147017531
H    6.2569735588   1.7082998032   2.4439926183
H    5.2654836846   0.7551805514   3.5785719080
C    4.8542740055  -0.2555432462   1.0692440142
O    4.3597043676  -1.3372473825   1.3207081168
O    5.9264639191  -0.0758892750   0.2968432998
C    6.5006848732  -1.2861172844  -0.2661178282
H    5.7502166776  -1.8114287717  -0.8632762449
H    7.3260114918  -0.9473847350  -0.8925971311
H    6.8680241400  -1.9354754306   0.5334383643
  116
G(CENSO)=       -3013.53273001  G(xTB)=       -3012.72030818        !CONF32
C   -0.5742731851  -1.1531366315  -2.0012083246
H   -0.8004229914  -2.2127049064  -2.0582421331
C   -1.5874457136  -0.2001005621  -2.0140400783
C   -1.2662933243   1.1555337206  -1.9844649674
H   -2.0612441296   1.8921937430  -2.0036689463
C    0.0637402695   1.5515297700  -1.8625952253
C    1.0812330977   0.5918973280  -1.8256697737
H    2.1090470578   0.9358228292  -1.7536271303
C    0.7652894274  -0.7613782170  -1.9121015122
O   -0.5726032785   3.8545420671  -2.0264459304
C    0.3902881741   2.9679359035  -1.6722401528
N    1.4799483063   3.4252118695  -1.1783613764
C    1.3850836393   4.9077335123  -1.2041208612
C   -0.1058972627   5.1469613864  -1.5383465832
H   -0.2701601544   5.8854030174  -2.3272148769
H   -0.6996753760   5.4007885508  -0.6524023981
C    1.7656795283   5.4896530843   0.1518238683
H    1.6200364493   6.5759164823   0.1511457474
H    1.1480556417   5.0599237042   0.9476260157
H    2.8188235343   5.2885281203   0.3764687007
C    2.3053275728   5.4322566104  -2.3077234996
H    2.2585776701   6.5262721115  -2.3526827052
H    3.3423740846   5.1383911214  -2.1140140656
H    2.0091534053   5.0307893473  -3.2834050645
C   -3.0417869815  -0.5606565478  -1.9870002807
O   -3.8791449305   0.1261771578  -2.5810943953
N   -3.3510927177  -1.6398663455  -1.2301881516
H   -2.6202540331  -2.1174044727  -0.6944732842
C   -4.7272988593  -2.0703701688  -1.0574688471
H   -5.3639989059  -1.2455890162  -1.4067666279
C   -5.0469574108  -3.3225770214  -1.8795583414
H   -4.8325218139  -3.1273686141  -2.9342154290
H   -6.1022185028  -3.5868960019  -1.7759709043
H   -4.4388275705  -4.1708787190  -1.5483428981
C   -5.1076028141  -2.2820249162   0.4026078411
O   -6.1692079754  -2.7621703106   0.7385305783
O   -4.1587049784  -1.8895000760   1.2616363667
C   -4.4901059787  -2.0119063208   2.6634484116
H   -3.5951998061  -1.6969752404   3.2026613880
H   -5.3330302898  -1.3591727896   2.9073011598
H   -4.7402958444  -3.0470473947   2.9107225388
C    1.7951102250  -1.8544744210  -1.9189201686
O    1.5071127125  -2.9779297612  -2.3457906440
N    3.0217230918  -1.5454460578  -1.4389119050
H    3.2297866054  -0.6227817266  -1.0772445405
C    4.1337943919  -2.4768600198  -1.5420568919
H    3.6899616237  -3.4700470256  -1.7059895652
C    5.0499788141  -2.1388558240  -2.7147043484
H    4.4659500562  -2.1414100383  -3.6398912142
H    5.8500799055  -2.8780722819  -2.8021986598
H    5.4995253390  -1.1502592320  -2.5812367571
C    4.9089565169  -2.5947244869  -0.2354041576
O    6.0996034025  -2.8191633380  -0.1776379841
O    4.1099560239  -2.5070317096   0.8355830041
C    4.7608933584  -2.6720587871   2.1178202521
H    5.2622822766  -3.6430940976   2.1648780421
H    5.4828232860  -1.8683698186   2.2824199969
H    3.9639726025  -2.6181816008   2.8598241723
C    0.4382681236   1.5759693860   1.5736545118
H    0.6068027065   2.6478233901   1.6028387961
C   -0.8674527043   1.1115498538   1.3944456429
C   -1.0989952440  -0.2599375654   1.3178546591
H   -2.0894521459  -0.6714041042   1.1533559920
C   -0.0385785476  -1.1603741394   1.4472617584
C    1.2553896933  -0.6932952709   1.6661033345
H    2.0884707038  -1.3840536089   1.7340448843
C    1.4946199634   0.6788570693   1.7003110875
O    0.6265451589  -3.4405450557   1.7823832871
C   -0.2757141589  -2.5908587616   1.2269675647
N   -1.2292902750  -3.0856267485   0.5342603568
C   -1.0985083943  -4.5619214948   0.5927665616
C    0.2851009683  -4.7597019299   1.2619305273
H    1.0628219967  -5.0436133315   0.5429562656
H    0.2753754423  -5.4621066216   2.0996239619
C   -2.2373114612  -5.1103536833   1.4547692107
H   -2.1678503570  -6.2017469025   1.5283553739
H   -2.1945152546  -4.6893765250   2.4658486395
H   -3.2074060704  -4.8555602975   1.0132805187
C   -1.1336161047  -5.1515131470  -0.8127000633
H   -0.3488599746  -4.7102782270  -1.4361432602
H   -0.9779888937  -6.2357705453  -0.7712265104
H   -2.1039279544  -4.9648631820  -1.2853442919
C   -1.9378435313   2.1505908421   1.2133695300
O   -1.6737497532   3.3528343957   1.3191214921
N   -3.1832056455   1.7140269063   0.9182298139
H   -3.3978100990   0.7309802980   0.8090606834
C   -4.2794957547   2.6463099905   0.7137068798
H   -4.2191939062   3.4363926005   1.4724830271
C   -4.2541229246   3.2886057928  -0.6826065244
H   -3.2914188934   3.7844892205  -0.8332163519
H   -5.0489498725   4.0345756263  -0.7701696920
H   -4.3901100737   2.5254930371  -1.4561335563
C   -5.5814755280   1.8878531506   0.8976620894
O   -5.6784639013   0.6770939575   0.9085143722
O   -6.6129799767   2.7290852289   1.0056382805
C   -7.9210492355   2.1093630335   1.1053093202
H   -8.6285044310   2.9369461287   1.1598204909
H   -8.1163219611   1.4948431949   0.2224568288
H   -7.9806096921   1.4949489201   2.0077143230
C    2.9221903621   1.1207065906   1.7550063702
O    3.7679354036   0.5180958288   2.4222438980
N    3.2219639030   2.1819569506   0.9698933097
H    2.5432391040   2.5185719435   0.2810261383
C    4.6092249202   2.5748391445   0.7833484520
H    4.6229709848   3.2400208636  -0.0931423518
C    5.1765055709   3.3331347878   1.9809073544
H    6.1717146181   3.7239120149   1.7555520018
H    5.2423507729   2.6874443007   2.8597568155
H    4.5189387081   4.1761965631   2.2130721969
C    5.4241885327   1.3539096349   0.3421741403
O    5.0012496709   0.4934307891  -0.4073166008
O    6.6766436121   1.3919544551   0.7981228224
C    7.5458397193   0.3172833285   0.3571717238
H    8.5122358988   0.5224259866   0.8187562480
H    7.1545261981  -0.6466726971   0.6904985785
H    7.6333586334   0.3237751113  -0.7328751451
  116
G(CENSO)=       -3013.53240783  G(xTB)=       -3012.71852299        !CONF33
C   -0.4806659313  -1.4880482517  -1.9422351780
H   -0.5891699104  -2.5643809100  -2.0189271074
C   -1.5912667151  -0.6500630447  -1.9770696759
C   -1.4224540045   0.7324943363  -1.9219261414
H   -2.2891465322   1.3855068239  -1.9483839163
C   -0.1437358327   1.2628598142  -1.7621041561
C    0.9692074216   0.4201304801  -1.6983827477
H    1.9475161640   0.8775451610  -1.5817360774
C    0.8061399710  -0.9597128027  -1.8094192641
O   -0.8889182706   3.4926869158  -2.1918086476
C    0.0181175597   2.7092877167  -1.5683344021
N    0.9066383665   3.2669577797  -0.8358288551
C    0.6668175552   4.7311130311  -0.8806579662
C   -0.6255283116   4.8508684267  -1.7334673412
H   -0.5058252596   5.4843765904  -2.6171898153
H   -1.4947623125   5.1749560702  -1.1525025066
C    0.4558374472   5.2513477932   0.5389059520
H    0.2384982217   6.3255686503   0.5202634475
H   -0.3835151866   4.7362003028   1.0191289425
H    1.3550780772   5.0933717114   1.1445390222
C    1.8580088470   5.4156069203  -1.5486066031
H    2.0118007383   5.0260004505  -2.5610051551
H    1.6873849360   6.4961869299  -1.6142436720
H    2.7720407035   5.2471324676  -0.9688869279
C   -2.9898893770  -1.1747417661  -2.0152361013
O   -3.9005789068  -0.5563656885  -2.5756570155
N   -3.2106746323  -2.3437631571  -1.3651749736
H   -2.5009444312  -2.7345943122  -0.7396701623
C   -4.5724660736  -2.8380823269  -1.2778954103
H   -4.9516848727  -3.0595495067  -2.2830700140
C   -4.6375782062  -4.0911410468  -0.4070431589
H   -4.2651408285  -3.8810480528   0.6007986936
H   -4.0375440228  -4.8898063927  -0.8509929983
H   -5.6711764285  -4.4411168444  -0.3333311970
C   -5.4844703536  -1.7796643468  -0.6615062337
O   -5.1660917047  -1.0304354381   0.2407716231
O   -6.7146785114  -1.8494665199  -1.1780068959
C   -7.6918932810  -0.9470510675  -0.6033715883
H   -8.6246527641  -1.1582732220  -1.1269006876
H   -7.8021787042  -1.1363240148   0.4680577138
H   -7.3886465285   0.0904251771  -0.7698463405
C    1.9418968115  -1.9447044001  -1.7926111851
O    1.7434472108  -3.1249692096  -2.1018111591
N    3.1603114877  -1.4759913230  -1.4372898239
H    3.2922426390  -0.5150658848  -1.1449807880
C    4.3581017322  -2.2944472096  -1.5394951794
H    4.0133972664  -3.3150170635  -1.7601254435
C    5.2760219510  -1.8137615320  -2.6587723290
H    6.1371986839  -2.4793256007  -2.7573097839
H    5.6391397527  -0.8020540668  -2.4541061441
H    4.7240180430  -1.8104384420  -3.6033014468
C    5.1021066564  -2.3992182668  -0.2114261549
O    6.3109771457  -2.4431862038  -0.1144912112
O    4.2636323607  -2.5137765688   0.8246951584
C    4.8856914425  -2.6731052374   2.1222263129
H    5.5171613747  -1.8113893513   2.3495773485
H    4.0631318308  -2.7352531987   2.8349554176
H    5.4797986159  -3.5915799038   2.1434212848
C    0.2332977176   1.1542001881   1.8337649615
H    0.2958653355   2.2282424276   1.9789051446
C   -1.0284040529   0.5690592698   1.6997359655
C   -1.1360957443  -0.8048752639   1.4919108430
H   -2.1023626565  -1.2887613347   1.3766912904
C    0.0175364645  -1.5945650581   1.4511871717
C    1.2724206598  -1.0095344418   1.6164806478
H    2.1730548332  -1.6092203405   1.5506052431
C    1.3796206520   0.3692995401   1.7775467867
O    1.0381208524  -3.7503740711   1.4335255761
C   -0.0644757866  -3.0225405934   1.1227062356
N   -1.0380478643  -3.6156787184   0.5397947663
C   -0.6597205919  -5.0500870038   0.4117115573
C    0.8349871264  -5.0506373491   0.8130843287
H    1.5040607746  -5.1122578580  -0.0534056514
H    1.0942448190  -5.8200258013   1.5453427886
C   -1.5061348972  -5.8685894873   1.3877016926
H   -1.3498466076  -5.5263002999   2.4170416407
H   -2.5704478652  -5.7748381371   1.1489163497
H   -1.2317020389  -6.9280878054   1.3289393448
C   -0.8486327276  -5.5296756521  -1.0228229643
H   -0.5096513847  -6.5680127455  -1.1174766645
H   -1.9033161245  -5.4905636430  -1.3126803694
H   -0.2663557452  -4.9137749016  -1.7156341565
C   -2.2033175672   1.4959691088   1.7661038312
O   -2.1104715378   2.5943990184   2.3268916545
N   -3.3413950041   1.1012003731   1.1598079425
H   -3.4182253255   0.2134371022   0.6813604162
C   -4.5265363290   1.9479429188   1.1945446408
H   -5.1876221921   1.5790187517   0.3990887546
C   -5.2589453172   1.8545962949   2.5297022604
H   -5.5015589055   0.8059508870   2.7277251877
H   -6.1908583036   2.4253360702   2.5024506841
H   -4.6384845293   2.2346415251   3.3455737028
C   -4.1405019210   3.3614449485   0.7504202754
O   -3.4488565878   3.5949061962  -0.2183654960
O   -4.7332947484   4.3066413678   1.4929747824
C   -4.4466789156   5.6695880093   1.1050104077
H   -5.0107086606   6.2942956253   1.7986949968
H   -3.3751252100   5.8704553669   1.1980295473
H   -4.7696896511   5.8531831910   0.0762379450
C    2.7535975220   0.9592708025   1.7892371376
O    3.7046596830   0.3911955955   2.3349856624
N    2.8790700281   2.1246573664   1.1144894397
H    2.1238797070   2.4471978778   0.4982327873
C    4.1944281454   2.7132984770   0.9282656479
H    4.0837014867   3.4655473797   0.1324646063
C    4.7147338490   3.4056681663   2.1858299638
H    5.6432025701   3.9429422040   1.9779778519
H    4.8971422837   2.6826308659   2.9844283876
H    3.9681869393   4.1278889078   2.5294187818
C    5.1396284003   1.6696791463   0.3252898962
O    4.8002881667   0.8487954671  -0.5072612814
O    6.3966121339   1.8261441313   0.7408559289
C    7.3782491442   0.9439135802   0.1382202388
H    8.3200192641   1.1811931033   0.6340492284
H    7.1052111314  -0.1006992956   0.3055562146
H    7.4526303313   1.1424751571  -0.9348864111
  116
G(CENSO)=       -3013.53239439  G(xTB)=       -3012.71835487        !CONF34
C   -0.5709627486  -0.5544994894  -1.7068344750
H   -1.2415062773  -1.4072742877  -1.7254301327
C    0.7722152930  -0.8246206078  -1.4485207755
C    1.6864845371   0.2268578848  -1.3813775814
H    2.7332827523   0.0613079774  -1.1540608740
C    1.2473229845   1.5415833991  -1.5455550520
C   -0.0985339394   1.8029839628  -1.8035283630
H   -0.4463482267   2.8256038143  -1.8995671432
C   -1.0145113996   0.7566143364  -1.8842708484
O    3.4697938341   2.3161772736  -1.0709848166
C    2.1728216292   2.6590433044  -1.3229658201
N    1.8598222070   3.8963722485  -1.3152363046
C    3.1048402509   4.6596413039  -1.0586256142
C    4.1168720899   3.5565552497  -0.6627916413
H    4.2786601432   3.5018948652   0.4197279944
H    5.0743431570   3.6296851460  -1.1863039268
C    3.5125031424   5.3663605991  -2.3530950347
H    3.6963971421   4.6371150151  -3.1503765240
H    2.7200712555   6.0461085000  -2.6830437505
H    4.4275083050   5.9492648061  -2.1965327994
C    2.8831381789   5.6622347769   0.0677030360
H    2.1358100106   6.4068762991  -0.2254126029
H    2.5334489340   5.1557698164   0.9732825977
H    3.8182749615   6.1845602579   0.3012700772
C    1.1160695245  -2.2482606531  -1.1259081322
O    0.2290764081  -3.1016155831  -1.0100736809
N    2.4260006565  -2.5604165533  -0.9596640770
H    3.1330708334  -1.8374993145  -0.8792436006
C    2.7919306512  -3.8865860698  -0.4955789145
H    2.1987467551  -4.6280553234  -1.0391596861
C    4.2836545652  -4.1377704000  -0.7124030492
H    4.8864245502  -3.4159297122  -0.1520875882
H    4.5241307543  -4.0471665406  -1.7760094415
H    4.5460394999  -5.1463338468  -0.3801800942
C    2.4842255568  -4.0225186985   0.9946249322
O    2.6783341418  -3.1399776496   1.8109315943
O    2.0446419754  -5.2409461881   1.3006226337
C    1.7874513030  -5.4847276737   2.7103810379
H    1.4033703995  -6.5038830071   2.7591968276
H    2.7165049822  -5.3978495397   3.2805977548
H    1.0462254175  -4.7724080701   3.0795185070
C   -2.4615018617   1.1297102528  -2.0457516478
O   -2.7964620602   2.3099096173  -2.1745514146
N   -3.3654950080   0.1171383016  -2.0277109080
H   -3.0790615786  -0.8414181368  -1.8710232646
C   -4.7930545519   0.3737738428  -2.0685672956
H   -4.9520128817   1.3386991869  -2.5575942872
C   -5.5220510448  -0.7340349592  -2.8340443165
H   -6.5952563399  -0.5240129389  -2.8658022062
H   -5.3690635502  -1.7071337721  -2.3563076970
H   -5.1440433407  -0.7819019068  -3.8596629385
C   -5.4178187923   0.4932594664  -0.6786853423
O   -6.3277394694   1.2470260135  -0.4128501137
O   -4.9004685005  -0.3957712456   0.1878365445
C   -5.5013619864  -0.4037591008   1.5070362616
H   -5.4285551230   0.5867530070   1.9636163947
H   -6.5502436200  -0.7062511562   1.4391659014
H   -4.9329600770  -1.1340566908   2.0847155373
C    0.4765463284  -0.6285075325   2.0610459771
H    1.0900162109  -1.5040716848   2.2486027214
C   -0.8856317258  -0.8321388400   1.8504877250
C   -1.7245258098   0.2560006247   1.6155542762
H   -2.7867662880   0.1195167690   1.4475196336
C   -1.1978933068   1.5477416537   1.5812307654
C    0.1716567109   1.7438093680   1.7597933406
H    0.5928843559   2.7406370466   1.6879012819
C    1.0137345403   0.6581232091   1.9866846270
O   -3.3852197536   2.4068329852   1.1055713968
C   -2.0612141162   2.6909745138   1.2602557869
N   -1.6735609560   3.8966881532   1.1044303539
C   -2.8787196038   4.7107326757   0.8164427014
C   -3.9939664969   3.6480334203   0.6404487329
H   -4.2756805970   3.5037589504  -0.4075519605
H   -4.8829960101   3.8356396362   1.2493153871
C   -3.1455498727   5.6205190610   2.0168871913
H   -2.2944892572   6.2878345284   2.1886079642
H   -4.0370040694   6.2326192716   1.8376286276
H   -3.3086876304   5.0266118159   2.9233686525
C   -2.6663947842   5.5266671998  -0.4542596012
H   -3.5733483257   6.0933628896  -0.6959924606
H   -1.8420453372   6.2354324538  -0.3219600612
H   -2.4336116082   4.8684903051  -1.2971794380
C   -1.3526987020  -2.2533141398   1.7728116203
O   -0.7799604867  -3.1556114585   2.3856059325
N   -2.4153435357  -2.4653743277   0.9522000832
H   -2.7526961159  -1.7008190879   0.3817355123
C   -2.8017596826  -3.7982810861   0.5289754490
H   -2.0835863013  -4.5051860307   0.9545969035
C   -4.2241448550  -4.1584533533   0.9782731987
H   -4.9502123711  -3.4489870044   0.5664356987
H   -4.2778866159  -4.1268959470   2.0704341784
H   -4.4891449645  -5.1667162788   0.6445213458
C   -2.7347590905  -3.8682187175  -0.9894709500
O   -3.0086659447  -2.9408020471  -1.7311608981
O   -2.4171365732  -5.0892186507  -1.4097442349
C   -2.3795563134  -5.2731326527  -2.8488982618
H   -3.3674957121  -5.0888987647  -3.2797493236
H   -1.6444544361  -4.5966529318  -3.2926043192
H   -2.0843323297  -6.3116700908  -2.9987627477
C    2.4862459768   0.9459559171   2.0392057856
O    2.9003916954   2.0967522568   2.1960291658
N    3.3162299572  -0.1175318914   1.8789423090
H    2.9512570668  -1.0432392186   1.6783840843
C    4.7557106612   0.0486299850   1.8253462455
H    5.0029850217   1.0092717268   2.2848834791
C    5.4684981895  -1.0926499619   2.5559225471
H    5.1616331865  -1.1029398290   3.6058365157
H    6.5532011217  -0.9547498144   2.5083704313
H    5.2168583408  -2.0583654717   2.1058338829
C    5.2346703105   0.0615409264   0.3761011025
O    4.8244903775  -0.6892574036  -0.4908773333
O    6.2114915855   0.9485543166   0.1871314746
C    6.7890925465   0.9788354350  -1.1442603415
H    7.5153373314   1.7916546142  -1.1256963612
H    7.2852741579   0.0280426412  -1.3586709828
H    6.0126569256   1.1690549434  -1.8893736172
  116
G(CENSO)=       -3013.53237719  G(xTB)=       -3012.71905916        !CONF35
C    1.3231088386  -0.7413164306  -1.4455006741
H    1.8254875696  -1.6980461706  -1.3359908830
C   -0.0346072486  -0.6428588137  -1.7510733816
C   -0.6241822047   0.6136888556  -1.8574123295
H   -1.6819675432   0.6810489708  -2.0884361487
C    0.1298684057   1.7681592722  -1.6707990907
C    1.4857509255   1.6718631204  -1.3501383699
H    2.0679949455   2.5731720109  -1.1867364200
C    2.0715242843   0.4141741497  -1.2167626136
O    0.2381634240   4.1474541572  -1.9678450357
C   -0.5499669221   3.0657955768  -1.7281736272
N   -1.8040393400   3.2493556913  -1.5602724360
C   -2.0691189734   4.6959823451  -1.7474355499
C   -0.6480093209   5.3024972982  -1.8941960863
H   -0.3488965848   5.9023323796  -1.0273244889
H   -0.5148233814   5.8866331547  -2.8092686014
C   -2.8938550007   4.8819174449  -3.0210915706
H   -2.3578506802   4.4826135408  -3.8892061292
H   -3.8523228945   4.3595174884  -2.9380509153
H   -3.0921210818   5.9461643593  -3.1932123648
C   -2.8011621317   5.2514602307  -0.5298526678
H   -3.7792314575   4.7716324958  -0.4172283872
H   -2.2207767428   5.0773487661   0.3828625246
H   -2.9595248309   6.3305049626  -0.6402782368
C   -0.9542694436  -1.8115551296  -1.9161612453
O   -2.1658372519  -1.6380880863  -2.0921139781
N   -0.4313645213  -3.0609288210  -1.8887955018
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C   -1.3466411859  -4.1771649579  -2.0515686424
H   -1.9061072553  -4.0401661959  -2.9838899563
C   -0.5855790973  -5.4980526112  -2.0974001897
H    0.1119265290  -5.4929508532  -2.9406243973
H   -1.2842834478  -6.3290632695  -2.2295760740
H   -0.0173099110  -5.6590204961  -1.1774738279
C   -2.3634043198  -4.1854494798  -0.9103350425
O   -2.0917647573  -3.9697309698   0.2571868125
O   -3.5818441248  -4.5097262874  -1.3419588944
C   -4.6268136811  -4.5200080319  -0.3351510695
H   -4.3972851809  -5.2519754872   0.4440381019
H   -4.7283766943  -3.5242179991   0.1056607688
H   -5.5372475469  -4.8015112440  -0.8645141275
C    3.4843625918   0.2324192746  -0.7538656516
O    4.1820062671  -0.6904101974  -1.1776769749
N    3.9073774424   1.1377501448   0.1681802243
H    3.2320019720   1.7688866288   0.6021064827
C    5.2074164515   1.0087178345   0.8189764916
H    5.8241252139   0.3660346307   0.1856898264
C    5.8580442382   2.3702200236   1.0189782479
H    6.0133465833   2.8545728008   0.0502824514
H    6.8286363731   2.2549974456   1.5127801886
H    5.2303041909   3.0112370318   1.6450906166
C    4.9955889770   0.3166101353   2.1689267501
O    4.4826264152   0.8509520040   3.1301812715
O    5.4382675732  -0.9461255075   2.1512837065
C    5.2387130794  -1.6978314526   3.3752884840
H    5.5970588393  -2.7046260125   3.1568226425
H    5.8220230195  -1.2544049778   4.1878442175
H    4.1783242518  -1.7157687112   3.6349438072
C   -1.2904703600  -0.8320736814   1.4251891829
H   -1.7865213496  -1.7889684775   1.2942064089
C   -2.0524198009   0.3210912615   1.2334907994
C   -1.4795765801   1.5801922584   1.3998883286
H   -2.0712628896   2.4797890354   1.2630823915
C   -0.1240848817   1.6818124424   1.7210181836
C    0.6440263438   0.5305730054   1.8703980154
H    1.7012573472   0.6034290144   2.1025306358
C    0.0680540276  -0.7289110594   1.7256773966
O   -0.2726917894   4.0464860264   2.0963414478
C    0.5347198553   2.9878461875   1.8202287311
N    1.7846557173   3.2006415346   1.6570411329
C    2.0234591941   4.6451431619   1.8908953652
C    0.5916729322   5.2194803209   2.0618999323
H    0.2791860529   5.8442907965   1.2176565142
H    0.4503534018   5.7682586114   2.9974662999
C    2.8491661060   4.8060521225   3.1673166514
H    2.3243648032   4.3683996170   4.0236773855
H    3.8177087702   4.3062900254   3.0651017445
H    3.0264533058   5.8680903611   3.3727472414
C    2.7392844490   5.2539655586   0.6892313253
H    2.1576241452   5.0987256131  -0.2260370428
H    2.8776160597   6.3316089330   0.8346654855
H    3.7258077545   4.7972138790   0.5562627367
C   -3.4657295457   0.1361155150   0.7749540567
O   -4.1497600747  -0.8067399973   1.1764226873
N   -3.9073702433   1.0627712621  -0.1167619905
H   -3.2423036177   1.7116525457  -0.5384942741
C   -5.2068978192   0.9278283982  -0.7672500470
H   -5.8242739792   0.2903422197  -0.1293126858
C   -5.8558055646   2.2882747903  -0.9778026961
H   -6.0119262267   2.7801174548  -0.0130334124
H   -6.8258671901   2.1702982995  -1.4718604954
H   -5.2266877381   2.9236276199  -1.6084239122
C   -4.9967930338   0.2254228583  -2.1126316590
O   -4.4854715453   0.7529952091  -3.0780259488
O   -5.4436915434  -1.0362727053  -2.0852340253
C   -5.2494001089  -1.7980038455  -3.3035983476
H   -5.6618977739  -2.7859530079  -3.0961869708
H   -5.7898673744  -1.3285396365  -4.1310139198
H   -4.1843339848  -1.8638834842  -3.5356172980
C    0.9971931691  -1.8968879538   1.8461385273
O    2.2016472705  -1.7250973373   2.0657007719
N    0.4830797032  -3.1454100173   1.7262581999
H   -0.4269752558  -3.3122276013   1.3071758821
C    1.3923675548  -4.2697108353   1.8482953120
H    1.9683565371  -4.1555786418   2.7733825960
C    0.6219695324  -5.5869930251   1.8827153365
H   -0.0594745622  -5.5918753397   2.7388544862
H    1.3164992573  -6.4254429386   1.9860804694
H    0.0349549013  -5.7274077379   0.9710033896
C    2.3913507260  -4.2716479038   0.6919249192
O    2.1250141940  -3.9706660954  -0.4573533831
O    3.5907792419  -4.6982496417   1.0880795113
C    4.6132696305  -4.7561960059   0.0595753842
H    5.5127306872  -5.1055177388   0.5669797017
H    4.3206586921  -5.4561803298  -0.7277022395
H    4.7730267147  -3.7605628224  -0.3634995560
  116
G(CENSO)=       -3013.53229864  G(xTB)=       -3012.71849465        !CONF36
C   -0.3740655390  -0.6484122045  -1.7979676957
H   -1.0589320624  -1.4894940956  -1.8468947334
C   -0.8110862064   0.6771833913  -1.7752890725
C    0.1261400660   1.7029176800  -1.6854664727
H   -0.2131990559   2.7315769532  -1.6343639321
C    1.4895170228   1.4129129912  -1.6292472258
C    1.9215595632   0.0859348794  -1.6557204190
H    2.9859603887  -0.1158080354  -1.6115967189
C    0.9861268928  -0.9474257990  -1.7226704283
O    3.7448510401   2.1429831618  -1.2337380039
C    2.4467121969   2.5109076476  -1.4459402059
N    2.1614277841   3.7545463038  -1.4447810827
C    3.4271066708   4.4956940873  -1.2345585813
C    4.4374039061   3.3762428183  -0.8817694995
H    4.6593741241   3.3367164475   0.1904206881
H    5.3661176970   3.4223109143  -1.4578492679
C    3.7970708260   5.2027759254  -2.5398315167
H    3.0049597112   5.8986618142  -2.8350400799
H    4.7275680955   5.7685880466  -2.4151910353
H    3.9369969998   4.4755817112  -3.3477708610
C    3.2647036651   5.4956082503  -0.0949370161
H    2.9386348716   4.9880003277   0.8187777712
H    4.2173627433   5.9991980767   0.1072392383
H    2.5222682736   6.2565907898  -0.3571365952
C   -2.2583319048   1.0861996959  -1.7889852552
O   -2.5697178003   2.2778771967  -1.8567928004
N   -3.1815554017   0.0929005209  -1.7310713029
H   -2.9089036018  -0.8807127929  -1.6457665711
C   -4.6008670575   0.3715556650  -1.8095507808
H   -4.7224580910   1.4089518142  -2.1351040795
C   -5.2917759717  -0.5742913362  -2.8006664866
H   -5.1829606866  -1.6166027014  -2.4836893811
H   -4.8375291497  -0.4589212033  -3.7890093081
H   -6.3569599514  -0.3369020325  -2.8735620886
C   -5.2685353782   0.2168976841  -0.4483995356
O   -4.8853062265  -0.5201809856   0.4415524415
O   -6.3849101603   0.9420171566  -0.3773503126
C   -7.1530148277   0.8023276154   0.8457903761
H   -6.5387393165   1.0675347863   1.7099308511
H   -7.9921553575   1.4902055088   0.7412849624
H   -7.5127771207  -0.2255892394   0.9469497137
C    1.3455864098  -2.4003400840  -1.6061047080
O    0.5501226778  -3.2813696977  -1.9408653868
N    2.5651829703  -2.6714106702  -1.0748594950
H    3.1593209228  -1.9200068935  -0.7428681365
C    2.9451601210  -4.0177433195  -0.6930337997
H    2.3571623200  -4.7194331084  -1.2911111511
C    4.4411231868  -4.2554256998  -0.9190813404
H    4.6816921603  -4.1066845699  -1.9759797942
H    4.7036901579  -5.2800154303  -0.6399513493
H    5.0435624153  -3.5633178733  -0.3218940647
C    2.6194250981  -4.3274914003   0.7680793518
O    2.3440163291  -5.4350856560   1.1712414572
O    2.7559065348  -3.2505867584   1.5629036849
C    2.4947192312  -3.4767238477   2.9710288142
H    3.2202189510  -4.1860116950   3.3793766176
H    2.6051509641  -2.5030228912   3.4512325606
H    1.4784656853  -3.8539371629   3.1062824688
C    0.4367649260  -0.4825027524   1.6380987457
H    1.0790053805  -1.3561794430   1.5895035057
C   -0.9359156401  -0.7266516311   1.5554414187
C   -1.8296335215   0.3390545669   1.6034903693
H   -2.9034754246   0.1972260201   1.5432740177
C   -1.3458975501   1.6480184806   1.6959621343
C    0.0262364763   1.8836391658   1.7628037379
H    0.4137298558   2.8949230778   1.8097071105
C    0.9257415508   0.8154194464   1.7470753713
O   -1.7293424253   4.0069542092   1.5705970539
C   -2.2928311034   2.7696183317   1.6435809543
N   -3.5671692081   2.6800580016   1.6468586701
C   -4.1010449990   4.0637370033   1.6075585430
C   -2.8387398858   4.9210685476   1.3426355579
H   -2.7276888012   5.7679593875   2.0255579472
H   -2.7751788313   5.2680283202   0.3044433355
C   -5.1243640598   4.2056190069   0.4864815363
H   -5.4484582245   5.2495975682   0.4011487476
H   -4.6916747453   3.8958036468  -0.4705745437
H   -6.0063327123   3.5896342420   0.6886025706
C   -4.7252971576   4.3820910122   2.9673229838
H   -5.1327537657   5.3996861327   2.9700271886
H   -5.5381826513   3.6826679732   3.1887765028
H   -3.9764636007   4.3057724727   3.7638127955
C   -1.3309913080  -2.1550070348   1.3130135301
O   -0.4908567543  -3.0568889992   1.3799425725
N   -2.6284547546  -2.3945652496   0.9985778496
H   -3.2623970699  -1.6290503431   0.7864150599
C   -3.0347271174  -3.7137178642   0.5492227993
H   -2.4587562701  -4.4627867832   1.0994376416
C   -4.5326426608  -3.9276497682   0.7701414787
H   -5.1204145405  -3.1943336226   0.2091110481
H   -4.7664720323  -3.8251997354   1.8340760234
H   -4.8206559088  -4.9315372315   0.4443994233
C   -2.7323696391  -3.8667747790  -0.9409475645
O   -2.8780589701  -2.9767875814  -1.7604157368
O   -2.3523549586  -5.1054431259  -1.2421222209
C   -2.0895712970  -5.3646098108  -2.6473248537
H   -1.7446516524  -6.3980061191  -2.6880782495
H   -3.0082896754  -5.2442600318  -3.2282282492
H   -1.3167844953  -4.6835762332  -3.0103018734
C    2.3885694228   1.1522650146   1.7991085237
O    2.7628137351   2.3130978794   1.9768710856
N    3.2592551491   0.1184416353   1.6535673844
H    2.9228598754  -0.8114162961   1.4448918867
C    4.6960508851   0.3082212661   1.6768086942
H    4.8877400334   1.3474984287   1.9558897840
C    5.3654160311  -0.6441672659   2.6750103657
H    6.4502394162  -0.4985619922   2.6737682040
H    5.1534982943  -1.6873671303   2.4151055426
H    4.9863214534  -0.4442165871   3.6814072495
C    5.2857130075   0.0458477976   0.2976449270
O    4.9089224372  -0.8354524864  -0.4528129859
O    6.3187716334   0.8484568018   0.0455266169
C    6.9912681780   0.6349505643  -1.2227496694
H    7.7490233095   1.4163298816  -1.2823874802
H    7.4584251973  -0.3537375770  -1.2384296042
H    6.2790647496   0.7226459278  -2.0472233513
  116
G(CENSO)=       -3013.53204271  G(xTB)=       -3012.71821232        !CONF37
C   -0.5744995410  -0.4586545786  -1.4823366122
H   -1.2619284571  -1.2759040316  -1.2937415730
C   -0.9999166197   0.8514916437  -1.6730931470
C   -0.0483870528   1.8571489205  -1.8524549749
H   -0.3834931142   2.8824497324  -1.9601784841
C    1.3098440276   1.5425883673  -1.8811617326
C    1.7286905255   0.2198838990  -1.7025735159
H    2.7943156181   0.0172059038  -1.7208531703
C    0.7847673294  -0.7784082881  -1.4788399335
O    1.8275777629   3.8725334377  -2.0600652573
C    2.3159928164   2.6011821360  -2.0366083806
N    3.5783418656   2.4333602665  -2.1438008050
C    4.1783611137   3.7778309880  -2.3353657407
C    3.0012504752   4.7320002013  -2.0244877956
H    2.8652623745   5.5261321075  -2.7638090154
H    3.0664412020   5.1645456626  -1.0186661891
C    5.3449560453   3.9900997034  -1.3780104615
H    5.0341528948   3.8138589942  -0.3431874878
H    6.1700270562   3.3118796422  -1.6169623781
H    5.7151580782   5.0190479235  -1.4583730794
C    4.6331153770   3.8989340307  -3.7913428149
H    3.7829637576   3.7816353638  -4.4728719309
H    5.0874642576   4.8806538926  -3.9683331958
H    5.3733498425   3.1270700226  -4.0269081125
C   -2.4445213655   1.2648207431  -1.6322824265
O   -2.7580325834   2.4576163926  -1.6157820533
N   -3.3627232625   0.2647551942  -1.6277460671
H   -3.0722179955  -0.7039266050  -1.6752056999
C   -4.7877760579   0.5232696541  -1.6920259647
H   -4.9251137534   1.5664616431  -1.9947110909
C   -5.4569137714  -0.4086640634  -2.7099772168
H   -5.0035432287  -0.2618480104  -3.6946297166
H   -6.5254053320  -0.1871987236  -2.7771055913
H   -5.3325478254  -1.4569762420  -2.4172142363
C   -5.5203907368   0.3764361900  -0.3611367669
O   -6.6087075857   0.8682937982  -0.1578436735
O   -4.8781737469  -0.4082975323   0.5193818213
C   -5.5583285169  -0.5988561647   1.7868816374
H   -4.8902912311  -1.2156138971   2.3893351775
H   -5.7266754015   0.3666214770   2.2708160742
H   -6.5124264914  -1.1095964578   1.6300689981
C    1.1198332779  -2.1971754869  -1.1213648458
O    0.2326457471  -3.0541659623  -1.0487269915
N    2.4211439794  -2.4779511064  -0.8629279022
H    3.1027753174  -1.7308568484  -0.7586845187
C    2.7980279245  -3.7772228049  -0.3377751420
H    2.1333569570  -4.5316498284  -0.7674085519
C    4.2549934466  -4.1012579426  -0.6730004596
H    4.9324949580  -3.3640787704  -0.2307244029
H    4.3920962187  -4.0987180358  -1.7584313005
H    4.5164675982  -5.0919971384  -0.2896729675
C    2.6325796067  -3.7910486977   1.1808616707
O    2.8953721004  -2.8460297660   1.9034939935
O    2.2288716367  -4.9795972574   1.6224033315
C    2.0918697709  -5.1068193768   3.0631374837
H    1.6989554641  -6.1106419662   3.2263437539
H    3.0681302231  -4.9956822123   3.5435984825
H    1.3955626617  -4.3530496665   3.4366683585
C    0.5159407914  -0.4382348866   1.8370294356
H    1.1863297783  -1.2912860523   1.8652946270
C    0.9715225820   0.8725617152   1.7161551495
C    0.0451671253   1.9167712227   1.6710670084
H    0.4061755049   2.9320767043   1.5537535755
C   -1.3204389037   1.6530920156   1.7650235758
C   -1.7707404610   0.3336029258   1.8563484980
H   -2.8390998891   0.1528158347   1.9061068690
C   -0.8526250790  -0.7102467857   1.8734905655
O   -1.7975052745   3.9774741540   1.4365672574
C   -2.3023665669   2.7426574236   1.7045664310
N   -3.5619027279   2.6236194505   1.8818044923
C   -4.1418028448   3.9867263379   1.7866717751
C   -2.9626718728   4.8294224538   1.2445756858
H   -2.7953901488   5.7616734046   1.7911224481
H   -3.0517058469   5.0343237779   0.1712580263
C   -5.3333919971   3.9970541979   0.8373369433
H   -6.1424253323   3.3717831431   1.2280767790
H   -5.7127967218   5.0190669977   0.7194733192
H   -5.0446392176   3.6177836373  -0.1481785635
C   -4.5548636668   4.4303483097   3.1916551175
H   -4.9929668860   5.4346745022   3.1607501442
H   -5.2976231754   3.7409275130   3.6067139209
H   -3.6880995112   4.4498349547   3.8621884260
C    2.4217650840   1.2430133325   1.5692009705
O    2.7590507174   2.4250820536   1.4701389669
N    3.3191156334   0.2239088152   1.5572670913
H    3.0212821400  -0.7435784983   1.6204497013
C    4.7454969620   0.4616080091   1.4776435101
H    4.9236241422   1.5232617551   1.6727385497
C    5.4973540964  -0.3982044582   2.5022506058
H    5.1469217289  -0.1539736613   3.5092163337
H    6.5723783747  -0.2048116378   2.4469768289
H    5.3202481276  -1.4629984581   2.3162809231
C    5.2831129968   0.1296163368   0.0903982619
O    4.8008600526  -0.6902111327  -0.6695863020
O    6.4095058624   0.7967867896  -0.1595675143
C    7.0685497302   0.4779826037  -1.4123553446
H    7.3793959747  -0.5706349721  -1.4152376354
H    6.3961524293   0.6686395293  -2.2525612659
H    7.9392272046   1.1321742406  -1.4569463915
C   -1.2468486811  -2.1546595145   1.8171585809
O   -0.5421112758  -3.0344446694   2.3128012056
N   -2.4013057219  -2.4070216600   1.1434052741
H   -2.8578471559  -1.6442641331   0.6580950086
C   -2.7633069098  -3.7449416304   0.7139984073
H   -2.0059310353  -4.4341577587   1.0980912013
C   -4.1544168814  -4.1549369632   1.2127774940
H   -4.1708209547  -4.1343324566   2.3063324675
H   -4.3973599244  -5.1683530948   0.8784153106
H   -4.9181558302  -3.4679667906   0.8325911293
C   -2.7575300254  -3.7917418896  -0.8092789158
O   -3.0650360620  -2.8557043695  -1.5254611494
O   -2.4510604980  -5.0065262529  -1.2575428162
C   -2.4648565447  -5.1707393918  -2.6990341422
H   -2.1694109299  -6.2053257340  -2.8740268353
H   -3.4689375150  -4.9871421585  -3.0911957072
H   -1.7503978401  -4.4839119685  -3.1600813481
  116
G(CENSO)=       -3013.53162636  G(xTB)=       -3012.71727945        !CONF38
C   -0.7507785572  -0.5797050546  -1.4153851297
H   -1.4271799468  -1.3916572925  -1.1701695082
C   -1.1933342242   0.7140970557  -1.6894393306
C   -0.2577956912   1.7136797488  -1.9447780513
H   -0.5956805333   2.7301749510  -2.1147127269
C    1.1060442161   1.4176750549  -1.9415724233
C    1.5405653698   0.1135426680  -1.6971881266
H    2.6073575565  -0.0782595469  -1.6860421936
C    0.6087478764  -0.8857665168  -1.4154172209
O    3.3930583621   2.1262419690  -2.1288140723
C    2.0834297618   2.5045284196  -2.0739202541
N    1.8103190953   3.7511896763  -2.1049315138
C    3.0975027974   4.4741941761  -2.2448481095
C    4.1474095026   3.3649614319  -1.9960594164
H    4.5558595996   3.3954868740  -0.9792121869
H    4.9569924984   3.3534076772  -2.7309697322
C    3.1863266534   5.0308350675  -3.6671460222
H    3.1531477053   4.2191275529  -4.4029534864
H    2.3501613926   5.7097059735  -3.8645062459
H    4.1226291513   5.5845495365  -3.8021897280
C    3.1911333319   5.5892003946  -1.2103419065
H    3.0581369624   5.1898969985  -0.1994016074
H    4.1714393537   6.0770029149  -1.2652789216
H    2.4202413096   6.3458529478  -1.3902311787
C   -2.6405985590   1.1184646154  -1.6496985615
O   -2.9726916725   2.2877304900  -1.8608973531
N   -3.5385993833   0.1395944045  -1.3733413998
H   -3.2377752711  -0.8127237297  -1.2086218844
C   -4.9648056941   0.3913175677  -1.3186130936
H   -5.1471997609   1.3725032673  -1.7680144486
C   -5.7404179542  -0.6864238413  -2.0862211258
H   -5.5755093790  -1.6749737594  -1.6443931629
H   -5.4063254663  -0.7062935381  -3.1276384063
H   -6.8110241771  -0.4653169239  -2.0629251454
C   -5.5288749261   0.4661976200   0.0979662801
O   -6.5830937344   1.0050260189   0.3552239332
O   -4.7807545137  -0.1866912905   1.0018429439
C   -5.2932705555  -0.1674272265   2.3587156388
H   -5.3779482179   0.8634803763   2.7124042607
H   -6.2698926717  -0.6574032950   2.4010539464
H   -4.5652028935  -0.7167977831   2.9567748567
C    0.9721961603  -2.2787669037  -0.9965308588
O    0.1005989202  -3.0765290896  -0.6325488472
N    2.2813530217  -2.6308717458  -1.0305942052
H    3.0147518910  -1.9371096619  -1.1404818310
C    2.6750732692  -3.9348818451  -0.5289292142
H    1.9867147805  -4.6882783075  -0.9245145395
C    4.1090260395  -4.2607155957  -0.9444993939
H    4.8128333716  -3.5302062304  -0.5335109418
H    4.1893490814  -4.2501278775  -2.0357123470
H    4.3861480203  -5.2556019888  -0.5843100074
C    2.5838355967  -3.9607296535   0.9954793360
O    2.9118105363  -3.0328841123   1.7135196466
O    2.1680268022  -5.1416016178   1.4464965511
C    2.1050051642  -5.2798580642   2.8922014024
H    1.4343014685  -4.5236637760   3.3067163976
H    1.7134150107  -6.2822195100   3.0671286836
H    3.1053922330  -5.1794751796   3.3224787467
C    0.7903403372  -0.4420798359   1.9704052634
H    1.4075475765  -1.3238163633   2.1111028014
C    1.3228474848   0.7980239993   1.6226075616
C    0.4687673916   1.8889912048   1.4487039605
H    0.8910634613   2.8435806552   1.1553415138
C   -0.9046104492   1.7436142341   1.6308140172
C   -1.4365894549   0.4908291529   1.9425250711
H   -2.5131458333   0.3983762974   2.0453177108
C   -0.5908950086  -0.6026818259   2.0944474572
O   -1.2623859439   3.9775506241   0.8429376367
C   -1.8163556207   2.8731648717   1.4125214608
N   -3.0596708179   2.8949743665   1.7050297384
C   -3.5591575181   4.2507346564   1.3631361433
C   -2.3873459487   4.8585572478   0.5558481536
H   -2.1129389526   5.8706502859   0.8655568094
H   -2.5631002999   4.8278486230  -0.5256066197
C   -4.8354968120   4.1578687977   0.5363107864
H   -5.6407751822   3.7041869452   1.1231703825
H   -5.1576010220   5.1592120217   0.2265368876
H   -4.6653623790   3.5527428899  -0.3596415110
C   -3.8026859673   5.0124995466   2.6677634835
H   -2.8746967545   5.1038857166   3.2438757279
H   -4.1804611240   6.0193319411   2.4554458612
H   -4.5415725270   4.4882307480   3.2830096655
C    2.7778130835   1.0307459226   1.3313878151
O    3.2045480212   2.1703676931   1.1278402379
N    3.5865860058  -0.0598213612   1.2978183405
H    3.2146829826  -1.0023113800   1.3643545480
C    5.0024336543   0.0762235420   1.0154485445
H    5.3238463902   1.0688266444   1.3431733238
C    5.8052709099  -1.0077357635   1.7389006949
H    6.8725727123  -0.8924211434   1.5271025619
H    5.4895687235  -2.0058404753   1.4192473473
H    5.6506784304  -0.9189738286   2.8182383346
C    5.2756575479  -0.0457152094  -0.4818647137
O    4.7321762478  -0.8476764800  -1.2205042999
O    6.2416001589   0.7847872950  -0.8731697030
C    6.6445189906   0.6784915167  -2.2637958965
H    7.1186411241  -0.2911910957  -2.4410080931
H    5.7781906734   0.7933721452  -2.9194327938
H    7.3598641717   1.4860362296  -2.4198950079
C   -1.0939760516  -2.0044669961   2.2549012623
O   -0.4434883040  -2.8640488919   2.8500751533
N   -2.2870622332  -2.2504638264   1.6503227387
H   -2.6945350159  -1.5267927985   1.0715494668
C   -2.7563295478  -3.6006349879   1.4030303957
H   -2.0013610704  -4.2930566157   1.7872165960
C   -4.1106834419  -3.8753938638   2.0691928540
H   -4.0168407726  -3.7397312769   3.1505744205
H   -4.4349658381  -4.9019927982   1.8717595476
H   -4.8733035139  -3.1866141967   1.6899978524
C   -2.9007033534  -3.7983532750  -0.0997158828
O   -3.2274807360  -2.9214228876  -0.8795527981
O   -2.7016077506  -5.0676385587  -0.4456188644
C   -2.8795557510  -5.3763335995  -1.8525622577
H   -2.6748384663  -6.4433332590  -1.9411271212
H   -3.9045219391  -5.1550037190  -2.1622343504
H   -2.1730512607  -4.7986415105  -2.4543661780
  116
G(CENSO)=       -3013.53156858  G(xTB)=       -3012.71823626        !CONF39
C   -0.2639687971  -1.4317153242  -1.6682364869
H   -0.4406213903  -2.5022029071  -1.6817276173
C   -1.3224864837  -0.5958786379  -1.3045400099
C   -1.1200331516   0.7809041505  -1.2435189432
H   -1.9042656609   1.4649727419  -0.9325389656
C    0.1300792837   1.3180855446  -1.5652187904
C    1.1730076363   0.4810582503  -1.9582334495
H    2.1526802793   0.8871688178  -2.1827239281
C    0.9832792516  -0.8994423457  -1.9782677048
O    1.5043210862   3.2397001565  -1.9327059975
C    0.3921619991   2.7427663129  -1.3338341285
N   -0.2937683132   3.5208071231  -0.5836912558
C    0.3603830286   4.8552519094  -0.6278021866
C    1.6924625864   4.5651460652  -1.3610203335
H    2.5451329072   4.5119010926  -0.6735844133
H    1.9077676651   5.2594545163  -2.1776781368
C   -0.5308441347   5.8079132749  -1.4258153635
H   -1.5135085654   5.9028382905  -0.9514704303
H   -0.0744801997   6.8031337997  -1.4766478847
H   -0.6756302557   5.4387486353  -2.4475004107
C    0.6075765725   5.3752432220   0.7837566191
H    1.1984668249   4.6553117271   1.3589331260
H    1.1586747712   6.3222057997   0.7427346648
H   -0.3374383437   5.5558693026   1.3049187324
C   -2.5893649933  -1.2739684047  -0.8742030072
O   -2.6989095550  -2.5049277856  -0.9301353053
N   -3.5830283259  -0.5096155029  -0.3706253348
H   -3.5452028702   0.5029620035  -0.3776810901
C   -4.7860575466  -1.1548226778   0.1216263925
H   -4.5138939362  -1.8866188437   0.8931168655
C   -5.7501047226  -0.1218117141   0.7021683534
H   -5.2628109581   0.4255346486   1.5158336294
H   -6.6343369233  -0.6249734247   1.1033375615
H   -6.0686953022   0.5852951342  -0.0701098374
C   -5.4839807030  -1.9081961688  -1.0094488797
O   -5.5475708867  -1.5331707021  -2.1590607839
O   -6.0888121068  -3.0092349684  -0.5367906675
C   -6.8600165513  -3.7614744607  -1.5036112236
H   -6.2117305833  -4.1219742010  -2.3073371559
H   -7.2811810345  -4.6012871262  -0.9498847059
H   -7.6582689461  -3.1414738171  -1.9217214509
C    2.1850461618  -1.7579215595  -2.2095220110
O    3.1374151400  -1.3775355929  -2.8986359940
N    2.1816662954  -2.9505377495  -1.5668308760
H    1.5118276405  -3.1303284014  -0.8142994216
C    3.3616751731  -3.8005328554  -1.6203349168
H    3.2402532118  -4.5433380176  -0.8181860202
C    3.4972222730  -4.5316206367  -2.9528554365
H    4.3226760314  -5.2471059385  -2.9197394980
H    3.6734935296  -3.8287137832  -3.7704823249
H    2.5721797311  -5.0803660852  -3.1534651949
C    4.5873678592  -2.9857032239  -1.1986812749
O    4.5837858311  -2.1980085747  -0.2706316566
O    5.6791675888  -3.2980863894  -1.8975465771
C    6.8880174876  -2.5910796108  -1.5257984150
H    7.6668392089  -2.9882465129  -2.1773597710
H    6.7604410613  -1.5179292767  -1.6951567200
H    7.1334123694  -2.7770535967  -0.4766921208
C    0.1672117863   1.1881527587   1.8411297687
H    0.3056896992   2.2642426154   1.8606520761
C   -1.0663011508   0.6075705897   2.1209992153
C   -1.2008641315  -0.7801565174   2.0990549499
H   -2.1688241873  -1.2238727905   2.3043556305
C   -0.1158532460  -1.5758046569   1.7380229879
C    1.1206791571  -0.9893839091   1.4503199147
H    1.9407727749  -1.6463294512   1.1765913219
C    1.2687411463   0.3936545283   1.5100256278
O   -1.3991227081  -3.5673689934   2.0943677826
C   -0.2975779098  -3.0157920545   1.5296565593
N    0.4686377979  -3.7712792262   0.8340823642
C   -0.0888967331  -5.1469202726   0.9148499538
C   -1.4871628937  -4.9080053382   1.5279495877
H   -1.7427856069  -5.6003972058   2.3339041894
H   -2.2810489207  -4.8947708533   0.7718113022
C   -0.1724354101  -5.7715230168  -0.4721498734
H   -0.7430378871  -5.1323095736  -1.1539407768
H    0.8296168087  -5.9227455607  -0.8881028388
H   -0.6676781070  -6.7478214949  -0.4181768709
C    0.8011980235  -5.9761338936   1.8425572483
H    0.4229631249  -7.0022446577   1.9142133623
H    1.8267653056  -6.0114208109   1.4601868442
H    0.8228374590  -5.5424230721   2.8487281374
C   -2.3111662699   1.4082852852   2.3488843900
O   -3.2459217274   0.9581946580   3.0167524926
N   -2.3436387076   2.6259202060   1.7475058954
H   -1.6340246704   2.8682487210   1.0535670448
C   -3.5383773810   3.4422622998   1.7758348772
H   -4.1544812674   3.1042433550   2.6180890323
C   -3.1977258391   4.9253279060   1.9494532967
H   -2.6501936021   5.3013990611   1.0794000074
H   -2.5775004011   5.0534823385   2.8408370894
H   -4.1090047695   5.5159453798   2.0679802823
C   -4.3591553884   3.2265689743   0.5044418182
O   -4.0281167039   2.5307331255  -0.4368917187
O   -5.4951984549   3.9255783876   0.5456906424
C   -6.3356437113   3.8481548968  -0.6353455941
H   -6.6435384084   2.8153841618  -0.8162639420
H   -7.2017106063   4.4718986758  -0.4133395059
H   -5.7972334801   4.2341370394  -1.5050048342
C    2.5405450836   1.1134176853   1.1646788572
O    2.6152211019   2.3447133314   1.2637390904
N    3.5885891132   0.3741216684   0.7467107896
H    3.5188922783  -0.6199424407   0.5710425218
C    4.8421228749   1.0130608255   0.3638941869
H    5.6057984540   0.2235739112   0.3986052517
C    4.7924171427   1.5863017775  -1.0487612422
H    5.7664694024   1.9922091039  -1.3349036652
H    4.0441606073   2.3797958611  -1.1256974747
H    4.5339117288   0.7842282818  -1.7479371895
C    5.2561631523   1.9927644886   1.4644924788
O    5.2623148284   1.7129766797   2.6439238673
O    5.7041256723   3.1547829072   0.9675144076
C    6.1545172437   4.1148843856   1.9505713547
H    6.4809634680   4.9847834849   1.3792153415
H    5.3320467807   4.3845255712   2.6194856996
H    6.9856382190   3.7075228860   2.5333521133
  116
G(CENSO)=       -3013.53104947  G(xTB)=       -3012.71657340        !CONF40
C   -0.4178660536  -1.3587831024  -1.9443061472
H   -0.5951355971  -2.4287128621  -1.9716850100
C   -1.4648163562  -0.4521962258  -2.0700864917
C   -1.2056020099   0.9165623212  -2.0561788736
H   -2.0292608930   1.6158068831  -2.1479555716
C    0.0951820734   1.3726672987  -1.8521234392
C    1.1472692352   0.4600646852  -1.7130888402
H    2.1470129986   0.8561795104  -1.5561100526
C    0.8951172665  -0.9090721692  -1.7741509096
O   -0.6489599343   3.6350736929  -2.0965181009
C    0.3415196097   2.8077490755  -1.6771311845
N    1.3780521239   3.3339525604  -1.1403059031
C    1.2055939104   4.8082912278  -1.2001230225
C   -0.2764572596   4.9604316182  -1.6147247324
H   -0.4392956253   5.6734640140  -2.4267657559
H   -0.9287294214   5.1994123138  -0.7661188182
C    1.4838384008   5.4311176268   0.1626415895
H    1.2835620384   6.5082233926   0.1339473472
H    0.8478707715   4.9827460246   0.9333682752
H    2.5325293048   5.2882981283   0.4458737702
C    2.1520720104   5.3630616194  -2.2659894175
H    2.0511120012   6.4522477695  -2.3331120612
H    3.1919321604   5.1269021030  -2.0164149557
H    1.9260937390   4.9312964735  -3.2474879621
C   -2.8946543422  -0.8777443938  -2.1419224452
O   -3.7367731979  -0.2209561599  -2.7624367598
N   -3.2226562604  -1.9967592954  -1.4505548852
H   -2.5674213772  -2.4000583816  -0.7765084804
C   -4.6214521606  -2.3765250869  -1.3822292533
H   -5.0007609849  -2.5666414723  -2.3933584746
C   -4.8037116681  -3.6187240052  -0.5130617631
H   -4.2524873818  -4.4606406199  -0.9404576102
H   -5.8622918063  -3.8895784008  -0.4663407657
H   -4.4431519166  -3.4339672280   0.5039363945
C   -5.4527304421  -1.2456687193  -0.7793630372
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H   -6.7731474678   0.2448030238   3.0355798050
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C    4.4939713156   2.6557294971   0.8122296331
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C    5.1448626236   3.1342700804   2.1078362985
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H    4.4739176312   3.8460652021   2.5982118724
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O    6.6121142990   1.7056890542   0.2949492751
C    7.4927782205   0.9130590871  -0.5420805126
H    7.4472584746   1.2701817005  -1.5751208220
H    8.4919010805   1.0655315515  -0.1323804522
H    7.2128706682  -0.1407892951  -0.4975018693
  116
G(CENSO)=       -3013.53079099  G(xTB)=       -3012.71606990        !CONF41
C    0.0794391230  -1.4700652731  -1.6088949366
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H    0.6113898339   4.8442155454   1.3931357456
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O    6.1167688039  -3.0150699259  -0.6099122342
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C   -1.2663247196  -0.5990483208   2.1227343299
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C    1.1084231402  -0.6465602008   1.6566106359
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H    1.0077644625  -5.2203123514   3.1492369477
H    0.7512920645  -6.7142685245   2.2180983654
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C    4.7791649263   1.5980520626   0.8786409393
H    4.5832417824   2.6597236585   1.0632678504
C    5.8398004640   1.0847706223   1.8439708748
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H    6.9093500075   1.4616713512  -2.6435313780
H    7.3227170729  -0.2360393305  -2.2424389047
