76
id_28_30_maxcontrast_2_NH_NH_CCHHH_CCHHH_CCHHH SCF Done: -1720.22837969 A.U.
  C      1.131638     2.801235     0.482389
  C      0.639187     1.741402    -0.387786
  C     -0.702276     1.718778    -0.341988
  C     -1.167284     2.758611     0.563954
  C     -2.419340     3.196707     0.840039
  C     -3.606528     2.613114     0.234135
  N     -3.766030     1.346674    -0.085594
  C     -5.025877     1.240558    -0.682444
  C     -5.595190     0.050501    -1.055650
  C     -5.000907    -1.228390    -0.811772
  C     -5.543884    -2.495158    -1.018104
  C     -4.658980    -3.431865    -0.481681
  C     -3.564930    -2.737640     0.032298
  C     -2.384802    -3.282462     0.692325
  C     -1.130988    -2.860284     0.412454
  C     -0.635652    -1.963428    -0.625931
  C      0.705770    -1.932706    -0.581203
  C      1.169435    -2.803245     0.491098
  C      2.420996    -3.168823     0.854715
  C      3.610393    -2.601330     0.234463
  N      3.763815    -1.339404    -0.102798
  C      5.027384    -1.234566    -0.693557
  C      5.599850    -0.042640    -1.057703
  C      5.004806     1.233856    -0.809307
  C      5.546025     2.502503    -1.009495
  C      4.657706     3.434901    -0.473158
  C      3.561534     2.736420     0.034995
  C      2.379056     3.291434     0.673287
  N     -0.010186     3.340031     1.068561
  C     -4.774041     3.400854    -0.131996
  C     -5.639759     2.551204    -0.725097
  N     -3.789150    -1.414343    -0.183684
  N      0.012746    -3.334699     1.046055
  C      4.781524    -3.388712    -0.116622
  C      5.645495    -2.543068    -0.719346
  N      3.790863     1.414399    -0.182711
  H      1.274889     1.112199    -0.988184
  H     -1.374664     1.073611    -0.880043
  H     -4.895418     4.463377     0.013929
  H     -6.607922     2.797969    -1.130822
  H     -6.485061    -2.706804    -1.499349
  H     -4.768806    -4.504457    -0.490618
  H     -1.274468    -1.466597    -1.338540
  H      1.379588    -1.403403    -1.233666
  H      4.905292    -4.449238     0.041813
  H      6.615723    -2.791036    -1.119601
  H      6.488369     2.717795    -1.486781
  H      4.765304     4.507663    -0.477930
  C     -2.591621     4.401322     1.731886
  H     -2.018056     4.286003     2.657030
  H     -2.257475     5.329093     1.251378
  H     -3.631782     4.536998     2.022722
  C      2.559677     4.528886     1.517295
  H      2.103347     5.412292     1.055708
  H      2.102481     4.400245     2.503920
  H      3.613491     4.745423     1.680164
  C      6.962083    -0.012493    -1.696306
  H      7.699122     0.417972    -1.013865
  H      7.300667    -1.003282    -1.984266
  H      6.946224     0.610035    -2.592822
  C      2.596469    -4.248947     1.891933
  H      2.259654    -3.909392     2.878419
  H      2.027532    -5.151646     1.643334
  H      3.641710    -4.531716     2.002181
  C     -2.594823    -4.390328     1.692739
  H     -1.858305    -5.190047     1.570010
  H     -2.519418    -4.021836     2.722623
  H     -3.585567    -4.829525     1.589300
  C     -6.952710     0.021234    -1.704135
  H     -7.296524     1.013521    -1.980139
  H     -6.926720    -0.588559    -2.609245
  H     -7.691335    -0.424038    -1.032986
  H      3.267479     0.605980     0.150069
  H     -0.008122     4.205145     1.577439
  H     -0.001382    -3.885088     1.884911
  H     -3.260869    -0.611872     0.154761
64
id_28_30_maxcontrast_2_NH_NH_CCN_CCN_CCN SCF Done: -2037.77420189 A.U.
  C      3.028282     0.758059     0.253350
  C      1.869969     0.546262    -0.597886
  C      1.085693     1.635924    -0.535261
  C      1.703837     2.598430     0.360865
  C      1.322445     3.879747     0.652058
  C      0.111004     4.521441     0.174106
  N     -1.003114     3.897711    -0.138135
  C     -1.869969     4.894778    -0.581793
  C     -3.182440     4.675854    -0.897027
  C     -3.906207     3.450250    -0.751735
  C     -5.264003     3.218318    -0.944692
  C     -5.530503     1.916300    -0.521535
  C     -4.331220     1.360728    -0.092283
  C     -4.126440     0.025319     0.442165
  C     -3.028282    -0.758059     0.253350
  C     -1.869969    -0.546262    -0.597886
  C     -1.085693    -1.635924    -0.535261
  C     -1.703837    -2.598430     0.360865
  C     -1.322445    -3.879747     0.652058
  C     -0.111004    -4.521441     0.174106
  N      1.003114    -3.897711    -0.138135
  C      1.869969    -4.894778    -0.581793
  C      3.182440    -4.675854    -0.897027
  C      3.906207    -3.450250    -0.751735
  C      5.264003    -3.218318    -0.944692
  C      5.530503    -1.916300    -0.521535
  C      4.331220    -1.360728    -0.092283
  C      4.126440    -0.025319     0.442165
  N      2.856250     2.008956     0.812019
  C      0.019546     5.961865    -0.040144
  C     -1.207924     6.186984    -0.541765
  N     -3.352949     2.298781    -0.248083
  N     -2.856250    -2.008956     0.812019
  C     -0.019546    -5.961865    -0.040144
  C      1.207924    -6.186984    -0.541765
  N      3.352949    -2.298781    -0.248083
  H      1.730671    -0.325916    -1.214995
  H      0.174037     1.842790    -1.067935
  H      0.804053     6.675703     0.158191
  H     -1.649689     7.126367    -0.836321
  H     -5.967884     3.934233    -1.337962
  H     -6.481356     1.408391    -0.529129
  H     -1.730671     0.325916    -1.214995
  H     -0.174037    -1.842790    -1.067935
  H     -0.804053    -6.675703     0.158191
  H      1.649689    -7.126367    -0.836321
  H      5.967884    -3.934233    -1.337962
  H      6.481356    -1.408391    -0.529129
  H      2.395257    -2.286112     0.090026
  H      3.523573     2.456762     1.425594
  H     -3.523573    -2.456762     1.425594
  H     -2.395257     2.286112     0.090026
  C     -5.205550    -0.533504     1.188533
  N     -6.054629    -1.022545     1.790533
  C     -3.950287     5.791661    -1.366117
  N     -4.572004     6.676535    -1.751617
  C      2.226645     4.666218     1.421733
  N      2.985445     5.264633     2.046299
  C      5.205550     0.533504     1.188533
  N      6.054629     1.022545     1.790533
  C     -2.226645    -4.666218     1.421733
  N     -2.985445    -5.264633     2.046299
  C      3.950287    -5.791661    -1.366117
  N      4.572004    -6.676535    -1.751617
66
id_28_30_maxcontrast_2_NH_NH_CCN_CCN_CNHH SCF Done: -1964.06078890 A.U.
  C     -1.143275     2.827913     0.239897
  C     -0.767251     1.603709     0.792960
  C      0.626948     1.533170     0.778330
  C      1.109066     2.719011     0.218754
  C      2.432580     3.262645     0.009429
  C      3.640950     2.601025     0.035858
  C      4.919604     3.336005    -0.055766
  C      5.885651     2.422853     0.019027
  C      5.206989     1.118606     0.114373
  C      5.891433    -0.086416     0.106754
  C      5.264522    -1.366153     0.044925
  C      5.888433    -2.630006    -0.073236
  C      4.893888    -3.569636    -0.144651
  C      3.645733    -2.910901    -0.063593
  C      2.384655    -3.505348    -0.088678
  C      1.143261    -2.827928    -0.239916
  C      0.767128    -1.603755    -0.792965
  C     -0.627067    -1.533245    -0.778121
  C     -1.109080    -2.719049    -0.218364
  C     -2.432549    -3.262584    -0.008628
  C     -3.640933    -2.600985    -0.035299
  C     -4.919583    -3.335961     0.056482
  C     -5.885639    -2.422855    -0.018805
  C     -5.207004    -1.118632    -0.114509
  C     -5.891444     0.086385    -0.107306
  C     -5.264537     1.366136    -0.045572
  C     -5.888447     2.630010     0.072390
  C     -4.893904     3.569618     0.143962
  C     -3.645732     2.910857     0.063158
  C     -2.384651     3.505290     0.088440
  N      0.027936     3.481609    -0.088083
  N      3.861845     1.263987     0.143039
  N      3.929736    -1.554357     0.049293
  N     -0.027884    -3.481622     0.088312
  N     -3.861841    -1.264001    -0.142953
  N     -3.929751     1.554321    -0.049760
  H     -1.435016     0.865594     1.208660
  H      1.243244     0.738862     1.160311
  H      5.012833     4.406929    -0.149977
  H      6.955008     2.564451    -0.006665
  H      6.953444    -2.787262    -0.120243
  H      5.039431    -4.629325    -0.286335
  H     -5.012811    -4.406849     0.151089
  H     -6.954998    -2.564471     0.006763
  H     -6.953464     2.787304     0.119177
  H     -5.039455     4.629318     0.285554
  H     -1.243489    -0.739009    -1.160049
  H      1.434843    -0.865681    -1.208820
  H      0.084110     4.333252    -0.627337
  H      3.303509    -0.755087     0.139613
  C      2.437775     4.664271    -0.246470
  N      2.333741     5.790645    -0.467549
  C      7.313951    -0.078068     0.092156
  N      8.464872    -0.093387     0.081895
  N      2.299563    -4.855741     0.086848
  H      3.132101    -5.376088     0.304144
  H      1.573340    -5.364420    -0.392431
  C     -2.437721    -4.664104     0.247850
  N     -2.333626    -5.790383     0.469384
  C     -7.313967     0.078046    -0.092985
  N     -8.464888     0.093373    -0.082959
  N     -2.299489     4.855668    -0.087192
  H     -1.573326     5.364342     0.392177
  H     -3.131959     5.376016    -0.304723
  H     -3.303540     0.755000    -0.139779
  H     -0.083985    -4.333203     0.627671
60
id_28_30_maxcontrast_2_NH_NH_CCN_CH_CH SCF Done: -1668.89593134 A.U.
  C      0.420348     3.098560     0.218982
  C      0.222638     1.722851     0.619761
  C     -1.100355     1.450805     0.619178
  C     -1.815148     2.642283     0.207773
  C     -3.167379     2.866370     0.030389
  C     -4.224656     1.884008     0.071222
  N     -4.080595     0.575923     0.088791
  C     -5.380854     0.058244     0.089442
  C     -5.712029    -1.254225     0.045605
  C     -4.832626    -2.372989    -0.008743
  C     -5.155187    -3.727046     0.000621
  C     -3.958739    -4.439834    -0.016453
  C     -2.909286    -3.520116    -0.051109
  C     -1.523349    -3.860767    -0.040557
  C     -0.420346    -3.098573    -0.218676
  C     -0.222610    -1.722997    -0.619916
  C      1.100383    -1.450948    -0.619318
  C      1.815153    -2.642283    -0.207428
  C      3.167372    -2.866327    -0.029915
  C      4.224690    -1.884003    -0.071152
  N      4.080610    -0.575936    -0.088927
  C      5.380799    -0.058239    -0.089970
  C      5.711992     1.254210    -0.046343
  C      4.832563     2.372947     0.008169
  C      5.155204     3.726992    -0.001316
  C      3.958748     4.439801     0.016137
  C      2.909291     3.520090     0.051092
  C      1.523352     3.860764     0.040901
  C     -5.633848     2.284226     0.065498
  C     -6.344676     1.146195     0.087314
  C      5.633893    -2.284220    -0.065684
  C      6.344689    -1.146161    -0.087905
  H      1.008104     1.050317     0.926223
  H     -1.595527     0.540900     0.908380
  H     -5.993144     3.301698     0.050834
  H     -7.417975     1.027738     0.091644
  H     -6.156164    -4.127466     0.027813
  H     -3.835800    -5.511490    -0.011277
  H     -1.008056    -1.050573    -0.926676
  H      1.595560    -0.541135    -0.908803
  H      5.993180    -3.301683    -0.050901
  H      7.417987    -1.027689    -0.092520
  H      6.156177     4.127386    -0.028823
  H      3.835788     5.511451     0.010981
  N      0.868818    -3.600979    -0.025669
  N     -0.868833     3.601059     0.026303
  H      1.076358    -4.524441     0.323057
  H     -1.076393     4.524616    -0.322156
  H     -6.767943    -1.497974     0.046799
  H      6.767946     1.497994    -0.047807
  N     -3.468604    -2.270646    -0.051605
  N      3.468621     2.270620     0.051420
  H      3.026162     1.359289     0.017147
  H     -3.026120    -1.359350    -0.017012
  H     -1.347881    -4.911180     0.169630
  H      1.347903     4.911239    -0.168972
  C      3.524964    -4.210972     0.264224
  N      3.736843    -5.318301     0.503603
  C     -3.524989     4.211112    -0.263296
  N     -3.736884     5.318519    -0.502304
64
id_28_30_maxcontrast_2_NH_NH_CCN_CNOO_CF SCF Done: -2276.36905438 A.U.
  C      0.932367    -2.732416     0.261138
  C      0.529452    -1.512648     0.791479
  C     -0.869326    -1.487879     0.771065
  C     -1.307321    -2.690177     0.227413
  C     -2.628041    -3.238231    -0.009918
  C     -3.818434    -2.573947    -0.034811
  C     -5.109909    -3.252034    -0.184568
  C     -6.049292    -2.309394    -0.103745
  C     -5.330727    -1.028462     0.066104
  C     -5.936471     0.253255     0.093629
  C     -5.234406     1.461377     0.014618
  C     -5.719608     2.823663     0.070909
  C     -4.650804     3.644683     0.020925
  C     -3.462457     2.844384    -0.083570
  C     -2.204824     3.336752    -0.163313
  C     -0.934801     2.722828    -0.352331
  C     -0.533148     1.471001    -0.802589
  C      0.865517     1.445340    -0.777754
  C      1.305125     2.679134    -0.312204
  C      2.625967     3.239567    -0.106432
  C      3.815241     2.577937    -0.013305
  C      5.103936     3.270750     0.087551
  C      6.046282     2.328242     0.116333
  C      5.332446     1.034365     0.064838
  C      5.937403    -0.245872     0.050216
  C      5.232787    -1.454507    -0.001504
  C      5.722561    -2.815005    -0.065074
  C      4.654097    -3.637807    -0.073319
  C      3.461318    -2.840771     0.004618
  C      2.203654    -3.336978     0.050857
  N     -0.201467    -3.430124    -0.062576
  N     -4.012772    -1.210949     0.096239
  N     -3.885620     1.515905    -0.088413
  N      0.200061     3.438091    -0.073152
  N      4.013556     1.210719    -0.019296
  N      3.881629    -1.512198     0.047700
  H      1.176320    -0.741433     1.176377
  H     -1.513221    -0.707353     1.135087
  H     -5.242318    -4.314794    -0.315648
  H     -7.116833    -2.425311    -0.152708
  H     -6.756740     3.094794     0.131567
  H     -4.651189     4.722228     0.038738
  H      5.233449     4.341671     0.109756
  H      7.111586     2.451433     0.183688
  H      6.760974    -3.083290    -0.117835
  H      4.656804    -4.714686    -0.115125
  H      1.506965     0.640722    -1.089234
  H     -1.179768     0.676659    -1.137065
  H     -0.209241    -4.367238    -0.439411
  H     -3.345425     0.649944    -0.063177
  C     -2.645340    -4.647667    -0.254158
  N     -2.576254    -5.776281    -0.464628
  N     -7.379578     0.325926     0.211030
  O     -7.949747    -0.564858     0.819339
  O     -7.960199     1.274132    -0.294195
  F     -2.107252     4.676279    -0.017284
  C      2.644286     4.663585     0.028807
  N      2.576169     5.805366     0.149917
  N      7.386490    -0.331991     0.102929
  O      7.990202     0.498709     0.760062
  O      7.934675    -1.236751    -0.506112
  F      2.109007    -4.670213    -0.145736
  H      3.344033    -0.643441     0.052645
  H      0.208707     4.395973     0.247100
58
id_28_30_maxcontrast_2_NH_NH_CF_CF_CF SCF Done: -2079.92267400 A.U.
  C      1.142224     2.923501     0.243293
  C      0.680489     1.618475     0.680633
  C     -0.666895     1.612267     0.667864
  C     -1.132115     2.909696     0.223740
  C     -2.379889     3.373013     0.003138
  C     -3.658465     2.719801     0.028746
  N     -3.854203     1.414438     0.064647
  C     -5.237155     1.262938     0.052402
  C     -5.853548     0.048027     0.020778
  C     -5.278315    -1.243753    -0.014763
  C     -5.902836    -2.485518    -0.010345
  C     -4.900359    -3.452973    -0.027639
  C     -3.672705    -2.789689    -0.047303
  C     -2.382612    -3.410126    -0.030811
  C     -1.142224    -2.923501    -0.243292
  C     -0.680489    -1.618476    -0.680633
  C      0.666895    -1.612267    -0.667864
  C      1.132115    -2.909696    -0.223739
  C      2.379889    -3.373013    -0.003137
  C      3.658465    -2.719801    -0.028746
  N      3.854203    -1.414438    -0.064647
  C      5.237155    -1.262938    -0.052402
  C      5.853548    -0.048027    -0.020779
  C      5.278315     1.243753     0.014762
  C      5.902836     2.485518     0.010344
  C      4.900359     3.452973     0.027639
  C      3.672705     2.789689     0.047303
  C      2.382612     3.410126     0.030812
  N      0.001094     3.679935     0.043935
  C     -4.900901     3.465254    -0.010935
  C     -5.891017     2.544644     0.013302
  N     -3.920080    -1.451608    -0.041813
  N     -0.001094    -3.679935    -0.043934
  C      4.900901    -3.465254     0.010934
  C      5.891017    -2.544644    -0.013303
  N      3.920079     1.451608     0.041813
  H     -0.001512     4.598820    -0.364015
  H      1.316219     0.812016     1.009752
  H     -1.323345     0.814267     0.968447
  H     -4.985302     4.539085    -0.048399
  H     -6.956988     2.706728    -0.003733
  H     -3.280254    -0.665385     0.006073
  H     -6.968321    -2.644806     0.004982
  H     -5.019892    -4.523030    -0.028270
  H      0.001512    -4.598820     0.364016
  H     -1.316219    -0.812016    -1.009753
  H      1.323345    -0.814267    -0.968448
  H      4.985302    -4.539085     0.048399
  H      6.956989    -2.706728     0.003732
  H      3.280254     0.665385    -0.006073
  H      6.968321     2.644806    -0.004984
  H      5.019892     4.523030     0.028270
  F     -2.450064     4.694563    -0.330644
  F      2.441382     4.731690    -0.292613
  F      7.192423    -0.038767    -0.013137
  F      2.450064    -4.694563     0.330645
  F     -2.441382    -4.731690     0.292614
  F     -7.192423     0.038767     0.013135
62
id_28_30_maxcontrast_2_NH_NH_CH_CCN_CCN SCF Done: -1853.32736687 A.U.
  C      1.488514     2.808568     0.216163
  C      0.910261     1.551126     0.665318
  C     -0.432316     1.665845     0.653099
  C     -0.786657     3.000036     0.202979
  C     -1.980150     3.609066     0.016977
  C     -3.307373     3.065761     0.067803
  N     -3.663422     1.792586     0.081551
  C     -5.053251     1.803039     0.066032
  C     -5.838986     0.680676    -0.009397
  C     -5.404574    -0.672712    -0.075754
  C     -6.172223    -1.831752    -0.149568
  C     -5.296133    -2.911574    -0.157713
  C     -3.996664    -2.407191    -0.093549
  C     -2.787782    -3.198337    -0.022968
  C     -1.488514    -2.808570    -0.216146
  C     -0.910262    -1.551135    -0.665320
  C      0.432315    -1.665853    -0.653100
  C      0.786657    -3.000037    -0.202960
  C      1.980150    -3.609065    -0.016954
  C      3.307373    -3.065761    -0.067795
  N      3.663422    -1.792586    -0.081552
  C      5.053251    -1.803039    -0.066048
  C      5.838986    -0.680675     0.009372
  C      5.404575     0.672712     0.075735
  C      6.172224     1.831753     0.149544
  C      5.296134     2.911574     0.157703
  C      3.996664     2.407191     0.093552
  C      2.787782     3.198338     0.022988
  C     -4.463526     3.954719     0.053435
  C     -5.551726     3.165438     0.064727
  N     -4.082199    -1.048612    -0.051091
  C      4.463526    -3.954719    -0.053436
  C      5.551726    -3.165438    -0.064744
  N      4.082200     1.048611     0.051088
  H      1.477716     0.699252     1.004915
  H     -1.158766     0.935146     0.965081
  H     -4.421474     5.033464     0.041129
  H     -6.592098     3.451229     0.058604
  H     -3.354983    -0.350003     0.055102
  H     -7.249255    -1.862310    -0.189405
  H     -5.549761    -3.958093    -0.204788
  H     -1.477718    -0.699266    -1.004929
  H      1.158765    -0.935159    -0.965094
  H      4.421474    -5.033464    -0.041126
  H      6.592098    -3.451229    -0.058632
  H      3.354982     0.350002    -0.055096
  H      7.249256     1.862311     0.189369
  H      5.549761     3.958093     0.204779
  C     -2.968213    -4.570768     0.319672
  N     -3.043776    -5.685770     0.594270
  C      2.968212     4.570773    -0.319634
  N      3.043774     5.685778    -0.594216
  N     -0.421778    -3.643551     0.002390
  N      0.421778     3.643553    -0.002359
  H     -0.513865    -4.573429     0.381581
  H      0.513866     4.573436    -0.381538
  H      1.944126    -4.666542     0.224660
  H     -1.944125     4.666546    -0.224623
  C     -7.260152     0.868389    -0.035728
  N     -8.399884     1.007082    -0.056750
  C      7.260153    -0.868388     0.035686
  N      8.399885    -1.007080     0.056695
60
id_28_30_maxcontrast_2_NH_NH_CH_CCN_CH SCF Done: -1668.87873534 A.U.
  C      1.117014     2.916466     0.137896
  C      0.644448     1.625883     0.593237
  C     -0.705011     1.625262     0.591478
  C     -1.172806     2.919066     0.129977
  C     -2.438225     3.403755    -0.063693
  C     -3.668178     2.700015    -0.027507
  N     -3.872072     1.390594     0.042253
  C     -5.248265     1.225662     0.015117
  C     -5.894494     0.020625     0.010976
  C     -5.277388    -1.277294     0.018009
  C     -5.880581    -2.528851     0.063427
  C     -4.857651    -3.475819     0.084425
  C     -3.639097    -2.800194     0.037958
  C     -2.353580    -3.422753     0.069027
  C     -1.117014    -2.916466    -0.137896
  C     -0.644448    -1.625883    -0.593237
  C      0.705011    -1.625262    -0.591478
  C      1.172806    -2.919066    -0.129977
  C      2.438225    -3.403755     0.063693
  C      3.668178    -2.700015     0.027507
  N      3.872072    -1.390594    -0.042253
  C      5.248265    -1.225662    -0.015118
  C      5.894494    -0.020625    -0.010976
  C      5.277388     1.277294    -0.018009
  C      5.880581     2.528851    -0.063427
  C      4.857651     3.475819    -0.084425
  C      3.639097     2.800194    -0.037958
  C      2.353580     3.422753    -0.069027
  N     -0.044344     3.664363    -0.071582
  C     -4.939209     3.436364    -0.101861
  C     -5.916155     2.523172    -0.060608
  N     -3.922812    -1.460135    -0.005671
  N      0.044344    -3.664363     0.071582
  C      4.939209    -3.436364     0.101861
  C      5.916155    -2.523172     0.060608
  N      3.922812     1.460135     0.005671
  H     -0.049831     4.567378    -0.515115
  H      1.280983     0.825025     0.934935
  H     -1.368858     0.843237     0.916635
  H     -5.030145     4.510496    -0.165721
  H     -6.984474     2.672385    -0.088073
  H     -3.302317    -0.656947     0.014743
  H     -6.943562    -2.706654     0.084992
  H     -4.965215    -4.548522     0.120453
  H      0.049831    -4.567378     0.515115
  H     -1.280983    -0.825025    -0.934935
  H      1.368858    -0.843237    -0.916635
  H      5.030145    -4.510496     0.165721
  H      6.984474    -2.672385     0.088073
  H      3.302317     0.656947    -0.014743
  H      6.943562     2.706654    -0.084992
  H      4.965215     4.548522    -0.120453
  H      2.402795     4.478288    -0.318488
  H     -2.402795    -4.478288     0.318488
  H     -2.522995     4.460778    -0.291629
  H      2.522995    -4.460778     0.291630
  C      7.324621    -0.022932     0.012403
  N      8.473729    -0.009374     0.028646
  C     -7.324621     0.022932    -0.012404
  N     -8.473729     0.009374    -0.028647
64
id_28_30_maxcontrast_2_NH_NH_CH_CH_CCHHH SCF Done: -1563.02805784 A.U.
  C      1.732554     2.783713     0.142765
  C      1.099732     1.556008     0.604096
  C     -0.238425     1.717400     0.602523
  C     -0.551085     3.063401     0.154111
  C     -1.727381     3.717053    -0.017908
  C     -3.073376     3.225917     0.043629
  C     -4.191460     4.167685     0.000326
  C     -5.313248     3.428057     0.024375
  C     -4.883289     2.042783     0.063992
  C     -5.733576     0.986451    -0.005156
  C     -5.415847    -0.394951    -0.053444
  C     -6.281302    -1.474134    -0.178679
  C     -5.510758    -2.636217    -0.157841
  C     -4.169999    -2.266453    -0.023528
  C     -3.024619    -3.145244     0.068874
  C     -1.732553    -2.783735    -0.141976
  C     -1.099779    -1.556246    -0.603964
  C      0.238374    -1.717640    -0.602465
  C      0.551078    -3.063457    -0.153506
  C      1.727403    -3.717074     0.018427
  C      3.073373    -3.225949    -0.043778
  C      4.191493    -4.167700    -0.001035
  C      5.313255    -3.428054    -0.025684
  C      4.883251    -2.042785    -0.065040
  C      5.733547    -0.986446     0.003854
  C      5.415840     0.394946     0.052584
  C      6.281380     1.474065     0.177759
  C      5.510862     2.636171     0.157672
  C      4.170023     2.266502     0.023842
  C      3.024632     3.145353    -0.067830
  N      0.673137     3.665085    -0.057207
  N     -3.489071     1.973783     0.091733
  N     -4.142082    -0.900224     0.029362
  N     -0.673116    -3.664977     0.058373
  N      3.489020    -1.973810    -0.092090
  N      4.142053     0.900281    -0.029486
  H      1.628781     0.679114     0.943475
  H     -0.987448     1.010991     0.916675
  H     -4.097752     5.242974    -0.041081
  H     -6.340268     3.761701     0.002199
  H     -7.353269    -1.403921    -0.277190
  H     -5.878679    -3.643156    -0.258385
  H      4.097822    -5.242991     0.040426
  H      6.340292    -3.761681    -0.004040
  H      7.353391     1.403792     0.275751
  H      5.878907     3.643047     0.258345
  H      0.987377    -1.011378    -0.916997
  H     -1.628884    -0.679502    -0.943638
  H      0.767852     4.552048    -0.518686
  H     -3.355537    -0.281055     0.182147
  H     -1.653463     4.773228    -0.258363
  H     -6.792834     1.213056    -0.051591
  H      1.653557    -4.773162     0.259284
  H      6.792831    -1.213042     0.049752
  H      3.355412     0.281178    -0.182015
  H     -0.767820    -4.551997     0.519737
  C     -3.286554    -4.580814     0.457690
  H     -2.853666    -5.276044    -0.267352
  H     -2.851210    -4.806241     1.437794
  H     -4.347423    -4.797342     0.534833
  C      3.286505     4.581153    -0.455833
  H      2.852454     4.806724    -1.436482
  H      2.852295     5.275926     0.268844
  H      4.347377     4.798217    -0.531357
60
id_28_30_maxcontrast_2_NH_NH_CH_CH_CCN SCF Done: -1668.88867021 A.U.
  C      1.833332    -2.647845    -0.209791
  C      1.105346    -1.463779    -0.642890
  C     -0.213984    -1.739485    -0.625888
  C     -0.404484    -3.109119    -0.190010
  C     -1.515122    -3.851901    -0.001667
  C     -2.901815    -3.463500    -0.050554
  C     -3.951590    -4.464993    -0.034303
  C     -5.119573    -3.787287    -0.046904
  C     -4.771117    -2.386975    -0.053066
  C     -5.678302    -1.366742     0.017106
  C     -5.429799     0.015754     0.079330
  C     -6.345696     1.064632     0.153216
  C     -5.628083     2.254371     0.162434
  C     -4.268841     1.931178     0.096419
  C     -3.175790     2.876304     0.027528
  C     -1.833336     2.647808     0.209928
  C     -1.105355     1.463681     0.642866
  C      0.213976     1.739380     0.625902
  C      0.404485     3.109081     0.190238
  C      1.515113     3.851880     0.001938
  C      2.901825     3.463490     0.050720
  C      3.951587     4.465015     0.034461
  C      5.119575     3.787319     0.046897
  C      4.771133     2.386994     0.052877
  C      5.678299     1.366764    -0.017469
  C      5.429788    -0.015735    -0.079716
  C      6.345668    -1.064627    -0.153644
  C      5.628046    -2.254362    -0.162724
  C      4.268813    -1.931161    -0.096536
  C      3.175788    -2.876316    -0.027431
  N      0.880703    -3.605492     0.003326
  N     -3.388269    -2.233925    -0.066207
  N     -4.170170     0.577308     0.053267
  N     -0.880707     3.605491    -0.003013
  N      3.388272     2.233951     0.066193
  N      4.170127    -0.577298    -0.053515
  H      1.562817    -0.545817    -0.975765
  H     -1.026005    -1.097881    -0.922510
  H     -3.797688    -5.533740    -0.019049
  H     -6.124460    -4.182627    -0.038786
  H     -7.417553     0.949877     0.195055
  H     -6.019237     3.257577     0.210963
  H      3.797706     5.533767     0.019352
  H      6.124445     4.182703     0.038755
  H      7.417524    -0.949931    -0.195619
  H      6.019217    -3.257563    -0.211251
  H      1.025984     1.097711     0.922415
  H     -1.562801     0.545666     0.975628
  H      1.088023    -4.519667     0.374458
  H     -3.353600    -0.012894    -0.053881
  H     -1.356160    -4.898314     0.240821
  H     -6.725780    -1.646702     0.037058
  C     -3.530885     4.215868    -0.299058
  N     -3.752145     5.315072    -0.561379
  H      1.356132     4.898318    -0.240440
  H      6.725776     1.646715    -0.037539
  C      3.530937    -4.215819     0.299335
  N      3.752252    -5.314977     0.561806
  H      3.353589     0.012936     0.053733
  H     -1.088022     4.519718    -0.374019
58
id_28_30_maxcontrast_2_NH_NH_CH_CH_CF SCF Done: -1682.92917308 A.U.
  C      1.394398     2.803939     0.197107
  C      0.795251     1.561566     0.635532
  C     -0.545365     1.701546     0.610818
  C     -0.876637     3.042836     0.158124
  C     -2.078877     3.644589    -0.046910
  C     -3.383201     3.057400    -0.010022
  C     -4.578782     3.903222    -0.065255
  C     -5.634867     3.075010    -0.033775
  C     -5.093149     1.726625     0.019336
  C     -5.842983     0.597192    -0.006629
  C     -5.370879    -0.746249    -0.022929
  C     -6.097209    -1.931901    -0.018685
  C     -5.183530    -2.987818    -0.014324
  C     -3.906774    -2.434345    -0.023157
  C     -2.677422    -3.165053     0.009277
  C     -1.394403    -2.803932    -0.195153
  C     -0.795218    -1.562253    -0.635553
  C      0.545391    -1.702181    -0.610513
  C      0.876669    -3.042765    -0.155685
  C      2.078916    -3.644396     0.049714
  C      3.383240    -3.057360     0.011018
  C      4.578911    -3.903187     0.065288
  C      5.634937    -3.074980     0.031816
  C      5.093126    -1.726619    -0.021395
  C      5.843071    -0.597207     0.003341
  C      5.371050     0.746207     0.020160
  C      6.097146     1.931989     0.014828
  C      5.183379     2.987785     0.011923
  C      3.906624     2.434202     0.022719
  C      2.677365     3.165117    -0.007674
  N      0.333674     3.673822    -0.021218
  N     -3.697392     1.775810     0.041475
  N     -4.040865    -1.074868    -0.031107
  N     -0.333651    -3.673237     0.025171
  N      3.697422    -1.775839    -0.041698
  N      4.040806     1.074800     0.030394
  H      1.341884     0.693937     0.969955
  H     -1.289431     0.984071     0.909796
  H     -4.574154     4.982267    -0.112591
  H     -6.685602     3.323842    -0.055364
  H     -7.173428    -2.002651    -0.014622
  H     -5.395972    -4.043605    -0.007584
  H      4.574406    -4.982201     0.113323
  H      6.685694    -3.323831     0.052189
  H      7.173353     2.002889     0.009118
  H      5.395707     4.043587     0.004908
  H      1.289448    -0.985179    -0.910674
  H     -1.341887    -0.695142    -0.971264
  H      0.448742     4.582484    -0.435700
  H     -3.339016    -0.341873     0.010793
  H     -2.060473     4.702238    -0.287603
  H     -6.920284     0.712967    -0.026514
  F     -2.858975    -4.473042     0.337073
  H      2.060539    -4.701706     0.291871
  H      6.920384    -0.713097     0.021806
  F      2.858858     4.473479    -0.333950
  H      3.338911     0.341797    -0.010484
  H     -0.448799    -4.582009     0.439364
58
id_28_30_maxcontrast_2_NH_NH_CH_CH_CH SCF Done: -1484.43207412 A.U.
  C      1.159936     2.965972     0.126559
  C      0.676866     1.668895     0.576286
  C     -0.669237     1.673403     0.568628
  C     -1.136754     2.972506     0.111132
  C     -2.388872     3.449150    -0.093518
  C     -3.639842     2.745105    -0.039797
  N     -3.831088     1.440511     0.023965
  C     -5.215276     1.262211     0.018206
  C     -5.857981     0.063753     0.013137
  C     -5.279229    -1.229650     0.009354
  C     -5.911480    -2.469373     0.036871
  C     -4.917707    -3.446200     0.057225
  C     -3.678739    -2.801601     0.031207
  C     -2.403299    -3.456121     0.074220
  C     -1.159936    -2.965972    -0.126555
  C     -0.676866    -1.668896    -0.576285
  C      0.669237    -1.673404    -0.568627
  C      1.136754    -2.972506    -0.111127
  C      2.388872    -3.449150     0.093523
  C      3.639842    -2.745104     0.039798
  N      3.831088    -1.440511    -0.023965
  C      5.215276    -1.262211    -0.018210
  C      5.857981    -0.063753    -0.013143
  C      5.279229     1.229650    -0.009358
  C      5.911480     2.469373    -0.036876
  C      4.917707     3.446200    -0.057228
  C      3.678739     2.801601    -0.031206
  C      2.403299     3.456121    -0.074215
  N      0.008764     3.721159    -0.074724
  C     -4.903963     3.474562    -0.088232
  C     -5.879824     2.549006    -0.039852
  N     -3.924454    -1.460387    -0.001365
  N     -0.008764    -3.721158     0.074732
  C      4.903963    -3.474561     0.088231
  C      5.879824    -2.549006     0.039847
  N      3.924454     1.460387     0.001364
  H      0.012088     4.608536    -0.547508
  H      1.308218     0.862911     0.916053
  H     -1.336695     0.889307     0.882220
  H     -2.473894     4.501472    -0.345641
  H     -5.001931     4.548826    -0.143244
  H     -6.949297     2.699382    -0.052648
  H     -6.941905     0.085518     0.003879
  H     -3.278095    -0.679642     0.028235
  H     -6.979422    -2.621716     0.046061
  H     -5.052621    -4.516111     0.079876
  H     -2.472690    -4.509737     0.325044
  H     -0.012087    -4.608536     0.547515
  H     -1.308218    -0.862913    -0.916055
  H      1.336695    -0.889310    -0.882221
  H      2.473894    -4.501471     0.345649
  H      5.001932    -4.548826     0.143244
  H      6.949298    -2.699382     0.052641
  H      6.941905    -0.085518    -0.003888
  H      3.278095     0.679641    -0.028233
  H      6.979422     2.621716    -0.046070
  H      5.052620     4.516111    -0.079879
  H      2.472690     4.509738    -0.325037
62
id_28_30_maxcontrast_2_NH_NH_CH_CH_CNHH SCF Done: -1595.13616580 A.U.
  C      1.629659     2.743904     0.159482
  C      1.021134     1.546096     0.674523
  C     -0.325641     1.698224     0.661434
  C     -0.643270     3.012091     0.144003
  C     -1.832463     3.654121    -0.071307
  C     -3.157782     3.146693     0.001318
  N     -3.563117     1.891079     0.104565
  C     -4.956894     1.940725     0.079966
  C     -5.791793     0.875423     0.044513
  C     -5.423823    -0.503082     0.006344
  C     -6.241421    -1.617366    -0.130125
  C     -5.414502    -2.743838    -0.145233
  C     -4.097438    -2.309209    -0.013963
  C     -2.918130    -3.136989     0.048605
  C     -1.629660    -2.743906    -0.159455
  C     -1.021138    -1.546115    -0.674534
  C      0.325638    -1.698241    -0.661448
  C      0.643270    -3.012091    -0.143979
  C      1.832464    -3.654116     0.071342
  C      3.157783    -3.146690    -0.001308
  N      3.563116    -1.891077    -0.104572
  C      4.956894    -1.940724    -0.080000
  C      5.791794    -0.875422    -0.044565
  C      5.423824     0.503082    -0.006385
  C      6.241423     1.617366     0.130082
  C      5.414504     2.743837     0.145217
  C      4.097437     2.309208     0.013967
  C      2.918129     3.136989    -0.048572
  N      0.568654     3.619420    -0.088869
  C     -4.296963     4.073538    -0.077492
  C     -5.405681     3.325284    -0.009566
  N     -4.130886    -0.943839     0.074878
  N     -0.568654    -3.619419     0.088915
  C      4.296964    -4.073536     0.077487
  C      5.405682    -3.325283     0.009531
  N      4.130886     0.943839    -0.074891
  H      0.676580     4.398780    -0.718005
  H      1.559090     0.688911     1.050203
  H     -1.068954     0.998039     1.001285
  H     -4.215779     5.147089    -0.166243
  H     -6.437318     3.644152    -0.036494
  H     -3.371119    -0.280978     0.197053
  H     -7.315787    -1.595344    -0.221453
  H     -5.730644    -3.765751    -0.281156
  H     -0.676568    -4.398729     0.718115
  H     -1.559098    -0.688943    -1.050241
  H      1.068947    -0.998066    -1.001327
  H      4.215782    -5.147085     0.166248
  H      6.437319    -3.644151     0.036440
  H      3.371117     0.280977    -0.197048
  H      7.315791     1.595345     0.221389
  H      5.730647     3.765749     0.281143
  H     -1.763857     4.702067    -0.343756
  H     -6.855979     1.074202     0.001009
  H      1.763860    -4.702056     0.343812
  H      6.855980    -1.074201    -0.001081
  N      3.115449     4.478105    -0.404075
  H      2.720772     5.150954     0.238891
  H      4.055779     4.711021    -0.678556
  N     -3.115456    -4.478090     0.404141
  H     -4.055793    -4.711013     0.678590
  H     -2.720720    -5.150962    -0.238764
62
id_28_30_maxcontrast_2_NH_NH_CH_CH_CNOO SCF Done: -1893.43118568 A.U.
  C      2.588670    -2.156590    -0.224524
  C      1.669860    -1.123671    -0.702828
  C      0.417830    -1.631639    -0.703250
  C      0.477916    -3.004395    -0.262526
  C     -0.440201    -3.984539    -0.120251
  C     -1.874576    -3.971129    -0.189821
  C     -2.614652    -5.212685    -0.176258
  C     -3.922853    -4.868633    -0.148867
  C     -3.954048    -3.429724    -0.130107
  C     -5.104318    -2.697873     0.049407
  C     -5.263316    -1.316941     0.170519
  C     -6.424905    -0.610040     0.496844
  C     -6.117924     0.737643     0.511974
  C     -4.759524     0.872623     0.176590
  C     -3.965335     2.078235     0.015854
  C     -2.588637     2.156389     0.225724
  C     -1.669586     1.122866     0.702254
  C     -0.417510     1.630755     0.702473
  C     -0.477777     3.004012     0.263401
  C      0.440265     3.984290     0.121350
  C      1.874687     3.970918     0.189420
  C      2.614652     5.212532     0.174839
  C      3.922848     4.868606     0.145929
  C      3.954160     3.429697     0.127461
  C      5.104353     2.697875    -0.052763
  C      5.263262     1.316862    -0.173018
  C      6.424583     0.609576    -0.499589
  C      6.117496    -0.738099    -0.513085
  C      4.759352    -0.872604    -0.176534
  C      3.965231    -2.078051    -0.014208
  N      1.826708    -3.245797    -0.009819
  N     -2.673040    -2.910112    -0.178406
  N     -4.265313    -0.381067    -0.009134
  N     -1.826729     3.245832     0.011987
  N      2.673282     2.909952     0.177278
  N      4.265374     0.381256     0.008369
  H      1.957992    -0.140073    -1.036396
  H     -0.488698    -1.140000    -1.014124
  H     -2.181945    -6.202028    -0.179971
  H     -4.786725    -5.515949    -0.122087
  H     -7.382631    -1.059467     0.708808
  H     -6.783695     1.553748     0.716238
  H      2.181848     6.201832     0.178920
  H      4.786631     5.515992     0.118027
  H      7.382176     1.058759    -0.712665
  H      6.783052    -1.554527    -0.716846
  H      0.489136     1.138651     1.012251
  H     -1.957508     0.138910     1.034939
  H      2.251910    -4.098356     0.334004
  H     -3.338822    -0.661443    -0.301968
  H     -0.031594    -4.962337     0.118922
  H     -6.022621    -3.267704     0.142736
  N     -4.669222     3.259294    -0.394837
  O     -4.032645     4.305050    -0.586611
  O     -5.876364     3.212919    -0.553492
  H      0.031407     4.962294    -0.116541
  H      6.022512     3.267732    -0.147320
  N      4.669153    -3.258414     0.398336
  O      4.032658    -4.304016     0.591222
  O      5.876238    -3.211578     0.557356
  H      3.339002     0.662032     0.301270
  H     -2.252047     4.098735    -0.330853
60
id_28_30_maxcontrast_2_NH_NH_CH_CH_COH SCF Done: -1634.88709486 A.U.
  C      1.481569     2.774862     0.173298
  C      0.888731     1.556516     0.666989
  C     -0.456146     1.692531     0.642985
  C     -0.787826     3.018449     0.154067
  C     -1.992610     3.641447    -0.029613
  C     -3.298710     3.084787     0.028450
  C     -4.475094     3.965006    -0.042566
  C     -5.552332     3.170196    -0.005920
  C     -5.048120     1.803022     0.061105
  C     -5.834277     0.702275     0.004455
  C     -5.396568    -0.657122    -0.034607
  C     -6.150616    -1.817735    -0.145437
  C     -5.261110    -2.897674    -0.147146
  C     -3.972105    -2.383120    -0.033915
  C     -2.761206    -3.154930     0.058169
  C     -1.481556    -2.774854    -0.173043
  C     -0.888699    -1.556565    -0.666833
  C      0.456176    -1.692588    -0.642817
  C      0.787834    -3.018467    -0.153754
  C      1.992634    -3.641458     0.029819
  C      3.298740    -3.084782    -0.028367
  C      4.475116    -3.965022     0.042489
  C      5.552357    -3.170223     0.005787
  C      5.048148    -1.803048    -0.061135
  C      5.834244    -0.702270    -0.004455
  C      5.396508     0.657128     0.034626
  C      6.150652     1.817746     0.144694
  C      5.261190     2.897734     0.146195
  C      3.972129     2.383184     0.033722
  C      2.761187     3.154936    -0.058075
  N      0.413390     3.629113    -0.081523
  N     -3.653618     1.811508     0.100437
  N     -4.079266    -1.021372     0.028338
  N     -0.413378    -3.629041     0.082026
  N      3.653610    -1.811560    -0.100416
  N      4.079179     1.021380    -0.027785
  H      1.438172     0.697018     1.018787
  H     -1.196196     0.979959     0.962659
  H     -4.438005     5.042719    -0.105981
  H     -6.595737     3.447390    -0.038427
  H     -7.224971    -1.858716    -0.229128
  H     -5.512253    -3.939334    -0.273664
  H      4.437963    -5.042734     0.105887
  H      6.595777    -3.447376     0.038179
  H      7.225027     1.858698     0.228113
  H      5.512386     3.939440     0.272242
  H      1.196274    -0.980085    -0.962528
  H     -1.438140    -0.697100    -1.018718
  H      0.533176     4.542623    -0.484237
  H     -3.361547    -0.310018     0.141284
  H     -1.956247     4.696123    -0.280599
  H     -6.906247     0.850768    -0.044713
  O     -2.919931    -4.466360     0.424168
  H     -3.733529    -4.547134     0.932344
  H      1.956304    -4.696110     0.280923
  H      6.906230    -0.850698     0.044600
  O      2.919819     4.466383    -0.424173
  H      3.733246     4.547109    -0.932628
  H      3.361519     0.310046    -0.141211
  H     -0.533154    -4.542736     0.484317
62
id_28_30_maxcontrast_2_NH_NH_CH_CNHH_CH SCF Done: -1595.14354983 A.U.
  C      1.172000    -2.876983    -0.157096
  C      0.696067    -1.589705    -0.646330
  C     -0.650906    -1.586534    -0.635344
  C     -1.127617    -2.864064    -0.138420
  C     -2.367369    -3.336889     0.104145
  C     -3.655060    -2.687372     0.055944
  N     -3.911872    -1.383755    -0.018703
  C     -5.291088    -1.273685    -0.005776
  C     -5.980381    -0.058661    -0.027363
  C     -5.358124     1.227828    -0.010011
  C     -5.944594     2.489931    -0.046065
  C     -4.919258     3.428207    -0.052894
  C     -3.701487     2.739922    -0.015273
  C     -2.413362     3.370557    -0.063375
  C     -1.172003     2.876956     0.157850
  C     -0.696081     1.589403     0.646359
  C      0.650893     1.586239     0.635395
  C      1.127612     2.864051     0.139224
  C      2.367357     3.336978    -0.103190
  C      3.655044     2.687421    -0.055569
  N      3.911879     1.383782     0.018707
  C      5.291085     1.273711     0.005256
  C      5.980390     0.058682     0.026481
  C      5.358129    -1.227808     0.009350
  C      5.944618    -2.489905     0.045296
  C      4.919285    -3.428185     0.052634
  C      3.701503    -2.739906     0.015492
  C      2.413374    -3.370502     0.064212
  N      0.025472    -3.621037     0.058201
  C     -4.864429    -3.456725     0.127496
  C     -5.892791    -2.566560     0.080062
  N     -3.993259     1.412692     0.017099
  N     -0.025471     3.621168    -0.056912
  C      4.864391     3.456770    -0.127512
  C      5.892769     2.566596    -0.080541
  N      3.993254    -1.412676    -0.017156
  H      0.027787    -4.472070     0.593439
  H      1.334622    -0.796755    -1.003303
  H     -1.308382    -0.801904    -0.970012
  H     -4.924162    -4.532499     0.203672
  H     -6.945659    -2.802868     0.134475
  H     -3.381783     0.597833    -0.004509
  H     -7.000442     2.712443    -0.055367
  H     -5.018134     4.501782    -0.074102
  H     -0.027775     4.472452    -0.591753
  H     -1.334623     0.796229     1.002854
  H      1.308351     0.801404     0.969609
  H      4.924110     4.532553    -0.203562
  H      6.945615     2.802927    -0.135275
  H      3.381781    -0.597822     0.004756
  H      7.000472    -2.712407     0.054142
  H      5.018171    -4.501759     0.073882
  H      2.468689    -4.418599     0.339403
  H     -2.468650     4.418787    -0.338063
  H     -2.423069    -4.382422     0.395111
  H      2.423036     4.382659    -0.393629
  N     -7.340623    -0.065258    -0.026052
  H     -7.834704     0.784848    -0.228075
  H     -7.818361    -0.919535    -0.250564
  N      7.340629     0.065281     0.024646
  H      7.818452     0.919556     0.248981
  H      7.834796    -0.784830     0.226428
66
id_28_30_maxcontrast_2_NH_NH_CNHH_CCN_CCN SCF Done: -1964.06741010 A.U.
  C      1.128062     2.732469     0.236295
  C      0.649972     1.559307     0.810088
  C     -0.753261     1.620780     0.798241
  C     -1.123092     2.823357     0.219121
  C     -2.378519     3.500260     0.041313
  C     -3.632245     2.905331     0.009037
  N     -3.867179     1.544499    -0.041813
  C     -5.188558     1.420070    -0.038605
  C     -5.877381     0.143568    -0.054708
  C     -5.278098    -1.077496    -0.074243
  C     -5.914788    -2.377695     0.002272
  C     -4.953986    -3.311835     0.036099
  C     -3.659024    -2.648794    -0.044815
  C     -2.452914    -3.294251    -0.043248
  C     -1.128061    -2.732470    -0.236289
  C     -0.649968    -1.559311    -0.810087
  C      0.753265    -1.620786    -0.798233
  C      1.123093    -2.823358    -0.219102
  C      2.378518    -3.500258    -0.041280
  C      3.632244    -2.905330    -0.009009
  N      3.867180    -1.544498     0.041827
  C      5.188558    -1.420069     0.038604
  C      5.877382    -0.143567     0.054682
  C      5.278099     1.077497     0.074213
  C      5.914788     2.377695    -0.002311
  C      4.953985     3.311835    -0.036128
  C      3.659024     2.648794     0.044800
  C      2.452913     3.294251     0.043246
  N      0.043284     3.480847    -0.105979
  C     -4.875719     3.622346     0.044327
  C     -5.859363     2.687720     0.012944
  N     -3.916761    -1.305061    -0.124059
  N     -0.043286    -3.480846     0.105996
  C      4.875718    -3.622347    -0.044294
  C      5.859362    -2.687721    -0.012930
  N      3.916762     1.305061     0.124039
  H      0.092897     4.320446    -0.663579
  H      1.245860     0.768407     1.235497
  H     -1.438545     0.898380     1.206639
  H     -5.017267     4.689529     0.129383
  H     -6.926779     2.841928     0.039236
  H     -3.270946    -0.520730    -0.121968
  H     -6.983073    -2.521980     0.039087
  H     -5.072604    -4.381815     0.100360
  H     -0.092902    -4.320443     0.663598
  H     -1.245854    -0.768414    -1.235505
  H      1.438551    -0.898389    -1.206632
  H      5.017265    -4.689530    -0.129336
  H      6.926779    -2.841929    -0.039228
  H      3.270948     0.520729     0.121968
  H      6.983072     2.521981    -0.039140
  H      5.072601     4.381815    -0.100392
  C     -2.472078    -4.703803     0.165046
  N     -2.406398    -5.838527     0.350440
  C      2.472076     4.703803    -0.165044
  N      2.406394     5.838528    -0.350434
  C     -7.303921     0.165977    -0.014298
  N     -8.453166     0.187539     0.016434
  C      7.303921    -0.165976     0.014257
  N      8.453167    -0.187538    -0.016487
  N     -2.267825     4.850083    -0.140868
  H     -3.106262     5.375613    -0.322172
  H     -1.548592     5.346211     0.362176
  N      2.267824    -4.850079     0.140922
  H      1.548591    -5.346215    -0.362115
  H      3.106261    -5.375607     0.322234
68
id_28_30_maxcontrast_2_NH_NH_CNHH_CCN_CNOO SCF Done: -2188.60199933 A.U.
  C      1.729208    -2.592353     0.209763
  C      1.109168    -1.518858     0.856828
  C     -0.276502    -1.714074     0.771199
  C     -0.496625    -2.894522     0.073112
  C     -1.640869    -3.734653    -0.132181
  C     -2.986645    -3.365027    -0.049293
  C     -4.059487    -4.309950     0.047470
  C     -5.205940    -3.582387     0.106729
  C     -4.795806    -2.213850     0.041676
  C     -5.725430    -1.105380     0.056750
  C     -5.416643     0.216052    -0.009899
  C     -6.335188     1.329136     0.024933
  C     -5.629558     2.467319    -0.033410
  C     -4.210010     2.126022    -0.107575
  C     -3.129391     2.975626    -0.108234
  C     -1.729286     2.592398    -0.209385
  C     -1.109562     1.518898    -0.856748
  C      0.276156     1.714053    -0.771715
  C      0.496633     2.894469    -0.073699
  C      1.640948     3.734708     0.130823
  C      2.986695     3.365054     0.047763
  C      4.059532     4.309915    -0.049674
  C      5.205977     3.582314    -0.108580
  C      4.795846     2.213814    -0.042644
  C      5.725453     1.105329    -0.057011
  C      5.416650    -0.216060     0.010376
  C      6.335187    -1.329174    -0.023722
  C      5.629532    -2.467318     0.035026
  C      4.209968    -2.125962     0.108711
  C      3.129368    -2.975557     0.109339
  N      0.741046    -3.384895    -0.268344
  N     -3.472717    -2.078235    -0.043077
  N     -4.146921     0.757595    -0.103286
  N     -0.740877     3.384873     0.268327
  N      3.472767     2.078253     0.042303
  N      4.146902    -0.757534     0.103839
  H      1.603123    -0.721495     1.388136
  H     -1.045767    -1.103807     1.212670
  H     -3.984770    -5.384271     0.124620
  H     -6.218775    -3.941233     0.201294
  H     -7.406533     1.224091     0.093044
  H     -6.009280     3.471055    -0.035032
  H      3.984780     5.384184    -0.127502
  H      6.218806     3.941097    -0.203452
  H      7.406548    -1.224182    -0.091663
  H      6.009246    -3.471058     0.037220
  H      1.045188     1.103746    -1.213542
  H     -1.603749     0.721557    -1.387872
  H      0.952372    -4.192012    -0.836104
  H     -3.328124     0.158128    -0.088439
  N     -1.347956    -5.027523    -0.429032
  H     -2.098520    -5.657251    -0.654267
  H     -0.500420    -5.445854    -0.080712
  C     -7.115234    -1.429553     0.148706
  N     -8.231496    -1.692876     0.223720
  N     -3.410179     4.396808    -0.014110
  O     -4.413068     4.849471    -0.530660
  O     -2.607506     5.108084     0.593982
  N      1.348119     5.027714     0.427153
  H      0.500313     5.445802     0.079214
  H      2.098685     5.657569     0.652022
  C      7.115275     1.429427    -0.149015
  N      8.231551     1.692686    -0.224065
  N      3.410216    -4.396788     0.015858
  O      2.607843    -5.108272    -0.592387
  O      4.412848    -4.849234     0.533070
  H      3.328121    -0.158051     0.088487
  H     -0.951878     4.191919     0.836315
64
id_28_30_maxcontrast_2_NH_NH_CNHH_CH_CCN SCF Done: -1779.61800486 A.U.
  C      1.236441     2.756607     0.234697
  C      0.711790     1.582071     0.773052
  C     -0.685692     1.689344     0.749700
  C     -1.014238     2.919421     0.199822
  C     -2.244508     3.626134     0.029228
  C     -3.519452     3.057664     0.006486
  N     -3.776254     1.707925    -0.047867
  C     -5.104903     1.599652    -0.030965
  C     -5.820641     0.354770    -0.045861
  C     -5.291787    -0.884150    -0.075366
  C     -5.992092    -2.146185     0.002196
  C     -5.086982    -3.138404     0.028488
  C     -3.757914    -2.549906    -0.054310
  C     -2.580931    -3.264218    -0.050106
  C     -1.236441    -2.756607    -0.234692
  C     -0.711792    -1.582070    -0.773046
  C      0.685691    -1.689343    -0.749698
  C      1.014237    -2.919422    -0.199823
  C      2.244508    -3.626135    -0.029233
  C      3.519453    -3.057664    -0.006493
  N      3.776254    -1.707925     0.047867
  C      5.104903    -1.599652     0.030958
  C      5.820641    -0.354770     0.045856
  C      5.291786     0.884150     0.075364
  C      5.992092     2.146185    -0.002194
  C      5.086982     3.138404    -0.028481
  C      3.757914     2.549906     0.054315
  C      2.580931     3.264219     0.050115
  C     -4.745393     3.800244     0.059157
  C     -5.746566     2.879533     0.034041
  N     -3.935241    -1.202806    -0.131299
  C      4.745393    -3.800244    -0.059170
  C      5.746566    -2.879533    -0.034053
  N      3.935241     1.202806     0.131299
  H      1.275616     0.760622     1.183633
  H     -1.399311     0.979185     1.129813
  H     -4.864220     4.869896     0.151538
  H     -6.811164     3.056541     0.071890
  H     -3.239462    -0.466020    -0.129592
  H     -7.066753    -2.236536     0.044076
  H     -5.264454    -4.200209     0.091132
  H     -1.275618    -0.760620    -1.183623
  H      1.399309    -0.979183    -1.129810
  H      4.864220    -4.869896    -0.151555
  H      6.811164    -3.056540    -0.071907
  H      3.239461     0.466020     0.129593
  H      7.066753     2.236536    -0.044076
  H      5.264454     4.200209    -0.091121
  C     -2.666868    -4.666448     0.161810
  N     -2.656233    -5.804009     0.349483
  C      2.666869     4.666450    -0.161796
  N      2.656234     5.804011    -0.349465
  N     -2.111849     4.972329    -0.155151
  H     -2.942063     5.513683    -0.325587
  H     -1.367564     5.455213     0.322926
  N      2.111851    -4.972330     0.155142
  H      1.367563    -5.455213    -0.322933
  H      2.942065    -5.513684     0.325574
  H     -6.901239     0.417045    -0.001542
  H      6.901238    -0.417044     0.001534
  N     -0.181227    -3.548811     0.094794
  N      0.181227     3.548810    -0.094795
  H     -0.270727    -4.391100     0.642873
  H      0.270728     4.391097    -0.642876
62
id_28_30_maxcontrast_2_NH_NH_CNHH_CH_CH SCF Done: -1595.15301993 A.U.
  C     -0.614067     2.929690    -0.200998
  C     -0.318846     1.681796    -0.747876
  C      1.074360     1.523926    -0.740033
  C      1.632832     2.665866    -0.188472
  C      2.980503     3.107893     0.010504
  C      4.101797     2.298546     0.046210
  N      4.076163     0.915474     0.054699
  C      5.346260     0.530855     0.042605
  C      5.785335    -0.837866     0.011675
  C      4.984515    -1.925012     0.008495
  C      5.384079    -3.316403    -0.115268
  C      4.279053    -4.074768    -0.150552
  C      3.108103    -3.213105    -0.023318
  C      1.830417    -3.661943    -0.011287
  C      0.614045    -2.929725     0.201184
  C      0.318743    -1.681940     0.748271
  C     -1.074456    -1.524050     0.740214
  C     -1.632842    -2.665876     0.188320
  C     -2.980477    -3.107849    -0.010978
  C     -4.101776    -2.298502    -0.046649
  N     -4.076161    -0.915428    -0.054854
  C     -5.346265    -0.530825    -0.042706
  C     -5.785352     0.837885    -0.011458
  C     -4.984527     1.925028    -0.008098
  C     -5.384064     3.316409     0.115878
  C     -4.279023     4.074753     0.151169
  C     -3.108096     3.213090     0.023751
  C     -1.830401     3.661909     0.011640
  N      0.581352     3.514079     0.109365
  C      5.463898     2.765825     0.035705
  C      6.245791     1.657589     0.032597
  N      3.601194    -1.930055     0.082308
  N     -0.581319    -3.514034    -0.109513
  C     -5.463874    -2.765798    -0.036416
  C     -6.245781    -1.657572    -0.033009
  N     -3.601210     1.930058    -0.081948
  H      0.674386     4.324004     0.700837
  H     -1.033391     0.981924    -1.149363
  H      1.640240     0.692808    -1.123407
  H      5.806971     3.789396    -0.009417
  H      7.324536     1.607350     0.011657
  H      3.093511    -1.054361     0.112225
  H      6.411200    -3.641644    -0.180873
  H      4.216857    -5.148499    -0.242855
  H     -0.674264    -4.323875    -0.701114
  H      1.033244    -0.982175     1.150028
  H     -1.640403    -0.693010     1.123659
  H     -5.806933    -3.789386     0.008426
  H     -7.324527    -1.607351    -0.012086
  H     -3.093556     1.054356    -0.112118
  H     -6.411174     3.641658     0.181600
  H     -4.216807     5.148473     0.243599
  H      6.852531    -1.011810    -0.042926
  H     -6.852546     1.011813     0.043217
  H     -1.715403     4.729025     0.164761
  H      1.715448    -4.729075    -0.164321
  N      3.102701     4.469605     0.219523
  H      4.034774     4.811742     0.386367
  H      2.558041     5.060536    -0.391379
  N     -3.102621    -4.469504    -0.220439
  H     -2.558075    -5.060615     0.390396
  H     -4.034667    -4.811593    -0.387534
70
id_28_30_maxcontrast_2_NH_NH_CNHH_CNHH_CNHH SCF Done: -1816.54749679 A.U.
  C      2.950706     0.749292     0.359919
  C      1.906763     0.527413    -0.624070
  C      1.099645     1.610270    -0.650487
  C      1.584971     2.583541     0.292707
  C      1.200803     3.860076     0.540371
  C     -0.000068     4.494058     0.006879
  N     -1.176816     3.897151    -0.139861
  C     -2.022732     4.851786    -0.662459
  C     -3.396723     4.629438    -0.848802
  C     -4.066981     3.424205    -0.493745
  C     -5.435802     3.174370    -0.399896
  C     -5.599012     1.883224     0.087369
  C     -4.322734     1.329181     0.273355
  C     -4.019981     0.002770     0.749025
  C     -2.950706    -0.749292     0.359919
  C     -1.906763    -0.527413    -0.624070
  C     -1.099645    -1.610270    -0.650487
  C     -1.584971    -2.583541     0.292707
  C     -1.200803    -3.860076     0.540371
  C      0.000068    -4.494058     0.006879
  N      1.176816    -3.897151    -0.139861
  C      2.022732    -4.851786    -0.662459
  C      3.396723    -4.629438    -0.848802
  C      4.066981    -3.424205    -0.493745
  C      5.435802    -3.174370    -0.399896
  C      5.599012    -1.883224     0.087369
  C      4.322734    -1.329181     0.273355
  C      4.019981    -0.002770     0.749025
  N      2.742363     2.023495     0.846516
  C     -0.049220     5.861124    -0.413039
  C     -1.327064     6.079802    -0.850606
  N     -3.418829     2.279339    -0.075222
  N     -2.742363    -2.023495     0.846516
  C      0.049220    -5.861124    -0.413039
  C      1.327064    -6.079802    -0.850606
  N      3.418829    -2.279339    -0.075222
  H      1.825745    -0.354055    -1.238464
  H      0.244458     1.775984    -1.284578
  H      0.772533     6.561688    -0.423650
  H     -1.714675     7.010721    -1.239767
  H     -6.230543     3.866076    -0.634545
  H     -6.529780     1.368699     0.261615
  H     -1.825745     0.354055    -1.238464
  H     -0.244458    -1.775984    -1.284578
  H     -0.772533    -6.561688    -0.423650
  H      1.714675    -7.010721    -1.239767
  H      6.230543    -3.866076    -0.634545
  H      6.529780    -1.368699     0.261615
  H      2.411703    -2.298025     0.086655
  H      3.140780     2.298105     1.731287
  H     -3.140780    -2.298105     1.731287
  H     -2.411703     2.298025     0.086655
  N      2.022732     4.650427     1.349007
  H      3.009956     4.605303     1.135570
  H      1.694719     5.590738     1.498026
  N      4.955914     0.632757     1.624132
  H      5.448759    -0.030868     2.205802
  H      5.633177     1.205340     1.129965
  N      4.173358    -5.636153    -1.325930
  H      3.729504    -6.460767    -1.688619
  H      5.084627    -5.420647    -1.688923
  N     -4.173358     5.636153    -1.325930
  H     -3.729504     6.460767    -1.688619
  H     -5.084627     5.420647    -1.688923
  N     -4.955914    -0.632757     1.624132
  H     -5.448759     0.030868     2.205802
  H     -5.633177    -1.205340     1.129965
  N     -2.022732    -4.650427     1.349007
  H     -3.009956    -4.605303     1.135570
  H     -1.694719    -5.590738     1.498026
68
id_28_30_maxcontrast_2_NH_NH_CNHH_COH_CNHH SCF Done: -1856.27688572 A.U.
  C     -1.159724    -2.925064    -0.101585
  C     -0.685890    -1.715343    -0.739687
  C      0.667686    -1.709578    -0.723779
  C      1.143505    -2.904895    -0.080551
  C      2.386171    -3.415316     0.120184
  C      3.657025    -2.730269    -0.074529
  C      4.883349    -3.458898    -0.299961
  C      5.871299    -2.530656    -0.361598
  C      5.229007    -1.265987    -0.168890
  C      5.878255    -0.054891    -0.090222
  C      5.277629     1.223267     0.075229
  C      5.898490     2.456328     0.257957
  C      4.903600     3.427727     0.285912
  C      3.672524     2.784191     0.127899
  C      2.397814     3.452566     0.010334
  C      1.159692     2.914191     0.178912
  C      0.683168     1.659278     0.722227
  C     -0.670303     1.657175     0.705724
  C     -1.145215     2.899209     0.155966
  C     -2.385308     3.422535    -0.023945
  C     -3.663247     2.731597     0.090561
  C     -4.894023     3.449588     0.276978
  C     -5.886210     2.517592     0.249328
  C     -5.236305     1.259934     0.050920
  C     -5.875535     0.035050    -0.090407
  C     -5.267128    -1.233565    -0.179309
  C     -5.890134    -2.474351    -0.303034
  C     -4.900872    -3.443856    -0.244589
  C     -3.667892    -2.792944    -0.090794
  C     -2.398994    -3.453031     0.095528
  N     -0.010352    -3.658854     0.243156
  N      3.860609    -1.424777    -0.004246
  N      3.921886     1.451772     0.009618
  N      0.010877     3.675551    -0.105063
  N     -3.867286     1.425771    -0.031366
  N     -3.911389    -1.457473    -0.059191
  H     -1.317178    -0.968932    -1.197025
  H      1.315443    -0.964836    -1.156335
  H      4.963615    -4.526624    -0.426049
  H      6.926159    -2.681026    -0.526742
  H      6.955823     2.634050     0.390600
  H      5.017496     4.488429     0.426751
  H     -4.985986     4.509896     0.447523
  H     -6.941004     2.708641     0.396225
  H     -6.951620    -2.619222    -0.417993
  H     -5.012569    -4.511862    -0.317400
  H     -1.318014     0.880553     1.077846
  H      1.311933     0.876560     1.118676
  H     -0.024286    -4.111137     1.148225
  H      3.274176     0.677714    -0.100798
  N      2.515360    -4.750365     0.504587
  H      3.176056    -4.964829     1.233640
  H      1.678578    -5.307570     0.505117
  O      7.223971    -0.094389    -0.172507
  H      7.566334     0.793496    -0.309324
  N      2.521067     4.834964    -0.264995
  H      2.909657     5.067639    -1.169032
  H      1.686575     5.362501    -0.058980
  N     -2.505926     4.784588    -0.316013
  H     -1.664933     5.332570    -0.254645
  H     -3.125529     5.042171    -1.067587
  O     -7.219164    -0.023605    -0.130636
  H     -7.575695     0.868853    -0.171808
  N     -2.524434    -4.810687     0.466918
  H     -1.686265    -5.351738     0.321017
  H     -2.946282    -4.983084     1.369050
  H     -3.264290    -0.683814     0.050496
  H      0.025839     4.192590    -0.974807
68
id_28_30_maxcontrast_2_NH_NH_CNOO_CCN_CNHH SCF Done: -2188.61259536 A.U.
  C     -0.618326    -2.911056     0.132752
  C     -0.223739    -1.877954    -0.754524
  C      1.115546    -1.653597    -0.586086
  C      1.589347    -2.546803     0.424272
  C      2.914391    -2.739220     0.902460
  C      4.033055    -2.014710     0.379308
  C      5.382442    -2.579974     0.157614
  C      6.084619    -1.640218    -0.483212
  C      5.202087    -0.481221    -0.602989
  C      5.552486     0.748106    -1.072345
  C      4.729680     1.936065    -1.005951
  C      5.063461     3.238918    -1.358144
  C      4.007506     4.059025    -0.956540
  C      3.037054     3.245058    -0.383401
  C      1.781788     3.658295     0.190597
  C      0.618426     2.910698     0.132986
  C      0.223691     1.877805    -0.754511
  C     -1.115614     1.653633    -0.586182
  C     -1.589361     2.546697     0.424355
  C     -2.914369     2.739113     0.902516
  C     -4.033070     2.014708     0.379325
  C     -5.382477     2.579974     0.157565
  C     -6.084602     1.640214    -0.483310
  C     -5.202099     0.481192    -0.602976
  C     -5.552451    -0.748117    -1.072407
  C     -4.729658    -1.936094    -1.005975
  C     -5.063454    -3.238948    -1.358139
  C     -4.007503    -4.059055    -0.956495
  C     -3.037070    -3.245069    -0.383311
  C     -1.781865    -3.658367     0.190764
  N      0.527737    -3.272629     0.827622
  N      3.952206    -0.779038    -0.078577
  N      3.490499     1.952565    -0.441233
  N     -0.527653     3.272295     0.827874
  N     -3.952238     0.779003    -0.078485
  N     -3.490480    -1.952586    -0.441251
  H     -0.870950    -1.408756    -1.477861
  H      1.743034    -0.959068    -1.113123
  H      5.696114    -3.565450     0.451677
  H      7.104940    -1.686225    -0.831453
  H      5.978881     3.538599    -1.841991
  H      3.921550     5.123077    -1.110816
  H     -5.696139     3.565452     0.451609
  H     -7.104919     1.686187    -0.831567
  H     -5.978834    -3.538641    -1.842050
  H     -3.921583    -5.123115    -1.110720
  H     -1.743208     0.959281    -1.113324
  H      0.870882     1.408803    -1.477996
  H      0.658686    -3.942665     1.579343
  H      3.097502     1.110227    -0.022147
  N      3.177264    -3.770668     1.835649
  O      2.243947    -4.501933     2.220508
  O      4.309859    -3.908252     2.277257
  C      6.865043     0.930992    -1.606971
  N      7.912930     1.096400    -2.048733
  N      1.779209     4.870326     0.787286
  H      2.647908     5.335844     0.986179
  H      0.921485     5.367361     0.961440
  N     -3.177195     3.770942     1.835512
  O     -2.243725     4.501685     2.220690
  O     -4.309928     3.909115     2.276562
  C     -6.864975    -0.930981    -1.607120
  N     -7.912832    -1.096361    -2.048967
  N     -1.779498    -4.870121     0.788074
  H     -0.921923    -5.367618     0.961663
  H     -2.648360    -5.335598     0.986370
  H     -3.097532    -1.110214    -0.022158
  H     -0.658318     3.942056     1.579841
70
id_28_30_maxcontrast_2_NH_NH_CNOO_CNOO_CNOO SCF Done: -2711.39017944 A.U.
  C     -1.093593     2.912512    -0.369433
  C     -0.600348     2.073647     0.725160
  C      0.735202     2.026592     0.652880
  C      1.162050     2.830774    -0.495149
  C      2.449500     3.106880    -0.848570
  C      3.613602     2.590515    -0.128443
  N      3.715256     1.334879     0.220328
  C      4.904117     1.241839     0.955239
  C      5.350406     0.042595     1.412597
  C      4.805445    -1.251703     1.174658
  C      5.267652    -2.516212     1.540872
  C      4.456482    -3.456522     0.909255
  C      3.499958    -2.764170     0.177903
  C      2.393266    -3.257857    -0.633782
  C      1.096582    -2.906606    -0.423824
  C      0.602889    -2.095819     0.691569
  C     -0.732107    -2.045921     0.619014
  C     -1.158357    -2.820904    -0.549163
  C     -2.446480    -3.087242    -0.905650
  C     -3.604438    -2.586049    -0.164720
  N     -3.705817    -1.334921     0.201033
  C     -4.873067    -1.259787     0.969615
  C     -5.351352    -0.065830     1.409233
  C     -4.841298     1.237815     1.149893
  C     -5.313107     2.497745     1.520476
  C     -4.480220     3.445673     0.931706
  C     -3.504772     2.763287     0.214944
  C     -2.389208     3.272036    -0.574619
  N      0.016770     3.302072    -1.074224
  C      4.728495     3.391505     0.360606
  C      5.519786     2.553419     1.055313
  N      3.721032    -1.433506     0.354366
  N     -0.012912    -3.278341    -1.139691
  C     -4.703342    -3.399731     0.338067
  C     -5.477869    -2.576449     1.068916
  N     -3.732244     1.430615     0.364477
  H     -0.002528     3.932445    -1.865435
  H      3.263982    -0.643689    -0.095787
  H      0.006976    -3.888735    -1.946360
  H     -3.261136     0.645907    -0.080555
  H     -1.234400     1.625461     1.472492
  H      1.421898     1.523488     1.311523
  H      4.871946     4.443481     0.179470
  H      6.447377     2.779203     1.553951
  H      6.095768    -2.713901     2.200133
  H      4.542724    -4.528261     0.961241
  H      1.236718    -1.668546     1.451184
  H     -1.418950    -1.560760     1.290732
  H     -4.843294    -4.450685     0.148137
  H     -6.374469    -2.820288     1.614276
  H     -6.184171     2.689092     2.123282
  H     -4.572473     4.516392     0.990337
  N     -6.591193    -0.108314     2.219489
  O     -7.499943     0.617637     1.881370
  O     -6.605009    -0.867989     3.164133
  N     -2.732487    -3.976271    -2.014590
  O     -1.795943    -4.448338    -2.645467
  O     -3.900911    -4.196323    -2.268013
  N      2.727590    -4.231898    -1.669930
  O      1.845612    -4.566853    -2.449042
  O      3.860507    -4.660300    -1.698112
  N      6.580981     0.050034     2.234922
  O      7.554782     0.615792     1.790823
  O      6.515225    -0.515512     3.305643
  N      2.729673     4.016779    -1.943194
  O      1.789900     4.511423    -2.551692
  O      3.896457     4.230670    -2.208429
  N     -2.714880     4.274141    -1.588541
  O     -1.829532     4.621012    -2.358440
  O     -3.844098     4.712073    -1.608664
64
id_28_30_maxcontrast_2_NH_NH_COH_CCN_CNOO SCF Done: -2914.01621672 A.U.
  C      1.135846     3.197088     0.251161
  C      0.584427     1.947295     0.743679
  C     -0.767606     2.032231     0.719935
  C     -1.127449     3.339873     0.257476
  C     -2.333045     3.963713     0.146404
  C     -3.632510     3.324591     0.182463
  C     -4.885664     4.062021     0.196711
  C     -5.856864     3.127311     0.151789
  C     -5.176550     1.845902     0.104831
  C     -5.764181     0.613094    -0.042259
  C     -5.126857    -0.659972    -0.126670
  C     -5.762505    -1.846629    -0.440239
  C     -4.916978    -2.953999    -0.473457
  C     -3.601790    -2.649755    -0.167571
  C     -2.473493    -3.554434    -0.026200
  C     -1.135883    -3.197201    -0.250706
  C     -0.584550    -1.947536    -0.743675
  C      0.767482    -2.032459    -0.720192
  C      1.127430    -3.339990    -0.257480
  C      2.333059    -3.963733    -0.146362
  C      3.632491    -3.324589    -0.182912
  C      4.885670    -4.061996    -0.197822
  C      5.856856    -3.127280    -0.153214
  C      5.176541    -1.845882    -0.105758
  C      5.764161    -0.613099     0.041344
  C      5.126821     0.659955     0.126284
  C      5.762477     1.846443     0.440424
  C      4.916957     2.953803     0.474132
  C      3.601798     2.649680     0.168060
  C      2.473504     3.554434     0.027101
  N      0.073162     4.002531     0.016754
  N     -3.808477     2.024108     0.139006
  S     -3.433769    -0.942012     0.149381
  N     -0.073143    -4.002567    -0.016321
  N      3.808430    -2.024133    -0.139354
  S      3.433756     0.942136    -0.149629
  H      1.161162     1.110438     1.095201
  H     -1.482228     1.288658     1.030261
  H     -4.983950     5.134489     0.228562
  H     -6.925788     3.273887     0.140194
  H     -6.821877    -1.897796    -0.651896
  H     -5.250088    -3.951620    -0.694441
  H      4.983927    -5.134464    -0.229810
  H      6.925794    -3.273799    -0.142152
  H      6.821851     1.897518     0.652090
  H      5.250051     3.951319     0.695619
  H      1.482026    -1.288952    -1.030851
  H     -1.161361    -1.110763    -1.095265
  H      0.246918     4.875544    -0.473082
  O     -2.412962     5.293966    -0.071500
  H     -1.596508     5.736321     0.185165
  C     -7.196812     0.592725    -0.144236
  N     -8.341609     0.570502    -0.228369
  N     -2.758295    -4.897607     0.385858
  O     -1.815445    -5.658598     0.666318
  O     -3.913597    -5.274103     0.465050
  O      2.413069    -5.293929     0.071962
  H      1.596702    -5.736429    -0.184731
  C      7.196837    -0.592679     0.142741
  N      8.341668    -0.570438     0.226407
  N      2.758353     4.897767    -0.384306
  O      1.815518     5.658844    -0.664689
  O      3.913655     5.274372    -0.463032
  H     -0.246665    -4.875455     0.473794
64
id_28_30_maxcontrast_2_NH_NH_COH_COH_COH SCF Done: -1935.78292271 A.U.
  C      1.178185     2.851848     0.239798
  C      0.698218     1.580092     0.747322
  C     -0.654387     1.596769     0.743093
  C     -1.103530     2.859134     0.215762
  C     -2.328090     3.355216    -0.071214
  C     -3.626944     2.719749     0.027498
  N     -3.863621     1.413365    -0.006103
  C     -5.238210     1.296466     0.060358
  C     -5.912273     0.081402     0.021809
  C     -5.323334    -1.198554    -0.049906
  C     -5.933236    -2.457244    -0.028916
  C     -4.932989    -3.413245    -0.047190
  C     -3.699213    -2.741518    -0.086221
  C     -2.420487    -3.378880    -0.053023
  C     -1.178186    -2.851860    -0.239716
  C     -0.698224    -1.580140    -0.747336
  C      0.654380    -1.596816    -0.743117
  C      1.103529    -2.859144    -0.215702
  C      2.328096    -3.355209     0.071272
  C      3.626945    -2.719745    -0.027524
  N      3.863624    -1.413362     0.006072
  C      5.238208    -1.296462    -0.060487
  C      5.912272    -0.081398    -0.021953
  C      5.323333     1.198554     0.049841
  C      5.933235     2.457247     0.028932
  C      4.932989     3.413245     0.047283
  C      3.699212     2.741515     0.086286
  C      2.420487     3.378880     0.053147
  N      0.051976     3.613437     0.001772
  C     -4.840942     3.483391     0.121811
  C     -5.858633     2.575374     0.141779
  N     -3.959311    -1.410101    -0.090652
  N     -0.051975    -3.613428    -0.001639
  C      4.840935    -3.483387    -0.121933
  C      5.858626    -2.575369    -0.141966
  N      3.959311     1.410099     0.090621
  H      0.056672     4.401218    -0.625803
  H      1.321720     0.778738     1.111420
  H     -1.315379     0.818380     1.085942
  H     -4.923247     4.555575     0.223039
  H     -6.918073     2.760149     0.217909
  H     -3.325054    -0.615150    -0.067803
  H     -6.993265    -2.664732     0.005091
  H     -5.039792    -4.483397    -0.022258
  H     -0.056666    -4.401173     0.625980
  H     -1.321732    -0.778815    -1.111487
  H      1.315370    -0.818451    -1.086028
  H      4.923228    -4.555571    -0.223172
  H      6.918060    -2.760144    -0.218175
  H      3.325054     0.615147     0.067775
  H      6.993264     2.664738    -0.005053
  H      5.039790     4.483399     0.022425
  O     -2.328216     4.661371    -0.500164
  H     -3.137853     4.820507    -0.994580
  O      2.491407     4.726884    -0.285445
  H      2.029317     5.228349     0.396045
  O      7.253715    -0.161464    -0.069417
  H      7.642057     0.717171    -0.037684
  O      2.328240    -4.661339     0.500295
  H      3.137906    -4.820451     0.994671
  O     -2.491407    -4.726859     0.285667
  H     -2.029328    -5.228375    -0.395792
  O     -7.253719     0.161471     0.069192
  H     -7.642065    -0.717157     0.037302
68
id_28_30_maxcontrast_2_NH_O_CCHHH_CCN_CNHH SCF Done: -1897.89584951 A.U.
  C     -1.238699    -2.903794    -0.253783
  C     -0.770801    -1.650111    -0.630488
  C      0.628020    -1.682802    -0.553756
  C      1.010010    -2.953446    -0.126286
  C      2.284914    -3.594198     0.099154
  C      3.486646    -2.953146     0.089343
  C      4.792148    -3.597076     0.211136
  C      5.707842    -2.622769     0.120889
  C      4.954969    -1.374922    -0.033843
  C      5.646013    -0.101901    -0.113537
  C      5.148069     1.175068    -0.073549
  C      5.918932     2.389261    -0.061191
  C      5.051548     3.412759     0.053135
  C      3.731408     2.871191     0.089905
  C      2.538886     3.514418     0.155800
  C      1.238740     2.903881     0.253788
  C      0.770932     1.650107     0.630277
  C     -0.627906     1.682751     0.553715
  C     -1.009996     2.953478     0.126615
  C     -2.284946     3.594230    -0.098596
  C     -3.486674     2.953160    -0.088939
  C     -4.792161     3.597087    -0.210867
  C     -5.707860     2.622754    -0.120936
  C     -4.954999     1.374905     0.033857
  C     -5.646028     0.101861     0.113344
  C     -5.148072    -1.175098     0.073462
  C     -5.918929    -2.389302     0.060926
  C     -5.051541    -3.412790    -0.053380
  C     -3.731386    -2.871223    -0.089909
  C     -2.538867    -3.514386    -0.156039
  N     -0.145440    -3.674727     0.030054
  N      3.662702    -1.572660    -0.058053
  O      3.836663     1.489909     0.007943
  N      0.145403     3.674885    -0.029643
  N     -3.662744     1.572658     0.058342
  O     -3.836651    -1.489939    -0.007811
  H     -1.389935    -0.819987    -0.928934
  H      1.322134    -0.893507    -0.783669
  H      4.990351    -4.649342     0.330937
  H      6.782356    -2.711359     0.160283
  H      6.994498     2.425313    -0.109795
  H      5.305056     4.458647     0.125455
  H     -4.990349     4.649356    -0.330670
  H     -6.782365     2.711331    -0.160587
  H     -6.994496    -2.425400     0.109511
  H     -5.305107    -4.458671    -0.125622
  H     -1.321962     0.893390     0.783577
  H      1.390112     0.819937     0.928500
  H     -0.228944    -4.588346     0.444130
  C      2.218056    -5.079641     0.349121
  H      1.669792    -5.290243     1.273272
  H      1.701626    -5.590614    -0.467834
  H      3.198626    -5.529274     0.455065
  C      7.070194    -0.169279    -0.194721
  N      8.218402    -0.214480    -0.261333
  N      2.498131     4.918305     0.060410
  H      3.372258     5.355887    -0.185028
  H      2.077953     5.366257     0.865365
  C     -2.218120     5.079717    -0.348298
  H     -1.701498     5.590503     0.468645
  H     -1.670049     5.290481    -1.272531
  H     -3.198707     5.529395    -0.453897
  C     -7.070236     0.169208     0.194259
  N     -8.218459     0.214384     0.260615
  N     -2.498097    -4.918314    -0.061079
  H     -2.077971    -5.365997    -0.866202
  H     -3.372250    -5.355916     0.184233
  H      0.228838     4.588347    -0.444091
68
id_28_30_maxcontrast_2_NH_O_CCHHH_CCN_CNOO SCF Done: -2196.17375364 A.U.
  C     -1.935197    -2.620017    -0.236796
  C     -1.189195    -1.519601    -0.659572
  C      0.151986    -1.798362    -0.390805
  C      0.221438    -3.052856     0.216157
  C      1.297732    -3.868048     0.698425
  C      2.624790    -3.525588     0.646213
  C      3.735342    -4.392603     0.999666
  C      4.860012    -3.719611     0.691812
  C      4.419400    -2.432248     0.182538
  C      5.380415    -1.424313    -0.248876
  C      5.244405    -0.083128    -0.399668
  C      6.273148     0.859491    -0.752741
  C      5.752805     2.091978    -0.667534
  C      4.368014     1.946538    -0.287331
  C      3.382113     2.870680    -0.120436
  C      1.978730     2.608846     0.123245
  C      1.314995     1.413514     0.414619
  C     -0.045427     1.708773     0.544062
  C     -0.209764     3.078907     0.345118
  C     -1.325127     3.977774     0.428337
  C     -2.646987     3.612384     0.427131
  C     -3.763648     4.527370     0.592493
  C     -4.882442     3.791910     0.472708
  C     -4.434444     2.429710     0.227128
  C     -5.405077     1.368239    -0.012863
  C     -5.262593     0.033756    -0.220802
  C     -6.324701    -0.913913    -0.446016
  C     -5.777955    -2.129837    -0.575128
  C     -4.351134    -1.972559    -0.421987
  C     -3.351270    -2.889632    -0.381406
  N     -1.068953    -3.518465     0.294755
  N      3.115250    -2.314663     0.158857
  N      1.041675     3.592261     0.107230
  N     -3.127965     2.319572     0.214126
  H     -1.591149    -0.630571    -1.116275
  H      1.009124    -1.192164    -0.619331
  H      3.681195    -5.389797     1.403439
  H      5.882652    -4.046256     0.798036
  H      7.280504     0.583288    -1.019396
  H      6.246577     3.029604    -0.842423
  H     -3.717650     5.585638     0.786520
  H     -5.906036     4.125403     0.536432
  H     -7.369230    -0.651337    -0.490025
  H     -6.274573    -3.064420    -0.758571
  H     -0.845506     1.026616     0.774724
  H      1.788894     0.455567     0.541286
  H     -1.378805    -4.410031     0.647323
  H      1.260834     4.529859    -0.189547
  N      3.816403     4.266855    -0.229581
  O      3.023471     5.085276    -0.677585
  O      4.936444     4.561888     0.133479
  N     -3.766285    -4.291322    -0.485019
  O     -3.147446    -5.113634     0.177488
  O     -4.695692    -4.581978    -1.208482
  O     -4.076914    -0.645643    -0.228379
  O      4.093439     0.614949    -0.155539
  C      6.702343    -1.913257    -0.507516
  N      7.762928    -2.303939    -0.715601
  C     -6.772893     1.801971    -0.041508
  N     -7.870246     2.142235    -0.063700
  C     -0.956776     5.438317     0.502522
  H     -0.211334     5.613007     1.280565
  H     -0.526535     5.768230    -0.448531
  H     -1.809220     6.076419     0.701531
  C      0.890510    -5.201575     1.269073
  H      0.194105    -5.061779     2.100147
  H      0.386176    -5.809275     0.512746
  H      1.732623    -5.770652     1.644449
68
id_28_30_maxcontrast_2_NH_O_CCHHH_COH_CNHH SCF Done: -1863.87038208 A.U.
  C     -1.272424     2.980860     0.311815
  C     -0.795932     1.691057     0.583710
  C      0.594631     1.732329     0.529226
  C      0.988990     3.041886     0.226276
  C      2.240834     3.663209    -0.004317
  C      3.459099     3.009068    -0.055877
  C      4.735259     3.620821    -0.346133
  C      5.651674     2.624388    -0.325122
  C      4.911970     1.418034    -0.012695
  C      5.589174     0.142426     0.136176
  C      5.120001    -1.122155     0.109094
  C      5.902455    -2.321338     0.232525
  C      5.075777    -3.370467     0.093731
  C      3.745748    -2.849152    -0.094671
  C      2.590204    -3.552877    -0.185391
  C      1.272385    -2.980850    -0.312194
  C      0.795873    -1.690977    -0.583743
  C     -0.594682    -1.732299    -0.529323
  C     -0.989029    -3.041926    -0.226640
  C     -2.240826    -3.663218     0.004233
  C     -3.459052    -3.009038     0.056187
  C     -4.735080    -3.620691     0.347236
  C     -5.651479    -2.624237     0.326440
  C     -4.911899    -1.417988     0.013271
  C     -5.589190    -0.142460    -0.135888
  C     -5.120051     1.122138    -0.109123
  C     -5.902492     2.321297    -0.232761
  C     -5.075809     3.370449    -0.094164
  C     -3.745778     2.849147     0.094328
  C     -2.590237     3.552897     0.184931
  N     -0.186268     3.772869     0.127334
  N      3.625610     1.647538     0.139942
  O      3.804172    -1.483585    -0.103127
  N      0.186249    -3.772924    -0.127913
  N     -3.625625    -1.647562    -0.139941
  O     -3.804202     1.483599     0.103021
  H     -1.420374     0.839176     0.792975
  H      1.290090     0.926678     0.689987
  H      4.931668     4.657358    -0.566840
  H      6.703245     2.699761    -0.556937
  H      6.966697    -2.319890     0.398260
  H      5.299228    -4.422644     0.119850
  H     -4.931338    -4.657147     0.568462
  H     -6.702916    -2.699456     0.558928
  H     -6.966730     2.319806    -0.398536
  H     -5.299226     4.422628    -0.120463
  H     -1.290168    -0.926636    -0.689915
  H      1.420311    -0.839043    -0.792815
  H     -0.253416     4.739035    -0.138275
  C      2.194548     5.152159    -0.244894
  H      1.666005     5.376399    -1.176692
  H      1.668600     5.656792     0.569631
  H      3.181898     5.593291    -0.316233
  O      6.960043     0.221306     0.263485
  H      7.169890     1.017777     0.759409
  N      2.726962    -4.973877    -0.079639
  H      2.467106    -5.352818     0.822425
  H      2.273748    -5.484894    -0.825483
  C     -2.194601    -5.152196     0.244732
  H     -1.668253    -5.656765    -0.569566
  H     -1.666549    -5.376497     1.176793
  H     -3.181998    -5.593342     0.315400
  O     -6.960035    -0.221451    -0.263169
  H     -7.169861    -1.018344    -0.758424
  N     -2.726984     4.973878     0.078962
  H     -2.273853     5.484995     0.824790
  H     -2.467017     5.352705    -0.823118
  H      0.253410    -4.739100     0.137646
68
id_28_30_maxcontrast_2_NH_O_CCN_CCHHH_CNHH SCF Done: -1897.89660108 A.U.
  C     -1.235659    -2.947800    -0.124142
  C     -0.813841    -1.649316    -0.568047
  C      0.544698    -1.611335    -0.561341
  C      1.033927    -2.888533    -0.103019
  C      2.319543    -3.386081     0.065338
  C      3.561959    -2.675398    -0.068953
  C      4.829006    -3.413493    -0.175555
  C      5.785448    -2.489803    -0.294561
  C      5.117512    -1.181489    -0.221827
  C      5.784627     0.002296    -0.174472
  C      5.221478     1.319162     0.020385
  C      5.905428     2.474410     0.307011
  C      4.953759     3.504812     0.404094
  C      3.738254     2.928466     0.159258
  C      2.448647     3.562061     0.072108
  C      1.236106     2.945570     0.155001
  C      0.812233     1.635798     0.562201
  C     -0.546482     1.599141     0.550230
  C     -1.033288     2.887944     0.123484
  C     -2.317799     3.388999    -0.045237
  C     -3.562164     2.677010     0.057938
  C     -4.831299     3.415410     0.135254
  C     -5.790847     2.491927     0.225503
  C     -5.121771     1.183282     0.169051
  C     -5.788345    -0.000713     0.114518
  C     -5.222348    -1.320582    -0.048219
  C     -5.902678    -2.482582    -0.316164
  C     -4.949876    -3.514577    -0.378418
  C     -3.737258    -2.931958    -0.134597
  C     -2.447747    -3.562421    -0.025037
  N     -0.063885    -3.659124     0.123867
  N      3.736857    -1.376517    -0.104038
  O      3.891403     1.598755    -0.066195
  N      0.065587     3.664508    -0.076345
  N     -3.738621     1.377937     0.085315
  O     -3.893078    -1.597556     0.058970
  H     -1.491872    -0.864789    -0.867579
  H      1.194313    -0.802543    -0.848560
  H      4.932876    -4.487809    -0.166876
  H      6.841310    -2.674132    -0.398084
  H      6.968282     2.567573     0.444547
  H      5.139700     4.536210     0.654289
  H     -4.934675     4.489760     0.127837
  H     -6.848779     2.677011     0.302664
  H     -6.963905    -2.579813    -0.462813
  H     -5.132474    -4.551653    -0.606656
  H     -1.197943     0.783786     0.813550
  H      1.488894     0.842927     0.842417
  H     -0.031979    -4.534305     0.624870
  C      2.382890    -4.768106     0.389452
  N      2.347624    -5.890015     0.655488
  C      7.293391     0.037420    -0.262372
  H      7.617972     0.764750    -1.009092
  H      7.734495     0.330100     0.694620
  H      7.712992    -0.923017    -0.537492
  N      2.465060     4.934109    -0.139733
  H      3.354473     5.358019    -0.339942
  H      1.858456     5.494947     0.439668
  C     -2.376675     4.777537    -0.341939
  N     -2.336923     5.904542    -0.584717
  C     -7.298865    -0.034545     0.165615
  H     -7.725945     0.932252     0.403976
  H     -7.715160    -0.352868    -0.794229
  H     -7.642375    -0.742297     0.922756
  N     -2.464566    -4.928198     0.223698
  H     -1.856770    -5.504634    -0.338912
  H     -3.354566    -5.346285     0.433425
  H      0.036356     4.551440    -0.556565
66
id_28_30_maxcontrast_2_NH_O_CCN_CCN_CCHHH SCF Done: -1971.64407629 A.U.
  C     -1.369679    -2.976520    -0.186849
  C     -0.973256    -1.672936    -0.486063
  C      0.425064    -1.638465    -0.488209
  C      0.878942    -2.915986    -0.183192
  C      2.196231    -3.485656    -0.037009
  C      3.403211    -2.851802     0.005203
  C      4.680345    -3.561656     0.108323
  C      5.626495    -2.619153     0.096635
  C      4.914714    -1.329866     0.001200
  C      5.653034    -0.091381    -0.025647
  C      5.198802     1.206619    -0.019164
  C      6.008567     2.392240    -0.076906
  C      5.172844     3.446759    -0.051852
  C      3.831443     2.952399     0.028055
  C      2.652188     3.615577     0.069841
  C      1.369679     2.976476     0.187220
  C      0.973216     1.672723     0.485670
  C     -0.425098     1.638251     0.487587
  C     -0.878942     2.915950     0.183223
  C     -2.196213     3.485641     0.036999
  C     -3.403199     2.851820    -0.005402
  C     -4.680312     3.561684    -0.108712
  C     -5.626479     2.619187    -0.097172
  C     -4.914726     1.329898    -0.001648
  C     -5.653060     0.091411     0.025163
  C     -5.198811    -1.206586     0.019052
  C     -6.008575    -2.392205     0.076981
  C     -5.172845    -3.446723     0.052289
  C     -3.831442    -2.952362    -0.027605
  C     -2.652196    -3.615566    -0.069069
  N     -0.223432    -3.709077    -0.022062
  N      3.611847    -1.480247    -0.052039
  O      3.903745     1.564044     0.049279
  N      0.223452     3.709116     0.022615
  N     -3.611869     1.480251     0.051755
  O     -3.903745    -1.564019    -0.049188
  H     -1.646323    -0.856384    -0.687329
  H      1.066978    -0.801531    -0.697542
  H      4.800436    -4.632081     0.170858
  H      6.696599    -2.742568     0.151737
  H      7.084365     2.391374    -0.134998
  H      5.453272     4.486116    -0.083577
  H     -4.800394     4.632112    -0.171217
  H     -6.696576     2.742625    -0.152377
  H     -7.084376    -2.391318     0.134985
  H     -5.453264    -4.486081     0.084116
  H     -1.067039     0.801211     0.696393
  H      1.646246     0.856029     0.686491
  H     -0.181313    -4.686629     0.219998
  C      2.202406    -4.914216     0.092451
  N      2.116143    -6.055352     0.204386
  C      7.076944    -0.210898    -0.066328
  N      8.223548    -0.296503    -0.098983
  C      2.652078     5.119227    -0.025272
  H      2.164929     5.447058    -0.948426
  H      2.109306     5.558900     0.814649
  H      3.652741     5.539815    -0.026717
  C     -2.202356     4.914217    -0.092295
  N     -2.116049     6.055369    -0.204006
  C     -7.076981     0.210930     0.065568
  N     -8.223592     0.296538     0.097983
  C     -2.652088    -5.119166     0.026632
  H     -2.109409    -5.559211    -0.813149
  H     -2.164829    -5.446606     0.949881
  H     -3.652752    -5.539755     0.028474
  H      0.181374     4.686856    -0.218699
62
id_28_30_maxcontrast_2_NH_O_CCN_CCN_CCN SCF Done: -2077.48059559 A.U.
  C      1.381726    -2.895155     0.241981
  C      0.916230    -1.620280     0.551869
  C     -0.480510    -1.667581     0.531940
  C     -0.856290    -2.966630     0.205978
  C     -2.139160    -3.590048     0.031427
  C     -3.369700    -3.000116    -0.016484
  C     -4.623415    -3.736676    -0.147349
  C     -5.595531    -2.815810    -0.131241
  C     -4.917044    -1.518974    -0.005359
  C     -5.674014    -0.280880     0.037960
  C     -5.236656     1.010010     0.020681
  C     -6.046821     2.201593     0.092565
  C     -5.218378     3.256736     0.049979
  C     -3.879716     2.746850    -0.054783
  C     -2.713158     3.436389    -0.118308
  C     -1.381772     2.895060    -0.241972
  C     -0.916335     1.619879    -0.550761
  C      0.480394     1.667190    -0.531150
  C      0.856251     2.966551    -0.206474
  C      2.139147     3.590081    -0.032571
  C      3.369696     3.000193     0.015595
  C      4.623421     3.736849     0.145785
  C      5.595532     2.815969     0.130355
  C      4.917040     1.519048     0.005557
  C      5.674025     0.280895    -0.036912
  C      5.236643    -1.009990    -0.019693
  C      6.046864    -2.201564    -0.091284
  C      5.218414    -3.256718    -0.049150
  C      3.879703    -2.746843     0.055150
  C      2.713163    -3.436439     0.118355
  N      0.294890    -3.695414     0.050331
  N     -3.614358    -1.633446     0.061695
  O     -3.931070     1.378219    -0.074414
  N     -0.294890     3.695491    -0.051296
  N      3.614354     1.633456    -0.061518
  O      3.931027    -1.378214     0.074877
  H      1.541024    -0.771401     0.773493
  H     -1.174132    -0.871980     0.738398
  H     -4.717335    -4.808301    -0.229897
  H     -6.661299    -2.966148    -0.201764
  H     -7.121722     2.197252     0.172643
  H     -5.468053     4.305319     0.085628
  H      4.717366     4.808542     0.227423
  H      6.661296     2.966369     0.200781
  H      7.121797    -2.197174    -0.170919
  H      5.468079    -4.305302    -0.084833
  H      1.173988     0.871390    -0.736927
  H     -1.541197     0.770806    -0.771450
  H      0.331039    -4.677544    -0.189158
  C     -2.096035    -5.016192    -0.125054
  N     -1.996272    -6.153191    -0.256798
  C     -7.096761    -0.422127     0.107216
  N     -8.239610    -0.530591     0.162232
  C     -2.819128     4.858857    -0.028169
  N     -2.863206     6.004447     0.052810
  C      2.096054     5.016340     0.122887
  N      1.996312     6.153434     0.253823
  C      7.096808     0.422122    -0.105405
  N      8.239688     0.530575    -0.159779
  C      2.819169    -4.858888     0.028026
  N      2.863282    -6.004464    -0.053144
  H     -0.330983     4.677847     0.187277
60
id_28_30_maxcontrast_2_NH_O_CCN_CCN_CF SCF Done: -2091.53354937 A.U.
  C     -1.058978    -2.938046    -0.249173
  C     -0.677979    -1.643857    -0.588225
  C      0.718935    -1.605668    -0.574702
  C      1.174163    -2.872812    -0.223955
  C      2.504745    -3.408110    -0.046445
  C      3.673165    -2.709299     0.010060
  C      4.996286    -3.327126     0.144132
  C      5.873704    -2.320084     0.134135
  C      5.073398    -1.083876     0.010881
  C      5.704416     0.209889    -0.023717
  C      5.116958     1.454167    -0.024784
  C      5.778761     2.726417    -0.110107
  C      4.824783     3.679977    -0.084394
  C      3.568840     3.017880     0.027007
  C      2.331009     3.550404     0.090070
  C      1.058994     2.938013     0.249655
  C      0.678037     1.643692     0.588229
  C     -0.718891     1.605568     0.575093
  C     -1.174160     2.872804     0.224771
  C     -2.504769     3.408146     0.047520
  C     -3.673139     2.709311    -0.009396
  C     -4.996246     3.327194    -0.143399
  C     -5.873632     2.320138    -0.134156
  C     -5.073307     1.083874    -0.011341
  C     -5.704363    -0.209887     0.022644
  C     -5.116984    -1.454197     0.023698
  C     -5.778841    -2.726429     0.108665
  C     -4.824867    -3.680004     0.083411
  C     -3.568867    -3.017931    -0.027415
  C     -2.331031    -3.550459    -0.090042
  N      0.079280    -3.668153    -0.044846
  N      3.786914    -1.328219    -0.061479
  O      3.785279     1.655013     0.062772
  N     -0.079303     3.668206     0.045751
  N     -3.786853     1.328210     0.061437
  O     -3.785259    -1.655067    -0.063223
  H     -1.356346    -0.839811    -0.820858
  H      1.364418    -0.774477    -0.795547
  H      5.188917    -4.385866     0.223336
  H      6.949066    -2.365719     0.207773
  H      6.846353     2.849807    -0.188068
  H      4.948442     4.749667    -0.133810
  H     -5.188877     4.385977    -0.222045
  H     -6.948974     2.365765    -0.208085
  H     -6.846474    -2.849830     0.186060
  H     -4.948587    -4.749688     0.132813
  H     -1.364335     0.774313     0.795818
  H      1.356419     0.839550     0.820482
  H      0.099038    -4.646168     0.205504
  C      2.564811    -4.831064     0.103663
  N      2.534677    -5.973240     0.231162
  C      7.131768     0.224685    -0.067897
  N      8.281251     0.244738    -0.103079
  F      2.277225     4.892984    -0.035048
  C     -2.564901     4.831174    -0.101840
  N     -2.534766     5.973403    -0.228880
  C     -7.131735    -0.224644     0.066267
  N     -8.281231    -0.244711     0.101007
  F     -2.277269    -4.892999     0.035413
  H     -0.099098     4.646370    -0.204018
60
id_28_30_maxcontrast_2_NH_O_CCN_CCN_CH SCF Done: -1893.04415291 A.U.
  C      0.915620     3.023189    -0.236974
  C      0.611684     1.703032    -0.562307
  C     -0.779329     1.571218    -0.554261
  C     -1.319103     2.808273    -0.217610
  C     -2.676984     3.256644    -0.040155
  C     -3.807977     2.495993     0.013464
  C     -5.160171     3.039069     0.148030
  C     -5.982531     1.984278     0.135957
  C     -5.117052     0.797202     0.009665
  C     -5.676476    -0.534611    -0.028961
  C     -5.028107    -1.743207    -0.023615
  C     -5.632143    -3.048857    -0.108974
  C     -4.634631    -3.950230    -0.081088
  C     -3.397773    -3.236304     0.033354
  C     -2.147224    -3.727813     0.095368
  C     -0.915595    -3.023238     0.237577
  C     -0.611637    -1.703130     0.563025
  C      0.779386    -1.571266     0.554689
  C      1.319122    -2.808308     0.217961
  C      2.676957    -3.256618     0.040049
  C      3.807938    -2.495957    -0.013654
  C      5.160088    -3.039014    -0.148689
  C      5.982450    -1.984237    -0.136739
  C      5.117024    -0.797181    -0.009939
  C      5.676467     0.534615     0.028827
  C      5.028135     1.743231     0.023678
  C      5.632166     3.048862     0.109221
  C      4.634653     3.950238     0.081392
  C      3.397805     3.236331    -0.033154
  C      2.147234     3.727806    -0.095006
  N     -0.273330     3.675407    -0.050261
  N     -3.846651     1.110115    -0.062023
  O     -3.689371    -1.884108     0.067609
  N      0.273349    -3.675494     0.050885
  N      3.846645    -1.110113     0.062190
  O      3.689406     1.884130    -0.067571
  H      1.341281     0.943213    -0.787933
  H     -1.367382     0.696944    -0.769813
  H     -5.411874     4.085181     0.229808
  H     -7.058724     1.972027     0.209909
  H     -6.692930    -3.220545    -0.189404
  H     -4.711860    -5.025298    -0.131234
  H      5.411748    -4.085109    -0.230797
  H      7.058597    -1.971943    -0.211363
  H      6.692963     3.220577     0.189475
  H      4.711901     5.025297     0.131725
  H      1.367462    -0.697008     0.770242
  H     -1.341204    -0.943378     0.788979
  H     -0.371615     4.642771     0.219744
  C     -2.821441     4.674652     0.114530
  N     -2.852678     5.816323     0.246070
  C     -7.101704    -0.622462    -0.083224
  N     -8.248404    -0.699970    -0.126305
  H     -2.084928    -4.807880     0.016218
  C      2.821407    -4.674591    -0.114989
  N      2.852668    -5.816222    -0.246869
  C      7.101702     0.622422     0.082957
  N      8.248407     0.699892     0.125942
  H      2.084925     4.807872    -0.015854
  H      0.371575    -4.642656    -0.219859
64
id_28_30_maxcontrast_2_NH_O_CCN_CCN_CNHH SCF Done: -2003.75149553 A.U.
  C     -1.310171     2.931402     0.215791
  C     -0.913753     1.655995     0.609348
  C      0.484994     1.618982     0.585721
  C      0.933966     2.869753     0.170502
  C      2.252191     3.440763    -0.014676
  C      3.454279     2.792091    -0.016846
  C      4.741381     3.501155    -0.115634
  C      5.681897     2.560763    -0.047477
  C      4.962876     1.268356     0.062727
  C      5.686228     0.047776     0.098309
  C      5.204428    -1.263152     0.064459
  C      5.976049    -2.451584     0.018357
  C      5.096997    -3.489514    -0.068483
  C      3.797537    -2.953619    -0.057925
  C      2.574990    -3.585155    -0.113027
  C      1.310164    -2.931424    -0.215715
  C      0.913749    -1.656005    -0.609250
  C     -0.484999    -1.618980    -0.585596
  C     -0.933973    -2.869751    -0.170380
  C     -2.252197    -3.440756     0.014850
  C     -3.454290    -2.792099     0.016916
  C     -4.741397    -3.501144     0.115708
  C     -5.681908    -2.560757     0.047406
  C     -4.962874    -1.268360    -0.062847
  C     -5.686222    -0.047769    -0.098532
  C     -5.204407     1.263146    -0.064638
  C     -5.976041     2.451584    -0.018573
  C     -5.097004     3.489506     0.068387
  C     -3.797533     2.953620     0.057912
  C     -2.574997     3.585146     0.113102
  N     -0.162994     3.650114    -0.032311
  N      3.650821     1.433642     0.085870
  O      3.900111    -1.576849     0.028729
  N      0.162984    -3.650123     0.032405
  N     -3.650827    -1.433649    -0.085941
  O     -3.900101     1.576840    -0.028783
  H     -1.583373     0.857969     0.887491
  H      1.131392     0.798992     0.845250
  H      4.862166     4.569360    -0.208721
  H      6.753880     2.677677    -0.078232
  H      7.052304    -2.486008     0.027867
  H      5.353883    -4.534034    -0.152985
  H     -4.862192    -4.569340     0.208888
  H     -6.753893    -2.677669     0.078104
  H     -7.052296     2.485996    -0.028179
  H     -5.353896     4.534024     0.152897
  H     -1.131376    -0.798969    -0.845109
  H      1.583360    -0.857969    -0.887388
  H     -0.137272     4.557385    -0.474120
  C      2.251940     4.857759    -0.203327
  N      2.154575     5.993330    -0.364117
  C      7.109643     0.139247     0.123609
  N      8.259280     0.191635     0.145766
  N      2.525981    -4.957600    -0.014512
  H      3.388883    -5.454422     0.130228
  H      1.871459    -5.435292    -0.615840
  C     -2.251936    -4.857735     0.203639
  N     -2.154565    -5.993291     0.364525
  C     -7.109633    -0.139242    -0.123965
  N     -8.259268    -0.191648    -0.146228
  N     -2.525971     4.957602     0.014681
  H     -1.871455     5.435239     0.616062
  H     -3.388858     5.454458    -0.130040
  H      0.137248    -4.557402     0.474195
62
id_28_30_maxcontrast_2_NH_O_CCN_CCN_CNOO SCF Done: -2083.59654291 A.U.
  C      2.539063     2.348311     0.045484
  C      1.704014     1.199697     0.385945
  C      0.415800     1.608108     0.398871
  C      0.371258     3.011262     0.069864
  C     -0.624788     3.916083    -0.008380
  C     -2.050609     3.770437     0.112292
  C     -2.885416     4.925162     0.318887
  C     -4.159348     4.465028     0.353233
  C     -4.067339     3.042038     0.142850
  C     -5.186347     2.234054    -0.021709
  C     -5.324022     0.831713    -0.160023
  C     -6.477386     0.145980    -0.454581
  C     -6.166022    -1.213857    -0.439076
  C     -4.822962    -1.302551    -0.129916
  C     -3.934852    -2.425832     0.048431
  C     -2.539046    -2.348306    -0.045244
  C     -1.704072    -1.199679    -0.385848
  C     -0.415856    -1.608079    -0.399045
  C     -0.371244    -3.011263    -0.070179
  C      0.624808    -3.916116     0.007630
  C      2.050605    -3.770417    -0.113253
  C      2.885414    -4.925035    -0.320434
  C      4.159338    -4.464857    -0.354718
  C      4.067311    -3.041968    -0.143670
  C      5.186313    -2.234056     0.021295
  C      5.323943    -0.831765     0.160187
  C      6.477228    -0.146151     0.455327
  C      6.165872     1.213697     0.440213
  C      4.822931     1.302513     0.130616
  C      3.934898     2.425851    -0.047714
  N      1.701156     3.381777    -0.131228
  N     -2.756321     2.649842     0.017661
  O     -4.307763    -0.060022     0.035997
  N     -1.701099    -3.381796     0.131154
  N      2.756303    -2.649863    -0.018174
  O      4.307758     0.060019    -0.035862
  H      2.083697     0.210995     0.586444
  H     -0.460308     1.028688     0.636490
  H     -2.544244     5.941764     0.446049
  H     -5.042416     5.059106     0.545289
  H     -7.432258     0.599889    -0.658238
  H     -6.822591    -2.041252    -0.620027
  H      2.544250    -5.941585    -0.448033
  H      5.042393    -5.058823    -0.547172
  H      7.432023    -0.600151     0.659142
  H      6.822378     2.041043     0.621632
  H      0.460194    -1.028633    -0.636822
  H     -2.083800    -0.210971    -0.586232
  H      2.065842     4.295992    -0.370910
  H     -0.307002     4.940977    -0.179811
  O     -6.398771     2.817498    -0.073546
  H     -6.292223     3.767620    -0.181348
  N     -4.548006    -3.694110     0.279700
  O     -3.832989    -4.679746     0.510792
  O     -5.765111    -3.785302     0.252118
  H      0.307055    -4.941052     0.178873
  O      6.398724    -2.817520     0.073040
  H      6.292148    -3.767662     0.180658
  N      4.548145     3.694128    -0.278677
  O      3.833212     4.679805    -0.509890
  O      5.765242     3.785295    -0.250657
  H     -2.065700    -4.295992     0.371029
62
id_28_30_maxcontrast_2_NH_O_CCN_CCN_COH SCF Done: -2043.49289088 A.U.
  C     -1.146646    -2.972935    -0.120212
  C     -0.787779    -1.681877    -0.504387
  C      0.606975    -1.624530    -0.521596
  C      1.086981    -2.878771    -0.146401
  C      2.426393    -3.405970     0.006952
  C      3.597261    -2.706736     0.026238
  C      4.915816    -3.346332     0.142609
  C      5.807112    -2.355528     0.111013
  C      5.024182    -1.103821    -0.008189
  C      5.684341     0.162710    -0.047786
  C      5.134275     1.436720    -0.076346
  C      5.841362     2.673171    -0.136569
  C      4.912298     3.662702    -0.144548
  C      3.637755     3.055430    -0.086909
  C      2.394433     3.623947    -0.070579
  C      1.146646     2.972935     0.120212
  C      0.787779     1.681877     0.504387
  C     -0.606975     1.624530     0.521596
  C     -1.086981     2.878771     0.146401
  C     -2.426393     3.405970    -0.006952
  C     -3.597261     2.706736    -0.026238
  C     -4.915816     3.346332    -0.142609
  C     -5.807112     2.355528    -0.111013
  C     -5.024182     1.103821     0.008189
  C     -5.684341    -0.162710     0.047786
  C     -5.134275    -1.436720     0.076346
  C     -5.841362    -2.673171     0.136569
  C     -4.912298    -3.662702     0.144548
  C     -3.637755    -3.055430     0.086909
  C     -2.394433    -3.623947     0.070579
  N      3.728136    -1.332594    -0.060062
  N     -3.728136     1.332594     0.060062
  H     -1.480775    -0.891237    -0.741220
  H      1.235478    -0.790868    -0.778851
  H      5.091493    -4.407580     0.226648
  H      6.882659    -2.416934     0.167724
  H      6.914235     2.763944    -0.162254
  H      5.114308     4.723438    -0.160586
  H     -5.091493     4.407580    -0.226648
  H     -6.882659     2.416934    -0.167724
  H     -6.914235    -2.763944     0.162254
  H     -5.114308    -4.723438     0.160586
  H     -1.235478     0.790868     0.778851
  H      1.480775     0.891237     0.741220
  C      7.111267     0.144605    -0.057603
  N      8.262001     0.148614    -0.066466
  C     -7.111267    -0.144605     0.057603
  N     -8.262001    -0.148614     0.066466
  C     -2.490864     4.825168    -0.178212
  N     -2.462986     5.965511    -0.325838
  C      2.490864    -4.825168     0.178212
  N      2.462986    -5.965511     0.325838
  N     -0.011629     3.677961    -0.080312
  N      0.011629    -3.677961     0.080312
  H     -0.044500     4.650261    -0.351006
  H      0.044500    -4.650261     0.351006
  O      2.262562     4.961093    -0.243222
  H      3.062835     5.348142    -0.609420
  O     -2.262562    -4.961093     0.243222
  H     -3.062835    -5.348142     0.609420
  O     -3.813132    -1.684080     0.040271
  O      3.813132     1.684080    -0.040271
62
id_28_30_maxcontrast_2_NH_O_CCN_CF_CNHH SCF Done: -2017.79725441 A.U.
  C     -1.311247    -3.086953    -0.135036
  C     -0.882922    -1.764001    -0.500010
  C      0.474682    -1.730411    -0.500044
  C      0.962054    -3.035695    -0.128651
  C      2.247568    -3.539134     0.020595
  C      3.479063    -2.804177    -0.066615
  C      4.777812    -3.494136    -0.102024
  C      5.709032    -2.535778    -0.176425
  C      4.977097    -1.271266    -0.163188
  C      5.605201    -0.078792    -0.125928
  C      5.164791     1.279758    -0.009186
  C      5.942494     2.383950     0.204990
  C      5.058463     3.478635     0.287529
  C      3.800469     2.974791     0.105438
  C      2.540091     3.672814     0.053236
  C      1.311261     3.086952     0.135838
  C      0.882767     1.763816     0.500118
  C     -0.474809     1.730290     0.499827
  C     -0.962049     3.035788     0.128799
  C     -2.247499     3.539176    -0.020924
  C     -3.479053     2.804215     0.065667
  C     -4.777806     3.494190     0.099938
  C     -5.709091     2.535863     0.173976
  C     -4.977174     1.271350     0.161693
  C     -5.605265     0.078860     0.124789
  C     -5.164840    -1.279814     0.009159
  C     -5.942535    -2.384177    -0.204085
  C     -5.058476    -3.478946    -0.285723
  C     -3.800505    -2.974930    -0.104064
  C     -2.540011    -3.672863    -0.051573
  N     -0.137646    -3.818490     0.052960
  N      3.605385    -1.497786    -0.109701
  O      3.857356     1.630123    -0.077183
  N      0.137717     3.818629    -0.052092
  N     -3.605397     1.497842     0.109161
  O     -3.857382    -1.630109     0.077374
  H     -1.556482    -0.957184    -0.744729
  H      1.125956    -0.907081    -0.737895
  H      4.919669    -4.563908    -0.076167
  H      6.781091    -2.637405    -0.220832
  H      7.014061     2.385304     0.304420
  H      5.305313     4.506819     0.491834
  H     -4.919652     4.563951     0.073625
  H     -6.781181     2.637536     0.217530
  H     -7.014104    -2.385666    -0.303478
  H     -5.305517    -4.507264    -0.489113
  H     -1.126302     0.907013     0.737259
  H      1.556296     0.956898     0.744604
  H     -0.081740    -4.714154     0.512380
  C      2.313400    -4.931065     0.294920
  N      2.266558    -6.060661     0.524178
  F      6.959304    -0.111632    -0.141213
  N      2.665184     5.042304    -0.052889
  H      3.370808     5.426204    -0.658173
  H      1.876283     5.632173     0.144766
  C     -2.313281     4.931163    -0.295062
  N     -2.266408     6.060786    -0.524102
  F     -6.959369     0.111710     0.139467
  N     -2.664901    -5.042187     0.055809
  H     -1.876415    -5.632426    -0.142356
  H     -3.370888    -5.425921     0.660737
  H      0.082070     4.714399    -0.511342
62
id_28_30_maxcontrast_2_NH_O_CCN_CH_CNHH SCF Done: -1819.30687354 A.U.
  C     -1.377964    -3.051357    -0.137000
  C     -0.922940    -1.735369    -0.485043
  C      0.436563    -1.736563    -0.491784
  C      0.890730    -3.057848    -0.139762
  C      2.169447    -3.592281    -0.001630
  C      3.407309    -2.875481    -0.068833
  C      4.699715    -3.587748    -0.076014
  C      5.637345    -2.639179    -0.137814
  C      4.927319    -1.353538    -0.144874
  C      5.606998    -0.185135    -0.115749
  C      5.191628     1.177547    -0.031453
  C      5.992552     2.280505     0.124251
  C      5.139679     3.397587     0.193240
  C      3.863785     2.917225     0.063654
  C      2.612578     3.624339     0.035873
  C      1.377971     3.051321     0.137631
  C      0.922926     1.734993     0.484372
  C     -0.436577     1.736206     0.491172
  C     -0.890735     3.057828     0.140421
  C     -2.169436     3.592324     0.002420
  C     -3.407327     2.875480     0.068858
  C     -4.699724     3.587733     0.075515
  C     -5.637390     2.639141     0.136563
  C     -4.927356     1.353513     0.143703
  C     -5.607050     0.185121     0.114156
  C     -5.191646    -1.177554     0.030129
  C     -5.992456    -2.280544    -0.126060
  C     -5.139543    -3.397601    -0.194316
  C     -3.863724    -2.917230    -0.063802
  C     -2.612603    -3.624325    -0.035078
  N     -0.224499    -3.815309     0.034349
  N      3.554782    -1.569824    -0.116063
  O      3.891038     1.566374    -0.073405
  N      0.224495     3.815507    -0.032827
  N     -3.554819     1.569804     0.115713
  O     -3.891098    -1.566366     0.073187
  H     -1.578743    -0.909585    -0.714058
  H      1.109139    -0.928345    -0.721167
  H      4.823201    -4.659445    -0.041752
  H      6.710776    -2.755658    -0.162609
  H      7.067873     2.269306     0.193900
  H      5.431533     4.423134     0.349370
  H     -4.823223     4.659434     0.041431
  H     -6.710831     2.755642     0.160758
  H     -7.067721    -2.269295    -0.196589
  H     -5.431113    -4.423202    -0.350634
  H     -1.109141     0.927778     0.719847
  H      1.578711     0.908966     0.712570
  H     -0.209654    -4.723655     0.473765
  C      2.213779    -4.991421     0.238834
  N      2.162435    -6.126590     0.436732
  H      6.687464    -0.275947    -0.118444
  N      2.685923     4.997490    -0.143869
  H      3.591785     5.388868    -0.336860
  H      2.114386     5.567044     0.462007
  C     -2.213738     4.991635    -0.237067
  N     -2.162361     6.126947    -0.434152
  H     -6.687513     0.275977     0.116207
  N     -2.686019    -4.997333     0.145676
  H     -2.114416    -5.567491    -0.459541
  H     -3.591844    -5.388504     0.339258
  H      0.209594     4.724105    -0.471730
66
id_28_30_maxcontrast_2_NH_O_CCN_CNHH_CNHH SCF Done: -1930.00466080 A.U.
  C      1.255977    -3.014464    -0.213071
  C      0.918532    -1.854388     0.584386
  C     -0.420640    -1.808762     0.746134
  C     -1.006750    -2.959241     0.085246
  C     -2.304116    -3.392871     0.031797
  C     -3.468105    -2.654333     0.517548
  C     -4.552182    -3.278852     1.252189
  C     -5.436961    -2.293326     1.518964
  C     -4.899036    -1.096748     0.909058
  C     -5.585140     0.076274     0.731434
  C     -5.110579     1.250372     0.019661
  C     -5.845910     2.135242    -0.716854
  C     -4.943232     3.112073    -1.191961
  C     -3.715034     2.763128    -0.704835
  C     -2.460385     3.470304    -0.804174
  C     -1.234861     2.922919    -0.593668
  C     -0.784214     1.553003    -0.520943
  C      0.561042     1.548652    -0.373513
  C      1.021866     2.917475    -0.296852
  C      2.256642     3.441360     0.012628
  C      3.465263     2.707742     0.342153
  C      4.597828     3.358182     0.984057
  C      5.520909     2.395095     1.172313
  C      4.955835     1.177779     0.623448
  C      5.636401    -0.007417     0.517561
  C      5.145274    -1.268767     0.002340
  C      5.881828    -2.326143    -0.455236
  C      4.968798    -3.354469    -0.768102
  C      3.725535    -2.858172    -0.490601
  C      2.445041    -3.505030    -0.646205
  N      0.042277    -3.656430    -0.457222
  N     -3.666949    -1.374251     0.322679
  O     -3.808609     1.628908     0.032486
  N     -0.080322     3.705066    -0.514273
  N      3.676311     1.428282     0.136569
  O      3.823470    -1.587095    -0.027367
  H      1.649500    -1.163990     0.972779
  H     -0.998185    -1.073562     1.281476
  H     -4.606481    -4.319416     1.534959
  H     -6.356440    -2.392055     2.077859
  H     -6.899905     2.055072    -0.925094
  H     -5.147457     3.949022    -1.837813
  H      4.655033     4.399143     1.264041
  H      6.478190     2.517657     1.657183
  H      6.951908    -2.340501    -0.575754
  H      5.184384    -4.345746    -1.127270
  H      1.231575     0.709270    -0.316357
  H     -1.439648     0.697802    -0.597427
  H     -0.098524    -4.381774    -1.140973
  C     -2.515219    -4.681723    -0.524159
  N     -2.617612    -5.732080    -0.989735
  N     -6.898924     0.198388     1.103227
  H     -7.342806    -0.586057     1.549171
  H     -7.225011     1.107921     1.384828
  N     -2.601041     4.803541    -1.175503
  H     -3.263564     5.364663    -0.663060
  H     -1.772213     5.292730    -1.469828
  C      2.302332     4.860014     0.089646
  N      2.249610     6.011147     0.139155
  N      6.980227    -0.079134     0.831272
  H      7.419153     0.767891     1.149321
  H      7.289663    -0.913017     1.305018
  N      2.535803    -4.763244    -1.257395
  H      1.745240    -5.375906    -1.143631
  H      2.918250    -4.778814    -2.191660
  H     -0.087647     4.676711    -0.242489
62
id_28_30_maxcontrast_2_NH_O_CCN_CNOO_CF SCF Done: -2316.05952991 A.U.
  C      1.074417    -2.878401     0.227184
  C      0.664500    -1.641742     0.712269
  C     -0.732750    -1.616914     0.658284
  C     -1.157505    -2.832577     0.132564
  C     -2.469220    -3.355430    -0.177200
  C     -3.652728    -2.684071    -0.179368
  C     -4.946926    -3.297314    -0.479796
  C     -5.856800    -2.332305    -0.333771
  C     -5.101795    -1.113986     0.043056
  C     -5.737356     0.170267     0.215839
  C     -5.182454     1.423815     0.143225
  C     -5.794926     2.720594     0.285504
  C     -4.820936     3.641140     0.141285
  C     -3.600918     2.945019    -0.081339
  C     -2.361382     3.456768    -0.224371
  C     -1.092054     2.839817    -0.390874
  C     -0.701298     1.524386    -0.617355
  C      0.696725     1.500158    -0.613363
  C      1.142027     2.797891    -0.383173
  C      2.464374     3.367388    -0.259560
  C      3.648444     2.709373    -0.114077
  C      4.946897     3.379819    -0.032488
  C      5.857939     2.413902     0.100090
  C      5.099574     1.140095     0.109069
  C      5.728075    -0.151462     0.166635
  C      5.170981    -1.403569     0.099862
  C      5.816062    -2.691306     0.035527
  C      4.844793    -3.623949    -0.006027
  C      3.595279    -2.944976     0.052685
  C      2.355666    -3.473245     0.061770
  N     -0.045680    -3.587357    -0.106191
  N     -3.813867    -1.334640     0.118491
  O     -3.857250     1.590247    -0.079564
  N      0.040742     3.595452    -0.267603
  N      3.807726     1.333985    -0.023388
  O      3.830814    -1.587159     0.119028
  H      1.322230    -0.864282     1.064742
  H     -1.396096    -0.826962     0.962913
  H     -5.104170    -4.328625    -0.754971
  H     -6.923068    -2.403523    -0.462073
  H     -6.841616     2.884220     0.458719
  H     -4.912227     4.714161     0.187523
  H      5.107562     4.445661    -0.079963
  H      6.923716     2.521075     0.197631
  H      6.879096    -2.840706    -0.004750
  H      4.955774    -4.694371    -0.067006
  H      1.347089     0.655630    -0.756997
  H     -1.373910     0.695854    -0.764551
  H     -0.043057    -4.527888    -0.473766
  C     -2.488269    -4.740899    -0.542720
  N     -2.424050    -5.849654    -0.839184
  N     -7.167697     0.116195     0.506014
  O     -7.554705    -0.816537     1.187117
  O     -7.901188     0.987368     0.068671
  F     -2.295663     4.803939    -0.150859
  C      2.496843     4.799932    -0.263419
  N      2.444022     5.948335    -0.259580
  N      7.190306    -0.142869     0.301154
  O      7.664150     0.591317     1.146820
  O      7.849832    -0.866257    -0.423833
  F      2.306913    -4.810424    -0.124535
  H      0.052022     4.590825    -0.098489
66
id_28_30_maxcontrast_2_NH_O_CCN_CNOO_CNHH SCF Done: -2228.27788590 A.U.
  C      1.286828    -2.878857     0.029191
  C      0.864708    -1.746784     0.716803
  C     -0.530091    -1.685018     0.618055
  C     -0.946988    -2.772654    -0.142395
  C     -2.252476    -3.254632    -0.545678
  C     -3.454101    -2.634467    -0.390249
  C     -4.741570    -3.272117    -0.684491
  C     -5.676755    -2.414038    -0.281012
  C     -4.949584    -1.213510     0.212859
  C     -5.644631    -0.017326     0.591166
  C     -5.213141     1.297469     0.413887
  C     -5.928006     2.527139     0.453620
  C     -5.052812     3.501195     0.079244
  C     -3.800598     2.904796    -0.142379
  C     -2.586724     3.484581    -0.431143
  C     -1.333338     2.800518    -0.517148
  C     -0.958801     1.466524    -0.644429
  C      0.441784     1.417768    -0.652654
  C      0.911148     2.720014    -0.522273
  C      2.233854     3.310152    -0.460433
  C      3.437934     2.702488    -0.253883
  C      4.703080     3.448983    -0.233539
  C      5.655624     2.558447     0.030130
  C      4.963539     1.248612     0.172187
  C      5.675104     0.034487     0.392596
  C      5.225658    -1.280705     0.300886
  C      5.949194    -2.503079     0.408123
  C      5.046190    -3.509029     0.258825
  C      3.778125    -2.931541     0.071579
  C      2.553653    -3.532506    -0.089246
  N      0.163534    -3.489120    -0.474250
  N     -3.647467    -1.362350     0.126836
  O     -3.931557     1.547364     0.078620
  N     -0.175094     3.540623    -0.465508
  N      3.661462     1.360792    -0.015224
  O      3.923124    -1.556964     0.107630
  H      1.512664    -1.060167     1.237242
  H     -1.194092    -0.956087     1.048784
  H     -4.872075    -4.252129    -1.116605
  H     -6.745743    -2.532103    -0.313285
  H     -6.968410     2.623988     0.691302
  H     -5.290564     4.548922    -0.022154
  H      4.809085     4.508521    -0.406812
  H      6.712390     2.731940     0.128123
  H      7.007915    -2.582294     0.563582
  H      5.259591    -4.565358     0.311535
  H      1.072636     0.550827    -0.741111
  H     -1.644038     0.637442    -0.722348
  H      0.172669    -4.267785    -1.117002
  C     -2.240302    -4.560045    -1.132066
  N     -2.134795    -5.602670    -1.606655
  N     -6.982502    -0.219217     1.097097
  O     -7.220343    -1.298126     1.622395
  O     -7.813683     0.674983     1.012306
  N     -2.512898     4.855850    -0.561574
  H     -3.368837     5.379587    -0.485597
  H     -1.900427     5.199781    -1.286378
  C      2.231890     4.734167    -0.610179
  N      2.134548     5.875211    -0.722428
  N      7.083023     0.177599     0.745590
  O      7.381034     1.071878     1.518870
  O      7.897630    -0.598564     0.269451
  N      2.500128    -4.869671    -0.407603
  H      1.794356    -5.428664     0.047933
  H      3.363369    -5.350880    -0.597491
  H     -0.130061     4.514379    -0.203587
64
id_28_30_maxcontrast_2_NH_O_CCN_COH_CNHH SCF Done: -1969.74916815 A.U.
  C     -1.256397    -3.057193     0.034315
  C     -0.844655    -1.777040    -0.484989
  C      0.508794    -1.729865    -0.506144
  C      1.019960    -2.984661    -0.000693
  C      2.308443    -3.463150     0.127449
  C      3.530492    -2.733611    -0.130449
  C      4.782002    -3.423695    -0.454556
  C      5.695209    -2.462285    -0.660139
  C      5.006887    -1.202260    -0.418194
  C      5.653751    -0.013213    -0.367354
  C      5.157985     1.296616    -0.011836
  C      5.885090     2.349920     0.473040
  C      4.976585     3.414333     0.657793
  C      3.754303     2.943683     0.270784
  C      2.491813     3.640722     0.213285
  C      1.267680     3.048255     0.188918
  C      0.836372     1.699482     0.461226
  C     -0.517773     1.661165     0.427080
  C     -1.007440     2.984536     0.114458
  C     -2.286118     3.479131    -0.048055
  C     -3.532195     2.744792    -0.002626
  C     -4.811970     3.442938     0.063342
  C     -5.756475     2.487346     0.088164
  C     -5.049906     1.217693     0.022406
  C     -5.686634     0.014504    -0.058649
  C     -5.166018    -1.326986    -0.118851
  C     -5.883404    -2.468090    -0.348408
  C     -4.966256    -3.534961    -0.293066
  C     -3.745535    -2.977491    -0.029711
  C     -2.477956    -3.643351     0.152827
  N     -0.072982    -3.745937     0.300271
  N      3.665260    -1.430373    -0.111898
  O      3.856343     1.653740    -0.140247
  N      0.096369     3.784439     0.011009
  N     -3.676211     1.439810    -0.019866
  O     -3.856690    -1.630267     0.079811
  H     -1.532170    -1.013763    -0.815287
  H      1.145554    -0.932040    -0.848064
  H      4.908465    -4.493750    -0.521833
  H      6.735201    -2.562335    -0.924279
  H      6.933468     2.337218     0.722557
  H      5.174368     4.391653     1.064042
  H     -4.947213     4.513052     0.101541
  H     -6.821616     2.655587     0.170447
  H     -6.941418    -2.507889    -0.539505
  H     -5.155894    -4.581484    -0.460412
  H     -1.170337     0.824144     0.606172
  H      1.509831     0.884150     0.678693
  H     -0.001615    -4.595086     0.837640
  C      2.410741    -4.826691     0.510985
  N      2.401350    -5.934260     0.833166
  O      7.006977    -0.039950    -0.555619
  H      7.289286     0.801029    -0.927966
  N      2.621048     5.020694     0.249008
  H      3.298946     5.451523    -0.358714
  H      1.804735     5.573842     0.446567
  C     -2.354855     4.880092    -0.275937
  N     -2.317699     6.017699    -0.463154
  O     -7.042385    -0.047116    -0.114282
  H     -7.398647     0.834164    -0.253312
  N     -2.601922    -5.003796     0.390116
  H     -1.788463    -5.586692     0.293700
  H     -3.270482    -5.306585     1.079802
  H      0.052434     4.700080    -0.408144
62
id_28_30_maxcontrast_2_NH_O_CF_CCN_CNHH SCF Done: -2017.80404303 A.U.
  C     -1.492973    -2.843099    -0.266003
  C     -1.045201    -1.587395    -0.663450
  C      0.354694    -1.603551    -0.614652
  C      0.742247    -2.865487    -0.182391
  C      2.015353    -3.465527     0.059604
  C      3.263105    -2.948406     0.089254
  C      4.471681    -3.734971     0.255034
  C      5.486917    -2.858233     0.180530
  C      4.875174    -1.540055    -0.009935
  C      5.683196    -0.337962    -0.098697
  C      5.279761     0.970963    -0.086579
  C      6.119377     2.139681    -0.108430
  C      5.313090     3.214611    -0.013090
  C      3.963989     2.749104     0.052409
  C      2.800049     3.439086     0.133909
  C      1.493042     2.843153     0.265960
  C      1.045392     1.587501     0.663658
  C     -0.354526     1.603628     0.615191
  C     -0.742202     2.865488     0.182850
  C     -2.015381     3.465550    -0.058762
  C     -3.263121     2.948406    -0.088465
  C     -4.471713     3.735048    -0.253806
  C     -5.486950     2.858292    -0.179584
  C     -4.875196     1.540019     0.010256
  C     -5.683230     0.337899     0.098470
  C     -5.279807    -0.971037     0.085965
  C     -6.119423    -2.139751     0.107143
  C     -5.313076    -3.214652     0.011795
  C     -3.963976    -2.749102    -0.053155
  C     -2.800012    -3.439067    -0.134438
  N     -0.392289    -3.604166     0.006950
  N      3.567333    -1.598435    -0.065417
  O      3.990696     1.364256    -0.003157
  N      0.392280     3.604179    -0.006837
  N     -3.567350     1.598372     0.065674
  O     -3.990712    -1.364283     0.002793
  H     -1.680349    -0.763276    -0.944309
  H      1.037314    -0.808738    -0.861514
  H      4.514540    -4.803258     0.393708
  H      6.545272    -3.055969     0.251837
  H      7.194903     2.112680    -0.168210
  H      5.624644     4.246612     0.027813
  H     -4.514580     4.803392    -0.392034
  H     -6.545308     3.056067    -0.250716
  H     -7.194969    -2.112777     0.166555
  H     -5.624572    -4.246649    -0.029612
  H     -1.037077     0.808845     0.862343
  H      1.680629     0.763466     0.944557
  H     -0.426091    -4.526130     0.412131
  F      1.906676    -4.795999     0.293562
  C      7.096154    -0.525423    -0.167895
  N      8.236790    -0.668023    -0.223744
  N      2.786420     4.837151     0.019273
  H      3.667883     5.258317    -0.229219
  H      2.361484     5.309496     0.807377
  F     -1.906774     4.796106    -0.292280
  C     -7.096208     0.525320     0.167402
  N     -8.236860     0.667880     0.223027
  N     -2.786387    -4.837140    -0.020028
  H     -2.361836    -5.309413    -0.808399
  H     -3.667814    -5.258281     0.228671
  H      0.426019     4.525937    -0.412499
62
id_28_30_maxcontrast_2_NH_O_CF_CCN_CNOO SCF Done: -2083.59654291 A.U.
  C      2.539063     2.348311     0.045484
  C      1.704014     1.199697     0.385945
  C      0.415800     1.608108     0.398871
  C      0.371258     3.011262     0.069864
  C     -0.624788     3.916083    -0.008380
  C     -2.050609     3.770437     0.112292
  C     -2.885416     4.925162     0.318887
  C     -4.159348     4.465028     0.353233
  C     -4.067339     3.042038     0.142850
  C     -5.186347     2.234054    -0.021709
  C     -5.324022     0.831713    -0.160023
  C     -6.477386     0.145980    -0.454581
  C     -6.166022    -1.213857    -0.439076
  C     -4.822962    -1.302551    -0.129916
  C     -3.934852    -2.425832     0.048431
  C     -2.539046    -2.348306    -0.045244
  C     -1.704072    -1.199679    -0.385848
  C     -0.415856    -1.608079    -0.399045
  C     -0.371244    -3.011263    -0.070179
  C      0.624808    -3.916116     0.007630
  C      2.050605    -3.770417    -0.113253
  C      2.885414    -4.925035    -0.320434
  C      4.159338    -4.464857    -0.354718
  C      4.067311    -3.041968    -0.143670
  C      5.186313    -2.234056     0.021295
  C      5.323943    -0.831765     0.160187
  C      6.477228    -0.146151     0.455327
  C      6.165872     1.213697     0.440213
  C      4.822931     1.302513     0.130616
  C      3.934898     2.425851    -0.047714
  N      1.701156     3.381777    -0.131228
  N     -2.756321     2.649842     0.017661
  O     -4.307763    -0.060022     0.035997
  N     -1.701099    -3.381796     0.131154
  N      2.756303    -2.649863    -0.018174
  O      4.307758     0.060019    -0.035862
  H      2.083697     0.210995     0.586444
  H     -0.460308     1.028688     0.636490
  H     -2.544244     5.941764     0.446049
  H     -5.042416     5.059106     0.545289
  H     -7.432258     0.599889    -0.658238
  H     -6.822591    -2.041252    -0.620027
  H      2.544250    -5.941585    -0.448033
  H      5.042393    -5.058823    -0.547172
  H      7.432023    -0.600151     0.659142
  H      6.822378     2.041043     0.621632
  H      0.460194    -1.028633    -0.636822
  H     -2.083800    -0.210971    -0.586232
  H      2.065842     4.295992    -0.370910
  H     -0.307002     4.940977    -0.179811
  O     -6.398771     2.817498    -0.073546
  H     -6.292223     3.767620    -0.181348
  N     -4.548006    -3.694110     0.279700
  O     -3.832989    -4.679746     0.510792
  O     -5.765111    -3.785302     0.252118
  H      0.307055    -4.941052     0.178873
  O      6.398724    -2.817520     0.073040
  H      6.292148    -3.767662     0.180658
  N      4.548145     3.694128    -0.278677
  O      3.833212     4.679805    -0.509890
  O      5.765242     3.785295    -0.250657
  H     -2.065700    -4.295992     0.371029
62
id_28_30_maxcontrast_2_NH_O_CF_COH_CNHH SCF Done: -1983.78232357 A.U.
  C      1.548096     2.890493    -0.307454
  C      1.063460     1.603466    -0.606879
  C     -0.323445     1.653249    -0.580766
  C     -0.699506     2.963660    -0.267087
  C     -1.938603     3.564996    -0.023896
  C     -3.212738     3.052416     0.044520
  C     -4.386929     3.819868     0.343778
  C     -5.413958     2.931064     0.334447
  C     -4.824015     1.646088     0.023511
  C     -5.628749     0.445188    -0.112769
  C     -5.264201    -0.854156    -0.094967
  C     -6.117926    -1.998985    -0.237189
  C     -5.355625    -3.101453    -0.124955
  C     -3.997936    -2.664966     0.074911
  C     -2.875555    -3.425780     0.158803
  C     -1.548071    -2.890551     0.308894
  C     -1.063359    -1.603844     0.609378
  C      0.323555    -1.653547     0.582533
  C      0.699506    -2.963604     0.267319
  C      1.938516    -3.564788     0.023237
  C      3.212605    -3.052160    -0.045753
  C      4.386625    -3.819691    -0.345526
  C      5.413739    -2.931008    -0.336370
  C      4.824064    -1.646010    -0.024907
  C      5.628920    -0.445279     0.111397
  C      5.264337     0.854093     0.094630
  C      6.118031     1.998835     0.237487
  C      5.355625     3.101363     0.126358
  C      3.997955     2.664953    -0.073640
  C      2.875502     3.425725    -0.157146
  N      0.469110     3.690937    -0.130326
  N     -3.517184     1.722357    -0.144683
  O     -3.974149    -1.302652     0.110690
  N     -0.469145    -3.690852     0.130651
  N      3.517261    -1.722208     0.143679
  O      3.974236     1.302674    -0.110365
  H      1.687026     0.748392    -0.805795
  H     -1.022927     0.854640    -0.761496
  H     -4.420857     4.877582     0.550707
  H     -6.447943     3.130002     0.573414
  H     -7.180517    -1.930945    -0.401839
  H     -5.642692    -4.137299    -0.175950
  H      4.420389    -4.877375    -0.552630
  H      6.447597    -3.130138    -0.575743
  H      7.180649     1.930764     0.401938
  H      5.642645     4.137175     0.178236
  H      1.023061    -0.855118     0.763944
  H     -1.686827    -0.748943     0.809338
  H      0.508880     4.660639     0.133324
  F     -1.834454     4.890545     0.221463
  O     -6.982627     0.647862    -0.228890
  H     -7.125863     1.482621    -0.684241
  N     -3.061424    -4.836201     0.022107
  H     -2.788220    -5.206952    -0.879443
  H     -2.646461    -5.377831     0.768773
  F      1.834265    -4.890249    -0.222572
  O      6.982839    -0.647946     0.226836
  H      7.126386    -1.483023     0.681507
  N      3.061414     4.836127    -0.019990
  H      2.648380     5.377875    -0.767656
  H      2.785931     5.206859     0.880870
  H     -0.509069    -4.660027    -0.134918
66
id_28_30_maxcontrast_2_NH_O_CH_CCHHH_CNOO SCF Done: -2011.73631960 A.U.
  C     -2.274358     2.288471    -0.501814
  C     -1.482759     1.162906    -0.002235
  C     -0.183040     1.512425    -0.051525
  C     -0.081901     2.849879    -0.597033
  C      0.957661     3.695550    -0.730120
  C      2.326166     3.533283    -0.296933
  C      3.200807     4.691516    -0.180162
  C      4.347864     4.237741     0.354740
  C      4.185928     2.796410     0.510244
  C      5.171439     1.949047     0.945133
  C      5.172076     0.518738     0.875452
  C      6.173341    -0.352249     1.236057
  C      5.784227    -1.636637     0.821854
  C      4.559129    -1.491667     0.232652
  C      3.660265    -2.431639    -0.408909
  C      2.289163    -2.397728    -0.242923
  C      1.541240    -1.557216     0.689579
  C      0.242400    -1.896453     0.615574
  C      0.094675    -2.951383    -0.369687
  C     -0.975655    -3.673173    -0.744812
  C     -2.340632    -3.533597    -0.288715
  C     -3.234969    -4.676520    -0.232460
  C     -4.379541    -4.223538     0.314514
  C     -4.198376    -2.793775     0.517546
  C     -5.190840    -1.934956     0.916680
  C     -5.184700    -0.511264     0.818328
  C     -6.169569     0.374873     1.185090
  C     -5.784527     1.647051     0.742980
  C     -4.567593     1.486702     0.126323
  C     -3.657373     2.434069    -0.489590
  N     -1.388443     3.220241    -0.911030
  N      2.909362     2.424479     0.093415
  O      4.177286    -0.190726     0.266629
  N      1.381176    -3.187443    -0.852364
  N     -2.908640    -2.429004     0.138196
  O     -4.198763     0.185792     0.171103
  H     -1.912304     0.223712     0.306559
  H      0.681984     0.939723     0.234565
  H      2.950942     5.704455    -0.459690
  H      5.228751     4.817998     0.573825
  H      7.095318    -0.093351     1.728446
  H      6.330880    -2.557280     0.913033
  H     -3.000119    -5.681610    -0.550204
  H     -5.273747    -4.795255     0.500856
  H     -7.080645     0.132881     1.705678
  H     -6.323902     2.569087     0.842237
  H     -0.585913    -1.505151     1.182552
  H      1.998287    -0.814736     1.322118
  H     -1.712692     4.117718    -1.247225
  H      0.729773     4.676375    -1.136383
  N      4.255593    -3.467978    -1.193024
  O      3.519355    -4.202125    -1.862379
  O      5.467068    -3.603692    -1.170680
  H     -0.797217    -4.503287    -1.421823
  N     -4.236440     3.657506    -0.956713
  O     -3.501250     4.520181    -1.453204
  O     -5.442266     3.817854    -0.866700
  H      1.675071    -3.884410    -1.523374
  C     -6.483920    -2.494856     1.458058
  H     -6.743920    -2.000031     2.395065
  H     -7.306951    -2.328691     0.759352
  H     -6.410404    -3.556851     1.665273
  C      6.454657     2.517453     1.500510
  H      6.697483     2.039054     2.450679
  H      7.289322     2.336711     0.819183
  H      6.382588     3.583283     1.685376
62
id_28_30_maxcontrast_2_NH_O_CH_CCN_CNHH SCF Done: -1819.30066835 A.U.
  C     -1.629596    -2.784354    -0.224291
  C     -1.119312    -1.554342    -0.625826
  C      0.277400    -1.640689    -0.575150
  C      0.613344    -2.918129    -0.137881
  C      1.855833    -3.586175     0.096105
  C      3.112836    -3.088509     0.116061
  C      4.296345    -3.926914     0.285790
  C      5.352919    -3.107836     0.205282
  C      4.799413    -1.758014     0.010631
  C      5.666267    -0.602529    -0.080604
  C      5.325625     0.728614    -0.085468
  C      6.219494     1.852601    -0.109274
  C      5.461831     2.967017    -0.033140
  C      4.095697     2.567179     0.021294
  C      2.960583     3.311288     0.089824
  C      1.629657     2.784327     0.224465
  C      1.119498     1.554276     0.625948
  C     -0.277256     1.640603     0.575540
  C     -0.613303     2.918075     0.138533
  C     -1.855843     3.586213    -0.094976
  C     -3.112842     3.088547    -0.115132
  C     -4.296343     3.927077    -0.284319
  C     -5.352926     3.107966    -0.204278
  C     -4.799437     1.758020    -0.010428
  C     -5.666313     0.602509     0.080073
  C     -5.325669    -0.728640     0.084681
  C     -6.219536    -1.852638     0.107757
  C     -5.461802    -2.967030     0.031915
  C     -4.095654    -2.567130    -0.021762
  C     -2.960541    -3.311260    -0.089825
  N     -0.561524    -3.599142     0.045456
  N      3.491165    -1.755185    -0.042298
  O      4.057998     1.181938    -0.020845
  N      0.561530     3.599216    -0.044832
  N     -3.491183     1.755140     0.042452
  O     -4.057999    -1.181916     0.020582
  H     -1.713322    -0.701664    -0.912419
  H      0.996638    -0.881092    -0.828886
  H      4.288844    -4.997180     0.430762
  H      6.401606    -3.351853     0.275476
  H      7.292984     1.774488    -0.156638
  H      5.822777     3.983159     0.001320
  H     -4.288837     4.997429    -0.428652
  H     -6.401609     3.352055    -0.274264
  H     -7.293054    -1.774545     0.154502
  H     -5.822646    -3.983189    -0.003097
  H     -0.996428     0.880966     0.829349
  H      1.713606     0.701619     0.912392
  H     -0.655181    -4.494454     0.498493
  H      1.776296    -4.655562     0.272288
  C      7.068739    -0.857347    -0.131924
  N      8.202360    -1.053045    -0.173827
  N      3.020788     4.705776    -0.036978
  H      3.928564     5.080689    -0.263725
  H      2.595302     5.205218     0.733553
  H     -1.776336     4.655703    -0.270546
  C     -7.068813     0.857273     0.130899
  N     -8.202460     1.052916     0.172402
  N     -3.020877    -4.705767     0.037160
  H     -2.595983    -5.205383    -0.733604
  H     -3.928629    -5.080463     0.264421
  H      0.655041     4.494230    -0.498506
62
id_28_30_maxcontrast_2_NH_O_CH_CCN_CNOO SCF Done: -2083.59654291 A.U.
  C      2.539063     2.348311     0.045484
  C      1.704014     1.199697     0.385945
  C      0.415800     1.608108     0.398871
  C      0.371258     3.011262     0.069864
  C     -0.624788     3.916083    -0.008380
  C     -2.050609     3.770437     0.112292
  C     -2.885416     4.925162     0.318887
  C     -4.159348     4.465028     0.353233
  C     -4.067339     3.042038     0.142850
  C     -5.186347     2.234054    -0.021709
  C     -5.324022     0.831713    -0.160023
  C     -6.477386     0.145980    -0.454581
  C     -6.166022    -1.213857    -0.439076
  C     -4.822962    -1.302551    -0.129916
  C     -3.934852    -2.425832     0.048431
  C     -2.539046    -2.348306    -0.045244
  C     -1.704072    -1.199679    -0.385848
  C     -0.415856    -1.608079    -0.399045
  C     -0.371244    -3.011263    -0.070179
  C      0.624808    -3.916116     0.007630
  C      2.050605    -3.770417    -0.113253
  C      2.885414    -4.925035    -0.320434
  C      4.159338    -4.464857    -0.354718
  C      4.067311    -3.041968    -0.143670
  C      5.186313    -2.234056     0.021295
  C      5.323943    -0.831765     0.160187
  C      6.477228    -0.146151     0.455327
  C      6.165872     1.213697     0.440213
  C      4.822931     1.302513     0.130616
  C      3.934898     2.425851    -0.047714
  N      1.701156     3.381777    -0.131228
  N     -2.756321     2.649842     0.017661
  O     -4.307763    -0.060022     0.035997
  N     -1.701099    -3.381796     0.131154
  N      2.756303    -2.649863    -0.018174
  O      4.307758     0.060019    -0.035862
  H      2.083697     0.210995     0.586444
  H     -0.460308     1.028688     0.636490
  H     -2.544244     5.941764     0.446049
  H     -5.042416     5.059106     0.545289
  H     -7.432258     0.599889    -0.658238
  H     -6.822591    -2.041252    -0.620027
  H      2.544250    -5.941585    -0.448033
  H      5.042393    -5.058823    -0.547172
  H      7.432023    -0.600151     0.659142
  H      6.822378     2.041043     0.621632
  H      0.460194    -1.028633    -0.636822
  H     -2.083800    -0.210971    -0.586232
  H      2.065842     4.295992    -0.370910
  H     -0.307002     4.940977    -0.179811
  O     -6.398771     2.817498    -0.073546
  H     -6.292223     3.767620    -0.181348
  N     -4.548006    -3.694110     0.279700
  O     -3.832989    -4.679746     0.510792
  O     -5.765111    -3.785302     0.252118
  H      0.307055    -4.941052     0.178873
  O      6.398724    -2.817520     0.073040
  H      6.292148    -3.767662     0.180658
  N      4.548145     3.694128    -0.278677
  O      3.833212     4.679805    -0.509890
  O      5.765242     3.785295    -0.250657
  H     -2.065700    -4.295992     0.371029
60
id_28_30_maxcontrast_2_NH_O_CH_CF_CNOO SCF Done: -2131.63732533 A.U.
  C      2.601915     2.307820     0.264984
  C      1.716903     1.140960     0.245666
  C      0.441514     1.582521     0.258242
  C      0.450764     3.026452     0.286241
  C     -0.519958     3.961094     0.251567
  C     -1.946758     3.826097     0.111188
  C     -2.793300     5.004882     0.053653
  C     -4.050595     4.556858    -0.134974
  C     -3.943163     3.114132    -0.176840
  C     -5.029609     2.307318    -0.358621
  C     -5.250182     0.910767    -0.371337
  C     -6.434555     0.256932    -0.599502
  C     -6.180973    -1.111595    -0.449498
  C     -4.845957    -1.228785    -0.130873
  C     -3.997280    -2.357822     0.173356
  C     -2.607565    -2.343197     0.056583
  C     -1.750852    -1.287594    -0.482535
  C     -0.477002    -1.728244    -0.463266
  C     -0.458103    -3.063935     0.090576
  C      0.528782    -3.958756     0.285004
  C      1.945425    -3.830410     0.052861
  C      2.789389    -5.005738    -0.045501
  C      4.038967    -4.552715    -0.276599
  C      3.931918    -3.110662    -0.281136
  C      5.026900    -2.300207    -0.383689
  C      5.261706    -0.911177    -0.288768
  C      6.473577    -0.271421    -0.348525
  C      6.230857     1.089396    -0.142425
  C      4.865684     1.224439     0.025884
  C      4.001456     2.364798     0.226823
  N      1.796831     3.383221     0.323164
  N     -2.631141     2.705675    -0.020830
  O     -4.275215     0.002409    -0.087438
  N     -1.788834    -3.358987     0.382958
  N      2.623692    -2.706451    -0.085333
  O      4.276890     0.004798    -0.060724
  H      2.058874     0.119181     0.238762
  H     -0.465381     1.002484     0.268021
  H     -2.457658     6.027439     0.142895
  H     -4.962131     5.123625    -0.230712
  H     -7.371695     0.728577    -0.842870
  H     -6.875113    -1.923014    -0.545886
  H      2.458016    -6.029843     0.041103
  H      4.947244    -5.117368    -0.408921
  H      7.424483    -0.748948    -0.514415
  H      6.949534     1.882682    -0.116189
  H      0.408538    -1.222198    -0.810171
  H     -2.112801    -0.333681    -0.826469
  H      2.193473     4.315344     0.326676
  H     -0.180469     4.991492     0.299958
  F     -6.190388     2.955986    -0.560164
  N     -4.652664    -3.561170     0.582274
  O     -3.968598    -4.519988     0.961594
  O     -5.870597    -3.615371     0.547705
  H      0.222029    -4.937757     0.641231
  F      6.189374    -2.946738    -0.586098
  N      4.645429     3.640832     0.318373
  O      3.957213     4.668243     0.379361
  O      5.863597     3.692449     0.346003
  H     -2.166749    -4.216671     0.765864
58
id_28_30_maxcontrast_2_NH_O_CH_CH_CCN SCF Done: -1708.59697502 A.U.
  C     -2.323413     2.521920    -0.135637
  C     -1.471819     1.367442    -0.386005
  C     -0.189536     1.779686    -0.384073
  C     -0.153282     3.208656    -0.127408
  C      0.875168     4.070506     0.000132
  C      2.290498     3.792168    -0.015619
  N      2.859012     2.606483    -0.018405
  C      4.226648     2.856070    -0.011387
  C      5.247798     1.957983     0.014011
  C      5.310648     0.546676     0.035083
  C      6.435819    -0.242227     0.032564
  C      6.010280    -1.579335     0.039493
  C      4.637472    -1.539509     0.047934
  C      3.690022    -2.621076     0.026289
  C      2.323415    -2.521922     0.135685
  C      1.471818    -1.367436     0.386011
  C      0.189535    -1.779682     0.384066
  C      0.153283    -3.208655     0.127436
  C     -0.875172    -4.070497    -0.000124
  C     -2.290497    -3.792155     0.015585
  N     -2.859008    -2.606452     0.018373
  C     -4.226580    -2.855987     0.011307
  C     -5.247843    -1.958000    -0.014105
  C     -5.310620    -0.546673    -0.035138
  C     -6.435824     0.242201    -0.032600
  C     -6.010283     1.579318    -0.039476
  C     -4.637476     1.539491    -0.047907
  C     -3.690017     2.621050    -0.026219
  C      3.264528     4.879408    -0.005428
  C      4.472939     4.290714    -0.009034
  C     -3.264537    -4.879377     0.005343
  C     -4.472940    -4.290657     0.008920
  H     -1.855775     0.374124    -0.554288
  H      0.703562     1.203392    -0.557129
  H      3.030779     5.933807    -0.000944
  H      5.447407     4.756395    -0.005170
  H      7.450683     0.122349     0.023509
  H      6.614315    -2.471253     0.037000
  H      1.855764    -0.374112     0.554275
  H     -0.703562    -1.203377     0.557096
  H     -3.030771    -5.933770     0.000849
  H     -5.447418    -4.756317     0.005019
  H     -7.450680    -0.122393    -0.023568
  H     -6.614296     2.471250    -0.036954
  C      4.227221    -3.925085    -0.153009
  N      4.610037    -5.001486    -0.296821
  C     -4.227226     3.925049     0.153138
  N     -4.610027     5.001449     0.296997
  N      1.486835    -3.592802     0.022448
  N     -1.486833     3.592797    -0.022378
  H      1.798342    -4.524904    -0.201889
  H     -1.798342     4.524898     0.201961
  H     -0.621124    -5.115910    -0.145744
  H      0.621102     5.115913     0.145768
  H      6.239315     2.399188     0.016442
  H     -6.239403    -2.399272    -0.016577
  O      4.204421    -0.260876     0.046903
  O     -4.204441     0.260838    -0.046920
56
id_28_30_maxcontrast_2_NH_O_CH_CH_CH SCF Done: -1524.14567925 A.U.
  C      0.831847    -3.002941     0.152270
  C      2.103691    -3.607176    -0.017689
  C      3.329844    -3.016913    -0.050119
  N      3.579898    -1.653493     0.044484
  C      4.885722    -1.529025    -0.010310
  C      5.638144    -0.301170     0.049575
  C      5.228658     0.980981     0.055525
  C      6.056326     2.164236     0.150618
  C      5.250249     3.236305     0.134352
  C      3.892806     2.761619     0.018721
  C      2.748765     3.466799    -0.036965
  C      1.422608     2.940043    -0.175138
  C      0.954936     1.662446    -0.482960
  C     -0.440240     1.704643    -0.469925
  C     -0.831826     3.002888    -0.152502
  C     -2.103676     3.607207     0.016947
  C     -3.329851     3.016969     0.049520
  N     -3.579923     1.653553    -0.044554
  C     -4.885752     1.529103     0.010254
  C     -5.638147     0.301211    -0.049255
  C     -5.228645    -0.980935    -0.055162
  C     -6.056350    -2.164181    -0.150121
  C     -5.250295    -3.236263    -0.134000
  C     -3.892814    -2.761605    -0.018559
  C     -2.748794    -3.466820     0.037077
  C     -1.422587    -2.940117     0.175286
  C     -0.954876    -1.662785     0.484075
  C      0.440312    -1.704974     0.470835
  C      4.580539    -3.746950    -0.177707
  C      5.557689    -2.821669    -0.142797
  C     -4.580548     3.747095     0.176675
  C     -5.557710     2.821805     0.142153
  N     -0.327711    -3.736477    -0.000307
  N      0.327702     3.736567    -0.000437
  O     -3.924841    -1.389898     0.029225
  O      3.924861     1.389924    -0.029045
  H     -1.587029    -0.816619     0.695417
  H      1.132632    -0.906879     0.674748
  H      2.101155    -4.687335    -0.143379
  H      4.675581    -4.819118    -0.270299
  H      6.625481    -2.972638    -0.207937
  H      6.714220    -0.421721     0.096235
  H      7.132070     2.140783     0.228636
  H      5.525016     4.278070     0.192269
  H      2.856826     4.542845     0.038458
  H      1.587114     0.816109    -0.693563
  H     -1.132548     0.906420    -0.673368
  H     -2.101139     4.687427     0.142105
  H     -4.675595     4.819300     0.268833
  H     -6.625502     2.972825     0.207171
  H     -6.714231     0.421735    -0.095803
  H     -2.856868    -4.542864    -0.038364
  H     -7.132104    -2.140718    -0.228010
  H     -5.525100    -4.278019    -0.191913
  H     -0.361436    -4.699795    -0.290025
  H      0.361383     4.699976     0.288989
60
id_28_30_maxcontrast_2_NH_O_CH_CH_CNOO SCF Done: -1933.14297635 A.U.
  C     -2.991406    -1.897744     0.100891
  C     -1.937623    -0.912599     0.354688
  C     -0.752202    -1.556529     0.356906
  C     -0.986974    -2.960007     0.103415
  C     -0.173130    -4.028928    -0.001231
  C      1.263897    -4.112384     0.045204
  C      1.923061    -5.408537     0.064910
  C      3.243579    -5.147102     0.081206
  C      3.369838    -3.700856     0.061177
  C      4.596379    -3.102715     0.015425
  C      5.054164    -1.775148    -0.041200
  C      6.359342    -1.355541    -0.144880
  C      6.355514     0.041785    -0.176591
  C      5.032448     0.426172    -0.080483
  C      4.375522     1.712112    -0.021443
  C      2.991407     1.897763    -0.100813
  C      1.937652     0.912654    -0.354869
  C      0.752237     1.556597    -0.357203
  C      0.986994     2.960043    -0.103506
  C      0.173132     4.028954     0.001071
  C     -1.263908     4.112382    -0.045541
  C     -1.923047     5.408564    -0.065382
  C     -3.243559     5.147147    -0.081887
  C     -3.369851     3.700907    -0.061806
  C     -4.596352     3.102716    -0.016135
  C     -5.054096     1.775128     0.040710
  C     -6.359301     1.355599     0.144317
  C     -6.355529    -0.041723     0.176557
  C     -5.032495    -0.426218     0.080605
  C     -4.375526    -1.712121     0.021815
  N     -2.368036    -3.082975    -0.026741
  N      2.117480    -3.107214     0.046097
  O      4.243742    -0.673969    -0.003512
  N      2.368034     3.082990     0.026808
  N     -2.117461     3.107253    -0.046624
  O     -4.243681     0.673960     0.003362
  H     -2.115477     0.138440     0.509050
  H      0.228940    -1.148424     0.532444
  H      1.427178    -6.367819     0.067766
  H      4.066955    -5.845737     0.097273
  H      7.219633    -2.004182    -0.195446
  H      7.196994     0.699970    -0.252593
  H     -1.427128     6.367828    -0.068112
  H     -4.066936     5.845778    -0.098073
  H     -7.219550     2.004307     0.194729
  H     -7.197027    -0.699875     0.252668
  H     -0.228889     1.148522    -0.532909
  H      2.115513    -0.138381    -0.509256
  H     -2.903463    -3.922357    -0.212236
  H     -0.666754    -4.984927    -0.148778
  H      5.428460    -3.799892     0.010112
  N      5.220793     2.856006     0.139704
  O      4.709933     3.972951     0.297456
  O      6.431474     2.709418     0.116048
  H      0.666710     4.984960     0.148716
  H     -5.428479     3.799842    -0.011052
  N     -5.220859    -2.856134    -0.138533
  O     -4.710052    -3.972993    -0.296915
  O     -6.431519    -2.709634    -0.113572
  H      2.903492     3.922370     0.212231
64
id_28_30_maxcontrast_2_NH_O_CH_CNHH_CNOO SCF Done: -2043.86002998 A.U.
  C     -2.322915     2.394077    -0.240225
  C     -1.494694     1.202961    -0.096059
  C     -0.208579     1.558564    -0.300594
  C     -0.164950     2.965627    -0.620344
  C      0.854164     3.809615    -0.878503
  C      2.273891     3.593014    -0.778435
  C      3.223844     4.578122    -1.230995
  C      4.449229     4.093216    -0.909379
  C      4.211740     2.827073    -0.266241
  C      5.202645     2.049999     0.325327
  C      5.091504     0.683008     0.769955
  C      5.870365     0.006395     1.671449
  C      5.459747    -1.340460     1.629444
  C      4.459786    -1.410913     0.704187
  C      3.689105    -2.515862     0.165721
  C      2.305116    -2.499336     0.116285
  C      1.429640    -1.524285     0.753177
  C      0.153659    -1.897690     0.532417
  C      0.155402    -3.095520    -0.275466
  C     -0.849637    -3.829764    -0.791409
  C     -2.270036    -3.621613    -0.692913
  C     -3.210239    -4.585719    -1.197272
  C     -4.443510    -4.098809    -0.901144
  C     -4.217562    -2.843262    -0.239539
  C     -5.232895    -2.036343     0.273899
  C     -5.145924    -0.654856     0.651353
  C     -5.969658     0.061248     1.479261
  C     -5.565860     1.403638     1.404410
  C     -4.508955     1.441105     0.529169
  C     -3.684472     2.526302     0.038536
  N     -1.497924     3.387247    -0.615818
  N      2.867637     2.548101    -0.217848
  O      4.222739    -0.176438     0.184458
  N      1.504958    -3.404437    -0.474674
  N     -2.875878    -2.577219    -0.137038
  O     -4.245614     0.190438     0.075091
  H     -1.890817     0.221617     0.104387
  H      0.671395     0.938240    -0.267612
  H      2.988801     5.500227    -1.742094
  H      5.403803     4.541993    -1.142181
  H      6.624177     0.438019     2.310310
  H      5.854058    -2.171958     2.186922
  H     -2.965575    -5.499505    -1.718555
  H     -5.394268    -4.531461    -1.175697
  H     -6.753987    -0.344501     2.098130
  H     -5.987683     2.250287     1.911810
  H     -0.753812    -1.436857     0.882831
  H      1.782933    -0.672611     1.311745
  H     -1.851902     4.330091    -0.717127
  H      0.575507     4.818707    -1.169012
  N      6.425019     2.587622     0.549489
  H      7.231725     1.992396     0.626988
  H      6.574048     3.569230     0.392580
  N      4.416607    -3.635295    -0.320901
  O      3.798177    -4.531684    -0.910672
  O      5.622592    -3.687488    -0.131644
  H     -0.561497    -4.710705    -1.357585
  N     -6.459911    -2.575523     0.471337
  H     -7.276831    -1.989583     0.480834
  H     -6.587035    -3.568293     0.378200
  N     -4.290804     3.812484    -0.012104
  O     -3.638168     4.767460    -0.457381
  O     -5.441146     3.948290     0.379185
  H      1.900710    -4.198016    -0.960698
64
id_28_30_maxcontrast_2_NH_O_CH_CNOO_CNOO SCF Done: -2342.10423352 A.U.
  C     -2.064804     2.688163    -0.459027
  C     -1.415038     1.397187    -0.206438
  C     -0.081792     1.586050    -0.239209
  C      0.182539     2.982787    -0.518850
  C      1.315434     3.711694    -0.569628
  C      2.675352     3.324915    -0.292090
  C      3.721333     4.343357    -0.208049
  C      4.847632     3.700452     0.130312
  C      4.482147     2.288240     0.225441
  C      5.349100     1.292563     0.547964
  C      5.260588    -0.125450     0.576468
  C      6.206642    -1.053076     0.939788
  C      5.677158    -2.315928     0.635963
  C      4.432283    -2.098522     0.106589
  C      3.413231    -2.983242    -0.417050
  C      2.057771    -2.746128    -0.292046
  C      1.410510    -1.686997     0.483581
  C      0.080562    -1.871452     0.421775
  C     -0.187100    -3.038735    -0.399398
  C     -1.331778    -3.680264    -0.695108
  C     -2.674836    -3.322696    -0.305388
  C     -3.707710    -4.342793    -0.161645
  C     -4.808300    -3.703592     0.265774
  C     -4.449356    -2.290835     0.317538
  C     -5.343418    -1.291081     0.542423
  C     -5.301523     0.119822     0.441061
  C     -6.300345     1.035473     0.664204
  C     -5.779676     2.296859     0.359844
  C     -4.475012     2.098259    -0.036193
  C     -3.419962     3.005738    -0.435045
  N     -1.066703     3.566781    -0.690433
  N      3.127724     2.118272    -0.043297
  O      4.169434    -0.765774     0.073420
  N      1.061577    -3.498971    -0.805210
  N     -3.113979    -2.116523    -0.027888
  O     -4.182032     0.774768     0.015041
  H     -1.949552     0.473146    -0.056873
  H      0.702026     0.860209    -0.107521
  H      3.586592     5.400379    -0.382625
  H      5.831692     4.114765     0.274072
  H      7.166335    -0.840866     1.380211
  H      6.143905    -3.273753     0.769158
  H     -3.580227    -5.399387    -0.343195
  H     -5.771979    -4.126066     0.500754
  H     -7.304385     0.815463     0.986058
  H     -6.290135     3.237826     0.407034
  H     -0.696176    -1.299940     0.902091
  H      1.947849    -0.917264     1.011458
  H     -1.274131     4.544269    -0.851757
  H      1.191621     4.766993    -0.791185
  N      6.716387     1.743898     0.921499
  O      7.041149     1.578177     2.077516
  O      7.403262     2.231450     0.052932
  N      3.866928    -4.192011    -1.043923
  O      3.041756    -4.903770    -1.623922
  O      5.047721    -4.480135    -0.978287
  H     -1.245089    -4.616499    -1.237541
  N     -6.700830    -1.763030     0.937634
  O     -6.800394    -2.289990     2.022775
  O     -7.600678    -1.587376     0.145797
  N     -3.824667     4.356998    -0.722871
  O     -2.962640     5.204075    -0.978504
  O     -5.010416     4.631875    -0.721666
  H      1.269506    -4.318167    -1.360888
62
id_28_30_maxcontrast_2_NH_O_CH_COH_CNHH SCF Done: -1785.27455987 A.U.
  C     -1.726293    -2.802179    -0.277895
  C     -1.162900    -1.551466    -0.582137
  C      0.219101    -1.688052    -0.544882
  C      0.522292    -3.015253    -0.218877
  C      1.721685    -3.698063     0.022127
  C      3.011613    -3.229893     0.073628
  C      4.149339    -4.063714     0.372618
  C      5.231228    -3.248877     0.355694
  C      4.717354    -1.927109     0.040192
  C      5.597325    -0.781299    -0.100290
  C      5.312689     0.537928    -0.094108
  C      6.238810     1.627600    -0.232695
  C      5.545461     2.775045    -0.130858
  C      4.160682     2.425536     0.058068
  C      3.087426     3.252477     0.130975
  C      1.726325     2.802218     0.277921
  C      1.162979     1.551499     0.582181
  C     -0.219041     1.688107     0.545205
  C     -0.522273     3.015309     0.219298
  C     -1.721708     3.698148    -0.021432
  C     -3.011615     3.229933    -0.073067
  C     -4.149327     4.063770    -0.372062
  C     -5.231194     3.248880    -0.355413
  C     -4.717320     1.927102    -0.040073
  C     -5.597350     0.781237     0.100170
  C     -5.312751    -0.537986     0.093648
  C     -6.238879    -1.627672     0.232138
  C     -5.545504    -2.775103     0.130338
  C     -4.160718    -2.425592    -0.058488
  C     -3.087416    -3.252480    -0.131242
  N     -0.697092    -3.665285    -0.089858
  N      3.410457    -1.921131    -0.122716
  O      4.052895     1.065392     0.097384
  N      0.697097     3.665384     0.090205
  N     -3.410434     1.921101     0.122922
  O     -4.052958    -1.065428    -0.097826
  H     -1.732010    -0.661132    -0.790150
  H      0.966192    -0.934449    -0.728701
  H      4.118448    -5.122481     0.585508
  H      6.252774    -3.507913     0.589975
  H      7.296480     1.492343    -0.386600
  H      5.897682     3.790717    -0.181425
  H     -4.118429     5.122555    -0.584858
  H     -6.252716     3.507923    -0.589785
  H     -7.296582    -1.492480     0.385870
  H     -5.897738    -3.790768     0.180955
  H     -0.966069     0.934486     0.729221
  H      1.732098     0.661185     0.790241
  H     -0.815263    -4.622611     0.195539
  H      1.617565    -4.761685     0.225917
  O      6.939696    -1.068106    -0.202525
  H      7.035840    -1.897689    -0.678951
  N      3.362831     4.648795    -0.007225
  H      3.131502     5.030532    -0.915835
  H      2.965493     5.217481     0.728815
  H     -1.617645     4.761837    -0.224908
  O     -6.939707     1.068086     0.202325
  H     -7.035832     1.897701     0.678700
  N     -3.362796    -4.648815     0.006927
  H     -2.965746    -5.217469    -0.729289
  H     -3.131209    -5.030623     0.915441
  H      0.815213     4.622351    -0.196422
62
id_28_30_maxcontrast_2_NH_O_CH_COH_CNOO SCF Done: -2083.59654291 A.U.
  C      2.539063     2.348311     0.045484
  C      1.704014     1.199697     0.385945
  C      0.415800     1.608108     0.398871
  C      0.371258     3.011262     0.069864
  C     -0.624788     3.916083    -0.008380
  C     -2.050609     3.770437     0.112292
  C     -2.885416     4.925162     0.318887
  C     -4.159348     4.465028     0.353233
  C     -4.067339     3.042038     0.142850
  C     -5.186347     2.234054    -0.021709
  C     -5.324022     0.831713    -0.160023
  C     -6.477386     0.145980    -0.454581
  C     -6.166022    -1.213857    -0.439076
  C     -4.822962    -1.302551    -0.129916
  C     -3.934852    -2.425832     0.048431
  C     -2.539046    -2.348306    -0.045244
  C     -1.704072    -1.199679    -0.385848
  C     -0.415856    -1.608079    -0.399045
  C     -0.371244    -3.011263    -0.070179
  C      0.624808    -3.916116     0.007630
  C      2.050605    -3.770417    -0.113253
  C      2.885414    -4.925035    -0.320434
  C      4.159338    -4.464857    -0.354718
  C      4.067311    -3.041968    -0.143670
  C      5.186313    -2.234056     0.021295
  C      5.323943    -0.831765     0.160187
  C      6.477228    -0.146151     0.455327
  C      6.165872     1.213697     0.440213
  C      4.822931     1.302513     0.130616
  C      3.934898     2.425851    -0.047714
  N      1.701156     3.381777    -0.131228
  N     -2.756321     2.649842     0.017661
  O     -4.307763    -0.060022     0.035997
  N     -1.701099    -3.381796     0.131154
  N      2.756303    -2.649863    -0.018174
  O      4.307758     0.060019    -0.035862
  H      2.083697     0.210995     0.586444
  H     -0.460308     1.028688     0.636490
  H     -2.544244     5.941764     0.446049
  H     -5.042416     5.059106     0.545289
  H     -7.432258     0.599889    -0.658238
  H     -6.822591    -2.041252    -0.620027
  H      2.544250    -5.941585    -0.448033
  H      5.042393    -5.058823    -0.547172
  H      7.432023    -0.600151     0.659142
  H      6.822378     2.041043     0.621632
  H      0.460194    -1.028633    -0.636822
  H     -2.083800    -0.210971    -0.586232
  H      2.065842     4.295992    -0.370910
  H     -0.307002     4.940977    -0.179811
  O     -6.398771     2.817498    -0.073546
  H     -6.292223     3.767620    -0.181348
  N     -4.548006    -3.694110     0.279700
  O     -3.832989    -4.679746     0.510792
  O     -5.765111    -3.785302     0.252118
  H      0.307055    -4.941052     0.178873
  O      6.398724    -2.817520     0.073040
  H      6.292148    -3.767662     0.180658
  N      4.548145     3.694128    -0.278677
  O      3.833212     4.679805    -0.509890
  O      5.765242     3.785295    -0.250657
  H     -2.065700    -4.295992     0.371029
64
id_28_30_maxcontrast_2_NH_O_CNHH_CCN_CCN SCF Done: -2003.76404365 A.U.
  C     -1.341195     2.815738     0.157552
  C     -0.842789     1.593766     0.592604
  C      0.556835     1.695770     0.617398
  C      0.899689     2.972602     0.198950
  C      2.143844     3.680354     0.094489
  C      3.406031     3.098025     0.032062
  C      4.648320     3.818362     0.074696
  C      5.626290     2.881115     0.009653
  C      4.946833     1.612483    -0.061416
  C      5.674162     0.354908    -0.088231
  C      5.231955    -0.928351    -0.071607
  C      6.027538    -2.125968     0.016168
  C      5.190130    -3.172472     0.085055
  C      3.852262    -2.649776     0.012322
  C      2.680680    -3.338677     0.018984
  C      1.341219    -2.815751    -0.157264
  C      0.842867    -1.593813    -0.592472
  C     -0.556752    -1.695849    -0.617494
  C     -0.899661    -2.972659    -0.199023
  C     -2.143845    -3.680389    -0.094719
  C     -3.406032    -3.098002    -0.032606
  C     -4.648308    -3.818323    -0.075831
  C     -5.626290    -2.881080    -0.010811
  C     -4.946842    -1.612484     0.060890
  C     -5.674163    -0.354908     0.088029
  C     -5.231946     0.928352     0.071743
  C     -6.027534     2.125989    -0.015729
  C     -5.190127     3.172510    -0.084404
  C     -3.852257     2.649794    -0.011840
  C     -2.680672     3.338688    -0.018466
  N     -0.277875     3.639363    -0.061457
  N      3.630266     1.743877    -0.053813
  O      3.909118    -1.294840    -0.086343
  N      0.277875    -3.639356     0.061674
  N     -3.630268    -1.743889     0.053630
  O     -3.909111     1.294836     0.086542
  H     -1.441767     0.741466     0.868507
  H      1.267986     0.946654     0.920025
  H      4.797225     4.883527     0.173521
  H      6.693641     3.036422     0.025027
  H      7.105435    -2.132650     0.038175
  H      5.430795    -4.219880     0.170351
  H     -4.797164    -4.883443    -0.175181
  H     -6.693638    -3.036361    -0.026621
  H     -7.105432     2.132673    -0.037699
  H     -5.430788     4.219939    -0.169436
  H     -1.267835    -0.946714    -0.920232
  H      1.441868    -0.741512    -0.868319
  H     -0.342686     4.523928    -0.542437
  N      2.023505     5.037142     0.015054
  H      2.861973     5.583215    -0.088306
  H      1.279970     5.484886     0.527086
  C      7.103653     0.472740    -0.088851
  N      8.249332     0.561685    -0.091405
  C      2.772790    -4.750411     0.197725
  N      2.776244    -5.890646     0.353241
  N     -2.023616    -5.037190    -0.015168
  H     -1.280061    -5.485109    -0.527026
  H     -2.862127    -5.583198     0.088242
  C     -7.103652    -0.472733     0.088620
  N     -8.249331    -0.561681     0.091168
  C     -2.772817     4.750459    -0.196934
  N     -2.776338     5.890723    -0.352231
  H      0.342683    -4.524041     0.542426
66
id_28_30_maxcontrast_2_NH_O_CNHH_CCN_CNHH SCF Done: -1930.00270799 A.U.
  C     -1.264231    -2.898361    -0.154539
  C     -0.831459    -1.667721    -0.634657
  C      0.573430    -1.684718    -0.650968
  C      0.988169    -2.922055    -0.184659
  C      2.268994    -3.565335    -0.036297
  C      3.492320    -2.941960     0.002589
  C      4.769025    -3.619298    -0.011383
  C      5.707841    -2.650079     0.005469
  C      4.981455    -1.392467     0.027537
  C      5.680596    -0.116050     0.028644
  C      5.184852     1.154650     0.013351
  C      5.945282     2.380094    -0.000746
  C      5.069497     3.399060    -0.016141
  C      3.750703     2.839988    -0.009509
  C      2.566843     3.494937    -0.030009
  C      1.264219     2.898360     0.154930
  C      0.831416     1.667738     0.635042
  C     -0.573484     1.684723     0.651249
  C     -0.988190     2.922023     0.184843
  C     -2.269010     3.565330     0.036271
  C     -3.492311     2.941969    -0.002951
  C     -4.769026     3.619289     0.010635
  C     -5.707833     2.650073    -0.006356
  C     -4.981420     1.392449    -0.028071
  C     -5.680590     0.116036    -0.029074
  C     -5.184854    -1.154660    -0.013425
  C     -5.945285    -2.380107     0.000927
  C     -5.069500    -3.399063     0.016674
  C     -3.750703    -2.839987     0.009973
  C     -2.566834    -3.494913     0.030610
  N     -0.146271    -3.650163     0.093003
  N      3.678870    -1.567222     0.029635
  O      3.862663     1.463317     0.012756
  N      0.146264     3.650120    -0.092799
  N     -3.678849     1.567205    -0.029882
  O     -3.862669    -1.463324    -0.012643
  H     -1.477899    -0.860016    -0.938110
  H      1.240150    -0.902797    -0.972806
  H      4.954004    -4.682066    -0.065295
  H      6.780536    -2.764116    -0.009863
  H      7.022049     2.421131     0.015011
  H      5.271689     4.456890    -0.002618
  H     -4.954007     4.682070     0.064285
  H     -6.780533     2.764095     0.008692
  H     -7.022051    -2.421143    -0.014888
  H     -5.271660    -4.456902     0.003440
  H     -1.240213     0.902804     0.973073
  H      1.477849     0.860060     0.938582
  H     -0.133060    -4.479117     0.664985
  N      2.179476    -4.942950     0.118806
  H      3.055381    -5.419789     0.261136
  H      1.586604    -5.411643    -0.551689
  C      7.107920    -0.188807     0.028343
  N      8.257255    -0.244268     0.028128
  N      2.639801     4.893160    -0.217355
  H      2.886416     5.210810    -1.141996
  H      1.899002     5.430350     0.202524
  N     -2.179436     4.942961    -0.118704
  H     -1.586695     5.411580     0.551964
  H     -3.055294     5.419859    -0.261153
  C     -7.107914     0.188807    -0.028984
  N     -8.257248     0.244278    -0.028940
  N     -2.639762    -4.893080     0.218311
  H     -1.899199    -5.430462    -0.201732
  H     -2.886267    -5.210562     1.143031
  H      0.133031     4.479072    -0.664784
66
id_28_30_maxcontrast_2_NH_O_CNHH_CCN_CNOO SCF Done: -2228.30251952 A.U.
  C      1.837411     2.553087     0.324632
  C      1.342237     1.383879    -0.264951
  C      0.050921     1.657261    -0.713393
  C     -0.241756     2.976691    -0.402989
  C     -1.356860     3.791320    -0.740587
  C     -2.660911     3.313333    -1.005961
  C     -3.693215     4.085071    -1.629195
  C     -4.820756     3.325719    -1.553375
  C     -4.432173     2.117671    -0.884600
  C     -5.389676     1.120272    -0.472156
  C     -5.226470    -0.112603     0.086051
  C     -6.220355    -0.975509     0.637307
  C     -5.604538    -2.076001     1.118288
  C     -4.206164    -1.937750     0.817846
  C     -3.133392    -2.797901     0.939153
  C     -1.837448    -2.553197     0.324675
  C     -1.342281    -1.383958    -0.264848
  C     -0.050938    -1.657278    -0.713237
  C      0.241764    -2.976713    -0.402870
  C      1.356880    -3.791264    -0.740491
  C      2.660910    -3.313197    -1.005936
  C      3.693061    -4.084787    -1.629610
  C      4.820657    -3.325512    -1.553690
  C      4.432203    -2.117618    -0.884592
  C      5.389745    -1.120316    -0.471986
  C      5.226508     0.112588     0.086128
  C      6.220339     0.975470     0.637514
  C      5.604498     2.076002     1.118367
  C      4.206157     1.937774     0.817786
  C      3.133330     2.797851     0.939122
  N      0.871691     3.503190     0.212977
  N     -3.129508     2.107953    -0.579626
  O     -4.011891    -0.735748     0.223446
  N     -0.871752    -3.503318     0.212948
  N      3.129558    -2.107944    -0.579429
  O      4.011914     0.735781     0.223335
  H      1.871324     0.450657    -0.332305
  H     -0.614941     1.005235    -1.248023
  H     -3.595551     5.047200    -2.110340
  H     -5.806540     3.567220    -1.919257
  H     -7.274707    -0.750169     0.662560
  H     -6.044829    -2.920458     1.611145
  H      3.595198    -5.046773    -2.110998
  H      5.806397    -3.566932    -1.919752
  H      7.274679     0.750083     0.662907
  H      6.044771     2.920460     1.611238
  H      0.614916    -1.005099    -1.247717
  H     -1.871530    -0.450840    -0.332239
  H      0.964405     4.387863     0.692834
  N     -1.142112     5.120640    -0.781890
  H     -1.916798     5.752736    -0.891486
  H     -0.211849     5.490377    -0.885244
  C     -6.767306     1.500105    -0.618759
  N     -7.870998     1.794117    -0.740823
  N     -3.369910    -4.041902     1.628177
  O     -2.523454    -4.934336     1.543169
  O     -4.385309    -4.181747     2.286250
  N      1.142271    -5.120611    -0.781882
  H      1.917066    -5.752569    -0.891567
  H      0.212070    -5.490455    -0.885464
  C      6.767355    -1.500308    -0.618327
  N      7.871030    -1.794466    -0.740197
  N      3.369907     4.041921     1.627990
  O      2.523863     4.934700     1.542239
  O      4.384943     4.181496     2.286680
  H     -0.964266    -4.387834     0.693127
62
id_28_30_maxcontrast_2_NH_O_CNHH_CH_CCN SCF Done: -1819.32235789 A.U.
  C     -1.689079    -2.725472     0.157394
  C     -1.043703    -1.555228     0.547903
  C      0.332624    -1.815791     0.552618
  C      0.522792    -3.136561     0.167423
  C      1.677819    -3.968475     0.064204
  C      2.999711    -3.512853     0.004366
  N      3.342886    -2.191035    -0.079475
  C      4.671960    -2.171096    -0.076494
  C      5.513335    -1.009051    -0.095896
  C      5.259320     0.311323    -0.087727
  C      6.216538     1.377291     0.000018
  C      5.550337     2.544259     0.060681
  C      4.149614     2.226576    -0.011472
  C      3.084481     3.080475    -0.000100
  C      1.689078     2.725471    -0.157388
  C      1.043702     1.555223    -0.547884
  C     -0.332624     1.815787    -0.552608
  C     -0.522793     3.136559    -0.167419
  C     -1.677819     3.968474    -0.064208
  C     -2.999711     3.512854    -0.004369
  N     -3.342887     2.191037     0.079491
  C     -4.671961     2.171097     0.076495
  C     -5.513336     1.009052     0.095891
  C     -5.259320    -0.311321     0.087725
  C     -6.216538    -1.377290    -0.000023
  C     -5.550337    -2.544258    -0.060686
  C     -4.149614    -2.226575     0.011473
  C     -3.084481    -3.080474     0.000100
  C      4.168477    -4.345142     0.056326
  C      5.228085    -3.495026    -0.000405
  C     -4.168477     4.345143    -0.056337
  C     -5.228085     3.495027     0.000404
  H     -1.536255    -0.632636     0.806434
  H      1.131661    -1.145872     0.819897
  H      4.217078    -5.419916     0.155201
  H      6.278734    -3.745203     0.022785
  H      7.284429     1.224341     0.026393
  H      5.944568     3.544137     0.142028
  H      1.536255     0.632628    -0.806407
  H     -1.131660     1.145866    -0.819885
  H     -4.217078     5.419916    -0.155224
  H     -6.278734     3.745205    -0.022789
  H     -7.284429    -1.224340    -0.026401
  H     -5.944568    -3.544135    -0.142035
  C      3.362916     4.464686     0.169028
  N      3.518560     5.596427     0.316929
  C     -3.362916    -4.464684    -0.169035
  N     -3.518560    -5.596425    -0.316937
  N      1.429603    -5.306657    -0.013735
  H      2.212797    -5.930934    -0.104791
  H      0.633675    -5.680067     0.478051
  N     -1.429600     5.306656     0.013727
  H     -0.633664     5.680061    -0.478050
  H     -2.212793     5.930936     0.104770
  N      0.733791     3.671841     0.051700
  N     -0.733792    -3.671843    -0.051697
  H      0.915322     4.548572     0.516390
  H     -0.915325    -4.548571    -0.516389
  O      3.998999     0.887920    -0.106682
  O     -3.998999    -0.887919     0.106684
  H      6.575327    -1.230842    -0.077779
  H     -6.575328     1.230842     0.077770
66
id_28_30_maxcontrast_2_NH_O_CNHH_COH_CNHH SCF Done: -1895.98986384 A.U.
  C      1.259927     2.961310    -0.261947
  C      0.802808     1.689285    -0.629782
  C     -0.592888     1.717507    -0.620003
  C     -1.000545     3.000483    -0.259094
  C     -2.260672     3.625405    -0.086294
  C     -3.496971     2.974905     0.031887
  C     -4.755324     3.621215     0.240729
  C     -5.683782     2.623926     0.297005
  C     -4.955409     1.401184     0.095582
  C     -5.626087     0.120016    -0.008508
  C     -5.144088    -1.141268    -0.028796
  C     -5.906912    -2.342460    -0.199312
  C     -5.057232    -3.384079    -0.162581
  C     -3.734259    -2.849575     0.026860
  C     -2.563087    -3.538112     0.058770
  C     -1.259892    -2.961361     0.261796
  C     -0.802710    -1.689508     0.630189
  C      0.592968    -1.717737     0.620200
  C      1.000566    -3.000564     0.258640
  C      2.260676    -3.625418     0.085515
  C      3.496987    -2.974876    -0.032404
  C      4.755377    -3.621109    -0.241291
  C      5.683826    -2.623796    -0.297163
  C      4.955429    -1.401125    -0.095398
  C      5.626075    -0.119994     0.009169
  C      5.144068     1.141287     0.029487
  C      5.906830     2.342478     0.200239
  C      5.057164     3.384099     0.163206
  C      3.734245     2.849584    -0.026598
  C      2.563075     3.538114    -0.058864
  N      0.159513     3.744388    -0.083060
  N     -3.654481     1.616086    -0.046172
  O     -3.814035    -1.492835     0.125888
  N     -0.159516    -3.744332     0.082345
  N      3.654482    -1.616084     0.046124
  O      3.814050     1.492849    -0.125568
  H      1.439116     0.852791    -0.866217
  H     -1.274228     0.917307    -0.856130
  H     -4.957676     4.675916     0.360574
  H     -6.736511     2.735765     0.510382
  H     -6.975841    -2.351840    -0.332420
  H     -5.262635    -4.435999    -0.255311
  H      4.957744    -4.675777    -0.361414
  H      6.736593    -2.735548    -0.510403
  H      6.975714     2.351850     0.333715
  H      5.262518     4.436023     0.255990
  H      1.274403    -0.917705     0.856625
  H     -1.439007    -0.853131     0.867069
  H      0.196687     4.613870     0.422625
  N     -2.216957     4.994653     0.043929
  H     -3.102192     5.467236     0.116849
  H     -1.551198     5.475295    -0.540722
  O     -6.997825     0.183054    -0.091332
  H     -7.230673     1.000689    -0.540439
  N     -2.674557    -4.948517    -0.157734
  H     -2.431058    -5.249691    -1.093178
  H     -2.190986    -5.506322     0.533240
  N      2.216956    -4.994588    -0.045251
  H      1.551217    -5.475463     0.539212
  H      3.102161    -5.467149    -0.118524
  O      6.997782    -0.183051     0.092430
  H      7.230489    -1.000846     0.541316
  N      2.674543     4.948580     0.157421
  H      2.191231     5.506190    -0.533910
  H      2.430334     5.249887     1.092650
  H     -0.196809    -4.613683    -0.423555
66
id_28_30_maxcontrast_2_NH_O_CNOO_CCN_CNHH SCF Done: -2228.29871690 A.U.
  C     -0.695598    -3.096615     0.044831
  C     -0.314260    -2.006469    -0.788500
  C      1.021792    -1.790829    -0.626289
  C      1.510950    -2.734847     0.338183
  C      2.831250    -2.912599     0.816520
  C      3.935374    -2.120254     0.359287
  C      5.325059    -2.620541     0.206338
  C      6.010511    -1.632357    -0.369038
  C      5.069012    -0.511448    -0.511091
  C      5.438173     0.728367    -0.941930
  C      4.684252     1.962573    -0.953794
  C      5.081006     3.188135    -1.420895
  C      4.053633     4.092917    -1.091601
  C      3.092384     3.366833    -0.446693
  C      1.833192     3.816211     0.102248
  C      0.714262     3.030241     0.229885
  C      0.411019     1.733175    -0.276607
  C     -0.917419     1.495310    -0.084735
  C     -1.482141     2.645896     0.560386
  C     -2.832973     2.898826     0.912618
  C     -3.924544     2.109651     0.430204
  C     -5.288245     2.644894     0.172914
  C     -5.959277     1.664999    -0.430448
  C     -5.039486     0.518078    -0.497362
  C     -5.413046    -0.707793    -0.967094
  C     -4.694757    -1.962726    -0.946748
  C     -5.155121    -3.202788    -1.309083
  C     -4.140996    -4.119580    -0.971382
  C     -3.119909    -3.385054    -0.439483
  C     -1.858114    -3.825572     0.106359
  N      0.461326    -3.494850     0.702891
  N      3.811270    -0.885246    -0.079216
  O      3.466352     2.063361    -0.368146
  N     -0.477594     3.521587     0.750962
  N     -3.809626     0.861390     0.023144
  O     -3.446887    -2.064823    -0.433027
  H     -0.982654    -1.485890    -1.455303
  H      1.648894    -1.061504    -1.104463
  H      5.671911    -3.595911     0.496532
  H      7.050945    -1.615506    -0.653775
  H      6.007094     3.397503    -1.929612
  H      4.006576     5.142383    -1.331922
  H     -5.629835     3.633915     0.419527
  H     -6.976910     1.672519    -0.788400
  H     -6.115972    -3.413087    -1.748093
  H     -4.142535    -5.185900    -1.129197
  H     -1.492148     0.619294    -0.323826
  H      1.137679     1.075187    -0.721240
  H      0.599151    -4.196019     1.423571
  N      3.103853    -3.957089     1.737596
  O      2.192931    -4.743760     2.057824
  O      4.220272    -4.051506     2.226554
  C      6.783038     0.891549    -1.406901
  N      7.852125     1.049687    -1.797721
  N      1.803636     5.138092     0.415723
  H      2.657072     5.627434     0.620235
  H      0.938384     5.613291     0.603598
  N     -3.145046     4.066573     1.661772
  O     -2.269242     4.933702     1.842422
  O     -4.259960     4.186169     2.146132
  C     -6.736706    -0.834149    -1.498677
  N     -7.790334    -0.965830    -1.938561
  N     -1.878490    -5.062627     0.663091
  H     -1.028459    -5.568466     0.845031
  H     -2.746119    -5.470651     0.964312
  H     -0.682528     4.380237     1.252675
66
id_28_30_maxcontrast_2_NH_O_CNOO_CCN_CNOO SCF Done: -2526.55526113 A.U.
  C      1.637318     2.804166     0.301133
  C      1.063684     1.849904    -0.650430
  C     -0.269937     1.947944    -0.592147
  C     -0.612170     2.955333     0.412509
  C     -1.861356     3.417768     0.702330
  C     -3.073571     2.997614     0.000336
  C     -4.085608     3.929963    -0.518176
  C     -4.967083     3.175605    -1.187026
  C     -4.520745     1.793141    -1.027452
  C     -5.229352     0.699853    -1.422380
  C     -4.994661    -0.693031    -1.152777
  C     -5.805952    -1.763900    -1.417639
  C     -5.189229    -2.892917    -0.844543
  C     -4.030681    -2.448456    -0.272571
  C     -2.958226    -3.116102     0.442880
  C     -1.637298    -2.804919     0.300505
  C     -1.063676    -1.852826    -0.653244
  C      0.269937    -1.950821    -0.594852
  C      0.612192    -2.955978     0.412070
  C      1.861393    -3.417586     0.703012
  C      3.073624    -2.997917     0.000669
  C      4.085656    -3.930296    -0.517675
  C      4.967178    -3.176004    -1.186567
  C      4.520883    -1.793523    -1.027128
  C      5.229420    -0.700234    -1.422185
  C      4.994584     0.692644    -1.152896
  C      5.805316     1.763694    -1.418805
  C      5.188672     2.892740    -0.845755
  C      4.030609     2.448158    -0.272811
  C      2.958225     3.116005     0.442575
  N      0.574231     3.388359     0.936600
  N     -3.323891     1.757419    -0.308481
  O     -3.904086    -1.106785    -0.459079
  N     -0.574215    -3.387939     0.937009
  N      3.323967    -1.757697    -0.308224
  O      3.904346     1.106391    -0.458576
  H      1.653392     1.205707    -1.278924
  H     -1.011879     1.406363    -1.152359
  H     -4.094418     4.996798    -0.370468
  H     -5.857704     3.491145    -1.707778
  H     -6.744131    -1.728680    -1.947117
  H     -5.548150    -3.905448    -0.836467
  H      4.094446    -4.997111    -0.369822
  H      5.857819    -3.491614    -1.707242
  H      6.743115     1.728591    -1.948969
  H      5.547323     3.905369    -0.838458
  H      1.011804    -1.410721    -1.156591
  H     -1.653399    -1.210363    -1.283511
  H      0.654310     4.128154     1.622099
  N     -2.042732     4.456871     1.699766
  O     -1.054396     4.962473     2.214934
  O     -3.184615     4.759720     1.988115
  C     -6.437687     0.938366    -2.160899
  N     -7.400465     1.110473    -2.761886
  N     -3.347907    -4.234673     1.294153
  O     -2.509461    -4.705334     2.049388
  O     -4.484652    -4.649429     1.205311
  N      2.042801    -4.455321     1.701807
  O      1.054475    -4.958516     2.219372
  O      3.184664    -4.759639     1.988686
  C      6.437793    -0.938783    -2.160643
  N      7.400574    -1.110939    -2.761605
  N      3.347937     4.235776     1.292296
  O      2.509234     4.708136     2.046196
  O      4.484998     4.649694     1.203710
  H     -0.654209    -4.125821     1.624582
66
id_28_30_maxcontrast_2_NH_O_CNOO_COH_CNHH SCF Done: -2194.30496423 A.U.
  C      0.575158    -3.179282    -0.345083
  C      0.439975    -2.101256     0.598967
  C     -0.875200    -1.826191     0.755394
  C     -1.631144    -2.743922    -0.072067
  C     -3.009751    -2.884202    -0.153021
  C     -3.940194    -1.969871     0.506270
  C     -5.070664    -2.368680     1.347305
  C     -5.636280    -1.229024     1.781047
  C     -4.875597    -0.153125     1.168507
  C     -5.254182     1.142968     1.123472
  C     -4.638454     2.210693     0.356835
  C     -5.261424     3.216637    -0.326010
  C     -4.237858     3.970793    -0.944397
  C     -3.058311     3.387782    -0.577045
  C     -1.701437     3.806271    -0.842936
  C     -0.591851     3.052815    -0.596753
  C     -0.405412     1.663804    -0.271046
  C      0.923386     1.435320    -0.128794
  C      1.626871     2.682289    -0.346668
  C      2.988474     2.955374    -0.204603
  C      3.964267     2.005490     0.317781
  C      5.117566     2.389020     1.135291
  C      5.735012     1.244357     1.471028
  C      4.968448     0.174318     0.855437
  C      5.346261    -1.131852     0.851008
  C      4.669227    -2.287257     0.315147
  C      5.197815    -3.522566     0.070971
  C      4.139850    -4.319511    -0.414924
  C      3.031832    -3.519669    -0.426119
  C      1.672148    -3.850984    -0.793761
  N     -0.725847    -3.513606    -0.715382
  N     -3.816036    -0.674479     0.418870
  O     -3.297178     2.314989     0.217509
  N      0.687374     3.598177    -0.672334
  N      3.871757     0.706874     0.179418
  O      3.347241    -2.276690     0.011397
  H      1.269978    -1.617472     1.085945
  H     -1.324161    -1.075701     1.382942
  H     -5.372028    -3.384232     1.543946
  H     -6.500293    -1.103202     2.413653
  H     -6.326410     3.352054    -0.423822
  H     -4.351810     4.810834    -1.608782
  H      5.396046     3.393186     1.402952
  H      6.605886     1.154604     2.105689
  H      6.223372    -3.804132     0.235163
  H      4.168860    -5.363463    -0.678490
  H      1.429137     0.508458     0.074037
  H     -1.206875     0.945241    -0.189610
  H     -1.080042    -4.239273    -1.328424
  N     -3.572856    -3.953292    -0.881835
  O     -2.826530    -4.731940    -1.507898
  O     -4.789263    -4.089753    -0.887246
  O     -6.428660     1.487751     1.712926
  H     -6.436632     2.436338     1.874604
  N     -1.602491     5.068843    -1.388134
  H     -2.196807     5.794867    -1.022557
  H     -0.707198     5.376364    -1.728271
  N      3.467350     4.254444    -0.516579
  O      2.658510     5.174441    -0.749038
  O      4.674119     4.449512    -0.570986
  O      6.536524    -1.518634     1.375901
  H      7.088186    -0.743754     1.517361
  N      1.572833    -4.992567    -1.560593
  H      0.657615    -5.330381    -1.805540
  H      2.268312    -5.123135    -2.277844
  H      0.970977     4.571394    -0.704886
68
id_28_30_maxcontrast_2_NH_O_COH_CCHHH_CNOO SCF Done: -2162.19964826 A.U.
  C      2.214759     2.254436     0.540680
  C      1.493937     1.099989     0.109184
  C      0.187920     1.480433    -0.084688
  C      0.076127     2.849174     0.231716
  C     -0.953716     3.757186     0.099219
  C     -2.287090     3.541788    -0.374799
  C     -3.088812     4.606596    -0.900493
  C     -4.282095     4.034543    -1.224639
  C     -4.174460     2.648478    -0.870052
  C     -5.281570     1.754136    -0.916284
  C     -5.329169     0.438217    -0.515993
  C     -6.451123    -0.384602    -0.289175
  C     -6.026622    -1.571885     0.231705
  C     -4.614101    -1.506630     0.278814
  C     -3.636693    -2.452782     0.640132
  C     -2.260132    -2.352925     0.234635
  C     -1.651763    -1.416181    -0.652803
  C     -0.332920    -1.768778    -0.798318
  C     -0.101172    -2.912443    -0.006806
  C      0.994980    -3.738574     0.126633
  C      2.322808    -3.530969    -0.355130
  C      3.182687    -4.612888    -0.718914
  C      4.354855    -4.026934    -1.101307
  C      4.179909    -2.617116    -0.914351
  C      5.258939    -1.688836    -1.029968
  C      5.293171    -0.384181    -0.609692
  C      6.402906     0.478968    -0.463240
  C      5.993336     1.619034     0.155667
  C      4.590573     1.495190     0.340503
  C      3.626398     2.411191     0.787492
  N      1.334597     3.264077     0.630526
  N     -2.940680     2.371212    -0.373247
  O     -4.213842    -0.297563    -0.153332
  N     -1.305188    -3.221509     0.601005
  N      2.926322    -2.336386    -0.479677
  O      4.194138     0.291166    -0.100784
  H      1.917864     0.118007    -0.025098
  H     -0.641995     0.875009    -0.397519
  H     -2.798361     5.631890    -1.083119
  H     -5.130457     4.533751    -1.663387
  H     -7.477518    -0.112097    -0.466715
  H     -6.616145    -2.413886     0.534095
  H      2.933275    -5.663431    -0.768083
  H      5.236406    -4.533982    -1.458530
  H      7.413593     0.257553    -0.761616
  H      6.582428     2.467581     0.441609
  H      0.415940    -1.290814    -1.408259
  H     -2.160166    -0.585503    -1.107598
  H      1.612791     4.194468     0.914516
  N     -4.075650    -3.610846     1.346871
  O     -3.234810    -4.435607     1.723894
  O     -5.265425    -3.760288     1.588552
  N      4.112129     3.631480     1.352491
  O      3.327351     4.570134     1.521814
  O      5.287087     3.715777     1.680394
  H     -1.509508    -4.019313     1.189919
  C      6.545628    -2.244892    -1.595441
  H      7.262345    -1.469886    -1.847750
  H      7.015307    -2.929015    -0.885331
  H      6.336767    -2.806567    -2.505465
  C     -6.585120     2.349745    -1.396632
  H     -7.365115     1.607417    -1.528744
  H     -6.943035     3.109184    -0.698992
  H     -6.433303     2.834658    -2.361166
  O     -0.610084     5.021228     0.394751
  H     -1.401800     5.569588     0.429190
  O      0.744828    -4.901705     0.746841
  H      1.581785    -5.336859     0.949270
66
id_28_30_maxcontrast_2_NH_O_COH_CCN_CCHHH SCF Done: -1937.62354117 A.U.
  C      1.556276     3.038954     0.181733
  C      1.081016     1.679690     0.397144
  C     -0.268035     1.684391     0.418075
  C     -0.721357     3.043649     0.211768
  C     -1.960195     3.601711     0.080210
  C     -3.230045     2.956991     0.004689
  C     -4.453382     3.755591    -0.175352
  C     -5.464956     2.883415    -0.167356
  C     -4.858033     1.554890    -0.010215
  C     -5.619483     0.416861     0.009433
  C     -5.265193    -0.975658     0.074291
  C     -6.110245    -2.046573     0.196943
  C     -5.307939    -3.200265     0.169506
  C     -4.010684    -2.777389     0.023994
  C     -2.804783    -3.555953    -0.050992
  C     -1.556291    -3.038923    -0.181433
  C     -1.081005    -1.679743    -0.397264
  C      0.268045    -1.684482    -0.418259
  C      0.721348    -3.043668    -0.211443
  C      1.960181    -3.601716    -0.079732
  C      3.230042    -2.957003    -0.004518
  C      4.453411    -3.755568     0.175358
  C      5.464988    -2.883397     0.167036
  C      4.858023    -1.554880     0.009926
  C      5.619487    -0.416857    -0.009902
  C      5.265154     0.975660    -0.074699
  C      6.110167     2.046578    -0.197576
  C      5.307848     3.200262    -0.169861
  C      4.010651     2.777379    -0.023943
  C      2.804781     3.555964     0.051382
  N      0.405707     3.818219     0.137508
  N     -3.484207     1.662939     0.089346
  O     -3.982198    -1.416049    -0.026867
  N     -0.405728    -3.818203    -0.136940
  N      3.484194    -1.662925    -0.089355
  O      3.982205     1.416012     0.026892
  H      1.740029     0.838122     0.539695
  H     -0.939598     0.861526     0.589447
  H     -4.496534     4.823910    -0.310443
  H     -6.519877     3.079661    -0.276990
  H     -7.181956    -1.992547     0.292088
  H     -5.644152    -4.219158     0.250470
  H      4.496568    -4.823876     0.310524
  H      6.519935    -3.079620     0.276455
  H      7.181848     1.992548    -0.293048
  H      5.643986     4.219176    -0.250909
  H      0.939615    -0.861686    -0.589941
  H     -1.740002    -0.838206    -0.540071
  H      0.349271     4.770647    -0.179491
  O     -1.946877     4.984859    -0.117637
  H     -2.343680     5.415131     0.645884
  C     -7.041695     0.606539    -0.041933
  N     -8.183451     0.732531    -0.075351
  O      1.946876    -4.984805     0.118539
  H      2.343136    -5.415344    -0.645116
  C      7.041705    -0.606530     0.041168
  N      8.183469    -0.732517     0.074336
  H     -0.349321    -4.770466     0.180564
  C      2.989103     5.045914    -0.083518
  H      3.065496     5.351649    -1.131529
  H      2.165327     5.593622     0.372788
  H      3.896586     5.375403     0.421658
  C     -2.988913    -5.045891     0.084324
  H     -2.165444    -5.593574    -0.372588
  H     -3.064391    -5.351447     1.132455
  H     -3.896760    -5.375584    -0.420036
62
id_28_30_maxcontrast_2_NH_O_COH_CCN_CCN SCF Done: -2043.47703920 A.U.
  C      1.530886     2.912230     0.177549
  C      0.995180     1.616679     0.525619
  C     -0.358801     1.700786     0.521375
  C     -0.736861     3.044658     0.185174
  C     -1.936537     3.674007     0.094982
  C     -3.257068     3.082417     0.069113
  C     -4.454648     3.905781     0.077898
  C     -5.484492     3.041608     0.028668
  C     -4.896432     1.712068    -0.007460
  C     -5.650694     0.560720    -0.052739
  C     -5.295261    -0.810227    -0.067182
  C     -6.138190    -1.903219    -0.036410
  C     -5.337560    -3.042890    -0.013591
  C     -4.031693    -2.597110    -0.038145
  C     -2.827147    -3.364224    -0.004680
  C     -1.530911    -2.912251    -0.177086
  C     -0.995288    -1.616795    -0.525601
  C      0.358701    -1.700873    -0.521548
  C      0.736842    -3.044640    -0.185057
  C      1.936525    -3.674000    -0.095068
  C      3.257079    -3.082407    -0.069673
  C      4.454655    -3.905782    -0.079172
  C      5.484515    -3.041616    -0.030139
  C      4.896463    -1.712090     0.006585
  C      5.650703    -0.560744     0.052101
  C      5.295255     0.810197     0.067185
  C      6.138193     1.903199     0.037024
  C      5.337571     3.042890     0.014692
  C      4.031698     2.597116     0.038895
  C      2.827161     3.364251     0.005540
  N      0.460911     3.749922     0.030860
  N     -3.514857     1.792764     0.014826
  O     -3.996534    -1.248030    -0.072537
  N     -0.460896    -3.749923    -0.030393
  N      3.514864    -1.792808    -0.015209
  O      3.996526     1.247989     0.072626
  H      1.605594     0.759148     0.758752
  H     -1.073784     0.932740     0.765235
  H     -4.477122     4.981725     0.116234
  H     -6.540122     3.262927     0.019583
  H     -7.215094    -1.857574    -0.026185
  H     -5.649014    -4.073515     0.015921
  H      4.477117    -4.981716    -0.117783
  H      6.540149    -3.262936    -0.021539
  H      7.215097     1.857555     0.026869
  H      5.649039     4.073526    -0.014290
  H      1.073609    -0.932861    -0.765739
  H     -1.605746    -0.759339    -0.758894
  H      0.538123     4.611583    -0.490042
  O     -1.966635     5.029805    -0.039186
  H     -1.227487     5.426495     0.434726
  C     -7.077394     0.751856    -0.070605
  N     -8.217497     0.885052    -0.086051
  C     -2.975726    -4.755069     0.244607
  N     -3.024068    -5.887553     0.449092
  O      1.966646    -5.029761     0.039284
  H      1.227267    -5.426490    -0.434241
  C      7.077413    -0.751870     0.069566
  N      8.217520    -0.885065     0.084701
  C      2.975781     4.755181    -0.243238
  N      3.024140     5.887743    -0.447294
  H     -0.537982    -4.611249     0.491092
60
id_28_30_maxcontrast_2_NH_O_COH_CCN_CF SCF Done: -2057.51693776 A.U.
  C     -1.272223     2.995391    -0.220228
  C     -0.813946     1.653284    -0.511257
  C      0.536115     1.662608    -0.528243
  C      0.988316     3.011685    -0.254683
  C      2.239445     3.546057    -0.108048
  C      3.473835     2.845703    -0.035146
  C      4.743014     3.570331     0.155510
  C      5.699303     2.638549     0.161837
  C      5.011929     1.346488     0.003016
  C      5.689922     0.157314     0.005982
  C      5.207703    -1.198772    -0.060922
  C      5.937574    -2.352050    -0.183941
  C      5.019533    -3.420056    -0.174410
  C      3.784404    -2.852300    -0.038955
  C      2.509214    -3.489428     0.015685
  C      1.272371    -2.995696     0.218376
  C      0.814300    -1.654227     0.512623
  C     -0.535743    -1.663508     0.530389
  C     -0.988194    -3.011979     0.254120
  C     -2.239407    -3.546055     0.107512
  C     -3.473933    -2.845615     0.036435
  C     -4.743423    -3.570390    -0.151478
  C     -5.699705    -2.638606    -0.156814
  C     -5.012063    -1.346430    -0.000220
  C     -5.689918    -0.157222    -0.003420
  C     -5.207633     1.198967     0.060974
  C     -5.937560     2.352459     0.181815
  C     -5.019569     3.420475     0.170234
  C     -3.784406     2.852482     0.035905
  C     -2.509222     3.489545    -0.019452
  N     -0.134787     3.782418    -0.138499
  N      3.652662     1.537278    -0.115722
  O      3.883541    -1.500283     0.027760
  N      0.134848    -3.782581     0.135837
  N     -3.652494    -1.537184     0.116380
  O     -3.883498     1.500366    -0.028283
  H     -1.476408     0.822666    -0.696211
  H      1.213523     0.851749    -0.732061
  H      4.846184     4.635624     0.282649
  H      6.763488     2.768778     0.281543
  H      7.010031    -2.407690    -0.269741
  H      5.224165    -4.474022    -0.252897
  H     -4.846555    -4.635815    -0.277393
  H     -6.764108    -2.768918    -0.274465
  H     -7.010016     2.408248     0.267509
  H     -5.224231     4.474580     0.246730
  H     -1.212944    -0.852995     0.736307
  H      1.476897    -0.824055     0.699057
  H     -0.108894     4.737150     0.179535
  O      2.266083     4.920217     0.130449
  H      2.602971     5.369196    -0.651073
  C      7.119320     0.228211     0.083335
  N      8.266990     0.258893     0.137815
  F      2.593962    -4.823064    -0.206768
  O     -2.266879    -4.919972    -0.132743
  H     -2.594779    -5.370431     0.651786
  C     -7.119449    -0.228149    -0.078701
  N     -8.267192    -0.258852    -0.131497
  F     -2.594145     4.823645     0.200089
  H      0.108734    -4.736105    -0.185811
60
id_28_30_maxcontrast_2_NH_O_COH_CCN_CH SCF Done: -1859.02486454 A.U.
  C     -1.140371     3.125840    -0.170501
  C     -0.767343     1.743564    -0.435011
  C      0.577071     1.651980    -0.452007
  C      1.127819     2.970977    -0.210171
  C      2.404767     3.416578    -0.071888
  C      3.609996     2.641807    -0.012805
  C      4.915060     3.288795     0.171642
  C      5.819186     2.301190     0.158941
  C      5.061931     1.058435    -0.003398
  C      5.667828    -0.171141    -0.014294
  C      5.129764    -1.497862    -0.072129
  C      5.817769    -2.681752    -0.177487
  C      4.862205    -3.708501    -0.172216
  C      3.635116    -3.102227    -0.054683
  C      2.347559    -3.709907    -0.008590
  C      1.140381    -3.125874     0.170030
  C      0.767363    -1.743688     0.435033
  C     -0.577049    -1.652101     0.452091
  C     -1.127812    -2.971014     0.209804
  C     -2.404767    -3.416578     0.071494
  C     -3.610015    -2.641802     0.012791
  C     -4.915133    -3.288782    -0.171278
  C     -5.819256    -2.301178    -0.158248
  C     -5.061944    -1.058423     0.003825
  C     -5.667825     0.171160     0.014793
  C     -5.129744     1.497887     0.072313
  C     -5.817733     2.681800     0.177526
  C     -4.862174     3.708548     0.171879
  C     -3.635099     3.102248     0.054307
  C     -2.347551     3.709924     0.007944
  N      0.053339     3.822436    -0.111804
  N      3.710160     1.330432    -0.106605
  O      3.792692    -1.754014     0.002436
  N     -0.053336    -3.822437     0.111091
  N     -3.710140    -1.330428     0.106631
  O     -3.792683     1.754024    -0.002503
  H     -1.489678     0.961704    -0.606213
  H      1.192854     0.790356    -0.642754
  H      5.092189     4.342394     0.317397
  H      6.889571     2.372864     0.271767
  H      6.888673    -2.777647    -0.249039
  H      5.035086    -4.769908    -0.239465
  H     -5.092299    -4.342380    -0.316982
  H     -6.889677    -2.372849    -0.270723
  H     -6.888626     2.777711     0.249220
  H     -5.035044     4.769970     0.238924
  H     -1.192818    -0.790535     0.643152
  H      1.489703    -0.961893     0.606498
  H      0.161044     4.779344     0.180007
  O      2.517355     4.784249     0.155457
  H      3.094432     5.170781    -0.509489
  C      7.103221    -0.168826     0.044211
  N      8.251187    -0.189293     0.084326
  O     -2.517397    -4.784191    -0.156239
  H     -3.093983    -5.170990     0.508981
  C     -7.103236     0.168846    -0.043300
  N     -8.251214     0.189315    -0.083091
  H     -0.161058    -4.779242    -0.181050
  H     -2.369810     4.783531     0.156684
  H      2.369813    -4.783468    -0.157671
64
id_28_30_maxcontrast_2_NH_O_COH_CCN_CNHH SCF Done: -1969.74951875 A.U.
  C     -1.374802    -2.856072     0.199176
  C     -0.936590    -1.622646     0.660592
  C      0.468576    -1.646666     0.662917
  C      0.872027    -2.889922     0.202536
  C      2.153346    -3.524582     0.037191
  C      3.380338    -2.944590    -0.035450
  C      4.623051    -3.686357    -0.098905
  C      5.601139    -2.762712    -0.105137
  C      4.931225    -1.465412    -0.047816
  C      5.687455    -0.224689    -0.011506
  C      5.235087     1.063976     0.021371
  C      6.033164     2.262236     0.076863
  C      5.188465     3.308923     0.081418
  C      3.852540     2.796685     0.025743
  C      2.671501     3.456671    -0.001668
  C      1.374778     2.856112    -0.199420
  C      0.936490     1.622647    -0.660646
  C     -0.468680     1.646657    -0.662693
  C     -0.872058     2.889941    -0.202330
  C     -2.153326     3.524569    -0.036629
  C     -3.380309     2.944577     0.036061
  C     -4.623013     3.686306     0.099962
  C     -5.601107     2.762671     0.106025
  C     -4.931205     1.465375     0.048153
  C     -5.687466     0.224668     0.011442
  C     -5.235051    -1.063977    -0.021682
  C     -6.033162    -2.262228    -0.077616
  C     -5.188466    -3.308914    -0.082313
  C     -3.852538    -2.796699    -0.026300
  C     -2.671481    -3.456624     0.001134
  N     -0.265430    -3.620665    -0.051590
  N      3.624858    -1.574463    -0.016915
  O      3.927779     1.414926    -0.005614
  N      0.265450     3.620751     0.051456
  N     -3.624850     1.574400     0.017090
  O     -3.927811    -1.414916     0.005389
  H     -1.576416    -0.806920     0.956589
  H      1.142728    -0.865731     0.971436
  H      4.710204    -4.760262    -0.122500
  H      6.667982    -2.920486    -0.139997
  H      7.110503     2.271313     0.098147
  H      5.459895     4.352663     0.094436
  H     -4.710162     4.760204     0.123955
  H     -6.667942     2.920451     0.141115
  H     -7.110498    -2.271309    -0.099022
  H     -5.459925    -4.352643    -0.095664
  H     -1.142888     0.865699    -0.971033
  H      1.576260     0.806909    -0.956730
  H     -0.312086    -4.450015    -0.624770
  O      2.113564    -4.885942    -0.091354
  H      1.437211    -5.234732     0.498329
  C      7.109999    -0.351380     0.005790
  N      8.256996    -0.442667     0.018993
  N      2.629625     4.849576     0.218789
  H      3.490219     5.245246     0.564737
  H      2.287103     5.374215    -0.577121
  O     -2.113509     4.885900     0.092294
  H     -1.437413     5.234862    -0.497582
  C     -7.110001     0.351377    -0.005994
  N     -8.256996     0.442686    -0.019297
  N     -2.629531    -4.849531    -0.219537
  H     -3.490018    -5.245074    -0.565918
  H     -2.287568    -5.374272     0.576559
  H      0.312210     4.450001     0.624776
64
id_28_30_maxcontrast_2_NH_O_COH_CCN_CNOO SCF Done: -2268.03143345 A.U.
  C     -2.063423     2.550982    -0.134147
  C     -1.404111     1.394497    -0.553391
  C     -0.030636     1.673398    -0.567493
  C      0.139372     2.986913    -0.154275
  C      1.261376     3.869982    -0.066940
  C      2.601641     3.567532    -0.016822
  C      3.633129     4.572738    -0.031827
  C      4.802531     3.898087    -0.001492
  C      4.446628     2.494064     0.027777
  C      5.466160     1.459321     0.029202
  C      5.370576     0.105440     0.022746
  C      6.449069    -0.840646    -0.045674
  C      5.923365    -2.075327    -0.054229
  C      4.490710    -1.924399     0.018876
  C      3.480868    -2.841694     0.016396
  C      2.063381    -2.550989     0.134085
  C      1.403826    -1.394738     0.553638
  C      0.030383    -1.673697     0.566977
  C     -0.139384    -2.987019     0.152962
  C     -1.261367    -3.869967     0.064580
  C     -2.601641    -3.567473     0.014680
  C     -3.633101    -4.572746     0.028674
  C     -4.802521    -3.898088    -0.000618
  C     -4.446650    -2.494026    -0.028377
  C     -5.466179    -1.459280    -0.028339
  C     -5.370598    -0.105400    -0.021180
  C     -6.449010     0.840659     0.048458
  C     -5.923305     2.075344     0.056883
  C     -4.490711     1.924443    -0.017493
  C     -3.480859     2.841725    -0.015619
  N     -1.113793     3.498188     0.095205
  N      3.141509     2.296769     0.026659
  O      4.193735    -0.596273     0.061617
  N      1.113902    -3.498095    -0.096213
  N     -3.141520    -2.296747    -0.027253
  O     -4.193773     0.596319    -0.060756
  H     -1.879023     0.466641    -0.825896
  H      0.768202     1.019266    -0.872687
  H      3.473297     5.637519    -0.069211
  H      5.802777     4.301624    -0.004331
  H      7.491073    -0.567520    -0.091272
  H      6.440564    -3.014967    -0.094942
  H     -3.473232    -5.637564     0.064779
  H     -5.802759    -4.301647     0.001960
  H     -7.490971     0.567507     0.094882
  H     -6.440472     3.014971     0.098228
  H     -0.768656    -1.019784     0.872109
  H      1.878614    -0.467025     0.826847
  H     -1.343106     4.347267     0.592688
  O      0.969789     5.189063    -0.006877
  H      0.128556     5.365223    -0.441886
  C      6.819831     1.936353     0.008086
  N      7.906425     2.308839    -0.007904
  N      3.885981    -4.238487    -0.092922
  O      3.117578    -5.017779    -0.649118
  O      4.956671    -4.585900     0.361665
  O     -0.969780    -5.189026     0.003258
  H     -0.128815    -5.365683     0.438583
  C     -6.819831    -1.936339    -0.006457
  N     -7.906408    -2.308844     0.010224
  N     -3.885880     4.238569     0.093896
  O     -3.117008     5.017935     0.649285
  O     -4.956984     4.585906    -0.359794
  H      1.343490    -4.347024    -0.593816
62
id_28_30_maxcontrast_2_NH_O_COH_CCN_COH SCF Done: -2009.47447198 A.U.
  C      1.341045    -2.962185    -0.166535
  C      0.891960    -1.645457    -0.526653
  C     -0.466191    -1.650563    -0.545572
  C     -0.914264    -2.979058    -0.212610
  C     -2.179963    -3.540376    -0.090532
  C     -3.405288    -2.871828    -0.054763
  C     -4.670032    -3.620543     0.087855
  C     -5.639063    -2.706594     0.073260
  C     -4.965220    -1.394416    -0.045522
  C     -5.686637    -0.221532    -0.021237
  C     -5.234170     1.145771    -0.025653
  C     -5.994353     2.289096     0.021661
  C     -5.095171     3.369838     0.033050
  C     -3.838281     2.829082    -0.015597
  C     -2.572977     3.493567    -0.044068
  C     -1.341062     2.962134     0.166663
  C     -0.891956     1.645332     0.526523
  C      0.466190     1.650471     0.545481
  C      0.914251     2.979033     0.212759
  C      2.179929     3.540387     0.090774
  C      3.405259     2.871842     0.054974
  C      4.670035     3.620589    -0.087637
  C      5.639053     2.706622    -0.073185
  C      4.965227     1.394410     0.045508
  C      5.686671     0.221548     0.020990
  C      5.234257    -1.145777     0.025335
  C      5.994330    -2.289122    -0.022260
  C      5.095082    -3.369847    -0.033419
  C      3.838256    -2.829011     0.015623
  C      2.572968    -3.493576     0.044285
  N      0.193479    -3.731868    -0.024047
  N     -3.615365    -1.551317    -0.129374
  O     -3.917949     1.470604    -0.050816
  N     -0.193513     3.731847     0.024306
  N      3.615390     1.551308     0.129418
  O      3.917976    -1.470601     0.050884
  H      1.553149    -0.819260    -0.737595
  H     -1.140325    -0.846089    -0.782314
  H     -4.753467    -4.689518     0.195596
  H     -6.704606    -2.853838     0.156225
  H     -7.069909     2.325244     0.058545
  H     -5.344574     4.416111     0.113400
  H      4.753533     4.689574    -0.195213
  H      6.704601     2.853845    -0.156141
  H      7.069876    -2.325311    -0.059440
  H      5.344473    -4.416110    -0.113951
  H      1.140307     0.845946     0.782100
  H     -1.553128     0.819074     0.737287
  H      0.167653    -4.687746     0.291826
  O     -2.178928    -4.918581     0.150219
  H     -2.343538    -5.378413    -0.678990
  C     -7.109889    -0.328763     0.044564
  N     -8.258213    -0.381407     0.093651
  O     -2.604546     4.833544    -0.287618
  H     -3.388607     5.050809    -0.801961
  O      2.178856     4.918621    -0.149785
  H      2.344001     5.378334     0.679382
  C      7.109914     0.328802    -0.044996
  N      8.258231     0.381434    -0.094235
  O      2.604570    -4.833465     0.288111
  H      3.388904    -5.050717     0.802041
  H     -0.167692     4.687846    -0.291198
62
id_28_30_maxcontrast_2_NH_O_COH_CF_CNOO SCF Done: -2282.09124034 A.U.
  C     -2.492185    -2.357671     0.111373
  C     -1.643461    -1.245571     0.433226
  C     -0.349009    -1.692693     0.438095
  C     -0.353346    -3.078584     0.132252
  C      0.622267    -4.047385     0.104752
  C      2.050508    -3.885095     0.109513
  C      2.943088    -5.010470     0.186597
  C      4.192058    -4.488108     0.129525
  C      4.012797    -3.064762     0.025070
  C      5.088272    -2.195493    -0.067229
  C      5.259783    -0.816307    -0.123234
  C      6.463329    -0.134097    -0.201465
  C      6.177657     1.217464    -0.177242
  C      4.787953     1.328421    -0.080614
  C      3.910154     2.446569     0.018276
  C      2.492185     2.357643    -0.111420
  C      1.643531     1.245340    -0.432755
  C      0.349061     1.692426    -0.438041
  C      0.353331     3.078495    -0.133050
  C     -0.622283     4.047323    -0.106209
  C     -2.050522     3.885038    -0.110712
  C     -2.943126     5.010364    -0.188223
  C     -4.192080     4.488036    -0.130489
  C     -4.012788     3.064749    -0.025258
  C     -5.088222     2.195527     0.067906
  C     -5.259691     0.816351     0.124428
  C     -6.463189     0.134159     0.203580
  C     -6.177536    -1.217409     0.179261
  C     -4.787910    -1.328371     0.081646
  C     -3.910188    -2.446530    -0.017842
  N     -1.688182    -3.423304    -0.048319
  N      2.689384    -2.721418     0.014514
  O      4.236870     0.092735    -0.057383
  N      1.688137     3.423374     0.047439
  N     -2.689376     2.721409    -0.014869
  O     -4.236831    -0.092693     0.057960
  H     -1.987014    -0.245919     0.636584
  H      0.541318    -1.132661     0.670318
  H      2.652935    -6.044227     0.271141
  H      5.135764    -5.007396     0.157324
  H      7.433566    -0.597614    -0.267167
  H      6.865561     2.036903    -0.220998
  H     -2.652995     6.044072    -0.273453
  H     -5.135795     5.007306    -0.158334
  H     -7.433375     0.597691     0.269937
  H     -6.865399    -2.036858     0.223543
  H     -0.541216     1.132216    -0.670026
  H      1.987131     0.245588    -0.635543
  H     -2.115108    -4.275321    -0.407848
  O      0.260008    -5.340881     0.038378
  H     -0.656083    -5.461898     0.310274
  F      6.280327    -2.816105    -0.095863
  N      4.510103     3.716515     0.223382
  O      3.788660     4.708273     0.449892
  O      5.726045     3.827972     0.187173
  O     -0.259995     5.340851    -0.040710
  H      0.656101     5.461647    -0.312690
  F     -6.280258     2.816148     0.096951
  N     -4.510238    -3.716376    -0.223190
  O     -3.788891    -4.708039    -0.450457
  O     -5.726162    -3.827845    -0.186428
  H      2.114938     4.275545     0.406758
62
id_28_30_maxcontrast_2_NH_O_COH_CH_CNOO SCF Done: -2083.59690015 A.U.
  C      2.888412    -1.791897    -0.115497
  C      1.860087    -0.896530    -0.460063
  C      0.663497    -1.609387    -0.463220
  C      0.949226    -2.931713    -0.123390
  C      0.180288    -4.116371    -0.074391
  C     -1.206146    -4.250222    -0.033912
  C     -1.875644    -5.520541    -0.078079
  C     -3.198989    -5.230168    -0.031925
  C     -3.291062    -3.792493     0.032846
  C     -4.562550    -3.149307     0.062325
  C     -4.976398    -1.863818     0.068994
  C     -6.320398    -1.402064     0.031238
  C     -6.313837    -0.050627     0.007304
  C     -4.937481     0.351988     0.036528
  C     -4.324411     1.594360     0.002654
  C     -2.888383     1.791915     0.115912
  C     -1.859957     0.896691     0.460553
  C     -0.663401     1.609591     0.463231
  C     -0.949236     2.931789     0.122949
  C     -0.180304     4.116410     0.073248
  C      1.206137     4.250226     0.032639
  C      1.875634     5.520570     0.076116
  C      3.198982     5.230166     0.030251
  C      3.291059     3.792457    -0.033695
  C      4.562547     3.149258    -0.062605
  C      4.976413     1.863766    -0.068697
  C      6.320404     1.402053    -0.030396
  C      6.313860     0.050620    -0.006047
  C      4.937525    -0.352037    -0.035598
  C      4.324419    -1.594408    -0.001722
  N      2.313932    -3.002959     0.074827
  N     -2.089900    -3.212017     0.037477
  O     -4.159021    -0.749555     0.078507
  N     -2.313987     3.002910    -0.075015
  N      2.089889     3.211980    -0.038086
  O      4.159063     0.749491    -0.078113
  H      1.988248     0.147649    -0.687135
  H     -0.318270    -1.245766    -0.715149
  H     -1.397996    -6.484363    -0.140855
  H     -4.031799    -5.917973    -0.045302
  H     -7.182900    -2.050570     0.018450
  H     -7.148632     0.620610    -0.019368
  H      1.397983     6.484429     0.138295
  H      4.031793     5.917976     0.043303
  H      7.182894     2.050574    -0.017552
  H      7.148663    -0.620583     0.021090
  H      0.318431     1.246106     0.715094
  H     -1.988040    -0.147425     0.687958
  H      2.865586    -3.750304     0.477940
  O      0.852256    -5.283338    -0.046848
  H      1.738128    -5.173200    -0.408604
  N     -5.179559     2.740845    -0.126716
  O     -4.679544     3.823145    -0.456667
  O     -6.376354     2.634139     0.080537
  O     -0.852248     5.283382     0.045121
  H     -1.738047     5.173514     0.407133
  N      5.179490    -2.740896     0.128086
  O      4.679286    -3.823268     0.457537
  O      6.376429    -2.634179    -0.078340
  H     -2.865786     3.750135    -0.478143
  H     -5.397808    -3.842356     0.055314
  H      5.397801     3.842313    -0.055633
64
id_28_30_maxcontrast_2_NH_O_COH_CNHH_CNOO SCF Done: -2268.03143345 A.U.
  C     -2.063423     2.550982    -0.134147
  C     -1.404111     1.394497    -0.553391
  C     -0.030636     1.673398    -0.567493
  C      0.139372     2.986913    -0.154275
  C      1.261376     3.869982    -0.066940
  C      2.601641     3.567532    -0.016822
  C      3.633129     4.572738    -0.031827
  C      4.802531     3.898087    -0.001492
  C      4.446628     2.494064     0.027777
  C      5.466160     1.459321     0.029202
  C      5.370576     0.105440     0.022746
  C      6.449069    -0.840646    -0.045674
  C      5.923365    -2.075327    -0.054229
  C      4.490710    -1.924399     0.018876
  C      3.480868    -2.841694     0.016396
  C      2.063381    -2.550989     0.134085
  C      1.403826    -1.394738     0.553638
  C      0.030383    -1.673697     0.566977
  C     -0.139384    -2.987019     0.152962
  C     -1.261367    -3.869967     0.064580
  C     -2.601641    -3.567473     0.014680
  C     -3.633101    -4.572746     0.028674
  C     -4.802521    -3.898088    -0.000618
  C     -4.446650    -2.494026    -0.028377
  C     -5.466179    -1.459280    -0.028339
  C     -5.370598    -0.105400    -0.021180
  C     -6.449010     0.840659     0.048458
  C     -5.923305     2.075344     0.056883
  C     -4.490711     1.924443    -0.017493
  C     -3.480859     2.841725    -0.015619
  N     -1.113793     3.498188     0.095205
  N      3.141509     2.296769     0.026659
  O      4.193735    -0.596273     0.061617
  N      1.113902    -3.498095    -0.096213
  N     -3.141520    -2.296747    -0.027253
  O     -4.193773     0.596319    -0.060756
  H     -1.879023     0.466641    -0.825896
  H      0.768202     1.019266    -0.872687
  H      3.473297     5.637519    -0.069211
  H      5.802777     4.301624    -0.004331
  H      7.491073    -0.567520    -0.091272
  H      6.440564    -3.014967    -0.094942
  H     -3.473232    -5.637564     0.064779
  H     -5.802759    -4.301647     0.001960
  H     -7.490971     0.567507     0.094882
  H     -6.440472     3.014971     0.098228
  H     -0.768656    -1.019784     0.872109
  H      1.878614    -0.467025     0.826847
  H     -1.343106     4.347267     0.592688
  O      0.969789     5.189063    -0.006877
  H      0.128556     5.365223    -0.441886
  C      6.819831     1.936353     0.008086
  N      7.906425     2.308839    -0.007904
  N      3.885981    -4.238487    -0.092922
  O      3.117578    -5.017779    -0.649118
  O      4.956671    -4.585900     0.361665
  O     -0.969780    -5.189026     0.003258
  H     -0.128815    -5.365683     0.438583
  C     -6.819831    -1.936339    -0.006457
  N     -7.906408    -2.308844     0.010224
  N     -3.885880     4.238569     0.093896
  O     -3.117008     5.017935     0.649285
  O     -4.956984     4.585906    -0.359794
  H      1.343490    -4.347024    -0.593816
66
id_28_30_maxcontrast_2_NH_O_COH_CNOO_CNOO SCF Done: -2492.57163608 A.U.
  C      1.892187     2.741222    -0.181515
  C      1.301803     1.516653    -0.537509
  C     -0.079364     1.685705    -0.479917
  C     -0.325849     2.998934    -0.077942
  C     -1.493661     3.769305     0.124024
  C     -2.830042     3.377524     0.076739
  C     -3.927932     4.302007     0.072256
  C     -5.053052     3.546075     0.020516
  C     -4.600112     2.179573     0.001201
  C     -5.498346     1.054730    -0.068626
  C     -5.343957    -0.283786    -0.068981
  C     -6.362507    -1.295808    -0.139037
  C     -5.767675    -2.493973    -0.038121
  C     -4.349604    -2.257884     0.076857
  C     -3.293175    -3.121912     0.136767
  C     -1.892188    -2.741223     0.181512
  C     -1.301802    -1.516650     0.537493
  C      0.079364    -1.685690     0.479854
  C      0.325847    -2.998918     0.077875
  C      1.493657    -3.769284    -0.124131
  C      2.830040    -3.377509    -0.076849
  C      3.927925    -4.302000    -0.072414
  C      5.053050    -3.546079    -0.020640
  C      4.600120    -2.179574    -0.001256
  C      5.498357    -1.054735     0.068644
  C      5.343965     0.283781     0.069042
  C      6.362504     1.295811     0.139158
  C      5.767666     2.493973     0.038244
  C      4.349602     2.257876    -0.076785
  C      3.293174     3.121901    -0.136717
  N      0.893805     3.605352     0.093598
  N     -3.275102     2.084283     0.025985
  N     -0.893808    -3.605341    -0.093639
  N      3.275111    -2.084274    -0.026033
  H      1.837027     0.622438    -0.808829
  H     -0.842290     0.961645    -0.708830
  H     -3.897190     5.382802     0.055438
  H     -6.071610     3.895834     0.002202
  H     -7.414581    -1.100958    -0.263247
  H     -6.229806    -3.462615    -0.042450
  H      3.897178    -5.382796    -0.055653
  H      6.071605    -3.895848    -0.002348
  H      7.414575     1.100967     0.263398
  H      6.229790     3.462619     0.042604
  H      0.842293    -0.961626     0.708747
  H     -1.837025    -0.622441     0.808831
  H      1.047396     4.562197     0.377548
  H     -1.047401    -4.562191    -0.377575
  N      3.624975     4.540479    -0.133673
  O      2.811714     5.322052     0.345026
  O      4.686958     4.900897    -0.603047
  N     -3.624974    -4.540491     0.133759
  O     -2.811766    -5.322066    -0.345026
  O     -4.686925    -4.900911     0.603208
  O     -1.206783     5.057627     0.369444
  H     -2.001372     5.530386     0.638364
  O      1.206772    -5.057600    -0.369569
  H      2.001359    -5.530360    -0.638491
  N      6.930057    -1.450177     0.141297
  O      7.535562    -1.194650     1.161089
  O      7.390996    -2.004198    -0.832085
  N     -6.930049     1.450165    -0.141247
  O     -7.390947     2.004251     0.832118
  O     -7.535590     1.194570    -1.160999
  O      4.128427     0.916954    -0.053949
  O     -4.128419    -0.916964     0.053983
64
id_28_30_maxcontrast_2_NH_O_COH_COH_CNHH SCF Done: -1935.72702114 A.U.
  C     -1.414349    -2.893556    -0.345476
  C     -0.933992    -1.579481    -0.333975
  C      0.446779    -1.633321    -0.150286
  C      0.821457    -2.968375    -0.027725
  C      2.043956    -3.582939     0.328728
  C      3.300415    -3.006063     0.364200
  C      4.487239    -3.649670     0.845125
  C      5.480862    -2.729131     0.719837
  C      4.855031    -1.549212     0.166846
  C      5.610058    -0.355932    -0.170513
  C      5.197951     0.921082    -0.312475
  C      5.988282     2.054092    -0.695378
  C      5.192932     3.139186    -0.684302
  C      3.877742     2.702821    -0.292698
  C      2.744230     3.446406    -0.195363
  C      1.463638     2.933957     0.218432
  C      1.050131     1.724737     0.782316
  C     -0.343312     1.753696     0.893150
  C     -0.787788     2.981838     0.421846
  C     -2.061212     3.599004     0.333524
  C     -3.307915     3.010896     0.277133
  C     -4.534785     3.751292     0.205897
  C     -5.518024     2.823049     0.100079
  C     -4.853851     1.535725     0.126105
  C     -5.607166     0.296023     0.046411
  C     -5.198796    -0.978067    -0.135976
  C     -6.031835    -2.141875    -0.245605
  C     -5.234865    -3.205213    -0.452560
  C     -3.876270    -2.728616    -0.442322
  C     -2.730988    -3.456287    -0.495822
  N     -0.345414    -3.718610    -0.140785
  N      3.563526    -1.718394    -0.043913
  O      3.909763     1.360676    -0.060145
  N      0.346175     3.704114     0.057632
  N     -3.542420     1.651846     0.226702
  O     -3.884792    -1.374923    -0.282784
  H     -1.547972    -0.700118    -0.438731
  H      1.142285    -0.814578    -0.094111
  H      4.548145    -4.650431     1.241583
  H      6.511141    -2.832197     1.027274
  H      7.035478     1.991967    -0.941626
  H      5.433681     4.162623    -0.913495
  H     -4.625974     4.825236     0.213779
  H     -6.571504     3.014130    -0.040279
  H     -7.106133    -2.111950    -0.171421
  H     -5.498332    -4.240495    -0.581392
  H     -0.989673     0.990224     1.293637
  H      1.716126     0.930707     1.072568
  H     -0.380620    -4.701941    -0.354174
  O      1.990076    -4.895089     0.679955
  H      1.139301    -5.074089     1.093026
  O      6.960165    -0.538005    -0.335592
  H      7.106489    -1.444061    -0.623766
  N      2.863648     4.818921    -0.575399
  H      2.543016     5.027752    -1.512492
  H      2.468146     5.466719     0.092241
  O     -2.051352     4.955499     0.225599
  H     -1.274691     5.295854     0.682083
  O     -6.974819     0.430289     0.110069
  H     -7.179878     1.172278     0.685358
  N     -2.893053    -4.871740    -0.623303
  H     -2.466678    -5.265080    -1.452227
  H     -2.627152    -5.397340     0.199655
  H      0.331900     4.487852    -0.575756
64
id_28_30_maxcontrast_2_NH_O_COH_COH_CNOO SCF Done: -2234.05328512 A.U.
  C      2.410689     2.368358     0.028759
  C      1.604993     1.245838     0.406865
  C      0.297477     1.658389     0.434453
  C      0.254154     3.030653     0.085934
  C     -0.742569     3.980781     0.122092
  C     -2.160149     3.793020     0.198919
  C     -3.050930     4.870156     0.496689
  C     -4.300924     4.336070     0.432219
  C     -4.118510     2.953066     0.091035
  C     -5.209105     2.090283    -0.152470
  C     -5.294693     0.702534    -0.254313
  C     -6.440345    -0.042636    -0.487930
  C     -6.100888    -1.376691    -0.381830
  C     -4.733966    -1.414940    -0.095838
  C     -3.824987    -2.493554     0.112973
  C     -2.410685    -2.368383    -0.027999
  C     -1.605119    -1.246023    -0.406857
  C     -0.297608    -1.658563    -0.434699
  C     -0.254158    -3.030690    -0.085669
  C      0.742511    -3.980850    -0.122079
  C      2.160047    -3.793084    -0.199665
  C      3.050685    -4.870111    -0.498170
  C      4.300703    -4.336007    -0.434330
  C      4.118466    -2.953090    -0.092698
  C      5.209141    -2.090377     0.150615
  C      5.294730    -0.702679     0.253285
  C      6.440441     0.042297     0.487239
  C      6.100977     1.376430     0.382228
  C      4.734006     1.414906     0.096457
  C      3.825057     2.493682    -0.111674
  N      1.572280     3.404842    -0.151384
  N     -2.804124     2.640809    -0.033024
  O     -4.249954    -0.156596    -0.022107
  N     -1.572215    -3.404825     0.152215
  N      2.804145    -2.640857     0.032178
  O      4.249972     0.156629     0.021923
  H      1.982184     0.262808     0.632946
  H     -0.567070     1.080956     0.715738
  H     -2.768148     5.879869     0.743329
  H     -5.223169     4.849638     0.666452
  H     -7.409331     0.374352    -0.705944
  H     -6.735090    -2.232645    -0.495301
  H      2.767786    -5.879788    -0.744835
  H      5.222828    -4.849502    -0.669199
  H      7.409459    -0.374864     0.704771
  H      6.735201     2.232285     0.496294
  H      0.566837    -1.081219    -0.716483
  H     -1.982405    -0.263105    -0.633259
  H      1.961989     4.258282    -0.546355
  O     -0.400349     5.281721     0.077693
  H      0.523823     5.401983     0.323112
  O     -6.420636     2.660239    -0.282287
  H     -6.308444     3.607814    -0.413000
  N     -4.389140    -3.767602     0.365847
  O     -3.639381    -4.729121     0.630912
  O     -5.603146    -3.913359     0.341923
  O      0.400290    -5.281771    -0.077250
  H     -0.523992    -5.402044    -0.322263
  O      6.420781    -2.660330     0.279498
  H      6.308721    -3.607967     0.409865
  N      4.389236     3.767923    -0.363356
  O      3.639532     4.729616    -0.628111
  O      5.603213     3.913777    -0.338748
  H     -1.961654    -4.258001     0.547996
66
id_28_30_maxcontrast_2_NH_S_CCHHH_CCN_CCN SCF Done: -2617.62430821 A.U.
  C      0.500168     3.222491    -0.234402
  C      0.056774     1.880050    -0.575695
  C     -1.287641     1.848140    -0.539485
  C     -1.782959     3.162083    -0.166217
  C     -3.047561     3.620323     0.036065
  C     -4.206698     2.750348    -0.027337
  C     -5.594418     3.231548    -0.106301
  C     -6.376097     2.139343    -0.122432
  C     -5.470276     1.000779    -0.048397
  C     -5.824325    -0.318610    -0.002184
  C     -4.943378    -1.453786     0.068682
  C     -5.335201    -2.773099     0.101229
  C     -4.265327    -3.678200     0.140658
  C     -3.033908    -3.062530     0.141232
  C     -1.758931    -3.754523     0.098330
  C     -0.500165    -3.222487     0.234415
  C     -0.056777    -1.880055     0.575750
  C      1.287639    -1.848139     0.539549
  C      1.782961    -3.162070     0.166252
  C      3.047560    -3.620322    -0.036026
  C      4.206703    -2.750356     0.027363
  C      5.594424    -3.231551     0.106327
  C      6.376100    -2.139344     0.122445
  C      5.470277    -1.000783     0.048402
  C      5.824325     0.318606     0.002175
  C      4.943380     1.453782    -0.068698
  C      5.335205     2.773094    -0.101261
  C      4.265333     3.678197    -0.140693
  C      3.033912     3.062529    -0.141252
  C      1.758937     3.754527    -0.098349
  N     -0.647711     3.951878    -0.044318
  N     -4.160858     1.436274    -0.000773
  S     -3.206457    -1.334635     0.093697
  N      0.647718    -3.951868     0.044326
  N      4.160860    -1.436281     0.000785
  S      3.206458     1.334633    -0.093702
  H      0.707559     1.066890    -0.848939
  H     -1.937645     1.018350    -0.752737
  H     -5.915638     4.259105    -0.163797
  H     -7.452215     2.085447    -0.181414
  H     -6.374886    -3.070137     0.090967
  H     -4.384125    -4.752349     0.157430
  H      5.915653    -4.259104     0.163834
  H      7.452218    -2.085444     0.181424
  H      6.374890     3.070131    -0.091008
  H      4.384132     4.752345    -0.157477
  H      1.937638    -1.018354     0.752832
  H     -0.707567    -1.066908     0.849020
  H     -0.643685     4.918421     0.239521
  C     -7.224980    -0.623738    -0.035319
  N     -8.344464    -0.879389    -0.061227
  C     -1.807250    -5.154394    -0.163611
  N     -1.782019    -6.285890    -0.374426
  C      7.224980     0.623734     0.035301
  N      8.344464     0.879384     0.061202
  C      1.807263     5.154404     0.163558
  N      1.782035     6.285905     0.374343
  H      0.643700    -4.918387    -0.239595
  C      3.242708    -5.081600    -0.353234
  H      3.052164    -5.714874     0.518934
  H      2.566041    -5.404056    -1.149565
  H      4.249478    -5.291780    -0.703717
  C     -3.242760     5.081598     0.353257
  H     -2.565838     5.404193     1.149309
  H     -3.052634     5.714843    -0.519024
  H     -4.249426     5.291663     0.704113
68
id_28_30_maxcontrast_2_NH_S_CCHHH_CCN_CNHH SCF Done: -2543.90028977 A.U.
  C      0.514416    -3.094919     0.290779
  C      0.122398    -1.857828     0.787827
  C     -1.272810    -1.789053     0.708892
  C     -1.736302    -2.985188     0.170208
  C     -3.065270    -3.494577    -0.085041
  C     -4.182732    -2.715704    -0.060171
  C     -5.567089    -3.162732    -0.211910
  C     -6.339795    -2.067286    -0.125603
  C     -5.421422    -0.944264     0.058033
  C     -5.819005     0.440159     0.110810
  C     -4.944553     1.502669     0.093262
  C     -5.328227     2.887514     0.044314
  C     -4.288258     3.740366    -0.051972
  C     -3.001658     3.112303    -0.061890
  C     -1.795948     3.747927    -0.137991
  C     -0.514410     3.095039    -0.290689
  C     -0.122477     1.857847    -0.787477
  C      1.272724     1.788972    -0.708500
  C      1.736334     2.985203    -0.170150
  C      3.065328     3.494567     0.084972
  C      4.182791     2.715688     0.060075
  C      5.567174     3.162671     0.211789
  C      6.339811     2.067178     0.125378
  C      5.421420     0.944210    -0.058291
  C      5.818957    -0.440121    -0.111127
  C      4.944519    -1.502710    -0.093252
  C      5.328208    -2.887523    -0.044175
  C      4.288175    -3.740288     0.052249
  C      3.001618    -3.111943     0.062101
  C      1.795960    -3.747669     0.138294
  N     -0.629209    -3.767040    -0.055297
  N     -4.172149    -1.330671     0.110598
  S     -3.206617     1.349395     0.060081
  N      0.629264     3.767173     0.055297
  N      4.172136     1.330677    -0.110800
  S      3.206589    -1.349554    -0.059896
  H      0.774333    -1.102829     1.193947
  H     -1.906917    -0.978774     1.018904
  H     -5.906735    -4.176289    -0.352073
  H     -7.415066    -1.998968    -0.189491
  H     -6.368592     3.179688     0.052284
  H     -4.422256     4.809648    -0.149241
  H      5.906923     4.176186     0.351996
  H      7.415079     1.998818     0.189340
  H      6.368559    -3.179725    -0.052078
  H      4.421925    -4.809576     0.149652
  H      1.906819     0.978638    -1.018392
  H     -0.774523     1.102888    -1.193486
  H     -0.611939    -4.637402    -0.561376
  C     -3.156423    -4.966986    -0.384688
  H     -2.645272    -5.202262    -1.324368
  H     -2.685330    -5.557271     0.405703
  H     -4.182143    -5.304927    -0.489819
  C     -7.214582     0.727061     0.117750
  N     -8.342000     0.959587     0.123981
  N     -1.695129     5.134946    -0.001865
  H     -2.552523     5.619640     0.209450
  H     -1.166261     5.593117    -0.732030
  C      3.156604     4.967013     0.384459
  H      2.685311     5.557227    -0.405858
  H      2.645748     5.202426     1.324271
  H      4.182372     5.304908     0.489276
  C      7.214501    -0.727195    -0.118311
  N      8.341877    -0.959933    -0.124757
  N      1.695149    -5.134774     0.002245
  H      1.166854    -5.592849     0.732906
  H      2.552481    -5.619393    -0.209520
  H      0.612168     4.637459     0.561485
66
id_28_30_maxcontrast_2_NH_S_CCHHH_CNOO_CF SCF Done: -2856.19701045 A.U.
  C     -0.451112     3.106506     0.215045
  C     -0.008625     1.777595     0.567229
  C      1.339354     1.756937     0.547695
  C      1.826907     3.073641     0.181698
  C      3.110371     3.553886     0.016624
  C      4.248044     2.697905     0.046949
  C      5.646215     3.182688     0.018612
  C      6.434384     2.104705     0.050447
  C      5.527666     0.945885     0.082796
  C      5.862473    -0.373977     0.023402
  C      4.967675    -1.504657    -0.037108
  C      5.290060    -2.844322    -0.026994
  C      4.172014    -3.692225    -0.049449
  C      2.981030    -3.010051    -0.088539
  C      1.686574    -3.623412    -0.065826
  C      0.449120    -3.107516    -0.228561
  C      0.001567    -1.779830    -0.579138
  C     -1.345970    -1.759213    -0.540255
  C     -1.828189    -3.074474    -0.161825
  C     -3.108772    -3.553747     0.025334
  C     -4.246904    -2.697702     0.010416
  C     -5.644721    -3.183174     0.047829
  C     -6.433270    -2.105078     0.039439
  C     -5.527163    -0.945916     0.010058
  C     -5.862985     0.374463    -0.006567
  C     -4.969023     1.507775    -0.040608
  C     -5.287898     2.846976    -0.101446
  C     -4.169121     3.693831    -0.058921
  C     -2.981314     3.011936     0.036177
  C     -1.685712     3.623222     0.033046
  N      0.710081     3.854337     0.040350
  N      4.221882     1.371667     0.085097
  S      3.238906    -1.292538    -0.082305
  N     -0.709274    -3.854684    -0.034075
  N     -4.221256    -1.371614    -0.021252
  S     -3.242574     1.295206     0.069612
  H     -0.657424     0.959296     0.833625
  H      1.995223     0.937409     0.776873
  H      5.971047     4.209986    -0.006125
  H      7.509860     2.065769     0.059437
  H      6.306905    -3.201754    -0.022304
  H      4.230125    -4.770469    -0.035741
  H     -5.968777    -4.210981     0.059395
  H     -7.508698    -2.066831     0.061210
  H     -6.300714     3.202425    -0.196681
  H     -4.224403     4.771125    -0.109260
  H     -2.004893    -0.940395    -0.763083
  H      0.647147    -0.963133    -0.858236
  H      0.704721     4.806015    -0.283852
  C      3.256817     5.031725    -0.248177
  H      2.822982     5.309078    -1.216066
  H      2.753296     5.626575     0.520736
  H      4.293995     5.351754    -0.270608
  N      7.299638    -0.693249     0.000068
  O      8.026295    -0.105122     0.777834
  O      7.679649    -1.529038    -0.797971
  F      1.725889    -4.952805     0.200154
  C     -3.251450    -5.029742     0.302147
  H     -2.769430    -5.630821    -0.475729
  H     -2.793210    -5.301870     1.260191
  H     -4.288494    -5.346730     0.355071
  N     -7.300442     0.691388     0.003665
  O     -8.009107     0.103430     0.797329
  O     -7.698759     1.524855    -0.788179
  F     -1.719076     4.951770    -0.237515
  H     -0.699191    -4.805593     0.292251
64
id_28_30_maxcontrast_2_NH_S_CCN_CCHHH_CF SCF Done: -2631.68819268 A.U.
  C      0.092706     3.151423    -0.244072
  C     -0.168062     1.769711    -0.577780
  C     -1.500229     1.567453    -0.553068
  C     -2.151139     2.814656    -0.204231
  C     -3.495437     3.081257    -0.037936
  C     -4.547341     2.089421    -0.053987
  C     -5.971428     2.438804    -0.013663
  C     -6.642588     1.276665    -0.027041
  C     -5.636634     0.215391    -0.060498
  C     -5.843279    -1.128791    -0.029156
  C     -4.765726    -2.101326    -0.002239
  C     -4.920739    -3.470358    -0.000799
  C     -3.712516    -4.186472     0.040386
  C     -2.613304    -3.364692     0.079849
  C     -1.252956    -3.820986     0.075594
  C     -0.092722    -3.151446     0.243756
  C      0.168061    -1.769881     0.578042
  C      1.500230    -1.567623     0.553412
  C      2.151137    -2.814667     0.204015
  C      3.495441    -3.081244     0.037664
  C      4.547347    -2.089444     0.054162
  C      5.971446    -2.438799     0.014221
  C      6.642603    -1.276653     0.028068
  C      5.636630    -0.215382     0.061204
  C      5.843263     1.128813     0.029953
  C      4.765705     2.101319     0.002488
  C      4.920723     3.470362     0.000725
  C      3.712511     4.186452    -0.040852
  C      2.613310     3.364649    -0.080294
  C      1.252965     3.821001    -0.076249
  N     -1.157958     3.739028    -0.070685
  N     -4.368848     0.792548    -0.083544
  S     -3.074221    -1.690516     0.051164
  N      1.157942    -3.738963     0.070026
  N      4.368848    -0.792565     0.083858
  S      3.074247     1.690503    -0.051158
  H      0.584838     1.043002    -0.834829
  H     -2.045842     0.665974    -0.765949
  H     -6.371430     3.440966     0.017879
  H     -7.712967     1.151104    -0.005936
  H     -5.886528    -3.952038    -0.030905
  H     -3.640779    -5.264020     0.036516
  H      6.371462    -3.440953    -0.017397
  H      7.712989    -1.151087     0.007307
  H      5.886504     3.952047     0.030914
  H      3.640758     5.263999    -0.037317
  H      2.045828    -0.666222     0.766667
  H     -0.584840    -1.043301     0.835460
  H     -1.300663     4.696855     0.211020
  C     -3.845979     4.436428     0.208168
  N     -4.069951     5.549079     0.406568
  C     -7.234463    -1.700011    -0.013416
  H     -7.394958    -2.347651    -0.878845
  H     -7.395606    -2.304650     0.882355
  H     -7.992299    -0.922984    -0.035405
  F     -1.129373    -5.145352    -0.171683
  C      3.845946    -4.436343    -0.208885
  N      4.069871    -5.548940    -0.407650
  C      7.234461     1.700024     0.014806
  H      7.992277     0.922998     0.037496
  H      7.396197     2.304372    -0.881052
  H      7.394404     2.347943     0.880135
  F      1.129442     5.145461     0.170533
  H      1.300646    -4.696708    -0.211954
66
id_28_30_maxcontrast_2_NH_S_CCN_CCN_CCHHH SCF Done: -2617.63447179 A.U.
  C     -0.344307    -3.295940    -0.190348
  C     -0.035562    -1.921176    -0.532854
  C      1.301961    -1.744094    -0.518250
  C      1.918177    -3.003628    -0.169949
  C      3.262701    -3.334042    -0.028810
  C      4.343226    -2.399988    -0.062483
  C      5.760162    -2.813016    -0.014980
  C      6.477768    -1.684755    -0.043996
  C      5.502979    -0.588088    -0.089621
  C      5.794941     0.742693    -0.050513
  C      4.840920     1.832799    -0.008667
  C      5.159195     3.165195     0.099496
  C      4.035648     4.004932     0.144059
  C      2.835554     3.332155     0.078024
  C      1.525306     3.958879     0.055857
  C      0.344308     3.295881     0.190507
  C      0.035540     1.921038     0.532757
  C     -1.301985     1.744027     0.518309
  C     -1.918187     3.003640     0.170255
  C     -3.262701     3.334070     0.029139
  C     -4.343223     2.400008     0.062651
  C     -5.760163     2.813036     0.015107
  C     -6.477766     1.684768     0.043914
  C     -5.502969     0.588093     0.089444
  C     -5.794925    -0.742687     0.050180
  C     -4.840877    -1.832774     0.008256
  C     -5.159162    -3.165145    -0.100299
  C     -4.035643    -4.004915    -0.144739
  C     -2.835518    -3.332250    -0.078160
  C     -1.525304    -3.958949    -0.055733
  N      0.911585    -3.896328    -0.018237
  N      4.219181    -1.090466    -0.114546
  S      3.121979     1.616662    -0.062975
  N     -0.911588     3.896375     0.018779
  N     -4.219187     1.090478     0.114527
  S     -3.122004    -1.616638     0.063132
  H     -0.763042    -1.177195    -0.809292
  H      1.867342    -0.858002    -0.746692
  H      6.113133    -3.831944     0.032854
  H      7.550293    -1.568010    -0.024090
  H      6.179724     3.518075     0.148608
  H      4.115758     5.078141     0.227381
  H     -6.113122     3.831972    -0.032624
  H     -7.550288     1.568014     0.023916
  H     -6.179685    -3.517988    -0.149760
  H     -4.115825    -5.078096    -0.228389
  H     -1.867400     0.857918     0.746587
  H      0.763029     1.177001     0.809014
  H      1.067534    -4.836899     0.306830
  C      3.545623    -4.708315     0.198991
  N      3.692522    -5.835516     0.386931
  C      7.173011     1.125858    -0.015981
  N      8.274244     1.453437     0.010666
  C      1.530930     5.449747    -0.163347
  H      1.924179     5.696822    -1.152013
  H      0.547740     5.902187    -0.061842
  H      2.170264     5.937049     0.574349
  C     -3.545620     4.708367    -0.198532
  N     -3.692524     5.835577    -0.386411
  C     -7.172988    -1.125856     0.015511
  N     -8.274219    -1.453435    -0.011232
  C     -1.530948    -5.449741     0.163883
  H     -2.170250    -5.937237    -0.573702
  H     -0.547767    -5.902260     0.062741
  H     -1.924422    -5.696525     1.152540
  H     -1.067488     4.836793    -0.306746
62
id_28_30_maxcontrast_2_NH_S_CCN_CCN_CCN SCF Done: -2723.47234878 A.U.
  C     -0.329000    -3.254170    -0.232771
  C      0.012682    -1.878697    -0.554938
  C      1.350614    -1.748920    -0.536330
  C      1.931974    -3.038729    -0.208627
  C      3.254171    -3.385658    -0.064555
  C      4.360284    -2.455145    -0.082712
  C      5.768882    -2.878360    -0.057907
  C      6.495034    -1.751316    -0.058597
  C      5.531147    -0.651490    -0.070151
  C      5.815389     0.679967    -0.015427
  C      4.861960     1.766606     0.027756
  C      5.173704     3.103807     0.091465
  C      4.046840     3.941553     0.130265
  C      2.859198     3.250684     0.104429
  C      1.541285     3.862887     0.079676
  C      0.328979     3.254066     0.232900
  C     -0.012754     1.878610     0.554996
  C     -1.350694     1.748871     0.536350
  C     -1.932005     3.038731     0.208828
  C     -3.254191     3.385701     0.064708
  C     -4.360290     2.455197     0.082770
  C     -5.768896     2.878403     0.057927
  C     -6.495037     1.751350     0.058470
  C     -5.531140     0.651517     0.069943
  C     -5.815357    -0.679939     0.015085
  C     -4.861938    -1.766603    -0.028014
  C     -5.173702    -3.103794    -0.091685
  C     -4.046859    -3.941581    -0.130357
  C     -2.859205    -3.250753    -0.104458
  C     -1.541298    -3.862965    -0.079469
  N      0.883620    -3.906389    -0.076250
  N      4.239694    -1.150220    -0.094378
  S      3.139768     1.538286     0.016174
  N     -0.883622     3.906363     0.076475
  N     -4.239687     1.150275     0.094354
  S     -3.139726    -1.538304    -0.016304
  H     -0.699135    -1.111247    -0.807323
  H      1.946085    -0.877357    -0.742989
  H      6.117074    -3.899775    -0.042979
  H      7.568602    -1.644192    -0.043641
  H      6.192953     3.463773     0.108711
  H      4.099959     5.020442     0.172486
  H     -6.117104     3.899814     0.043108
  H     -7.568603     1.644213     0.043447
  H     -6.192960    -3.463732    -0.109020
  H     -4.100008    -5.020471    -0.172521
  H     -1.946180     0.877310     0.742980
  H      0.699016     1.111117     0.807371
  H      0.978721    -4.878736     0.184978
  C      3.540570    -4.762990     0.158161
  N      3.724552    -5.884527     0.337674
  C      7.194717     1.065653     0.014542
  N      8.296110     1.390479     0.037740
  C      1.512949     5.270950    -0.162013
  N      1.453491     6.402993    -0.353224
  C     -3.540543     4.763057    -0.157943
  N     -3.724467     5.884618    -0.337369
  C     -7.194677    -1.065632    -0.015108
  N     -8.296064    -1.390461    -0.038477
  C     -1.512984    -5.270981     0.162524
  N     -1.453522    -6.402978     0.353998
  H     -0.978685     4.878725    -0.184716
60
id_28_30_maxcontrast_2_NH_S_CCN_CCN_CF SCF Done: -2737.53018851 A.U.
  C      0.222597    -3.178537     0.228966
  C     -0.088969    -1.814662     0.566421
  C     -1.431351    -1.664539     0.546496
  C     -2.026706    -2.933589     0.200062
  C     -3.373948    -3.263474     0.048858
  C     -4.438012    -2.314857     0.057090
  C     -5.864320    -2.697701    -0.012618
  C     -6.559268    -1.555268     0.001904
  C     -5.562655    -0.476994     0.061139
  C     -5.816701     0.863408     0.029423
  C     -4.814423     1.911025     0.015061
  C     -5.057859     3.266453     0.000661
  C     -3.889992     4.044411    -0.034116
  C     -2.744123     3.284011    -0.055131
  C     -1.411309     3.803714    -0.054653
  C     -0.222582     3.178604    -0.228741
  C      0.088992     1.814708    -0.566183
  C      1.431361     1.664585    -0.546249
  C      2.026722     2.933655    -0.199789
  C      3.373944     3.263477    -0.048563
  C      4.438025     2.314851    -0.057064
  C      5.864321     2.697665     0.012196
  C      6.559258     1.555223    -0.002526
  C      5.562627     0.476972    -0.061389
  C      5.816613    -0.863446    -0.029759
  C      4.814341    -1.911005    -0.015146
  C      5.057808    -3.266469    -0.000734
  C      3.889995    -4.044403     0.034165
  C      2.744101    -3.283973     0.055271
  C      1.411332    -3.803668     0.054874
  N     -1.006991    -3.813827     0.052690
  N     -4.292979    -1.004413     0.104676
  S     -3.111941     1.585466    -0.013370
  N      1.007010     3.813888    -0.052420
  N      4.292939     1.004413    -0.104588
  S      3.111932    -1.585508     0.013461
  H      0.633471    -1.058814     0.826298
  H     -2.012143    -0.787393     0.765310
  H     -6.237049    -3.709526    -0.061393
  H     -7.628868    -1.417059    -0.034191
  H     -6.057835     3.676479     0.014020
  H     -3.878112     5.124448    -0.043077
  H      6.237105     3.709480     0.060757
  H      7.628875     1.417048     0.033195
  H      6.057800    -3.676454    -0.014205
  H      3.878077    -5.124439     0.043154
  H      2.012192     0.787454    -0.765022
  H     -0.633462     1.058857    -0.826007
  H     -1.117407    -4.780910    -0.215357
  C     -3.669399    -4.636138    -0.171461
  N     -3.839394    -5.761081    -0.350900
  C     -7.177361     1.298547    -0.009222
  N     -8.265135     1.668459    -0.037846
  F     -1.342572     5.126701     0.183523
  C      3.669505     4.636100     0.171903
  N      3.839624     5.760999     0.351482
  C      7.177288    -1.298596     0.008502
  N      8.265072    -1.668495     0.036843
  F      1.342565    -5.126665    -0.183281
  H      1.117404     4.781024     0.215445
60
id_28_30_maxcontrast_2_NH_S_CCN_CCN_CH SCF Done: -2539.03430658 A.U.
  C      0.110599    -3.223293     0.186812
  C     -0.159100    -1.835013     0.502064
  C     -1.490047    -1.630929     0.493388
  C     -2.140768    -2.884873     0.171820
  C     -3.494916    -3.156350     0.028350
  C     -4.527200    -2.161695     0.041290
  C     -5.966013    -2.486717    -0.011554
  C     -6.614128    -1.315359     0.006001
  C     -5.575968    -0.280097     0.053503
  C     -5.772659     1.069209     0.032268
  C     -4.737190     2.082949     0.020515
  C     -4.939126     3.444106     0.033229
  C     -3.745769     4.184532     0.008535
  C     -2.615788     3.399716    -0.036213
  C     -1.269642     3.901615    -0.030387
  C     -0.110599     3.223293    -0.186811
  C      0.159099     1.835012    -0.502059
  C      1.490046     1.630928    -0.493383
  C      2.140768     2.884873    -0.171819
  C      3.494917     3.156350    -0.028352
  C      4.527200     2.161696    -0.041292
  C      5.966014     2.486717     0.011554
  C      6.614128     1.315359    -0.006000
  C      5.575968     0.280097    -0.053502
  C      5.772658    -1.069208    -0.032267
  C      4.737190    -2.082949    -0.020515
  C      4.939127    -3.444106    -0.033231
  C      3.745769    -4.184532    -0.008537
  C      2.615788    -3.399717     0.036214
  C      1.269642    -3.901615     0.030387
  N     -1.154550    -3.806396     0.039489
  N     -4.325854    -0.862833     0.081685
  S     -3.042464     1.713736    -0.030109
  N      1.154550     3.806396    -0.039488
  N      4.325854     0.862833    -0.081686
  S      3.042464    -1.713737     0.030111
  H      0.593237    -1.102859     0.743697
  H     -2.036658    -0.728748     0.700279
  H     -6.381464    -3.482136    -0.052357
  H     -7.677736    -1.134935    -0.018878
  H     -5.925864     3.884721     0.062380
  H     -3.708090     5.265509     0.021912
  H      6.381464     3.482136     0.052356
  H      7.677736     1.134935     0.018880
  H      5.925864    -3.884722    -0.062382
  H      3.708091    -5.265509    -0.021915
  H      2.036657     0.728746    -0.700272
  H     -0.593238     1.102857    -0.743689
  H     -1.318929    -4.765149    -0.229033
  C     -3.848368    -4.516374    -0.187100
  N     -4.061997    -5.634558    -0.362492
  C     -7.118695     1.553613     0.009746
  N     -8.192937     1.961283    -0.005736
  C      3.848368     4.516375     0.187092
  N      4.061996     5.634560     0.362480
  C      7.118695    -1.553613    -0.009742
  N      8.192937    -1.961283     0.005742
  H      1.318930     4.765152     0.229021
  H     -1.195273     4.970515     0.147957
  H      1.195273    -4.970514    -0.147958
64
id_28_30_maxcontrast_2_NH_S_CCN_CCN_CNHH SCF Done: -2649.75353609 A.U.
  C     -0.442943     3.128966     0.276901
  C     -0.136907     1.871069     0.791962
  C      1.249652     1.714752     0.759614
  C      1.793462     2.883081     0.232393
  C      3.162481     3.296363     0.004610
  C      4.254802     2.471038     0.029709
  C      5.649536     2.922374    -0.132839
  C      6.405858     1.823979    -0.063192
  C      5.468080     0.695616     0.114049
  C      5.838584    -0.659123     0.119227
  C      4.916820    -1.725030     0.091696
  C      5.255585    -3.090493    -0.045518
  C      4.168483    -3.914869    -0.135702
  C      2.932040    -3.247882    -0.050674
  C      1.673562    -3.842003    -0.118295
  C      0.442937    -3.128996    -0.276847
  C      0.136827    -1.871137    -0.792027
  C     -1.249690    -1.714842    -0.759598
  C     -1.793461    -2.883141    -0.232180
  C     -3.162449    -3.296333    -0.004142
  C     -4.254811    -2.471055    -0.029444
  C     -5.649526    -2.922335     0.133130
  C     -6.405845    -1.823946     0.063256
  C     -5.468062    -0.695628    -0.114153
  C     -5.838562     0.659129    -0.119555
  C     -4.916804     1.725023    -0.092111
  C     -5.255601     3.090541     0.044712
  C     -4.168518     3.914898     0.134963
  C     -2.932047     3.247833     0.050363
  C     -1.673603     3.841980     0.118268
  N      0.760383     3.729507    -0.036256
  N      4.209772     1.113440     0.191172
  S      3.199431    -1.516704     0.148600
  N     -0.760372    -3.729554     0.036372
  N     -4.209763    -1.113465    -0.191189
  S     -3.199414     1.516724    -0.148613
  H     -0.845364     1.164147     1.190066
  H      1.827389     0.871174     1.091907
  H      5.961282     3.945821    -0.275814
  H      7.478887     1.737554    -0.140406
  H      6.283534    -3.416654    -0.108606
  H      4.261301    -4.979804    -0.305217
  H     -5.961334    -3.945750     0.276204
  H     -7.478881    -1.737541     0.140400
  H     -6.283570     3.416694     0.107514
  H     -4.261287     4.979879     0.304186
  H     -1.827533    -0.871341    -1.091909
  H      0.845277    -1.164250    -1.190208
  H      0.860799     4.584774    -0.563089
  C      3.338756     4.684003    -0.269139
  N      3.386442     5.811014    -0.500368
  C      7.222082    -0.988789     0.061567
  N      8.337713    -1.268866     0.016736
  N      1.552407    -5.194186     0.012525
  H      2.366853    -5.745540     0.221969
  H      0.814669    -5.667570    -0.484712
  C     -3.338720    -4.683902     0.270002
  N     -3.386411    -5.810834     0.501578
  C     -7.222070     0.988773    -0.062002
  N     -8.337712     1.268816    -0.017251
  N     -1.552409     5.194190    -0.012302
  H     -0.814637     5.667365     0.485076
  H     -2.366847     5.745665    -0.221434
  H     -0.860710    -4.584878     0.563134
64
id_28_30_maxcontrast_2_NH_S_CCN_CCN_CNOO SCF Done: -2948.00668350 A.U.
  C     -0.794815    -3.352134    -0.266689
  C     -0.350945    -2.029864    -0.720542
  C      0.991062    -1.995317    -0.701402
  C      1.470532    -3.302661    -0.283411
  C      2.747845    -3.776345    -0.162855
  C      3.955254    -2.977408    -0.235800
  C      5.299692    -3.567006    -0.258382
  C      6.154710    -2.534564    -0.231227
  C      5.328745    -1.330538    -0.176643
  C      5.781883    -0.059601     0.007445
  C      4.995269     1.144962     0.151652
  C      5.466712     2.335260     0.652266
  C      4.498015     3.348215     0.699955
  C      3.276327     2.951798     0.216844
  C      2.080889     3.773198     0.057990
  C      0.794832     3.352099     0.266820
  C      0.350942     2.029847     0.720692
  C     -0.991064     1.995251     0.701383
  C     -1.470518     3.302565     0.283294
  C     -2.747828     3.776266     0.162648
  C     -3.955260     2.977366     0.235382
  C     -5.299696     3.567012     0.257534
  C     -6.154736     2.534591     0.230362
  C     -5.328796     1.330527     0.176190
  C     -5.781943     0.059571    -0.007740
  C     -4.995314    -1.145033    -0.151607
  C     -5.466757    -2.335500    -0.651831
  C     -4.497999    -3.348411    -0.699287
  C     -3.276304    -2.951758    -0.216390
  C     -2.080857    -3.773140    -0.057675
  N      0.355388    -4.067226    -0.058782
  N      3.983478    -1.669221    -0.211447
  S      3.327552     1.288216    -0.294262
  N     -0.355371     4.067169     0.058828
  N     -3.983531     1.669175     0.211217
  S     -3.327599    -1.288052     0.294244
  H     -1.012598    -1.239381    -1.030928
  H      1.647894    -1.184530    -0.966205
  H      5.523311    -4.622444    -0.280285
  H      7.233404    -2.555715    -0.228015
  H      6.488147     2.464594     0.981973
  H      4.697786     4.346069     1.054297
  H     -5.523282     4.622462     0.279188
  H     -7.233429     2.555766     0.226903
  H     -6.488213    -2.464973    -0.981417
  H     -4.697730    -4.346399    -1.053300
  H     -1.647905     1.184466     0.966170
  H      1.012582     1.239411     1.031223
  H      0.330288    -5.031293     0.249687
  C      2.902452    -5.166923     0.115541
  N      2.999984    -6.291055     0.337361
  C      7.199581     0.121031     0.125000
  N      8.332662     0.278779     0.225251
  N      2.305799     5.152498    -0.391635
  O      3.438568     5.507633    -0.630634
  O      1.333624     5.891593    -0.511668
  C     -2.902364     5.166870    -0.115667
  N     -2.999849     6.291017    -0.337433
  C     -7.199623    -0.121059    -0.125504
  N     -8.332690    -0.278819    -0.225903
  N     -2.305776    -5.152336     0.392313
  O     -1.333749    -5.891850     0.511004
  O     -3.438366    -5.506951     0.632880
  H     -0.330302     5.031087    -0.250105
62
id_28_30_maxcontrast_2_NH_S_CCN_CCN_COH SCF Done: -2689.49016681 A.U.
  C     -0.302252     3.176501     0.263471
  C      0.006320     1.845804     0.664547
  C      1.361466     1.688929     0.661857
  C      1.950187     2.921945     0.251984
  C      3.301659     3.275173     0.059679
  C      4.374174     2.358842     0.058873
  C      5.789118     2.769963    -0.080826
  C      6.507620     1.644188    -0.073012
  C      5.534829     0.545074     0.046968
  C      5.826052    -0.789948    -0.008791
  C      4.846070    -1.856724    -0.012837
  C      5.113112    -3.197172    -0.193316
  C      3.961613    -3.996611    -0.196373
  C      2.802933    -3.275893    -0.008190
  C      1.477432    -3.833573     0.054431
  C      0.296999    -3.184986    -0.171014
  C     -0.006610    -1.858307    -0.613073
  C     -1.355781    -1.700754    -0.604440
  C     -1.947900    -2.938079    -0.178570
  C     -3.305853    -3.286729    -0.039104
  C     -4.373292    -2.365962    -0.101078
  C     -5.795866    -2.770738    -0.040326
  C     -6.507699    -1.642219    -0.098292
  C     -5.524418    -0.547457    -0.166785
  C     -5.814174     0.790162    -0.135214
  C     -4.836768     1.854534    -0.074279
  C     -5.119485     3.202088     0.046811
  C     -3.978066     4.002445     0.137199
  C     -2.805040     3.277736     0.081991
  C     -1.496443     3.848028     0.136698
  N      0.934369     3.804423     0.063751
  N      4.263011     1.039495     0.147912
  S      3.146335    -1.581372     0.176021
  N     -0.934878    -3.798335     0.053734
  N     -4.252392    -1.046773    -0.189159
  S     -3.128190     1.575892    -0.098716
  H     -0.716073     1.109871     0.977625
  H      1.933819     0.821121     0.934146
  H      6.136318     3.788103    -0.170867
  H      7.576955     1.525589    -0.156673
  H      6.115023    -3.574887    -0.339299
  H      3.984487    -5.062869    -0.382352
  H     -6.151558    -3.787096     0.034444
  H     -7.579583    -1.518815    -0.079848
  H     -6.131519     3.579748     0.078271
  H     -3.991913     5.076820     0.245246
  H     -1.932009    -0.837205    -0.882500
  H      0.719092    -1.124060    -0.921905
  H      1.071931     4.665025    -0.447616
  C      3.547941     4.649612    -0.198134
  N      3.651663     5.777385    -0.412635
  C      7.190369    -1.191442    -0.126132
  N      8.282482    -1.539167    -0.219419
  O      1.363974    -5.144413     0.360124
  H      2.170487    -5.456276     0.784647
  C     -3.578666    -4.655485     0.226546
  N     -3.726646    -5.776528     0.447509
  C     -7.183740     1.191959    -0.108509
  N     -8.280836     1.535629    -0.088275
  O     -1.492827     5.192343     0.001842
  H     -0.713326     5.571943     0.423044
  H     -1.044098    -4.751100     0.370550
58
id_28_30_maxcontrast_2_NH_S_CCN_CF_CF SCF Done: -2751.58337490 A.U.
  C      0.016038     3.235382     0.240859
  C      0.237785     1.845969     0.580918
  C      1.561576     1.605827     0.558264
  C      2.250661     2.833380     0.206037
  C      3.600866     3.051100     0.039027
  C      4.609088     2.010373     0.056802
  C      6.051152     2.271257     0.015764
  C      6.655761     1.068534     0.027268
  C      5.583480     0.090237     0.063727
  C      5.686544    -1.256579     0.029176
  C      4.636576    -2.235339     0.002190
  C      4.809164    -3.598378    -0.012375
  C      3.596510    -4.309992    -0.051222
  C      2.496648    -3.485870    -0.073305
  C      1.129538    -3.928225    -0.069107
  C     -0.016063    -3.235533    -0.240778
  C     -0.237788    -1.846113    -0.580961
  C     -1.561579    -1.605986    -0.558448
  C     -2.250681    -2.833536    -0.206112
  C     -3.600863    -3.051140    -0.038983
  C     -4.609102    -2.010339    -0.057038
  C     -6.051146    -2.271193    -0.016558
  C     -6.655737    -1.068446    -0.028142
  C     -5.583432    -0.090174    -0.064106
  C     -5.686446     1.256644    -0.029466
  C     -4.636492     2.235336    -0.002186
  C     -4.809115     3.598411     0.012774
  C     -3.596519     4.309995     0.051808
  C     -2.496620     3.485838     0.073620
  C     -1.129565     3.928170     0.069470
  N      1.282065     3.787480     0.070387
  N      4.349844     0.726171     0.086771
  S      2.955516    -1.812119    -0.029168
  N     -1.282098    -3.787613    -0.070325
  N     -4.349805    -0.726147    -0.086766
  S     -2.955492     1.812184     0.029035
  H     -0.533003     1.140741     0.843919
  H      2.080081     0.689622     0.774540
  H      6.511314     3.247260    -0.016267
  H      7.711206     0.848286     0.005115
  H      5.786237    -4.058094     0.003809
  H      3.521024    -5.387147    -0.059998
  H     -6.511374    -3.247177     0.015102
  H     -7.711199    -0.848239    -0.006457
  H     -5.786211     4.058083    -0.003271
  H     -3.521001     5.387146     0.060879
  H     -2.080145    -0.689829    -0.774797
  H      0.533024    -1.140890    -0.843896
  H      1.451613     4.739065    -0.217553
  C      4.007445     4.389430    -0.213207
  N      4.279918     5.490031    -0.416342
  F      6.914829    -1.796539     0.005977
  F      0.989588    -5.249754     0.180130
  C     -4.007578    -4.389362     0.213627
  N     -4.280208    -5.489862     0.417076
  F     -6.914733     1.796625    -0.006486
  F     -0.989569     5.249757    -0.179441
  H     -1.451634    -4.739164     0.217742
58
id_28_30_maxcontrast_2_NH_S_CCN_CH_CF SCF Done: -2553.08739295 A.U.
  C     -0.417917     3.203433    -0.229136
  C     -0.460129     1.797127    -0.557634
  C     -1.743949     1.389907    -0.535682
  C     -2.582293     2.522465    -0.196288
  C     -3.955549     2.570831    -0.039770
  C     -4.816560     1.412034    -0.054407
  C     -6.286067     1.490298    -0.006191
  C     -6.726729     0.222844    -0.019540
  C     -5.536939    -0.625270    -0.060047
  C     -5.505766    -1.976515    -0.026988
  C     -4.334248    -2.806692    -0.004554
  C     -4.318284    -4.183272     0.019016
  C     -3.025996    -4.735518     0.053421
  C     -2.040487    -3.776809     0.063961
  C     -0.629912    -4.039303     0.061430
  C      0.417917    -3.203433     0.229137
  C      0.460129    -1.797127     0.557637
  C      1.743949    -1.389907     0.535685
  C      2.582293    -2.522465     0.196289
  C      3.955549    -2.570831     0.039772
  C      4.816560    -1.412035     0.054407
  C      6.286067    -1.490298     0.006187
  C      6.726729    -0.222844     0.019535
  C      5.536939     0.625270     0.060045
  C      5.505766     1.976515     0.026985
  C      4.334248     2.806692     0.004554
  C      4.318284     4.183272    -0.019014
  C      3.025996     4.735518    -0.053419
  C      2.040488     3.776810    -0.063962
  C      0.629912     4.039304    -0.061431
  N     -1.746571     3.590543    -0.062542
  N     -4.398918     0.170838    -0.088972
  S     -2.715562    -2.177206     0.013227
  N      1.746571    -3.590542     0.062542
  N      4.398918    -0.170839     0.088974
  S      2.715562     2.177206    -0.013229
  H      0.395694     1.194056    -0.811381
  H     -2.142647     0.413768    -0.743417
  H     -6.863243     2.401853     0.030231
  H     -7.747576    -0.128117     0.005229
  H     -5.225314    -4.772304     0.011691
  H     -2.812835    -5.794218     0.068891
  H      6.863242    -2.401853    -0.030236
  H      7.747575     0.128118    -0.005237
  H      5.225314     4.772305    -0.011688
  H      2.812835     5.794218    -0.068887
  H      2.142647    -0.413768     0.743420
  H     -0.395694    -1.194057     0.811386
  H     -2.038639     4.515823     0.213011
  C     -4.528715     3.849336     0.195104
  N     -4.937582     4.909635     0.384916
  F     -0.318051    -5.332571    -0.175426
  C      4.528715    -3.849336    -0.195101
  N      4.937581    -4.909637    -0.384912
  F      0.318051     5.332572     0.175424
  H      2.038638    -4.515821    -0.213016
  H      6.450659     2.508145     0.002028
  H     -6.450659    -2.508145    -0.002034
62
id_28_30_maxcontrast_2_NH_S_CCN_CNHH_CF SCF Done: -2663.79922994 A.U.
  C      0.034120     3.152758    -0.316150
  C     -0.217416     1.760241    -0.633197
  C     -1.546870     1.551234    -0.615166
  C     -2.211286     2.799160    -0.284098
  C     -3.545122     3.047957    -0.090453
  C     -4.601623     2.045439    -0.073668
  C     -6.008884     2.362085     0.052786
  C     -6.660937     1.174086     0.078513
  C     -5.646230     0.157598    -0.035110
  C     -5.813031    -1.209763    -0.003358
  C     -4.715293    -2.163126    -0.035806
  C     -4.832971    -3.508775    -0.287248
  C     -3.615835    -4.208215    -0.222294
  C     -2.552863    -3.390355     0.078477
  C     -1.185819    -3.828636     0.121548
  C     -0.034078    -3.152839     0.315810
  C      0.217528    -1.760563     0.633832
  C      1.546981    -1.551525     0.615602
  C      2.211319    -2.799212     0.283481
  C      3.545137    -3.047959     0.089588
  C      4.601650    -2.045477     0.073367
  C      6.008955    -2.362044    -0.052801
  C      6.660993    -1.174022    -0.077859
  C      5.646219    -0.157599     0.035780
  C      5.813005     1.209767     0.004568
  C      4.715214     2.163099     0.036847
  C      4.832743     3.508631     0.288903
  C      3.615618     4.208093     0.223438
  C      2.552867     3.390328    -0.078334
  C      1.185832     3.828668    -0.122145
  N     -1.215927     3.738162    -0.174108
  N     -4.398964     0.746972    -0.130133
  S     -3.058155    -1.741992     0.274060
  N      1.215935    -3.738117     0.172984
  N      4.398931    -0.747033     0.130131
  S      3.058300     1.742073    -0.274360
  H      0.539603     1.029536    -0.865677
  H     -2.086915     0.641417    -0.810552
  H     -6.432621     3.352584     0.120175
  H     -7.727301     1.034232     0.180897
  H     -5.768755    -3.978857    -0.555084
  H     -3.506144    -5.264995    -0.412404
  H      6.432744    -3.352506    -0.120435
  H      7.727391    -1.034119    -0.179807
  H      5.768352     3.978602     0.557539
  H      3.505808     5.264794     0.413905
  H      2.087055    -0.641825     0.811492
  H     -0.539450    -1.030076     0.867140
  H     -1.359459     4.689784     0.125765
  C     -3.903062     4.399347     0.174096
  N     -4.138347     5.506919     0.385595
  N     -7.060221    -1.767366     0.011081
  H     -7.849961    -1.147023     0.070633
  H     -7.176207    -2.654157     0.472266
  F     -1.043058    -5.150091    -0.157799
  C      3.902988    -4.399205    -0.175809
  N      4.138207    -5.506661    -0.387989
  N      7.060198     1.767472    -0.009042
  H      7.849969     1.147155    -0.068566
  H      7.176287     2.654303    -0.470151
  F      1.043072     5.150303     0.156325
  H      1.359400    -4.689535    -0.127565
62
id_28_30_maxcontrast_2_NH_S_CCN_CNOO_CF SCF Done: -2962.05790357 A.U.
  C     -0.384283    -3.122860    -0.229912
  C     -0.008526    -1.776224    -0.568107
  C      1.340661    -1.692805    -0.556871
  C      1.873630    -2.989867    -0.214809
  C      3.202568    -3.391931    -0.071550
  C      4.320073    -2.509303    -0.086414
  C      5.716956    -2.984003    -0.023249
  C      6.489415    -1.894708    -0.047019
  C      5.565754    -0.746388    -0.104540
  C      5.867268     0.577921    -0.038448
  C      4.937159     1.682452     0.018528
  C      5.221216     3.032455     0.029989
  C      4.079547     3.844862     0.060254
  C      2.908800     3.124556     0.084950
  C      1.598719     3.696149     0.078080
  C      0.381891     3.124879     0.244489
  C      0.001662     1.778803     0.579947
  C     -1.347261     1.695398     0.550314
  C     -1.875637     2.991782     0.198304
  C     -3.202130     3.393317     0.033718
  C     -4.319953     2.510520     0.030563
  C     -5.715730     2.985400    -0.054456
  C     -6.488490     1.896029    -0.051961
  C     -5.566049     0.747710     0.016605
  C     -5.867766    -0.577615     0.023010
  C     -4.938412    -1.684476     0.055839
  C     -5.219753    -3.034686     0.091487
  C     -4.077457    -3.845899     0.041434
  C     -2.909345    -3.125165    -0.035169
  C     -1.598353    -3.694589    -0.044747
  N      0.813208    -3.817833    -0.061149
  N      4.261171    -1.192635    -0.135109
  S      3.218714     1.416094     0.048591
  N     -0.813078     3.819636     0.058331
  N     -4.262096     1.194271     0.080865
  S     -3.221971    -1.416746    -0.034836
  H     -0.694879    -0.985059    -0.821088
  H      1.962801    -0.845246    -0.779834
  H      6.023320    -4.017765     0.027000
  H      7.563997    -1.837497    -0.028587
  H      6.226952     3.419591     0.037452
  H      4.105695     4.924631     0.066156
  H     -6.021448     4.019425    -0.103301
  H     -7.561680     1.839181    -0.110033
  H     -6.222516    -3.420968     0.171851
  H     -4.101309    -4.925384     0.068995
  H     -1.972336     0.848377     0.766897
  H      0.685221     0.988900     0.844476
  H      0.877296    -4.789640     0.205271
  C      3.420435    -4.779748     0.145640
  N      3.524346    -5.912928     0.323563
  N      7.296701     0.934626     0.010741
  O      8.049662     0.358826    -0.748698
  O      7.636833     1.783425     0.811827
  F      1.586080     5.020869    -0.160667
  C     -3.416419     4.780365    -0.191779
  N     -3.517563     5.913080    -0.374232
  N     -7.296351    -0.938263    -0.008802
  O     -8.010167    -0.366317    -0.807113
  O     -7.674070    -1.788293     0.774099
  F     -1.580427    -5.017954     0.200738
  H     -0.873458     4.790853    -0.211079
60
id_28_30_maxcontrast_2_NH_S_CCN_COH_CF SCF Done: -2703.53992050 A.U.
  C     -0.039843     3.210641     0.207657
  C      0.199509     1.823893     0.552340
  C      1.526120     1.602024     0.534059
  C      2.201356     2.837456     0.182449
  C      3.546041     3.072854     0.029907
  C      4.579994     2.052155     0.071088
  C      6.008102     2.349276     0.126244
  C      6.641024     1.158207     0.152719
  C      5.598954     0.155328     0.095677
  C      5.763248    -1.195093     0.056411
  C      4.700020    -2.174768    -0.042726
  C      4.864935    -3.524220    -0.254422
  C      3.657041    -4.244071    -0.291688
  C      2.558612    -3.437571    -0.125552
  C      1.194386    -3.891018    -0.096367
  C      0.040562    -3.204964    -0.225052
  C     -0.198786    -1.811301    -0.544350
  C     -1.524835    -1.587414    -0.512088
  C     -2.199797    -2.826524    -0.170040
  C     -3.541004    -3.063315     0.002484
  C     -4.583030    -2.047911    -0.018830
  C     -6.004229    -2.351172     0.023327
  C     -6.645856    -1.160896     0.004866
  C     -5.612188    -0.151433    -0.040886
  C     -5.763174     1.208488    -0.029400
  C     -4.695169     2.179133    -0.015034
  C     -4.867222     3.542066    -0.038334
  C     -3.658761     4.258729    -0.008525
  C     -2.557231     3.437395     0.044448
  C     -1.193426     3.889125     0.034731
  N      1.216950     3.778751     0.038643
  N      4.351448     0.760466     0.048570
  S      3.016935    -1.779565     0.098504
  N     -1.215063    -3.772363    -0.050036
  N     -4.365491    -0.753590    -0.056010
  S     -3.011789     1.763225     0.043633
  H     -0.563085     1.109402     0.813923
  H      2.056322     0.693298     0.752775
  H      6.444366     3.336501     0.146327
  H      7.700155     0.961670     0.198963
  H      5.825309    -3.994737    -0.419440
  H      3.585623    -5.310258    -0.446862
  H     -6.439765    -3.337993     0.062739
  H     -7.717157    -1.016118     0.032695
  H     -5.845814     3.996654    -0.076376
  H     -3.585450     5.335716    -0.029677
  H     -2.055503    -0.675528    -0.718468
  H      0.565180    -1.097232    -0.804542
  H      1.373176     4.731619    -0.251535
  C      3.933319     4.418551    -0.217434
  N      4.189456     5.523782    -0.416553
  O      7.031217    -1.666986     0.068442
  H      7.042882    -2.576687     0.379013
  F      1.072787    -5.225022     0.107535
  C     -3.921062    -4.409637     0.257412
  N     -4.175117    -5.514478     0.461631
  O     -6.976514     1.790655    -0.026076
  H     -7.664112     1.118923    -0.070164
  F     -1.065284     5.212206    -0.225470
  H     -1.370557    -4.729858     0.224641
60
id_28_30_maxcontrast_2_NH_S_CF_CCN_CCN SCF Done: -2737.51875228 A.U.
  C     -0.665256    -3.206628    -0.224000
  C     -0.218809    -1.863297    -0.562079
  C      1.126156    -1.832714    -0.542075
  C      1.604069    -3.153499    -0.201112
  C      2.871824    -3.586681    -0.033244
  C      4.087592    -2.819898    -0.041849
  C      5.424337    -3.403771     0.006503
  C      6.277446    -2.360776    -0.004766
  C      5.450799    -1.163387    -0.044920
  C      5.869678     0.140483    -0.009536
  C      5.037799     1.309142     0.013475
  C      5.476096     2.616563     0.051262
  C      4.440900     3.558771     0.087553
  C      3.185857     2.986805     0.084964
  C      1.932453     3.716337     0.063191
  C      0.665256     3.206614     0.224099
  C      0.218771     1.863255     0.562043
  C     -1.126199     1.832739     0.542119
  C     -1.604069     3.153574     0.201276
  C     -2.871829     3.586729     0.033431
  C     -4.087594     2.819872     0.041946
  C     -5.424315     3.403753    -0.006439
  C     -6.277437     2.360761     0.004705
  C     -5.450805     1.163363     0.044829
  C     -5.869664    -0.140510     0.009334
  C     -5.037794    -1.309156    -0.013678
  C     -5.476075    -2.616602    -0.051579
  C     -4.440897    -3.558784    -0.087812
  C     -3.185827    -2.986821    -0.085068
  C     -1.932457    -3.716345    -0.063109
  N      0.479313    -3.948431    -0.065298
  N      4.114339    -1.508379    -0.072979
  S      3.297040     1.255519     0.019806
  N     -0.479298     3.948476     0.065516
  N     -4.114337     1.508360     0.072944
  S     -3.297040    -1.255528    -0.019833
  H     -0.867217    -1.046076    -0.825602
  H      1.781080    -1.006365    -0.758288
  H      5.651720    -4.457092     0.041125
  H      7.356073    -2.380181     0.021212
  H      6.526031     2.875989     0.055514
  H      4.597815     4.627781     0.113514
  H     -5.651732     4.457072    -0.040879
  H     -7.356063     2.380222    -0.021278
  H     -6.526017    -2.875994    -0.055983
  H     -4.597763    -4.627801    -0.113829
  H     -1.781193     1.006437     0.758309
  H      0.867157     1.046000     0.825506
  H      0.498190    -4.915102     0.222525
  F      3.035581    -4.905861     0.208164
  C      7.283334     0.378475     0.018437
  N      8.413807     0.579338     0.039584
  C      2.013622     5.116062    -0.187301
  N      2.027655     6.249385    -0.387869
  F     -3.035685     4.905924    -0.207800
  C     -7.283320    -0.378505    -0.018791
  N     -8.413787    -0.579379    -0.040059
  C     -2.013596    -5.116044     0.187577
  N     -2.027594    -6.249339     0.388307
  H     -0.498129     4.915220    -0.222059
62
id_28_30_maxcontrast_2_NH_S_CF_CCN_CNHH SCF Done: -2663.80262123 A.U.
  C      0.688229     3.084324    -0.315245
  C      0.297966     1.853924    -0.833001
  C     -1.096926     1.779878    -0.760487
  C     -1.547438     2.970266    -0.207954
  C     -2.866499     3.444796     0.074731
  C     -4.037293     2.770158     0.073904
  C     -5.363768     3.323426     0.285905
  C     -6.215760     2.284284     0.194963
  C     -5.389667     1.102448    -0.051019
  C     -5.866365    -0.257126    -0.122516
  C     -5.041253    -1.357806    -0.122966
  C     -5.479195    -2.728440    -0.084014
  C     -4.475446    -3.622764     0.017894
  C     -3.163909    -3.044778     0.043935
  C     -1.981748    -3.717617     0.143974
  C     -0.688232    -3.084481     0.315162
  C     -0.297929    -1.854274     0.833354
  C      1.096924    -1.780104     0.760549
  C      1.547423    -2.970245     0.207378
  C      2.866501    -3.444634    -0.075485
  C      4.037343    -2.770037    -0.074452
  C      5.363794    -3.323285    -0.286518
  C      6.215796    -2.284157    -0.195240
  C      5.389752    -1.102404     0.050946
  C      5.866400     0.257166     0.122827
  C      5.041239     1.357805     0.123338
  C      5.479161     2.728482     0.084841
  C      4.475329     3.622736    -0.016962
  C      3.163830     3.044545    -0.043352
  C      1.981740     3.717396    -0.143786
  N     -0.452159     3.753023     0.040223
  N     -4.116220     1.399131    -0.135616
  S     -3.297726    -1.275726    -0.089383
  N      0.452129    -3.752993    -0.040816
  N      4.116262    -1.399071     0.135379
  S      3.297709     1.275736     0.089517
  H      0.952446     1.106198    -1.246838
  H     -1.734237     0.973005    -1.077044
  H     -5.591443     4.361406     0.470330
  H     -7.290361     2.290956     0.296091
  H     -6.530416    -2.979058    -0.099381
  H     -4.651816    -4.686313     0.111283
  H      5.591528    -4.361216    -0.471121
  H      7.290401    -2.290857    -0.296331
  H      6.530373     2.979094     0.100312
  H      4.651474     4.686334    -0.110075
  H      1.734348    -0.973425     1.077393
  H     -0.952470    -1.106878     1.247712
  H     -0.465538     4.633436     0.530701
  F     -2.897131     4.760039     0.381436
  C     -7.274452    -0.471900    -0.120560
  N     -8.412262    -0.645608    -0.118870
  N     -1.907216    -5.103563     0.013321
  H     -2.770185    -5.575764    -0.203762
  H     -1.381260    -5.574341     0.737382
  F      2.897163    -4.759784    -0.382606
  C      7.274479     0.472011     0.121036
  N      8.412279     0.645770     0.119493
  N      1.907080     5.103447    -0.013142
  H      1.382392     5.574103    -0.738220
  H      2.769906     5.575429     0.204923
  H      0.465445    -4.633090    -0.531862
60
id_28_30_maxcontrast_2_NH_S_CF_CNOO_CF SCF Done: -2976.09227294 A.U.
  C     -0.582868    -3.124184    -0.215352
  C     -0.151740    -1.786159    -0.558163
  C      1.194698    -1.748439    -0.545229
  C      1.682361    -3.066149    -0.200488
  C      2.970405    -3.486542    -0.040697
  C      4.152040    -2.708901    -0.048999
  C      5.501076    -3.285110     0.047459
  C      6.351455    -2.251010     0.011607
  C      5.517944    -1.041840    -0.085092
  C      5.902974     0.263409    -0.035976
  C      5.045529     1.423856    -0.003477
  C      5.406827     2.753610    -0.008181
  C      4.314076     3.635730     0.016810
  C      3.103286     2.988806     0.052409
  C      1.820771     3.632153     0.045218
  C      0.580602     3.127125     0.223839
  C      0.145605     1.790747     0.568273
  C     -1.200592     1.753000     0.540082
  C     -1.684428     3.068949     0.182815
  C     -2.970087     3.488221     0.003963
  C     -4.151807     2.709995    -0.003521
  C     -5.499923     3.285936    -0.116069
  C     -6.350221     2.251218    -0.100989
  C     -5.517653     1.042251     0.000627
  C     -5.902745    -0.262981     0.023008
  C     -5.046315    -1.424453     0.072159
  C     -5.405527    -2.754141     0.114318
  C     -4.312350    -3.635573     0.067678
  C     -3.103877    -2.988580    -0.012354
  C     -1.820622    -3.630406    -0.022810
  N      0.584446    -3.868148    -0.059623
  N      4.186167    -1.392634    -0.126065
  S      3.309762     1.265868     0.028573
  N     -0.584697     3.870365     0.051179
  N     -4.186511     1.394151     0.071165
  S     -3.312230    -1.265535    -0.015449
  H     -0.807486    -0.971336    -0.815221
  H      1.844902    -0.921218    -0.768961
  H      5.728278    -4.336346     0.124229
  H      7.427165    -2.272475     0.045785
  H      6.433868     3.081240    -0.005316
  H      4.405169     4.711782     0.012069
  H     -5.726743     4.337521    -0.189165
  H     -7.424120     2.271949    -0.172201
  H     -6.429960    -3.080183     0.193397
  H     -4.401582    -4.711310     0.099884
  H     -1.853111     0.926834     0.760867
  H      0.799076     0.977790     0.837104
  H      0.614396    -4.827614     0.242403
  F      3.136219    -4.818033     0.198083
  N      7.352618     0.524806     0.024304
  O      8.072981    -0.115851    -0.715457
  O      7.742156     1.363802     0.812945
  F      1.879502     4.959687    -0.214841
  F     -3.133002     4.818487    -0.244011
  N     -7.351520    -0.530474    -0.013246
  O     -8.022230     0.075614    -0.824397
  O     -7.788968    -1.342341     0.778788
  F     -1.874685    -4.957899     0.237943
  H     -0.611077     4.828399    -0.255638
60
id_28_30_maxcontrast_2_NH_S_CH_CCN_CCN SCF Done: -2539.02523900 A.U.
  C      0.888531    -3.159158     0.196474
  C      0.327683    -1.858747     0.536986
  C     -1.012407    -1.945730     0.511999
  C     -1.387735    -3.307542     0.165574
  C     -2.618568    -3.852727     0.005883
  C     -3.860537    -3.132515     0.026745
  C     -5.170093    -3.798307    -0.020801
  C     -6.091958    -2.822719    -0.009826
  C     -5.342413    -1.568661     0.029865
  C     -5.858000    -0.304951    -0.006075
  C     -5.109660     0.928693    -0.023520
  C     -5.643058     2.195457    -0.068580
  C     -4.675985     3.213923    -0.092548
  C     -3.386941     2.736287    -0.072347
  C     -2.188582     3.559221    -0.035399
  C     -0.888531     3.159156    -0.196477
  C     -0.327683     1.858740    -0.536971
  C      1.012408     1.945725    -0.511988
  C      1.387735     3.307542    -0.165583
  C      2.618569     3.852729    -0.005900
  C      3.860537     3.132516    -0.026755
  C      5.170094     3.798308     0.020793
  C      6.091958     2.822719     0.009828
  C      5.342413     1.568661    -0.029860
  C      5.857999     0.304951     0.006088
  C      5.109659    -0.928693     0.023532
  C      5.643058    -2.195456     0.068606
  C      4.675985    -3.213922     0.092569
  C      3.386941    -2.736288     0.072350
  C      2.188582    -3.559222     0.035391
  N     -0.194561    -3.994313     0.034156
  N     -3.985785    -1.824749     0.059405
  S     -3.371482     1.000395    -0.007183
  N      0.194561     3.994313    -0.034169
  N      3.985785     1.824750    -0.059409
  S      3.371482    -1.000396     0.007173
  H      0.906742    -0.990878     0.802269
  H     -1.738274    -1.180826     0.727401
  H     -5.330714    -4.865651    -0.053830
  H     -7.167155    -2.910827    -0.034832
  H     -6.708915     2.376757    -0.085838
  H     -4.912108     4.268422    -0.121132
  H      5.330714     4.865652     0.053817
  H      7.167155     2.910827     0.034838
  H      6.708915    -2.376756     0.085879
  H      4.912108    -4.268421     0.121163
  H      1.738275     1.180818    -0.727378
  H     -0.906740     0.990866    -0.802239
  H     -0.116133    -4.953583    -0.266710
  C     -7.283712    -0.169240    -0.041217
  N     -8.425665    -0.047646    -0.068460
  C     -2.380761     4.947279     0.229715
  N     -2.478716     6.074146     0.441424
  C      7.283711     0.169241     0.041240
  N      8.425663     0.047647     0.068490
  C      2.380761    -4.947276    -0.229741
  N      2.478718    -6.074140    -0.441466
  H      0.116132     4.953592     0.266666
  H      2.686777     4.919237     0.177563
  H     -2.686775    -4.919234    -0.177591
62
id_28_30_maxcontrast_2_NH_S_CH_CCN_CNHH SCF Done: -2465.30054547 A.U.
  C      0.884754     3.045051    -0.258034
  C      0.406130     1.850379    -0.784003
  C     -0.989995     1.877694    -0.710093
  C     -1.365394     3.092955    -0.149061
  C     -2.650257     3.664917     0.126415
  C     -3.842293     3.025501     0.110020
  C     -5.144344     3.655352     0.326259
  C     -6.062364     2.680732     0.229587
  C     -5.307989     1.446290    -0.022994
  C     -5.874445     0.127672    -0.099139
  C     -5.119584    -1.028293    -0.117360
  C     -5.645830    -2.363751    -0.081374
  C     -4.698292    -3.323379    -0.002523
  C     -3.356432    -2.831925     0.005466
  C     -2.215406    -3.582433     0.085024
  C     -0.884753    -3.045053     0.258035
  C     -0.406128    -1.850384     0.784010
  C      0.989997    -1.877698     0.710094
  C      1.365394    -3.092955     0.149053
  C      2.650257    -3.664916    -0.126431
  C      3.842292    -3.025500    -0.110036
  C      5.144342    -3.655349    -0.326283
  C      6.062363    -2.680729    -0.229608
  C      5.307989    -1.446289     0.022986
  C      5.874445    -0.127672     0.099138
  C      5.119584     1.028293     0.117373
  C      5.645830     2.363751     0.081393
  C      4.698292     3.323380     0.002542
  C      3.356432     2.831924    -0.005453
  C      2.215406     3.582431    -0.085022
  N     -0.211125     3.793254     0.096030
  N     -4.018819     1.662603    -0.107001
  N      0.211124    -3.793253    -0.096039
  N      4.018819    -1.662602     0.106994
  H      1.005287     1.061802    -1.206513
  H     -1.681760     1.121474    -1.036977
  H     -5.306586     4.705864     0.518025
  H     -7.134651     2.751628     0.330603
  H     -6.711097    -2.545559    -0.081321
  H     -4.942914    -4.373859     0.086669
  H      5.306584    -4.705859    -0.518058
  H      7.134650    -2.751624    -0.330628
  H      6.711097     2.545559     0.081337
  H      4.942913     4.373859    -0.086652
  H      1.681763    -1.121480     1.036980
  H     -1.005284    -1.061810     1.206527
  H     -0.147004     4.640871     0.637513
  C     -7.292583     0.003577    -0.080404
  N     -8.439233    -0.098233    -0.065676
  N     -2.242666    -4.966053    -0.065134
  H     -3.140266    -5.375568    -0.268034
  H     -1.725756    -5.483606     0.632459
  C      7.292583    -0.003577     0.080393
  N      8.439233     0.098234     0.065658
  N      2.242666     4.966053     0.065127
  H      1.725758     5.483601    -0.632472
  H      3.140266     5.375569     0.268027
  H      0.147001    -4.640867    -0.637526
  H      2.666980    -4.724885    -0.362185
  H     -2.666981     4.724889     0.362161
  S      3.377419     1.058093     0.108668
  S     -3.377419    -1.058093    -0.108635
56
id_28_30_maxcontrast_2_NH_S_CH_CH_CH SCF Done: -2170.12643759 A.U.
  C      1.908262     3.100558    -0.092402
  C      3.211119     3.439256     0.079714
  C      4.318050     2.518962     0.048845
  N      4.219639     1.211627    -0.013994
  C      5.514502     0.716024    -0.001684
  C      5.809818    -0.607457    -0.012858
  C      4.884530    -1.698028    -0.028768
  C      5.211533    -3.035600    -0.051561
  C      4.097965    -3.892414    -0.052032
  C      2.892774    -3.223726    -0.020465
  C      1.596079    -3.851774    -0.047109
  C      0.380189    -3.281131     0.118264
  C      0.002063    -1.916997     0.466343
  C     -1.335365    -1.810506     0.448639
  C     -1.908259    -3.100529     0.091634
  C     -3.211095    -3.439139    -0.080789
  C     -4.318057    -2.518922    -0.049242
  N     -4.219622    -1.211592     0.013552
  C     -5.514488    -0.716015     0.002256
  C     -5.809816     0.607459     0.013895
  C     -4.884542     1.698039     0.029285
  C     -5.211502     3.035617     0.052664
  C     -4.097939     3.892419     0.052719
  C     -2.892747     3.223754     0.020286
  C     -1.596091     3.851856     0.046299
  C     -0.380189     3.281156    -0.118768
  C     -0.002117     1.916755    -0.465856
  C      1.335305     1.810269    -0.448285
  C      5.721898     2.945195     0.106426
  C      6.461550     1.821740     0.066607
  C     -5.721931    -2.945189    -0.105779
  C     -6.461572    -1.821746    -0.065335
  N      0.829122     3.956531     0.030098
  N     -0.829105    -3.956365    -0.031368
  S     -3.154056     1.504668     0.007018
  S      3.154072    -1.504712    -0.007674
  H     -0.696951     1.137893    -0.731355
  H      1.943966     0.950767    -0.668403
  H      3.453637     4.478071     0.276033
  H      6.066187     3.967655     0.163776
  H      7.537432     1.728904     0.088066
  H      6.857375    -0.891099    -0.000393
  H      6.237873    -3.378405    -0.067028
  H      4.165558    -4.971917    -0.071366
  H      1.621429    -4.918942    -0.247098
  H      0.696880    -1.138374     0.732598
  H     -1.944033    -0.951143     0.669311
  H     -3.453565    -4.477831    -0.277848
  H     -6.066250    -3.967651    -0.162895
  H     -7.537473    -1.728951    -0.085974
  H     -6.857386     0.891099     0.002344
  H     -1.621509     4.919155     0.245596
  H     -6.237832     3.378417     0.068907
  H     -4.165509     4.971918     0.072409
  H      0.898999     4.883663     0.412958
  H     -0.898889    -4.883259    -0.414819
60
id_28_30_maxcontrast_2_NH_S_CH_CH_CNOO SCF Done: -2579.12779791 A.U.
  C      2.115955    -2.779537    -0.257346
  C      1.197408    -1.737481    -0.726569
  C     -0.055810    -2.222121    -0.696815
  C     -0.004186    -3.602336    -0.253043
  C     -0.981323    -4.515486    -0.078993
  C     -2.403783    -4.276854    -0.129289
  C     -3.392095    -5.349574    -0.057782
  C     -4.596233    -4.745597    -0.035211
  C     -4.330588    -3.317326    -0.080324
  C     -5.257331    -2.335761     0.067604
  C     -5.060787    -0.926333     0.134868
  C     -6.015958    -0.022348     0.544608
  C     -5.566380     1.303667     0.589754
  C     -4.255575     1.446306     0.191868
  C     -3.483354     2.677836     0.049447
  C     -2.116056     2.779742     0.257434
  C     -1.197592     1.737475     0.726420
  C      0.055680     2.221971     0.696693
  C      0.004221     3.602264     0.253159
  C      0.981384     4.515402     0.079172
  C      2.403811     4.276724     0.129357
  C      3.392107     5.349464     0.058116
  C      4.596248     4.745505     0.035365
  C      4.330587     3.317237     0.080196
  C      5.257333     2.335679    -0.067796
  C      5.060825     0.926273    -0.135168
  C      6.016077     0.022288    -0.544875
  C      5.566510    -1.303643    -0.589919
  C      4.255573    -1.446047    -0.191916
  C      3.483285    -2.677573    -0.049332
  N      1.343659    -3.871668    -0.040480
  N     -2.964835    -3.090823    -0.160119
  S     -3.579542    -0.101869    -0.237896
  N     -1.343622     3.871767     0.040617
  N      2.964845     3.090749     0.159972
  S      3.579823     0.101565     0.237411
  H      1.499629    -0.758803    -1.055246
  H     -0.972500    -1.726650    -0.969802
  H     -3.173695    -6.406694    -0.022483
  H     -5.573083    -5.202100     0.023560
  H     -7.015699    -0.326645     0.825335
  H     -6.183958     2.135652     0.880757
  H      3.173717     6.406599     0.023107
  H      5.573086     5.202049    -0.023284
  H      7.015829     0.326589    -0.825557
  H      6.183758    -2.135877    -0.880826
  H      0.972312     1.726299     0.969514
  H     -1.499941     0.758745     1.054835
  H      1.755065    -4.722886     0.317737
  H     -0.681229    -5.528208     0.169584
  H     -6.288291    -2.651649     0.195104
  N     -4.205903     3.855623    -0.368282
  O     -3.577625     4.900464    -0.573646
  O     -5.413004     3.795464    -0.510594
  H      0.681301     5.528153    -0.169280
  H      6.288299     2.651541    -0.195276
  N      4.205746    -3.855348     0.368581
  O      3.577235    -4.899746     0.575543
  O      5.413009    -3.795631     0.509527
  H     -1.754961     4.723350    -0.316771
60
id_28_30_maxcontrast_2_NH_S_CH_CNOO_CF SCF Done: -2777.59679591 A.U.
  C     -0.493633    -3.199248    -0.168095
  C     -0.100742    -1.837101    -0.503571
  C      1.239870    -1.746064    -0.500453
  C      1.781925    -3.048096    -0.167536
  C      3.077448    -3.413653    -0.009001
  C      4.241837    -2.588388    -0.026566
  C      5.609744    -3.109897     0.037486
  C      6.418260    -2.038354    -0.002985
  C      5.537929    -0.869713    -0.072954
  C      5.865797     0.450423    -0.033041
  C      4.984375     1.582945    -0.003399
  C      5.320703     2.920730    -0.019262
  C      4.211838     3.778339    -0.008656
  C      3.002663     3.118683     0.029675
  C      1.713991     3.759338     0.011969
  C      0.491620     3.201768     0.175823
  C      0.094969     1.841816     0.515978
  C     -1.245547     1.750595     0.497281
  C     -1.783727     3.049920     0.147409
  C     -3.076609     3.413910    -0.033707
  C     -4.241306     2.588509    -0.031646
  C     -5.607606     3.108828    -0.131405
  C     -6.416500     2.036992    -0.107965
  C     -5.537916     0.869635    -0.008137
  C     -5.866020    -0.450028     0.031046
  C     -4.984907    -1.582884     0.079355
  C     -5.318694    -2.920008     0.140284
  C     -4.209384    -3.776890     0.105434
  C     -3.002872    -3.117700     0.013457
  C     -1.713761    -3.757367     0.010551
  N      0.707578    -3.893756    -0.035476
  N      4.216642    -1.276970    -0.089135
  S      3.249675     1.399985     0.028754
  N     -0.707791     3.895139     0.023691
  N     -4.217358     1.278045     0.043598
  S     -3.252501    -1.399625    -0.018612
  H     -0.785924    -1.044835    -0.753134
  H      1.856999    -0.892474    -0.720894
  H      5.882665    -4.151330     0.096825
  H      7.494962    -2.018177     0.008293
  H      6.341996     3.268342    -0.017728
  H      4.289608     4.856958    -0.020592
  H     -5.879361     4.149590    -0.205917
  H     -7.491278     2.015328    -0.172953
  H     -6.337017    -3.265405     0.226670
  H     -4.284852    -4.854759     0.151807
  H     -1.865279     0.898768     0.717361
  H      0.778028     1.052400     0.780411
  H      0.789682    -4.840923     0.293291
  F      3.305885    -4.734228     0.232776
  N      7.311500     0.762256     0.008828
  O      8.028265     0.209922    -0.800203
  O      7.689966     1.548838     0.853010
  F     -3.300945     4.732305    -0.291263
  N     -7.310449    -0.765819     0.017587
  O     -7.991663    -0.256603    -0.847736
  O     -7.722863    -1.514356     0.880499
  H     -0.785796     4.839092    -0.315171
  H     -1.746620    -4.824541     0.206881
  H      1.749975     4.826587    -0.183455
70
id_28_30_maxcontrast_2_NH_S_CNHH_CCHHH_CNOO SCF Done: -2768.45167286 A.U.
  C     -1.138186     2.980961     0.224537
  C     -0.564015     1.829228     0.779561
  C      0.823597     1.959961     0.696989
  C      1.099964     3.182965     0.096016
  C      2.308431     3.912676    -0.104270
  C      3.602664     3.364292    -0.055914
  C      4.820933     4.112905    -0.005106
  C      5.824479     3.191451     0.057581
  C      5.183819     1.908232     0.041698
  C      5.863351     0.632903     0.086007
  C      5.229251    -0.571087     0.040813
  C      5.848623    -1.861631     0.091406
  C      5.015565    -2.916064     0.009085
  C      3.626307    -2.548704    -0.098298
  C      2.532302    -3.389405    -0.115166
  C      1.138183    -2.980962    -0.224509
  C      0.564020    -1.829244    -0.779571
  C     -0.823593    -1.959977    -0.697017
  C     -1.099967    -3.182966    -0.096017
  C     -2.308438    -3.912674     0.104260
  C     -3.602669    -3.364289     0.055884
  C     -4.820938    -4.112903     0.005061
  C     -5.824484    -3.191450    -0.057634
  C     -5.183824    -1.908230    -0.041743
  C     -5.863356    -0.632902    -0.086056
  C     -5.229254     0.571087    -0.040846
  C     -5.848622     1.861634    -0.091427
  C     -5.015562     2.916064    -0.009078
  C     -3.626307     2.548699     0.098312
  C     -2.532306     3.389403     0.115195
  N     -0.113997     3.772157    -0.180967
  N      3.857925     2.026658    -0.023750
  S      3.472136    -0.797776    -0.105194
  N      0.113990    -3.772151     0.180999
  N     -3.857931    -2.026654     0.023720
  S     -3.472139     0.797771     0.105185
  H     -1.092939     1.010018     1.233824
  H      1.569070     1.271906     1.056838
  H      4.939444     5.186356     0.028139
  H      6.882183     3.392694     0.118659
  H      6.916175    -1.984280     0.192541
  H      5.339887    -3.940694     0.017983
  H     -4.939446    -5.186354    -0.028181
  H     -6.882187    -3.392694    -0.118725
  H     -6.916172     1.984289    -0.192572
  H     -5.339884     3.940694    -0.017963
  H     -1.569064    -1.271927    -1.056881
  H      1.092951    -1.010042    -1.233840
  H     -0.298661     4.611704    -0.710444
  N      2.172046     5.234546    -0.361956
  H      2.991300     5.785089    -0.552186
  H      1.354498     5.730981    -0.048424
  N      2.776501    -4.817336    -0.014158
  O      3.786176    -5.294474    -0.496681
  O      1.940558    -5.516298     0.566485
  N     -2.172055    -5.234541     0.361955
  H     -1.354494    -5.730975     0.048453
  H     -2.991306    -5.785086     0.552191
  N     -2.776507     4.817335     0.014212
  O     -1.940512     5.516323    -0.566326
  O     -3.786165     5.294467     0.496777
  H      0.298649    -4.611677     0.710513
  C     -7.364890    -0.708721    -0.183803
  H     -7.768013    -1.245933     0.677688
  H     -7.846739     0.262419    -0.225317
  H     -7.654351    -1.266930    -1.076851
  C      7.364887     0.708722     0.183726
  H      7.846734    -0.262419     0.225273
  H      7.767993     1.245898    -0.677796
  H      7.654369     1.266967     1.076744
68
id_28_30_maxcontrast_2_NH_S_CNHH_CCN_CCHHH SCF Done: -2543.86356247 A.U.
  C     -0.530810     3.300905     0.196976
  C     -0.119533     1.976289     0.636876
  C      1.225236     1.892299     0.613600
  C      1.761839     3.149559     0.145243
  C      3.050265     3.559370    -0.047739
  C      4.187375     2.676044     0.007950
  C      5.571560     3.165140     0.078765
  C      6.353568     2.074201     0.081912
  C      5.445882     0.931126     0.017062
  C      5.805851    -0.386499    -0.001715
  C      4.926343    -1.527786    -0.042552
  C      5.329985    -2.841835    -0.064686
  C      4.267231    -3.756109    -0.082517
  C      3.021625    -3.162593    -0.083959
  C      1.756035    -3.872046    -0.034143
  C      0.530806    -3.301157    -0.195970
  C      0.119594    -1.976823    -0.636829
  C     -1.225162    -1.892696    -0.613460
  C     -1.761832    -3.149572    -0.144100
  C     -3.050282    -3.559222     0.049063
  C     -4.187394    -2.675947    -0.007461
  C     -5.571524    -3.165109    -0.078845
  C     -6.353564    -2.074194    -0.082870
  C     -5.445946    -0.931071    -0.017967
  C     -5.805940     0.386557     0.000148
  C     -4.926440     1.527828     0.041302
  C     -5.330033     2.841904     0.062461
  C     -4.267247     3.756126     0.080994
  C     -3.021653     3.162569     0.084001
  C     -1.756011     3.871955     0.035312
  N      0.669381     3.992102    -0.021365
  N      4.135822     1.362121    -0.028889
  S      3.189448    -1.426081    -0.045982
  N     -0.669418    -3.992035     0.023111
  N     -4.135895    -1.362010     0.028885
  S     -3.189555     1.426024     0.046754
  H     -0.789332     1.207335     0.983067
  H      1.840927     1.059120     0.906136
  H      5.861187     4.201272     0.143866
  H      7.429831     2.018009     0.138019
  H      6.372395    -3.129402    -0.063569
  H      4.418763    -4.824386    -0.089473
  H     -5.861071    -4.201282    -0.143672
  H     -7.429796    -2.018054    -0.139602
  H     -6.372422     3.129536     0.060087
  H     -4.418768     4.824407     0.087199
  H     -1.840824    -1.059687    -0.906554
  H      0.789469    -1.208232    -0.983691
  H      0.714822     4.745360    -0.687351
  N      3.339236     4.921875    -0.266285
  H      3.742394     5.159348    -1.161070
  H      2.621816     5.568317     0.021478
  C      7.206815    -0.686161     0.028097
  N      8.327173    -0.940669     0.050994
  N     -3.339308    -4.921569     0.268485
  H     -2.621878    -5.568234    -0.018751
  H     -3.742624    -5.158432     1.163359
  C     -7.206882     0.686217    -0.030763
  N     -8.327224     0.940713    -0.054541
  H     -0.714878    -4.744896     0.689537
  C      1.850193    -5.348857     0.258465
  H      2.168425    -5.540879     1.287595
  H      0.903960    -5.858152     0.085788
  H      2.577890    -5.827161    -0.399214
  C     -1.849717     5.349010    -0.256248
  H     -0.903762     5.858062    -0.081266
  H     -2.165903     5.541942    -1.285856
  H     -2.578677     5.826772     0.400384
64
id_28_30_maxcontrast_2_NH_S_CNHH_CCN_CCN SCF Done: -2649.76216511 A.U.
  C      0.536354    -3.058486     0.255906
  C      0.113615    -1.839044     0.774351
  C     -1.285967    -1.825041     0.743995
  C     -1.713059    -3.029954     0.210687
  C     -3.024824    -3.580995     0.011258
  C     -4.188289    -2.817752    -0.043606
  C     -5.539181    -3.306535    -0.047463
  C     -6.341493    -2.207196    -0.052219
  C     -5.451116    -1.079485    -0.051302
  C     -5.840341     0.317211    -0.026385
  C     -4.987539     1.377597    -0.038135
  C     -5.370798     2.766474     0.052081
  C     -4.340753     3.627070     0.050707
  C     -3.049501     2.988914    -0.058707
  C     -1.852628     3.644533    -0.069767
  C     -0.536388     3.058401    -0.255816
  C     -0.113817     1.838394    -0.773031
  C      1.285753     1.824434    -0.743253
  C      1.713061     3.029970    -0.211564
  C      3.024880     3.581139    -0.012542
  C      4.188332     2.817876     0.042645
  C      5.539281     3.306616     0.047366
  C      6.341528     2.207256     0.052521
  C      5.451126     1.079556     0.051012
  C      5.840290    -0.317102     0.026358
  C      4.987508    -1.377524     0.038292
  C      5.370757    -2.766390    -0.051459
  C      4.340722    -3.626997    -0.049752
  C      3.049454    -2.988814     0.059330
  C      1.852640    -3.644579     0.070323
  N     -0.583088    -3.772929    -0.062006
  N     -4.181292    -1.444649    -0.050784
  S     -3.233331     1.239637    -0.146522
  N      0.583206     3.773265     0.060736
  N      4.181320     1.444791     0.049698
  S      3.233169    -1.239645     0.146591
  H      0.745932    -1.061570     1.167240
  H     -1.940640    -1.044523     1.087975
  H     -5.869304    -4.334690    -0.013889
  H     -7.419998    -2.172123    -0.045330
  H     -6.410871     3.052751     0.126601
  H     -4.436388     4.701802     0.118464
  H      5.869605     4.334720     0.014256
  H      7.420040     2.172152     0.046479
  H      6.410840    -3.052669    -0.125847
  H      4.436329    -4.701761    -0.116993
  H      1.940277     1.043578    -1.086707
  H     -0.746178     1.060417    -1.164841
  H     -0.566089    -4.626240    -0.600418
  N     -3.078983    -4.929307    -0.158763
  H     -3.974740    -5.356780    -0.325149
  H     -2.401380    -5.508059     0.311597
  C     -7.242455     0.595791     0.037556
  N     -8.369743     0.814228     0.087463
  C     -1.854907     5.059125     0.127060
  N     -1.784200     6.194194     0.303173
  N      3.079021     4.929537     0.156893
  H      2.401398     5.508070    -0.313676
  H      3.974843     5.357039     0.322799
  C      7.242409    -0.595736    -0.037452
  N      8.369692    -0.814216    -0.087245
  C      1.855115    -5.059227    -0.126084
  N      1.784617    -6.194348    -0.301954
  H      0.566477     4.627045     0.598416
62
id_28_30_maxcontrast_2_NH_S_CNHH_CCN_CF SCF Done: -2663.76366652 A.U.
  C      0.379864    -3.183449     0.234953
  C     -0.028249    -1.861606     0.661978
  C     -1.373820    -1.798836     0.636257
  C     -1.896158    -3.072578     0.184231
  C     -3.190364    -3.479948    -0.012859
  C     -4.305522    -2.577417     0.013130
  C     -5.706583    -3.032464     0.040720
  C     -6.461647    -1.924460     0.030020
  C     -5.523901    -0.799686    -0.002984
  C     -5.840797     0.528716    -0.017291
  C     -4.899455     1.626918    -0.029832
  C     -5.216271     2.964343     0.013721
  C     -4.093898     3.810618     0.004996
  C     -2.907746     3.119981    -0.054806
  C     -1.603023     3.714896    -0.025447
  C     -0.379866     3.183226    -0.234560
  C      0.028286     1.861313    -0.661325
  C      1.373842     1.798607    -0.635587
  C      1.896146     3.072491    -0.183800
  C      3.190405     3.479979     0.012944
  C      4.305505     2.577494    -0.013007
  C      5.706627     3.032580    -0.040249
  C      6.461676     1.924586    -0.029688
  C      5.523912     0.799774     0.002889
  C      5.840871    -0.528599     0.017063
  C      4.899486    -1.626879     0.029401
  C      5.216305    -2.964241    -0.014171
  C      4.093868    -3.810593    -0.005416
  C      2.907759    -3.120031     0.054505
  C      1.602969    -3.715018     0.025375
  N     -0.798607    -3.896427     0.029117
  N     -4.227125    -1.261653    -0.016885
  S     -3.175129     1.402922    -0.086048
  N      0.798552     3.895990    -0.028389
  N      4.227146     1.261710     0.016685
  S      3.175083    -1.402849     0.085751
  H      0.642239    -1.079677     0.978919
  H     -2.002304    -0.969107     0.906353
  H     -6.019002    -4.062850     0.087555
  H     -7.537432    -1.842279     0.056682
  H     -6.237649     3.316646     0.054872
  H     -4.142472     4.888475     0.046690
  H      6.018947     4.063012    -0.086611
  H      7.537463     1.842362    -0.056191
  H      6.237664    -3.316580    -0.055412
  H      4.142532    -4.888445    -0.047124
  H      2.002360     0.968831    -0.905434
  H     -0.642157     1.079215    -0.977942
  H     -0.816070    -4.752294    -0.499784
  N     -3.490185    -4.846140    -0.226856
  H     -3.753664    -5.100250    -1.168858
  H     -2.827506    -5.496116     0.167752
  C     -7.224629     0.890258    -0.005674
  N     -8.332358     1.196677     0.004289
  F     -1.615486     5.032612     0.311662
  N      3.490194     4.846283     0.226931
  H      2.828276     5.496215    -0.169042
  H      3.751844     5.100676     1.169380
  C      7.224683    -0.890154     0.005522
  N      8.332402    -1.196627    -0.004365
  F      1.615462    -5.032631    -0.312158
  H      0.816116     4.753560     0.497666
62
id_28_30_maxcontrast_2_NH_S_CNHH_CCN_CH SCF Done: -2465.31048185 A.U.
  C      0.280959     3.094251    -0.219981
  C     -0.056850     1.853025    -0.750994
  C     -1.451228     1.738922    -0.732408
  C     -1.966372     2.904869    -0.191159
  C     -3.317136     3.345403     0.028401
  C     -4.408866     2.496358     0.083608
  C     -5.799861     2.869004     0.113235
  C     -6.506186     1.708624     0.097763
  C     -5.523266     0.653907     0.060815
  C     -5.799074    -0.771686     0.005826
  C     -4.852586    -1.752137    -0.005090
  C     -5.112617    -3.171499    -0.121899
  C     -4.009245    -3.933945    -0.130998
  C     -2.773015    -3.194759    -0.002205
  C     -1.544501    -3.751737     0.016341
  C     -0.280959    -3.094251     0.219989
  C      0.056849    -1.853027     0.751012
  C      1.451226    -1.738927     0.732438
  C      1.966372    -2.904871     0.191180
  C      3.317135    -3.345402    -0.028386
  C      4.408864    -2.496357    -0.083601
  C      5.799859    -2.869004    -0.113229
  C      6.506184    -1.708624    -0.097765
  C      5.523265    -0.653906    -0.060821
  C      5.799074     0.771686    -0.005840
  C      4.852587     1.752138     0.005077
  C      5.112618     3.171500     0.121880
  C      4.009247     3.933946     0.130982
  C      2.773017     3.194760     0.002197
  C      1.544502     3.751738    -0.016344
  N     -0.894102     3.729852     0.086592
  N     -4.292927     1.122198     0.058641
  S     -3.122187    -1.459249     0.107181
  N      0.894103    -3.729847    -0.086582
  N      4.292926    -1.122196    -0.058641
  S      3.122187     1.459249    -0.107185
  H      0.633685     1.126011    -1.143750
  H     -2.047534     0.915652    -1.082576
  H     -6.214942     3.866664     0.110462
  H     -7.578072     1.582872     0.100069
  H     -6.123953    -3.544584    -0.205105
  H     -4.011452    -5.012722    -0.216278
  H      6.214940    -3.866664    -0.110450
  H      7.578071    -1.582872    -0.100075
  H      6.123955     3.544585     0.205080
  H      4.011455     5.012724     0.216258
  H      2.047532    -0.915658     1.082610
  H     -0.633689    -1.126013     1.143764
  H     -0.955197     4.545547     0.675134
  N     -3.465476     4.695943     0.227387
  H     -4.400689     5.033818     0.387198
  H     -2.897210     5.305605    -0.340863
  C     -7.169998    -1.167311    -0.062994
  N     -8.275210    -1.481171    -0.116991
  N      3.465475    -4.695944    -0.227372
  H      2.897233    -5.305604     0.340907
  H      4.400688    -5.033814    -0.387197
  C      7.169999     1.167311     0.062971
  N      8.275211     1.481171     0.116961
  H      0.955207    -4.545577    -0.675074
  H     -1.503111    -4.828130    -0.126280
  H      1.503113     4.828132     0.126272
66
id_28_30_maxcontrast_2_NH_S_CNHH_CCN_CNHH SCF Done: -2576.01597778 A.U.
  C      0.501914     3.120083    -0.299773
  C      0.115197     1.936920    -0.915644
  C     -1.284436     1.865732    -0.864637
  C     -1.743060     3.006214    -0.226201
  C     -3.070938     3.501481     0.045514
  C     -4.201852     2.717365     0.072154
  C     -5.569017     3.175236     0.153607
  C     -6.345337     2.065950     0.113281
  C     -5.430642     0.948758     0.014598
  C     -5.811569    -0.448038    -0.038482
  C     -4.936168    -1.499375    -0.042959
  C     -5.313325    -2.891174    -0.070352
  C     -4.275194    -3.744292    -0.027341
  C     -2.984336    -3.112660     0.034103
  C     -1.786182    -3.753571     0.070298
  C     -0.501893    -3.120131     0.300136
  C     -0.115124    -1.937195     0.916393
  C      1.284507    -1.865970     0.865261
  C      1.743069    -3.006228     0.226377
  C      3.070846    -3.501378    -0.045935
  C      4.201756    -2.717280    -0.072703
  C      5.568951    -3.175164    -0.154550
  C      6.345294    -2.065922    -0.114205
  C      5.430601    -0.948699    -0.015039
  C      5.811635     0.448063     0.038185
  C      4.936242     1.499415     0.042948
  C      5.313356     2.891221     0.070497
  C      4.275186     3.744321     0.027817
  C      2.984337     3.112658    -0.033572
  C      1.786121     3.753485    -0.069711
  N     -0.641085     3.767377     0.087611
  N     -4.174506     1.336291    -0.010637
  S     -3.190972    -1.342929     0.022482
  N      0.641050    -3.767226    -0.087651
  N      4.174492    -1.336213     0.010546
  S      3.191046     1.342915    -0.022177
  H      0.773940     1.220641    -1.376990
  H     -1.917820     1.087947    -1.253617
  H     -5.918581     4.196633     0.199084
  H     -7.422575     2.005393     0.140124
  H     -6.352884    -3.185416    -0.102586
  H     -4.403513    -4.818112    -0.000665
  H      5.918384    -4.196591    -0.200346
  H      7.422520    -2.005305    -0.141387
  H      6.352909     3.185507     0.102555
  H      4.403409     4.818153     0.001269
  H      1.917903    -1.088305     1.254466
  H     -0.773890    -1.221117     1.378032
  H     -0.633974     4.543230     0.732195
  N     -3.134289     4.848746     0.328451
  H     -4.046823     5.223879     0.530929
  H     -2.560848     5.455079    -0.238445
  C     -7.206208    -0.744480    -0.072290
  N     -8.332194    -0.981304    -0.099081
  N     -1.677797    -5.131437    -0.184758
  H     -2.530162    -5.577756    -0.484726
  H     -1.224816    -5.654442     0.554021
  N      3.134096    -4.848631    -0.329238
  H      2.561328    -5.455041     0.238267
  H      4.046649    -5.223550    -0.532008
  C      7.206284     0.744467     0.071815
  N      8.332275     0.981279     0.098499
  N      1.677686     5.131354     0.185723
  H      1.225433     5.654680    -0.553289
  H      2.529927     5.577369     0.486515
  H      0.634128    -4.543193    -0.732084
66
id_28_30_maxcontrast_2_NH_S_CNHH_CCN_CNOO SCF Done: -2874.29810864 A.U.
  C     -1.060193     3.055796     0.269060
  C     -0.502053     1.933633     0.883340
  C      0.889760     2.048613     0.799267
  C      1.175469     3.235488     0.140877
  C      2.404745     3.935421    -0.102835
  C      3.669673     3.344245    -0.079155
  C      4.926352     4.036484    -0.077757
  C      5.888189     3.074965    -0.014635
  C      5.181960     1.826894     0.015839
  C      5.791101     0.515839     0.070192
  C      5.139396    -0.677916     0.039237
  C      5.773032    -1.968555     0.096237
  C      4.935044    -3.012997     0.016609
  C      3.541235    -2.633440    -0.096220
  C      2.453080    -3.455671    -0.129689
  C      1.060211    -3.055803    -0.268802
  C      0.502031    -1.933586    -0.882942
  C     -0.889776    -2.048610    -0.798822
  C     -1.175426    -3.235537    -0.140517
  C     -2.404743    -3.935375     0.103187
  C     -3.669672    -3.344201     0.079347
  C     -4.926330    -4.036475     0.077832
  C     -5.888182    -3.074964     0.014493
  C     -5.182013    -1.826918    -0.016023
  C     -5.791103    -0.515854    -0.070649
  C     -5.139389     0.677907    -0.039710
  C     -5.772994     1.968548    -0.096871
  C     -4.935005     3.012985    -0.016983
  C     -3.541220     2.633383     0.096141
  C     -2.453073     3.455639     0.129827
  N     -0.027364     3.825521    -0.168044
  N      3.867771     1.989950    -0.020275
  S      3.393756    -0.870003    -0.099642
  N      0.027416    -3.825619     0.168253
  N     -3.867800    -1.989900     0.020364
  S     -3.393742     0.869981     0.099499
  H     -1.042581     1.145943     1.379031
  H      1.628627     1.373839     1.194927
  H      5.092442     5.103929    -0.078376
  H      6.958625     3.206904     0.017168
  H      6.846099    -2.058600     0.195720
  H      5.250047    -4.041859     0.026047
  H     -5.092362    -5.103928     0.078515
  H     -6.958605    -3.206960    -0.017506
  H     -6.846036     2.058624    -0.196589
  H     -5.249971     4.041859    -0.026458
  H     -1.628694    -1.373905    -1.194511
  H      1.042470    -1.145834    -1.378628
  H     -0.186236     4.632658    -0.752625
  N      2.287592     5.256481    -0.379175
  H      3.114488     5.787100    -0.594574
  H      1.500030     5.775786    -0.027200
  C      7.220453     0.480045     0.158044
  N      8.367121     0.457455     0.229328
  N      2.691753    -4.898912    -0.015593
  O      3.648508    -5.389860    -0.574736
  O      1.897928    -5.555761     0.652421
  N     -2.287617    -5.256397     0.379728
  H     -1.499930    -5.775670     0.028006
  H     -3.114489    -5.786988     0.595212
  C     -7.220438    -0.480039    -0.158836
  N     -8.367086    -0.457449    -0.230427
  N     -2.691791     4.898892     0.015869
  O     -1.897758     5.555970    -0.651641
  O     -3.648821     5.389668     0.574740
  H      0.186300    -4.632503     0.753186
64
id_28_30_maxcontrast_2_NH_S_CNHH_CCN_COH SCF Done: -2615.76401574 A.U.
  C     -0.913072    -2.951970    -0.115203
  C     -0.354039    -1.823543    -0.704796
  C      1.035365    -1.990741    -0.704501
  C      1.315072    -3.217866    -0.122649
  C      2.554654    -3.927325     0.088904
  C      3.792439    -3.322944     0.114661
  C      5.078596    -3.977207     0.161353
  C      6.009650    -2.993062     0.124558
  C      5.268334    -1.752717     0.057095
  C      5.841158    -0.423297    -0.018191
  C      5.114245     0.734422    -0.060065
  C      5.663034     2.064405    -0.169372
  C      4.739205     3.041426    -0.203888
  C      3.380884     2.576125    -0.113273
  C      2.272587     3.356218    -0.145362
  C      0.913072     2.951970     0.115203
  C      0.354039     1.823543     0.704796
  C     -1.035365     1.990741     0.704501
  C     -1.315072     3.217866     0.122649
  C     -2.554654     3.927325    -0.088904
  C     -3.792439     3.322944    -0.114661
  C     -5.078596     3.977207    -0.161353
  C     -6.009650     2.993062    -0.124558
  C     -5.268334     1.752717    -0.057095
  C     -5.841158     0.423297     0.018191
  C     -5.114245    -0.734422     0.060065
  C     -5.663034    -2.064405     0.169372
  C     -4.739205    -3.041426     0.203888
  C     -3.380884    -2.576125     0.113273
  C     -2.272587    -3.356218     0.145362
  N      3.968628    -1.951851     0.055812
  N     -3.968628     1.951851    -0.055812
  H     -0.893935    -0.986217    -1.113035
  H      1.777854    -1.314975    -1.089096
  H      5.275221    -5.039367     0.186908
  H      7.084298    -3.092661     0.131884
  H      6.731272     2.224158    -0.210432
  H      5.002122     4.091235    -0.247023
  H     -5.275221     5.039367    -0.186908
  H     -7.084298     3.092661    -0.131884
  H     -6.731272    -2.224158     0.210432
  H     -5.002122    -4.091235     0.247023
  H     -1.777854     1.314975     1.089096
  H      0.893935     0.986217     1.113035
  N     -2.413832     5.277196    -0.316010
  H     -3.259926     5.800710    -0.472627
  H     -1.733537     5.762380     0.249894
  N      2.413832    -5.277196     0.316010
  H      1.733537    -5.762380    -0.249894
  H      3.259926    -5.800710     0.472627
  S      3.363474     0.801617     0.013715
  S     -3.363474    -0.801617    -0.013715
  C     -7.262668     0.320411     0.067032
  N     -8.409892     0.238724     0.105755
  C      7.262668    -0.320411    -0.067032
  N      8.409892    -0.238724    -0.105755
  N     -0.113654     3.790688    -0.213355
  N      0.113654    -3.790688     0.213355
  H      0.010017     4.631977    -0.753477
  H     -0.010017    -4.631977     0.753477
  O      2.342214     4.693594    -0.434872
  H      3.169850     4.887648    -0.883147
  O     -2.342214    -4.693594     0.434872
  H     -3.169850    -4.887648     0.883147
64
id_28_30_maxcontrast_2_NH_S_CNHH_CF_CNOO SCF Done: -2888.35487117 A.U.
  C     -1.254313     3.090871     0.258601
  C     -0.639133     1.970427     0.842353
  C      0.738763     2.142927     0.753371
  C      0.976072     3.363259     0.124305
  C      2.166483     4.104337    -0.094140
  C      3.470922     3.552627    -0.042466
  C      4.696164     4.289759     0.018151
  C      5.695312     3.358405     0.074841
  C      5.032919     2.095647     0.044011
  C      5.662474     0.820265     0.071569
  C      5.123241    -0.424914     0.022954
  C      5.865873    -1.634894     0.069599
  C      5.118221    -2.759419    -0.010753
  C      3.705932    -2.509465    -0.110390
  C      2.664416    -3.427335    -0.120551
  C      1.254357    -3.090987    -0.257726
  C      0.639298    -1.970952    -0.842425
  C     -0.738602    -2.143385    -0.753605
  C     -0.976045    -3.363295    -0.123735
  C     -2.166531    -4.104208     0.094703
  C     -3.470968    -3.552498     0.042019
  C     -4.696112    -4.289703    -0.019294
  C     -5.695263    -3.358357    -0.076737
  C     -5.032969    -2.095593    -0.045570
  C     -5.662471    -0.820209    -0.073493
  C     -5.123232     0.424960    -0.024442
  C     -5.865744     1.634997    -0.071135
  C     -5.118087     2.759452     0.010262
  C     -3.705884     2.509392     0.110723
  C     -2.664405     3.427288     0.121790
  N     -0.258632     3.907255    -0.161715
  N      3.703266     2.218546    -0.023753
  S      3.405324    -0.777334    -0.119277
  N      0.258583    -3.907036     0.163018
  N     -3.703312    -2.218446     0.023066
  S     -3.405304     0.777244     0.119146
  H     -1.137498     1.146856     1.321498
  H      1.506964     1.487511     1.125356
  H      4.821767     5.361896     0.062820
  H      6.758491     3.524876     0.140201
  H      6.942636    -1.629461     0.161132
  H      5.521980    -3.754670    -0.007009
  H     -4.821572    -5.361844    -0.064217
  H     -6.758389    -3.524884    -0.142852
  H     -6.942435     1.629688    -0.163529
  H     -5.521804     3.754728     0.006667
  H     -1.506755    -1.488233    -1.126163
  H      1.137743    -1.147697    -1.322027
  H     -0.482970     4.742970    -0.683508
  N      2.035203     5.416752    -0.369303
  H      2.848497     5.962899    -0.595547
  H      1.197680     5.916749    -0.121453
  F      7.002387     0.875102     0.160288
  N      2.986918    -4.827443     0.027775
  O      4.070960    -5.245613    -0.335988
  O      2.141361    -5.577050     0.531698
  N     -2.035499    -5.416472     0.370718
  H     -1.197856    -5.916712     0.123756
  H     -2.848884    -5.962353     0.597303
  F     -7.002347    -0.874983    -0.163030
  N     -2.986979     4.827425    -0.025573
  O     -2.141626     5.577423    -0.529212
  O     -4.070968     5.245252     0.338849
  H      0.482940    -4.742509     0.685185
64
id_28_30_maxcontrast_2_NH_S_CNHH_CH_CNOO SCF Done: -2689.85454469 A.U.
  C      1.653494    -2.878645     0.258691
  C      0.896898    -1.861726     0.854878
  C     -0.447800    -2.223824     0.773761
  C     -0.517128    -3.457565     0.136989
  C     -1.599312    -4.360045    -0.083718
  C     -2.957587    -3.994709    -0.038867
  C     -4.074168    -4.892641     0.003823
  C     -5.184487    -4.102448     0.072613
  C     -4.705662    -2.752569     0.064958
  C     -5.527548    -1.584910     0.112200
  C     -5.140535    -0.289719     0.067151
  C     -6.027956     0.829884     0.124235
  C     -5.438149     2.038286     0.038381
  C     -4.000240     1.971048    -0.080750
  C     -3.097672     3.013538    -0.112121
  C     -1.653507     2.878635    -0.258655
  C     -0.896923     1.861696    -0.854823
  C      0.447778     2.223788    -0.773721
  C      0.517117     3.457546    -0.136983
  C      1.599304     4.360031     0.083683
  C      2.957581     3.994697     0.038815
  C      4.074158     4.892634    -0.003909
  C      5.184479     4.102445    -0.072700
  C      4.705661     2.752564    -0.065015
  C      5.527546     1.584906    -0.112246
  C      5.140530     0.289717    -0.067171
  C      6.027943    -0.829892    -0.124232
  C      5.438127    -2.038288    -0.038350
  C      4.000221    -1.971035     0.080776
  C      3.097663    -3.013530     0.112158
  N      0.776570    -3.825103    -0.162246
  N     -3.374724    -2.700017     0.000262
  S     -3.479291     0.288980    -0.089383
  N     -0.776577     3.825097     0.162255
  N      3.374723     2.700008    -0.000295
  S      3.479280    -0.288965     0.089386
  H      1.282160    -0.979163     1.333726
  H     -1.297434    -1.683670     1.153543
  H     -4.053956    -5.972721     0.027865
  H     -6.216138    -4.416716     0.130992
  H     -7.096067     0.688422     0.229171
  H     -5.966164     2.974274     0.047783
  H      4.053941     5.972714    -0.027974
  H      6.216128     4.416716    -0.131099
  H      7.096055    -0.688441    -0.229179
  H      5.966133    -2.974284    -0.047730
  H      1.297406     1.683620    -1.153496
  H     -1.282193     0.979125    -1.333650
  H      1.097433    -4.613373    -0.705043
  N     -1.271889    -5.642850    -0.356841
  H     -1.999820    -6.304525    -0.564797
  H     -0.386462    -6.017239    -0.058532
  N     -3.610218     4.365212     0.017426
  O     -4.719079     4.636296    -0.402854
  O     -2.894346     5.210891     0.560655
  N      1.271884     5.642841     0.356789
  H      0.386455     6.017222     0.058476
  H      1.999822     6.304523     0.564699
  N      3.610259    -4.365184    -0.017360
  O      2.894420    -5.210918    -0.560546
  O      4.719151    -4.636186     0.402893
  H     -1.097431     4.613378     0.705041
  H     -6.597275    -1.755995     0.190384
  H      6.597272     1.755988    -0.190445
68
id_28_30_maxcontrast_2_NH_S_CNHH_CNHH_CNOO SCF Done: -2800.57640090 A.U.
  C     -1.172415     3.077371     0.126415
  C     -0.589321     1.869103     0.623134
  C      0.775500     2.009532     0.589834
  C      1.076684     3.292660     0.082505
  C      2.269170     3.991788    -0.020978
  C      3.583758     3.397977     0.114634
  C      4.770169     4.116630     0.457391
  C      5.779100     3.191353     0.452475
  C      5.165658     1.952993     0.101118
  C      5.817428     0.706404    -0.067594
  C      5.164055    -0.549403    -0.221371
  C      5.767926    -1.722741    -0.643810
  C      4.938679    -2.834786    -0.628767
  C      3.647214    -2.550741    -0.192407
  C      2.544418    -3.458751     0.006849
  C      1.172387    -3.077373    -0.125505
  C      0.589289    -1.869460    -0.623155
  C     -0.775505    -2.009960    -0.590003
  C     -1.076724    -3.292778    -0.081852
  C     -2.269202    -3.991810     0.021933
  C     -3.583731    -3.398055    -0.114764
  C     -4.769854    -4.116884    -0.458077
  C     -5.778837    -3.191627    -0.454127
  C     -5.165704    -1.953132    -0.102832
  C     -5.817527    -0.706500     0.065133
  C     -5.164192     0.549240     0.219756
  C     -5.768248     1.722349     0.642446
  C     -4.939022     2.834443     0.628502
  C     -3.647289     2.550819     0.192691
  C     -2.544481     3.458960    -0.005680
  N     -0.146187     3.892489    -0.185322
  N      3.830536     2.104042    -0.089212
  S      3.498781    -0.858782     0.178852
  N      0.146162    -3.892332     0.186658
  N     -3.830666    -2.104083     0.088493
  S     -3.498475     0.858794    -0.179333
  H     -1.127257     1.014540     0.993262
  H      1.513799     1.296569     0.914976
  H      4.850585     5.157013     0.735808
  H      6.810216     3.371402     0.720142
  H      6.787982    -1.769288    -1.002975
  H      5.245537    -3.822752    -0.919354
  H     -4.850145    -5.157357    -0.736196
  H     -6.809750    -3.371983    -0.722390
  H     -6.788516     1.768547     1.001059
  H     -5.246058     3.822260     0.919388
  H     -1.513828    -1.297284    -0.915729
  H      1.127254    -1.015115    -0.993758
  H     -0.374423     4.789243    -0.606193
  N      2.236404     5.322357    -0.254221
  H      3.085513     5.816356    -0.463498
  H      1.398572     5.861684    -0.117726
  N      7.163171     0.699978    -0.083053
  H      7.671897     1.566245    -0.091172
  H      7.679224    -0.154281     0.028275
  N      2.850909    -4.800461     0.310629
  O      4.012414    -5.195128     0.273004
  O      1.931576    -5.586599     0.638614
  N     -2.236697    -5.322227     0.256284
  H     -1.398847    -5.861821     0.120937
  H     -3.085902    -5.815809     0.466215
  N     -7.163301    -0.699841     0.079131
  H     -7.672188    -1.566028     0.086384
  H     -7.679050     0.154502    -0.033014
  N     -2.850797     4.800925    -0.308307
  O     -1.931359     5.587263    -0.635708
  O     -4.012242     5.195761    -0.270375
  H      0.374366    -4.788839     0.608045
64
id_28_30_maxcontrast_2_NH_S_CNHH_CNOO_CF SCF Done: -2888.29205873 A.U.
  C      0.482040     3.138442    -0.231263
  C      0.035418     1.829263    -0.659889
  C     -1.311935     1.809747    -0.644314
  C     -1.796863     3.099979    -0.197643
  C     -3.075745     3.552239    -0.011580
  C     -4.228249     2.694334    -0.048960
  C     -5.605378     3.209955    -0.095928
  C     -6.413239     2.140790    -0.093807
  C     -5.528308     0.970927    -0.046312
  C     -5.861524    -0.345412     0.011503
  C     -4.976882    -1.479805     0.067422
  C     -5.315347    -2.814500     0.034294
  C     -4.208360    -3.677459     0.034331
  C     -3.008883    -3.009563     0.081501
  C     -1.719288    -3.634567     0.042173
  C     -0.480150    -3.137401     0.241555
  C     -0.027380    -1.829257     0.667021
  C      1.319591    -1.809958     0.632663
  C      1.797990    -3.098952     0.175098
  C      3.073800    -3.550416    -0.033390
  C      4.226492    -2.692617    -0.014598
  C      5.604356    -3.208349    -0.001358
  C      6.411619    -2.139072    -0.023410
  C      5.525744    -0.969165    -0.045172
  C      5.861814     0.347597    -0.020666
  C      4.978999     1.484991     0.011389
  C      5.313188     2.818739     0.092775
  C      4.204947     3.680279     0.071413
  C      3.008647     3.013050    -0.030686
  C      1.717796     3.636121    -0.012075
  N     -0.673318     3.888979    -0.035245
  N     -4.207973     1.379092    -0.013599
  S     -3.242939    -1.289704     0.107677
  N      0.672143    -3.887233     0.026616
  N      4.205442    -1.376904    -0.040901
  S      3.246722     1.294669    -0.093311
  H      0.683145     1.025529    -0.969865
  H     -1.964099     0.999948    -0.919617
  H     -5.872692     4.252561    -0.150580
  H     -7.488300     2.116368    -0.146810
  H     -6.337192    -3.159696     0.025764
  H     -4.278644    -4.754279    -0.000103
  H      5.872740    -4.251141     0.043454
  H      7.488270    -2.115451    -0.021204
  H      6.330869     3.161462     0.189851
  H      4.272009     4.755570     0.141310
  H      1.975705    -1.001091     0.901141
  H     -0.671120    -1.026721     0.988356
  H     -0.665431     4.740575     0.500786
  N     -3.327212     4.927711     0.196917
  H     -3.617665     5.191566     1.128075
  H     -2.628900     5.553255    -0.174449
  N     -7.304041    -0.662962     0.017101
  O     -8.006463    -0.123224    -0.813456
  O     -7.699498    -1.445873     0.857956
  F     -1.768053    -4.952304    -0.295497
  N      3.321571    -4.925004    -0.253413
  H      2.630516    -5.552450     0.128164
  H      3.593677    -5.183986    -1.191484
  N      7.306153     0.653328    -0.001063
  O      8.011076     0.098682    -0.819396
  O      7.702324     1.438336     0.837957
  F      1.759337     4.952873     0.330464
  H      0.656692    -4.738787    -0.509268
68
id_28_30_maxcontrast_2_NH_S_CNHH_CNOO_CNOO SCF Done: -3098.82750537 A.U.
  C     -1.243980    -2.962720    -0.141658
  C     -0.624099    -1.893549    -0.790491
  C      0.759056    -2.093883    -0.717309
  C      0.977616    -3.279001    -0.030595
  C      2.159800    -4.052191     0.220899
  C      3.463958    -3.553218     0.170064
  C      4.665552    -4.334714     0.184939
  C      5.697686    -3.452297     0.098787
  C      5.086258    -2.154689     0.034184
  C      5.745790    -0.880690    -0.101025
  C      5.192901     0.351860    -0.139746
  C      5.889543     1.609835    -0.261505
  C      5.104719     2.694218    -0.196773
  C      3.696367     2.393789    -0.042115
  C      2.656279     3.275708    -0.023312
  C      1.243980     2.962720     0.141658
  C      0.624099     1.893549     0.790491
  C     -0.759056     2.093883     0.717309
  C     -0.977616     3.279001     0.030595
  C     -2.159800     4.052191    -0.220899
  C     -3.463958     3.553218    -0.170064
  C     -4.665552     4.334714    -0.184939
  C     -5.697686     3.452297    -0.098787
  C     -5.086258     2.154689    -0.034184
  C     -5.745790     0.880690     0.101025
  C     -5.192901    -0.351860     0.139746
  C     -5.889543    -1.609835     0.261505
  C     -5.104719    -2.694218     0.196773
  C     -3.696367    -2.393789     0.042115
  C     -2.656279    -3.275708     0.023312
  N      3.761548    -2.221196     0.073257
  N     -3.761548     2.221196    -0.073257
  H     -1.119923    -1.086359    -1.301507
  H      1.533342    -1.477412    -1.139723
  H      4.754709    -5.410770     0.217845
  H      6.751889    -3.671927     0.090606
  H      6.957638     1.652931    -0.406608
  H      5.473041     3.703768    -0.252830
  H     -4.754709     5.410770    -0.217845
  H     -6.751889     3.671927    -0.090606
  H     -6.957638    -1.652931     0.406608
  H     -5.473041    -3.703768     0.252830
  H     -1.533342     1.477412     1.139723
  H      1.119923     1.086359     1.301507
  N     -1.957186     5.353587    -0.535934
  H     -2.747609     5.932676    -0.762831
  H     -1.130189     5.827860    -0.212120
  N      1.957186    -5.353587     0.535934
  H      1.130189    -5.827860     0.212120
  H      2.747609    -5.932676     0.762831
  S      3.457840     0.644035     0.032572
  S     -3.457840    -0.644035    -0.032572
  N      0.256584     3.783527    -0.305750
  N     -0.256584    -3.783527     0.305750
  H      0.459578     4.560328    -0.917350
  H     -0.459578    -4.560328     0.917350
  N      2.976368     4.698811    -0.185650
  O      2.218621     5.379055    -0.872094
  O      3.961913     5.151428     0.355324
  N     -2.976368    -4.698811     0.185650
  O     -3.961913    -5.151428    -0.355324
  O     -2.218621    -5.379055     0.872094
  N     -7.221422     0.944421     0.185101
  O     -7.766008     0.393722     1.121196
  O     -7.792826     1.551278    -0.695830
  N      7.221422    -0.944421    -0.185101
  O      7.766008    -0.393722    -1.121196
  O      7.792826    -1.551278     0.695830
66
id_28_30_maxcontrast_2_NH_S_CNHH_COH_CNHH SCF Done: -2541.99132254 A.U.
  C     -0.337901     3.184870     0.301533
  C     -0.006411     1.943320     0.847053
  C      1.383078     1.804126     0.797679
  C      1.911026     2.956963     0.235024
  C      3.252335     3.381292     0.000227
  C      4.354443     2.529457    -0.040643
  C      5.738998     2.909906    -0.079941
  C      6.453137     1.749227    -0.069812
  C      5.477055     0.697745    -0.025325
  C      5.770373    -0.718612     0.004139
  C      4.858044    -1.723621     0.002768
  C      5.145453    -3.132088     0.074709
  C      4.069182    -3.937565     0.038113
  C      2.812072    -3.235972    -0.067906
  C      1.594462    -3.847679    -0.068615
  C      0.332394    -3.176426    -0.278936
  C     -0.003606    -1.927304    -0.806057
  C     -1.392646    -1.795224    -0.758303
  C     -1.918096    -2.959589    -0.214004
  C     -3.255492    -3.385809     0.029627
  C     -4.359908    -2.531883     0.067479
  C     -5.738058    -2.903673     0.189652
  C     -6.448701    -1.737831     0.166337
  C     -5.474516    -0.690718     0.018878
  C     -5.755710     0.727475    -0.072054
  C     -4.839549     1.722194    -0.060327
  C     -5.145104     3.125751    -0.153913
  C     -4.075856     3.937360    -0.083902
  C     -2.814578     3.246275     0.062598
  C     -1.598684     3.857726     0.076160
  N      0.840394     3.800349    -0.027395
  N      4.240222     1.162514    -0.009592
  S      3.099682    -1.490691    -0.114464
  N     -0.843465    -3.802974     0.037811
  N     -4.244065    -1.169733    -0.032586
  S     -3.090654     1.497425     0.117554
  H     -0.700477     1.232067     1.260238
  H      1.972564     0.972445     1.142795
  H      6.149748     3.909761    -0.079039
  H      7.523498     1.622915    -0.082929
  H      6.152561    -3.523569     0.160091
  H      4.095711    -5.015928     0.066590
  H     -6.154337    -3.897489     0.274761
  H     -7.518626    -1.635830     0.278363
  H     -6.168116     3.457221    -0.258445
  H     -4.108056     5.015871    -0.113370
  H     -1.984972    -0.959650    -1.088437
  H      0.687769    -1.205036    -1.204559
  H      0.884890     4.577827    -0.666359
  N      3.415491     4.722743    -0.237280
  H      4.354787     5.047138    -0.398654
  H      2.838565     5.355152     0.295092
  O      7.111109    -0.962230     0.045670
  H      7.280525    -1.901989    -0.050994
  N      1.567938    -5.254395     0.165218
  H      1.594424    -5.527956     1.138347
  H      0.846283    -5.747522    -0.339431
  N     -3.415109    -4.722801     0.290870
  H     -2.832497    -5.361860    -0.226909
  H     -4.353854    -5.049935     0.448812
  O     -7.073230     1.095624    -0.150228
  H     -7.573355     0.366813    -0.527002
  N     -1.564203     5.260513    -0.170029
  H     -0.832280     5.756298     0.315773
  H     -1.623059     5.531532    -1.141911
  H     -0.882998    -4.584847     0.671652
66
id_28_30_maxcontrast_2_NH_S_CNHH_COH_CNOO SCF Done: -2840.31311524 A.U.
  C     -1.249271     3.058914     0.206657
  C     -0.641522     1.894959     0.745720
  C      0.728931     2.052935     0.670136
  C      0.990389     3.304627     0.092325
  C      2.173410     4.033220    -0.084987
  C      3.496854     3.479305     0.007087
  C      4.699757     4.241957     0.160794
  C      5.718091     3.331923     0.190111
  C      5.092547     2.058322     0.051623
  C      5.760353     0.815504     0.010823
  C      5.182310    -0.454138    -0.079689
  C      5.882975    -1.655586    -0.215404
  C      5.102749    -2.783959    -0.253672
  C      3.720932    -2.515048    -0.137467
  C      2.637337    -3.430152    -0.047582
  C      1.246161    -3.055314    -0.183751
  C      0.645696    -1.878894    -0.705963
  C     -0.725462    -2.038960    -0.656301
  C     -0.995275    -3.304594    -0.113074
  C     -2.179218    -4.039617     0.022618
  C     -3.500685    -3.484114    -0.075651
  C     -4.693917    -4.233756    -0.294316
  C     -5.713585    -3.318011    -0.303827
  C     -5.092963    -2.052893    -0.087548
  C     -5.755108    -0.795521     0.005997
  C     -5.170409     0.455948     0.094809
  C     -5.887722     1.656718     0.185546
  C     -5.113546     2.784051     0.228655
  C     -3.722436     2.518472     0.161836
  C     -2.643341     3.432434     0.091264
  N     -0.242310     3.871096    -0.174872
  N      3.748932     2.166288    -0.052812
  S      3.464648    -0.788456    -0.021657
  N      0.233430    -3.876387     0.161270
  N     -3.757810    -2.171627     0.039293
  S     -3.451205     0.790975     0.073898
  H     -1.150737     1.055980     1.184043
  H      1.486139     1.371042     1.017436
  H      4.792343     5.310812     0.286415
  H      6.773701     3.515977     0.306381
  H      6.960502    -1.720700    -0.316966
  H      5.488430    -3.778142    -0.366223
  H     -4.784802    -5.293052    -0.484089
  H     -6.756525    -3.537176    -0.488687
  H     -6.967707     1.667111     0.219835
  H     -5.503279     3.780153     0.307507
  H     -1.476724    -1.347404    -0.997744
  H      1.159376    -1.027443    -1.114005
  H     -0.480970     4.743440    -0.633629
  N      2.080434     5.348237    -0.359162
  H      2.906345     5.872434    -0.589422
  H      1.232839     5.862976    -0.188969
  O      7.095460     0.925352     0.068791
  H      7.506957     0.061024     0.158528
  N      2.933574    -4.801163     0.187178
  O      4.074559    -5.223184     0.053356
  O      2.021583    -5.573384     0.549317
  N     -2.088228    -5.362780     0.258402
  H     -1.237100    -5.870779     0.085575
  H     -2.914633    -5.893336     0.471371
  O     -7.097768    -0.791499    -0.008319
  H     -7.423123    -1.696026     0.034493
  N     -2.937989     4.813315    -0.112624
  O     -2.041101     5.572746    -0.530093
  O     -4.058770     5.247516     0.107035
  H      0.467751    -4.758806     0.604277
70
id_28_30_maxcontrast_2_NH_S_CNOO_CCHHH_CNHH SCF Done: -2768.45232664 A.U.
  C     -0.371425    -3.143238     0.314913
  C     -0.450135    -1.801955     0.796897
  C     -1.753233    -1.403772     0.754232
  C     -2.537596    -2.491130     0.232690
  C     -3.927094    -2.558545    -0.013630
  C     -4.818530    -1.431782     0.167551
  C     -6.265330    -1.521506     0.445949
  C     -6.710136    -0.262380     0.529691
  C     -5.555648     0.605784     0.300659
  C     -5.556465     1.956026     0.175658
  C     -4.360226     2.742752    -0.081051
  C     -4.354950     4.065470    -0.467161
  C     -3.069650     4.613945    -0.588346
  C     -2.074004     3.720444    -0.275601
  C     -0.662015     4.046123    -0.205767
  C      0.371386     3.143145    -0.315224
  C      0.450064     1.801715    -0.796748
  C      1.753183     1.403551    -0.753995
  C      2.537550     2.491078    -0.232890
  C      3.927082     2.558583     0.013404
  C      4.818549     1.431788    -0.167350
  C      6.265500     1.521495    -0.445119
  C      6.710323     0.262369    -0.528659
  C      5.555747    -0.605788    -0.300045
  C      5.556564    -1.956029    -0.174962
  C      4.360258    -2.742775     0.081290
  C      4.354874    -4.065595     0.467044
  C      3.069545    -4.614098     0.587832
  C      2.073954    -3.720530     0.275153
  C      0.661973    -4.046142     0.205067
  N     -1.679162    -3.505393     0.010509
  N     -4.418583    -0.184851     0.124960
  S     -2.735860     2.169029     0.132360
  N      1.679118     3.505426    -0.011025
  N      4.418602     0.184837    -0.124950
  S      2.735932    -2.168940    -0.132305
  H      0.382011    -1.222742     1.163886
  H     -2.162957    -0.453279     1.040565
  H     -6.826276    -2.432715     0.545732
  H     -7.723096     0.048318     0.727575
  H     -5.256808     4.623913    -0.667124
  H     -2.878362     5.624359    -0.922383
  H      6.826516     2.432681    -0.544663
  H      7.723379    -0.048339    -0.726030
  H      5.256685    -4.624099     0.667042
  H      2.878147    -5.624607     0.921522
  H      2.162894     0.452991    -1.040104
  H     -0.382095     1.222328    -1.163434
  H     -2.044622    -4.341604    -0.435605
  N     -4.476084    -3.758352    -0.522475
  O     -3.744779    -4.762382    -0.662684
  O     -5.658188    -3.804218    -0.839290
  C     -6.836385     2.743605     0.259248
  H     -6.748139     3.553947     0.986360
  H     -7.078262     3.195242    -0.706944
  H     -7.676831     2.119710     0.547422
  N     -0.382074     5.361998    -0.000280
  H     -1.069336     5.966825     0.412768
  H      0.546486     5.724347    -0.130506
  N      4.475973     3.758495     0.522177
  O      3.744734     4.762700     0.661647
  O      5.657903     3.804342     0.839590
  C      6.836557    -2.743557    -0.258004
  H      7.677123    -2.119615    -0.545714
  H      7.077976    -3.195318     0.708240
  H      6.748702    -3.553803    -0.985275
  N      0.382069    -5.361965    -0.000942
  H     -0.546483    -5.724408     0.129058
  H      1.069404    -5.966575    -0.414189
  H      2.044705     4.341827     0.434662
68
id_28_30_maxcontrast_2_NH_S_CNOO_CCN_CCHHH SCF Done: -2842.18160248 A.U.
  C     -0.188783     3.287237     0.074692
  C     -0.387927     2.023830    -0.608453
  C     -1.683584     1.671695    -0.510557
  C     -2.375428     2.695243     0.257296
  C     -3.733230     2.744361     0.582750
  C     -4.677304     1.720215     0.192253
  C     -6.115693     1.928995    -0.089250
  C     -6.588589     0.750065    -0.510129
  C     -5.461086    -0.179221    -0.465125
  C     -5.486599    -1.509087    -0.745593
  C     -4.379541    -2.439935    -0.633730
  C     -4.437324    -3.775502    -0.953353
  C     -3.238020    -4.462724    -0.703153
  C     -2.240903    -3.655897    -0.212127
  C     -0.906394    -4.078766     0.191974
  C      0.188796    -3.287255     0.074686
  C      0.387995    -2.023956    -0.608640
  C      1.683649    -1.671817    -0.510715
  C      2.375435    -2.695247     0.257335
  C      3.733218    -2.744337     0.582858
  C      4.677308    -1.720211     0.192288
  C      6.115659    -1.929030    -0.089350
  C      6.588558    -0.750100    -0.510231
  C      5.461088     0.179218    -0.465101
  C      5.486591     1.509081    -0.745585
  C      4.379548     2.439937    -0.633685
  C      4.437321     3.775492    -0.953383
  C      3.238014     4.462705    -0.703195
  C      2.240927     3.655863    -0.212111
  C      0.906393     4.078770     0.191940
  N     -1.452301     3.626132     0.565753
  N     -4.319005     0.481220    -0.041176
  S     -2.814025    -2.023145    -0.012726
  N      1.452282    -3.626082     0.565885
  N      4.319022    -0.481200    -0.041062
  S      2.814055     2.023182    -0.012652
  H      0.381252     1.494842    -1.144922
  H     -2.175488     0.803847    -0.909990
  H     -6.646320     2.856862     0.027551
  H     -7.593225     0.503271    -0.816805
  H     -5.328782    -4.240939    -1.350081
  H     -3.111725    -5.517193    -0.900497
  H      6.646253    -2.856925     0.027377
  H      7.593173    -0.503322    -0.816988
  H      5.328770     4.240907    -1.350156
  H      3.111677     5.517162    -0.900574
  H      2.175567    -0.804029    -0.910262
  H     -0.381135    -1.495045    -1.145255
  H     -1.725365     4.438522     1.102979
  N     -4.233382     3.858749     1.326764
  O     -3.475290     4.804367     1.578317
  O     -5.389132     3.839708     1.714708
  C     -6.728159    -2.074642    -1.181814
  N     -7.713495    -2.544620    -1.539566
  C     -0.803573    -5.455350     0.787857
  H     -1.348846    -6.177915     0.179867
  H      0.222540    -5.809275     0.863946
  H     -1.254899    -5.472762     1.783415
  N      4.233369    -3.858692     1.326907
  O      3.475193    -4.804182     1.578724
  O      5.389192    -3.839760     1.714630
  C      6.728138     2.074617    -1.181871
  N      7.713466     2.544577    -1.539672
  C      0.803543     5.455411     0.787680
  H      1.348583     6.177974     0.179476
  H     -0.222596     5.809219     0.863971
  H      1.255086     5.472997     1.783133
  H      1.725324    -4.438381     1.103262
64
id_28_30_maxcontrast_2_NH_S_CNOO_CCN_CCN SCF Done: -2948.01314070 A.U.
  C      0.247859    -3.259677     0.051650
  C      0.430449    -1.968798    -0.589117
  C      1.733263    -1.650998    -0.544940
  C      2.446765    -2.722087     0.147390
  C      3.799875    -2.778329     0.406462
  C      4.737366    -1.726528     0.043839
  C      6.163414    -1.915705    -0.285806
  C      6.629903    -0.706516    -0.625563
  C      5.505982     0.214545    -0.492210
  C      5.519647     1.561336    -0.679028
  C      4.409071     2.475305    -0.508820
  C      4.473503     3.838221    -0.677640
  C      3.252025     4.490834    -0.442061
  C      2.238591     3.626000    -0.115193
  C      0.874078     4.013812     0.213388
  C     -0.247819     3.259390     0.051540
  C     -0.430344     1.968143    -0.588449
  C     -1.733174     1.650380    -0.544220
  C     -2.446750     2.721936     0.147273
  C     -3.799977     2.778463     0.405987
  C     -4.737457     1.726544     0.043728
  C     -6.163577     1.915534    -0.285922
  C     -6.629969     0.706234    -0.625389
  C     -5.505948    -0.214708    -0.491933
  C     -5.519528    -1.561484    -0.678919
  C     -4.408895    -2.475429    -0.508816
  C     -4.473244    -3.838288    -0.678226
  C     -3.251782    -4.490923    -0.442613
  C     -2.238541    -3.626113    -0.115073
  C     -0.874076    -4.013927     0.213888
  N      1.509755    -3.655472     0.459895
  N      4.370964    -0.478296    -0.091782
  S      2.810389     1.986644    -0.035110
  N     -1.509752     3.655433     0.459418
  N     -4.371028     0.478261    -0.091589
  S     -2.810416    -1.986990    -0.034502
  H     -0.359076    -1.403939    -1.054351
  H      2.224784    -0.776507    -0.930790
  H      6.698088    -2.848237    -0.248029
  H      7.629058    -0.437955    -0.931679
  H      5.383927     4.346989    -0.962199
  H      3.114119     5.560676    -0.514233
  H     -6.698286     2.848037    -0.248269
  H     -7.629116     0.437504    -0.931378
  H     -5.383559    -4.346989    -0.963251
  H     -3.113780    -5.560725    -0.515153
  H     -2.224657     0.775634    -0.929525
  H      0.359171     1.402873    -1.053187
  H      1.761895    -4.527146     0.911008
  N      4.334847    -3.925571     1.103591
  O      3.604108    -4.895976     1.290775
  O      5.485007    -3.878080     1.495171
  C      6.759061     2.162724    -1.074818
  N      7.743706     2.657985    -1.397149
  C      0.705386     5.331118     0.739993
  N      0.552260     6.392159     1.154592
  N     -4.334982     3.926340     1.102071
  O     -3.603954     4.896588     1.289121
  O     -5.485389     3.879598     1.492961
  C     -6.758880    -2.162872    -1.074878
  N     -7.743497    -2.658136    -1.397297
  C     -0.705594    -5.330884     0.741400
  N     -0.552608    -6.391661     1.156737
  H     -1.762050     4.527466     0.909769
62
id_28_30_maxcontrast_2_NH_S_CNOO_CCN_CF SCF Done: -2962.07284626 A.U.
  C      0.343433    -3.166140    -0.214648
  C      0.495949    -1.804473    -0.649808
  C      1.808963    -1.490391    -0.595588
  C      2.538083    -2.646219    -0.106787
  C      3.918304    -2.748133     0.132844
  C      4.830874    -1.644355    -0.010490
  C      6.301853    -1.746635    -0.188819
  C      6.751532    -0.495090    -0.316692
  C      5.576793     0.372599    -0.215999
  C      5.572383     1.733798    -0.247854
  C      4.407428     2.591241    -0.145804
  C      4.419927     3.966638    -0.205636
  C      3.144463     4.540435    -0.106597
  C      2.148072     3.602135     0.033670
  C      0.753924     3.911575     0.093385
  C     -0.330057     3.116947     0.267695
  C     -0.459280     1.711800     0.539539
  C     -1.775633     1.405950     0.555879
  C     -2.530687     2.615723     0.298587
  C     -3.930573     2.755211     0.243292
  C     -4.837652     1.649994     0.139484
  C     -6.314103     1.737781    -0.012798
  C     -6.751374     0.483018    -0.142552
  C     -5.565242    -0.374088    -0.084516
  C     -5.562335    -1.732078    -0.209446
  C     -4.401398    -2.599283    -0.196952
  C     -4.429060    -3.975530    -0.251783
  C     -3.155477    -4.560543    -0.221905
  C     -2.143667    -3.631077    -0.160143
  C     -0.752885    -3.947469    -0.066308
  N      1.626121    -3.621116     0.071524
  N      4.436494    -0.388762    -0.049355
  S      2.794239     1.988283     0.051549
  N     -1.628217     3.605022     0.158172
  N     -4.434140     0.391728     0.087813
  S     -2.774256    -2.011727    -0.114368
  H     -0.301765    -1.167069    -0.995259
  H      2.281715    -0.563658    -0.859769
  H      6.866108    -2.660817    -0.207559
  H      7.766260    -0.161196    -0.468173
  H      5.331512     4.534551    -0.325934
  H      2.948935     5.601764    -0.145054
  H     -6.890952     2.643306    -0.009016
  H     -7.765963     0.141081    -0.275986
  H     -5.351697    -4.535547    -0.306871
  H     -2.972759    -5.624890    -0.241696
  H     -2.237861     0.457293     0.748197
  H      0.354736     1.032618     0.733204
  H      1.898642    -4.548607     0.373104
  N      4.437894    -3.995418     0.616327
  O      3.700164    -4.986037     0.618271
  O      5.583180    -4.044052     1.029889
  C      6.824909     2.408380    -0.400341
  N      7.819469     2.969872    -0.525279
  F      0.488640     5.215021    -0.093925
  N     -4.462854     4.094447     0.264825
  O     -3.725865     5.025281    -0.072016
  O     -5.607143     4.278961     0.634729
  C     -6.820805    -2.393934    -0.366335
  N     -7.820015    -2.947350    -0.492059
  F     -0.513155    -5.233365     0.239952
  H     -1.911932     4.552461    -0.058557
62
id_28_30_maxcontrast_2_NH_S_CNOO_CCN_CH SCF Done: -2763.57803878 A.U.
  C      0.394484    -3.188073    -0.168034
  C      0.529665    -1.810804    -0.588050
  C      1.833724    -1.474270    -0.554505
  C      2.592571    -2.625653    -0.086361
  C      3.971526    -2.698250     0.141687
  C      4.865474    -1.572668    -0.008602
  C      6.331746    -1.646278    -0.217129
  C      6.755430    -0.384179    -0.341760
  C      5.567799     0.459420    -0.213372
  C      5.534111     1.819908    -0.246867
  C      4.359483     2.661644    -0.136096
  C      4.355583     4.036205    -0.206664
  C      3.071758     4.592429    -0.109237
  C      2.077731     3.651221     0.041058
  C      0.680942     3.964472     0.098956
  C     -0.382824     3.143092     0.249499
  C     -0.497848     1.722359     0.488113
  C     -1.803689     1.390300     0.503435
  C     -2.585487     2.595287     0.275844
  C     -3.983247     2.704827     0.221032
  C     -4.873648     1.577448     0.115147
  C     -6.349052     1.634791    -0.042846
  C     -6.760488     0.369428    -0.166489
  C     -5.559340    -0.462440    -0.097659
  C     -5.526997    -1.821164    -0.203264
  C     -4.354758    -2.671997    -0.174591
  C     -4.366896    -4.048707    -0.179460
  C     -3.084574    -4.615213    -0.132866
  C     -2.073851    -3.680782    -0.114787
  C     -0.678767    -3.996857    -0.020728
  N      1.699348    -3.617752     0.086418
  N      4.445306    -0.328088    -0.026491
  S      2.750767     2.047294     0.073767
  N     -1.699962     3.602564     0.162187
  N     -4.443570     0.331355     0.071231
  S     -2.730078    -2.069727    -0.129695
  H     -0.282827    -1.182067    -0.914293
  H      2.288840    -0.537017    -0.814114
  H      6.913545    -2.548971    -0.254208
  H      7.760812    -0.030395    -0.509547
  H      5.259672     4.614238    -0.336094
  H      2.869353     5.653929    -0.156820
  H     -6.945455     2.527511    -0.045873
  H     -7.767894     0.007036    -0.300335
  H     -5.283179    -4.621328    -0.206738
  H     -2.896292    -5.680206    -0.113694
  H     -2.250485     0.429795     0.673768
  H      0.328804     1.053474     0.663036
  H      2.004300    -4.534053     0.390677
  N      4.521923    -3.933418     0.621018
  O      3.805440    -4.940644     0.633737
  O      5.672609    -3.957344     1.020893
  C      6.774925     2.513808    -0.419029
  N      7.759338     3.089202    -0.559110
  N     -4.544333     4.031525     0.251205
  O     -3.825936     4.983813    -0.069417
  O     -5.695400     4.187763     0.612667
  C     -6.775600    -2.506029    -0.351489
  N     -7.765987    -3.076549    -0.469188
  H     -2.014976     4.541535    -0.047187
  H     -0.474912    -5.035161     0.224690
  H      0.462216     5.020373    -0.031673
66
id_28_30_maxcontrast_2_NH_S_CNOO_CCN_CNHH SCF Done: -2874.29862593 A.U.
  C     -1.120188     3.017838    -0.021835
  C     -0.911181     1.738385    -0.601843
  C     -2.091858     1.047314    -0.556528
  C     -3.073404     1.886410     0.058773
  C     -4.452045     1.627260     0.329603
  C     -5.047880     0.346294     0.132432
  C     -6.503804     0.058790     0.020550
  C     -6.613086    -1.261320    -0.136448
  C     -5.244587    -1.788928    -0.113202
  C     -4.909884    -3.110791    -0.120726
  C     -3.570397    -3.659631    -0.030899
  C     -3.275401    -4.984019     0.207888
  C     -1.900802    -5.247362     0.225453
  C     -1.131584    -4.132344    -0.018099
  C      0.309343    -4.129618    -0.139886
  C      1.120188    -3.017838     0.021835
  C      0.911181    -1.738385     0.601843
  C      2.091858    -1.047314     0.556528
  C      3.073404    -1.886410    -0.058773
  C      4.452045    -1.627260    -0.329603
  C      5.047880    -0.346294    -0.132432
  C      6.503804    -0.058790    -0.020550
  C      6.613086     1.261320     0.136448
  C      5.244587     1.788928     0.113202
  C      4.909884     3.110791     0.120726
  C      3.570397     3.659631     0.030899
  C      3.275401     4.984019    -0.207888
  C      1.900802     5.247362    -0.225453
  C      1.131584     4.132344     0.018099
  C     -0.309343     4.129618     0.139886
  N     -2.458382     3.048709     0.343715
  N     -4.337097    -0.763944     0.005684
  S     -2.129571    -2.726624    -0.242274
  N      2.458382    -3.048709    -0.343715
  N      4.337097     0.763944    -0.005684
  S      2.129571     2.726624     0.242274
  H      0.011881     1.391907    -1.037743
  H     -2.287341     0.052231    -0.907920
  H     -7.288000     0.790730     0.063758
  H     -7.509767    -1.850069    -0.252526
  H     -4.040163    -5.729086     0.373988
  H     -1.487246    -6.221638     0.447166
  H      7.288000    -0.790730    -0.063758
  H      7.509767     1.850069     0.252526
  H      4.040163     5.729086    -0.373988
  H      1.487246     6.221638    -0.447166
  H      2.287341    -0.052231     0.907920
  H     -0.011881    -1.391907     1.037743
  H     -2.988850     3.762012     0.833905
  N     -5.248989     2.671996     0.880318
  O     -4.747117     3.801387     1.038696
  O     -6.403478     2.454890     1.211856
  N      0.875279    -5.317440    -0.457701
  H      0.315726    -6.069168    -0.819730
  H      1.858342    -5.483966    -0.325563
  N      5.248989    -2.671996    -0.880318
  O      4.747117    -3.801387    -1.038696
  O      6.403478    -2.454890    -1.211856
  N     -0.875279     5.317440     0.457701
  H     -1.858342     5.483966     0.325563
  H     -0.315726     6.069168     0.819730
  H      2.988850    -3.762012    -0.833905
  C     -5.964514    -4.074265    -0.169499
  N     -6.793508    -4.869868    -0.207517
  C      5.964514     4.074265     0.169499
  N      6.793508     4.869868     0.207517
66
id_28_30_maxcontrast_2_NH_S_CNOO_CCN_CNOO SCF Done: -3172.55186791 A.U.
  C     -0.040120    -3.378534     0.112997
  C      0.253559    -2.265346    -0.791407
  C      1.559404    -1.986358    -0.712634
  C      2.168366    -2.908742     0.248573
  C      3.494940    -2.974767     0.580691
  C      4.499673    -2.058291     0.052709
  C      5.871529    -2.410063    -0.348316
  C      6.399526    -1.295922    -0.877500
  C      5.368514    -0.269972    -0.771300
  C      5.456458     1.040938    -1.119497
  C      4.446468     2.059977    -0.921473
  C      4.548026     3.363122    -1.350832
  C      3.448505     4.161079    -0.992607
  C      2.497066     3.469023    -0.292288
  C      1.253657     3.969801     0.286185
  C      0.040156     3.378381     0.112884
  C     -0.253576     2.265261    -0.791596
  C     -1.559435     1.986309    -0.712785
  C     -2.168328     2.908598     0.248562
  C     -3.494940     2.974763     0.580615
  C     -4.499656     2.058279     0.052725
  C     -5.871647     2.409937    -0.347964
  C     -6.399624     1.295805    -0.877197
  C     -5.368416     0.269974    -0.771406
  C     -5.456354    -1.040946    -1.119613
  C     -4.446225    -2.059910    -0.921661
  C     -4.547692    -3.362987    -1.351247
  C     -3.448206    -4.160966    -0.992794
  C     -2.497042    -3.468974    -0.292088
  C     -1.253668    -3.969844     0.286417
  N      1.158720    -3.709516     0.697330
  N      4.221864    -0.808668    -0.198236
  S      2.969986     1.814095    -0.043672
  N     -1.158645     3.709246     0.697383
  N     -4.221775     0.808709    -0.198474
  S     -2.970123    -1.814074    -0.043470
  H     -0.477601    -1.797627    -1.428089
  H      2.115893    -1.233699    -1.241774
  H      6.332248    -3.375290    -0.227276
  H      7.387349    -1.154099    -1.287865
  H      5.401498     3.728529    -1.905063
  H      3.365442     5.211490    -1.223162
  H     -6.332469     3.375080    -0.226653
  H     -7.387482     1.153937    -1.287457
  H     -5.401063    -3.728307    -1.905677
  H     -3.364982    -5.211366    -1.223383
  H     -2.115958     1.233717    -1.241982
  H      0.477429     1.797620    -1.428517
  H      1.283751    -4.469922     1.352546
  N      3.963753    -3.995754     1.496970
  O      3.169399    -4.836538     1.897601
  O      5.131256    -3.956956     1.835496
  C      6.674819     1.482970    -1.732735
  N      7.641987     1.845260    -2.234453
  N      1.352607     5.189898     1.096527
  O      2.395734     5.804852     1.072503
  O      0.374090     5.527909     1.747260
  N     -3.963665     3.995754     1.496954
  O     -3.169265     4.836490     1.897569
  O     -5.131143     3.956977     1.835577
  C     -6.674771    -1.483033    -1.732666
  N     -7.641985    -1.845356    -2.234269
  N     -1.352861    -5.189729     1.096906
  O     -0.373905    -5.528679     1.746533
  O     -2.396673    -5.803593     1.074332
  H     -1.283591     4.469601     1.352679
64
id_28_30_maxcontrast_2_NH_S_CNOO_CCN_COH SCF Done: -2914.03683167 A.U.
  C     -0.508774    -3.119406     0.014255
  C     -0.041283    -1.885462    -0.535506
  C      1.317216    -1.920488    -0.555414
  C      1.742673    -3.196246    -0.037633
  C      3.067327    -3.700894     0.059184
  C      4.225343    -2.881036     0.007699
  C      5.634534    -3.339119     0.152205
  C      6.388098    -2.239110     0.133422
  C      5.461877    -1.108770    -0.002030
  C      5.824204     0.208112     0.016808
  C      4.926198     1.343286    -0.025426
  C      5.307455     2.663120     0.088842
  C      4.231484     3.556622     0.025500
  C      3.016723     2.929497    -0.143800
  C      1.756886     3.613092    -0.271863
  C      0.508774     3.119406    -0.014255
  C      0.041283     1.885462     0.535506
  C     -1.317216     1.920488     0.555414
  C     -1.742673     3.196246     0.037633
  C     -3.067327     3.700894    -0.059184
  C     -4.225343     2.881036    -0.007699
  C     -5.634534     3.339119    -0.152205
  C     -6.388098     2.239110    -0.133422
  C     -5.461877     1.108770     0.002030
  C     -5.824204    -0.208112    -0.016808
  C     -4.926198    -1.343286     0.025426
  C     -5.307455    -2.663120    -0.088842
  C     -4.231484    -3.556622    -0.025500
  C     -3.016723    -2.929497     0.143800
  C     -1.756886    -3.613092     0.271863
  N      0.628199    -3.870956     0.284629
  N      4.170345    -1.556082    -0.088483
  N     -0.628199     3.870956    -0.284629
  N     -4.170345     1.556082     0.088483
  H     -0.665394    -1.084059    -0.896495
  H      1.997252    -1.171937    -0.914007
  H      5.951686    -4.360335     0.248646
  H      7.461003    -2.163041     0.218902
  H      6.336909     2.960294     0.227923
  H      4.344030     4.626015     0.149797
  H     -5.951686     4.360335    -0.248646
  H     -7.461003     2.163041    -0.218902
  H     -6.336909    -2.960294    -0.227923
  H     -4.344030    -4.626015    -0.149797
  H     -1.997252     1.171937     0.914007
  H      0.665394     1.084059     0.896495
  H      0.663116    -4.807409     0.668426
  H     -0.663116     4.807409    -0.668426
  N     -3.221654     5.118825    -0.251322
  O     -4.252753     5.666296     0.095365
  O     -2.284065     5.750044    -0.748955
  N      3.221654    -5.118825     0.251322
  O      2.284065    -5.750044     0.748955
  O      4.252753    -5.666296    -0.095365
  S     -3.211892    -1.203237     0.221370
  S      3.211892     1.203237    -0.221370
  C      7.213050     0.526522     0.121123
  N      8.323795     0.811099     0.204624
  C     -7.213050    -0.526522    -0.121123
  N     -8.323795    -0.811099    -0.204624
  O      1.792587     4.900157    -0.670700
  H      2.634581     5.092654    -1.097191
  O     -1.792587    -4.900157     0.670700
  H     -2.634581    -5.092654     1.097191
64
id_28_30_maxcontrast_2_NH_S_CNOO_CF_CNHH SCF Done: -2888.34922196 A.U.
  C     -0.609962     3.219925    -0.329084
  C     -0.607598     1.880657    -0.829471
  C     -1.882370     1.405949    -0.798971
  C     -2.735591     2.439869    -0.270203
  C     -4.126214     2.413746    -0.029192
  C     -4.922393     1.210831    -0.169170
  C     -6.384018     1.143193    -0.370210
  C     -6.701548    -0.158860    -0.421989
  C     -5.450047    -0.878660    -0.258855
  C     -5.296652    -2.211147    -0.146483
  C     -4.099416    -2.983744     0.049427
  C     -4.078462    -4.317609     0.378447
  C     -2.776345    -4.830474     0.489689
  C     -1.803488    -3.894581     0.229800
  C     -0.377075    -4.164569     0.176810
  C      0.609935    -3.219852     0.329098
  C      0.607550    -1.880532     0.829301
  C      1.882346    -1.405857     0.798868
  C      2.735578    -2.439792     0.270191
  C      4.126284    -2.413772     0.029433
  C      4.922467    -1.210889     0.169080
  C      6.384211    -1.143116     0.369495
  C      6.701664     0.158953     0.421097
  C      5.450025     0.878651     0.258486
  C      5.296649     2.211162     0.146193
  C      4.099413     2.983790    -0.049348
  C      4.078416     4.317754    -0.378029
  C      2.776320     4.830642    -0.489101
  C      1.803402     3.894725    -0.229544
  C      0.377040     4.164677    -0.176757
  N     -1.940173     3.502737    -0.036100
  N     -4.389708     0.011229    -0.138101
  S     -2.502032    -2.348409    -0.137171
  N      1.940149    -3.502668     0.036124
  N      4.389735    -0.011264     0.138172
  S      2.502007     2.348333     0.137092
  H      0.257373     1.355830    -1.201652
  H     -2.233160     0.436194    -1.097816
  H     -7.041820     1.989417    -0.442860
  H     -7.673809    -0.606076    -0.553706
  H     -4.980200    -4.888912     0.539264
  H     -2.555746    -5.847486     0.782018
  H      7.042106    -1.989282     0.441861
  H      7.673943     0.606244     0.552407
  H      4.980161     4.889096    -0.538652
  H      2.555776     5.847741    -0.781188
  H      2.233095    -0.436091     1.097706
  H     -0.257416    -1.355576     1.201317
  H     -2.357990     4.312328     0.412756
  N     -4.757960     3.581918     0.463124
  O     -4.087847     4.624366     0.618219
  O     -5.948396     3.562310     0.743768
  F     -6.404688    -2.976956    -0.180156
  N     -0.044093    -5.465242    -0.053201
  H     -0.686097    -6.072720    -0.531139
  H      0.901287    -5.786670     0.063480
  N      4.757984    -3.582179    -0.462643
  O      4.087747    -4.624502    -0.617769
  O      5.948473    -3.562829    -0.742992
  F      6.404746     2.976911     0.179569
  N      0.043990     5.465376     0.053096
  H     -0.901471     5.786661    -0.063346
  H      0.685809     6.072797     0.531382
  H      2.358017    -4.312386    -0.412432
64
id_28_30_maxcontrast_2_NH_S_CNOO_CH_CNHH SCF Done: -2689.85332411 A.U.
  C      1.144743     3.058977     0.310346
  C      0.907323     1.740369     0.798867
  C      2.084081     1.052091     0.774143
  C      3.103638     1.926574     0.262389
  C      4.479964     1.669176     0.036352
  C      5.055134     0.351904     0.175220
  C      6.492212     0.032709     0.353916
  C      6.572426    -1.301179     0.411894
  C      5.207901    -1.804896     0.272887
  C      4.860038    -3.104409     0.173445
  C      3.543739    -3.651105    -0.011038
  C      3.277383    -4.964785    -0.328671
  C      1.908467    -5.244275    -0.445394
  C      1.112003    -4.149542    -0.198790
  C     -0.336817    -4.165506    -0.158360
  C     -1.144751    -3.058918    -0.310299
  C     -0.907365    -1.740289    -0.798785
  C     -2.084143    -1.052044    -0.774052
  C     -3.103672    -1.926559    -0.262299
  C     -4.480003    -1.669198    -0.036257
  C     -5.055175    -0.351924    -0.175174
  C     -6.492224    -0.032699    -0.354078
  C     -6.572407     1.301191    -0.412058
  C     -5.207882     1.804882    -0.272978
  C     -4.860006     3.104394    -0.173565
  C     -3.543718     3.651101     0.010973
  C     -3.277392     4.964795     0.328576
  C     -1.908485     5.244312     0.445335
  C     -1.111999     4.149586     0.198769
  C      0.336820     4.165565     0.158359
  N      2.505048     3.110064     0.026970
  N      4.323408    -0.739298     0.167350
  S      2.075153    -2.747920     0.157005
  N     -2.505049    -3.110035    -0.026896
  N     -4.323422     0.739262    -0.167358
  S     -2.075115     2.747921    -0.156943
  H     -0.038608     1.369239     1.158708
  H      2.260464     0.034093     1.065631
  H      7.286382     0.753552     0.408939
  H      7.456345    -1.909380     0.533644
  H      4.061281    -5.692786    -0.486016
  H      1.516622    -6.209844    -0.733977
  H     -7.286407    -0.753517    -0.409194
  H     -7.456302     1.909408    -0.533905
  H     -4.061306     5.692792     0.485861
  H     -1.516663     6.209898     0.733890
  H     -2.260558    -0.034047    -1.065529
  H      0.038551    -1.369131    -1.158633
  H      3.061689     3.840882    -0.406204
  N      5.304208     2.721555    -0.430726
  O      4.819459     3.863832    -0.576545
  O      6.478496     2.510103    -0.702259
  N     -0.901229    -5.382794     0.062121
  H     -0.370883    -6.116252     0.497462
  H     -1.883027    -5.538102    -0.087710
  N     -5.304185    -2.721620     0.430853
  O     -4.819403    -3.863902     0.576521
  O     -6.478499    -2.510292     0.702363
  N      0.901235     5.382846    -0.062154
  H      1.883028     5.538166     0.087703
  H      0.370892     6.116295    -0.497512
  H     -3.061667    -3.840874     0.406272
  H     -5.656831     3.839620    -0.200684
  H      5.656869    -3.839630     0.200484
68
id_28_30_maxcontrast_2_NH_S_CNOO_CNHH_CNHH SCF Done: -2800.56377623 A.U.
  C     -0.494839    -3.194991     0.136253
  C     -0.052939    -1.966501    -0.460329
  C      1.302595    -1.931419    -0.421953
  C      1.771660    -3.141758     0.214849
  C      3.086739    -3.536046     0.486352
  C      4.248976    -2.706382     0.180702
  C      5.579412    -3.193021    -0.170802
  C      6.334161    -2.098299    -0.395637
  C      5.471228    -0.959065    -0.178203
  C      5.825811     0.361040    -0.202008
  C      4.894539     1.470658    -0.033232
  C      5.235648     2.727549     0.404190
  C      4.158256     3.631717     0.391957
  C      2.991967     3.063890    -0.057715
  C      1.732612     3.767293    -0.250665
  C      0.494839     3.194991    -0.136253
  C      0.052939     1.966501     0.460329
  C     -1.302595     1.931419     0.421953
  C     -1.771660     3.141758    -0.214849
  C     -3.086739     3.536046    -0.486352
  C     -4.248976     2.706382    -0.180702
  C     -5.579412     3.193021     0.170802
  C     -6.334161     2.098299     0.395637
  C     -5.471228     0.959065     0.178203
  C     -5.825811    -0.361040     0.202008
  C     -4.894539    -1.470658     0.033232
  C     -5.235648    -2.727549    -0.404190
  C     -4.158256    -3.631717    -0.391957
  C     -2.991967    -3.063890     0.057715
  C     -1.732612    -3.767293     0.250665
  N      0.667908    -3.865549     0.506486
  N      4.194307    -1.395207     0.156653
  N     -0.667908     3.865549    -0.506486
  N     -4.194307     1.395207    -0.156653
  H     -0.699296    -1.223659    -0.899954
  H      1.955849    -1.157413    -0.779062
  H      5.876221    -4.225175    -0.225142
  H      7.371663    -2.088868    -0.697130
  H      6.226970     2.970694     0.758802
  H      4.218348     4.654386     0.736671
  H     -5.876221     4.225175     0.225142
  H     -7.371663     2.088868     0.697130
  H     -6.226970    -2.970694    -0.758802
  H     -4.218348    -4.654386    -0.736671
  H     -1.955849     1.157413     0.779062
  H      0.699296     1.223659     0.899954
  H      0.793885    -4.718178     1.042724
  N      1.862116     5.098242    -0.541642
  H      2.673165     5.413935    -1.045326
  H      1.052170     5.694104    -0.559979
  N     -1.862116    -5.098242     0.541642
  H     -1.052170    -5.694104     0.559979
  H     -2.673165    -5.413935     1.045326
  H     -0.793885     4.718178    -1.042724
  N     -3.314286     4.783267    -1.112728
  O     -4.456344     5.120280    -1.397253
  O     -2.345533     5.526491    -1.381117
  N      3.314286    -4.783267     1.112728
  O      2.345533    -5.526491     1.381117
  O      4.456344    -5.120280     1.397253
  S     -3.222101    -1.396234     0.459640
  S      3.222101     1.396234    -0.459640
  N     -7.139418    -0.753045     0.315008
  H     -7.322381    -1.593579     0.839700
  H     -7.825432    -0.025492     0.431118
  N      7.139418     0.753045    -0.315008
  H      7.322381     1.593579    -0.839700
  H      7.825432     0.025492    -0.431118
64
id_28_30_maxcontrast_2_NH_S_CNOO_CNOO_CF SCF Done: -3186.60040405 A.U.
  C     -0.031580    -3.165270     0.151558
  C     -0.307756    -1.836528     0.628297
  C     -1.644457    -1.644627     0.587816
  C     -2.266099    -2.849670     0.067856
  C     -3.630084    -3.075430    -0.163709
  C     -4.646971    -2.072100     0.026879
  C     -6.087129    -2.334750     0.260779
  C     -6.668738    -1.144249     0.426918
  C     -5.600482    -0.147997     0.287949
  C     -5.707751     1.201930     0.279341
  C     -4.659269     2.180060     0.106877
  C     -4.784892     3.552606     0.123691
  C     -3.561604     4.225419     0.006405
  C     -2.489438     3.372474    -0.108269
  C     -1.128122     3.803405    -0.182532
  C      0.024617     3.107038    -0.327857
  C      0.285632     1.709878    -0.542731
  C      1.624611     1.527998    -0.544970
  C      2.262450     2.812700    -0.336417
  C      3.640355     3.083329    -0.277916
  C      4.651903     2.076642    -0.125705
  C      6.097085     2.329633     0.102048
  C      6.669140     1.136423     0.271881
  C      5.591869     0.145695     0.157779
  C      5.702120    -1.203431     0.241324
  C      4.659496    -2.197743     0.144691
  C      4.797648    -3.569823     0.122330
  C      3.574402    -4.252116     0.078981
  C      2.488699    -3.409626     0.078068
  C      1.129025    -3.839502    -0.025578
  N     -1.267900    -3.728667    -0.144536
  N     -4.388337    -0.784628     0.065462
  S     -2.995361     1.711404    -0.079055
  N      1.270716     3.718757    -0.238735
  N      4.389039     0.784146    -0.083497
  S      2.982711    -1.745720     0.109140
  H      0.429496    -1.137898     0.989589
  H     -2.199402    -0.773400     0.881296
  H     -6.548710    -3.304853     0.289328
  H     -7.703823    -0.935346     0.636128
  H     -5.735341     4.054739     0.205556
  H     -3.458696     5.300303     0.009945
  H      6.570608     3.293318     0.118516
  H      7.704965     0.924946     0.474765
  H      5.756649    -4.061655     0.113019
  H      3.482059    -5.327480     0.039595
  H      2.175303     0.620785    -0.701097
  H     -0.461212     0.950960    -0.709447
  H     -1.454417    -4.668380    -0.472506
  N     -4.036676    -4.349859    -0.681308
  O     -3.209663    -5.266082    -0.725637
  O     -5.178958    -4.491169    -1.082508
  N     -7.066284     1.757414     0.457348
  O     -7.725634     1.346004     1.388348
  O     -7.433856     2.591415    -0.345316
  F     -0.983415     5.132010    -0.042743
  N      4.046166     4.464680    -0.347437
  O      3.226935     5.335488    -0.042222
  O      5.168494     4.738389    -0.729579
  N      7.063423    -1.739637     0.447951
  O      7.715740    -1.288896     1.365619
  O      7.442566    -2.601572    -0.320118
  F      1.000976    -5.129866    -0.378601
  H      1.462763     4.695462    -0.054066
68
id_28_30_maxcontrast_2_NH_S_CNOO_CNOO_CNHH SCF Done: -3098.82613233 A.U.
  C      0.060218    -3.172617     0.057330
  C     -0.196630    -1.912424     0.657623
  C     -1.547505    -1.690424     0.631404
  C     -2.169046    -2.819091     0.012254
  C     -3.553915    -3.082064    -0.211866
  C     -4.572280    -2.122104     0.062392
  C     -6.005777    -2.414013     0.322684
  C     -6.596960    -1.240719     0.549568
  C     -5.545057    -0.221544     0.400077
  C     -5.705246     1.125907     0.349964
  C     -4.693992     2.120546     0.056959
  C     -4.879865     3.423673    -0.356197
  C     -3.681330     4.132660    -0.492368
  C     -2.566154     3.392957    -0.173820
  C     -1.211423     3.897614    -0.183271
  C     -0.065558     3.123109    -0.289825
  C      0.171622     1.780268    -0.682717
  C      1.525998     1.567309    -0.694441
  C      2.166586     2.785750    -0.321072
  C      3.559385     3.098763    -0.243113
  C      4.585467     2.126829    -0.164083
  C      6.035811     2.408011    -0.001379
  C      6.636735     1.228340     0.141772
  C      5.569290     0.215165     0.086080
  C      5.714682    -1.131213     0.220152
  C      4.683794    -2.140434     0.209716
  C      4.833640    -3.475642     0.527866
  C      3.636442    -4.193955     0.470874
  C      2.556569    -3.426170     0.101013
  C      1.213833    -3.927473    -0.082468
  N     -1.180805    -3.674534    -0.307774
  N     -4.331274    -0.826114     0.152137
  S     -3.006961     1.775177     0.272281
  N      1.189198     3.682689    -0.092022
  N      4.352718     0.818307    -0.122940
  S      3.031264    -1.777273    -0.170044
  H      0.547273    -1.266293     1.094825
  H     -2.083294    -0.839122     1.006246
  H     -6.451886    -3.391066     0.324348
  H     -7.629090    -1.052692     0.790090
  H     -5.851595     3.830357    -0.578667
  H     -3.641011     5.147850    -0.862888
  H      6.489048     3.381328    -0.002425
  H      7.683534     1.036396     0.298717
  H      5.782729    -3.916987     0.785104
  H      3.562285    -5.240380     0.733813
  H      2.052949     0.670747    -0.960202
  H     -0.585597     1.068131    -0.968767
  H     -1.428368    -4.529857    -0.795209
  N     -3.938044    -4.339553    -0.753886
  O     -3.065818    -5.203867    -0.965200
  O     -5.107805    -4.554126    -1.031760
  N     -7.073222     1.631100     0.555430
  O     -7.688720     1.213587     1.514900
  O     -7.509449     2.435104    -0.247292
  N     -1.083797     5.239184    -0.065203
  H     -1.863832     5.802566     0.223553
  H     -0.234771     5.711029    -0.327255
  N      3.919048     4.486178    -0.227354
  O      3.089812     5.315375     0.184872
  O      5.012819     4.838178    -0.631816
  N      7.081358    -1.643523     0.421146
  O      7.793820    -1.082013     1.229807
  O      7.417483    -2.610333    -0.237165
  N      1.115161    -5.236475    -0.408604
  H      0.251148    -5.741943    -0.309108
  H      1.921837    -5.741576    -0.731001
  H      1.444276     4.586913     0.289121
66
id_28_30_maxcontrast_2_NH_S_CNOO_COH_CNHH SCF Done: -2840.30526194 A.U.
  C     -0.529461     3.212741    -0.262955
  C     -0.556671     1.877796    -0.783334
  C     -1.837657     1.427847    -0.752070
  C     -2.671176     2.471203    -0.202551
  C     -4.055201     2.463401     0.032720
  C     -4.884758     1.285097    -0.170912
  C     -6.315382     1.277169    -0.510721
  C     -6.672081    -0.014165    -0.617347
  C     -5.474564    -0.782901    -0.340195
  C     -5.386827    -2.129593    -0.240814
  C     -4.187615    -2.892409     0.056691
  C     -4.176188    -4.164576     0.579202
  C     -2.881155    -4.695790     0.714386
  C     -1.902756    -3.830655     0.290708
  C     -0.480993    -4.131932     0.234682
  C      0.520154    -3.199194     0.314795
  C      0.541689    -1.835574     0.755906
  C      1.824345    -1.390655     0.719408
  C      2.663113    -2.463654     0.238965
  C      4.047577    -2.466763     0.003716
  C      4.883663    -1.282950     0.153877
  C      6.321199    -1.273081     0.434060
  C      6.690501     0.021007     0.476529
  C      5.488700     0.791164     0.231149
  C      5.396342     2.140815     0.090627
  C      4.186643     2.909425    -0.112394
  C      4.166109     4.232707    -0.478737
  C      2.867562     4.762034    -0.552711
  C      1.895650     3.845605    -0.229514
  C      0.474447     4.137135    -0.129500
  N     -1.852589     3.515139     0.046621
  N     -4.401874     0.069060    -0.092705
  S     -2.583620    -2.338429    -0.268773
  N      1.846667    -3.521199     0.043404
  N      4.406275    -0.063049     0.064774
  S      2.588521     2.303033     0.151052
  H      0.297141     1.343699    -1.168092
  H     -2.210135     0.469788    -1.062908
  H     -6.932014     2.149672    -0.630329
  H     -7.640458    -0.425473    -0.852977
  H     -5.071370    -4.678021     0.902413
  H     -2.665683    -5.663139     1.145750
  H      6.940429    -2.141310     0.566993
  H      7.685096     0.391499     0.683806
  H      5.069345     4.785575    -0.686955
  H      2.644427     5.773691    -0.860794
  H      2.193749    -0.417049     0.981551
  H     -0.316854    -1.278889     1.096101
  H     -2.251805     4.323163     0.513973
  N     -4.672161     3.627155     0.549038
  O     -3.985611     4.651812     0.748792
  O     -5.868222     3.617510     0.806738
  O     -6.532808    -2.852069    -0.357158
  H     -6.320747    -3.737851    -0.667348
  N     -0.181956    -5.457875     0.098824
  H     -0.829152    -6.067022    -0.370978
  H      0.765053    -5.781031     0.198653
  N      4.658293    -3.651488    -0.471412
  O      3.972610    -4.686798    -0.611235
  O      5.849836    -3.653041    -0.752408
  O      6.489321     2.936414     0.114308
  H      7.282978     2.392550     0.104629
  N      0.175509     5.448463     0.110996
  H     -0.773309     5.775793     0.052507
  H      0.827800     6.020395     0.618945
  H      2.247688    -4.351270    -0.382474
62
id_28_30_maxcontrast_2_NH_S_COH_CCN_CCN SCF Done: -2689.50579459 A.U.
  C     -1.113887    -2.928785    -0.165649
  C     -0.502571    -1.750790    -0.599581
  C      0.876620    -1.946646    -0.559160
  C      1.104850    -3.238777    -0.102667
  C      2.307381    -3.967956     0.126926
  C      3.591439    -3.456779     0.102069
  C      4.822294    -4.199060     0.190053
  C      5.822587    -3.282388     0.109820
  C      5.170475    -2.003289    -0.014003
  C      5.824548    -0.708759    -0.098734
  C      5.184123     0.492416    -0.098220
  C      5.813721     1.790243    -0.191504
  C      4.958594     2.824317    -0.155844
  C      3.572748     2.432732    -0.029612
  C      2.511720     3.289945     0.005935
  C      1.113887     2.928785     0.165649
  C      0.502571     1.750790     0.599581
  C     -0.876620     1.946646     0.559160
  C     -1.104850     3.238777     0.102667
  C     -2.307381     3.967956    -0.126926
  C     -3.591439     3.456779    -0.102069
  C     -4.822294     4.199060    -0.190053
  C     -5.822587     3.282388    -0.109820
  C     -5.170475     2.003289     0.014003
  C     -5.824548     0.708759     0.098734
  C     -5.184123    -0.492416     0.098220
  C     -5.813721    -1.790243     0.191504
  C     -4.958594    -2.824317     0.155844
  C     -3.572748    -2.432732     0.029612
  C     -2.511720    -3.289945    -0.005935
  N      3.857723    -2.112675    -0.023986
  N     -3.857723     2.112675     0.023986
  H     -1.001237    -0.860863    -0.940603
  H      1.648366    -1.251735    -0.836054
  H      4.949379    -5.270441     0.265608
  H      6.886902    -3.458778     0.130730
  H      6.887077     1.882652    -0.284177
  H      5.248759     3.864344    -0.211605
  H     -4.949379     5.270441    -0.265608
  H     -6.886902     3.458778    -0.130730
  H     -6.887077    -1.882652     0.284177
  H     -5.248759    -3.864344     0.211605
  H     -1.648366     1.251735     0.836054
  H      1.001237     0.860863     0.940603
  S      3.439271     0.677156     0.033794
  S     -3.439271    -0.677156    -0.033794
  N      0.123085     3.817107    -0.117478
  N     -0.123085    -3.817107     0.117478
  H      0.256049     4.763676    -0.443196
  H     -0.256049    -4.763676     0.443196
  O     -2.079909     5.265547    -0.386046
  H     -2.896275     5.707882    -0.641906
  O      2.079909    -5.265547     0.386046
  H      2.896275    -5.707882     0.641906
  C     -7.251997     0.706041     0.179726
  N     -8.399646     0.711583     0.242912
  C      7.251997    -0.706041    -0.179726
  N      8.399646    -0.711583    -0.242912
  C      2.767591     4.685914    -0.159049
  N      2.917870     5.816873    -0.305339
  C     -2.767591    -4.685914     0.159049
  N     -2.917870    -5.816873     0.305339
64
id_28_30_maxcontrast_2_NH_S_COH_CCN_CNHH SCF Done: -2615.75836536 A.U.
  C     -0.593202    -3.103781    -0.308496
  C     -0.191487    -1.879101    -0.834296
  C      1.199203    -1.800036    -0.717068
  C      1.636487    -2.977929    -0.125766
  C      2.943554    -3.463700     0.205693
  C      4.107660    -2.742116     0.178671
  C      5.451292    -3.245148     0.359731
  C      6.273914    -2.177159     0.233306
  C      5.410665    -1.036750    -0.006009
  C      5.839281     0.340009    -0.138635
  C      4.988674     1.413699    -0.167697
  C      5.391954     2.796286    -0.235722
  C      4.371867     3.671462    -0.167445
  C      3.072660     3.067521    -0.052816
  C      1.884498     3.725334     0.031576
  C      0.604062     3.103040     0.308968
  C      0.232498     1.911957     0.915655
  C     -1.169155     1.842869     0.907564
  C     -1.643917     2.994733     0.306563
  C     -2.978804     3.490591     0.083445
  C     -4.115937     2.748191     0.030164
  C     -5.466527     3.262951    -0.081846
  C     -6.277704     2.185604    -0.079757
  C     -5.401737     1.024296     0.023609
  C     -5.835350    -0.355079     0.019039
  C     -4.987992    -1.433471    -0.003758
  C     -5.400943    -2.812708    -0.072423
  C     -4.381707    -3.688630    -0.148411
  C     -3.077438    -3.088021    -0.132532
  C     -1.887708    -3.747342    -0.182849
  N      0.532740    -3.758015     0.099394
  N      4.143162    -1.377747    -0.047517
  S      3.245088     1.295448    -0.059840
  N     -0.551615     3.765281    -0.026713
  N     -4.136163     1.360097     0.090490
  S     -3.243234    -1.318651    -0.005074
  H     -0.836444    -1.140722    -1.279129
  H      1.843186    -0.996487    -1.026810
  H      5.759707    -4.268921     0.523536
  H      7.351134    -2.156650     0.296073
  H      6.435452     3.069333    -0.305567
  H      4.523424     4.742662    -0.157967
  H     -5.735453     4.305287    -0.143553
  H     -7.354723     2.158990    -0.145985
  H     -6.447935    -3.080636    -0.086272
  H     -4.536213    -4.754744    -0.249511
  H     -1.792352     1.060346     1.304670
  H      0.901711     1.187239     1.347389
  H      0.537117    -4.638417     0.590067
  O      2.926680    -4.769383     0.557255
  H      3.790700    -5.029730     0.891905
  C      7.240751     0.592246    -0.196869
  N      8.373305     0.792120    -0.241977
  N      1.782944     5.101466    -0.220254
  H      2.629321     5.543087    -0.543161
  H      1.345267     5.630312     0.523216
  O     -3.093084     4.833723    -0.123517
  H     -2.439073     5.291876     0.414380
  C     -7.238019    -0.607677     0.000872
  N     -8.370456    -0.812806    -0.013247
  N     -1.801144    -5.135627    -0.041049
  H     -1.266764    -5.601724    -0.762550
  H     -2.667836    -5.610393     0.155191
  H     -0.556439     4.529609    -0.685841
64
id_28_30_maxcontrast_2_NH_S_COH_CCN_CNOO SCF Done: -2914.01621672 A.U.
  C      1.135846     3.197088     0.251161
  C      0.584427     1.947295     0.743679
  C     -0.767606     2.032231     0.719935
  C     -1.127449     3.339873     0.257476
  C     -2.333045     3.963713     0.146404
  C     -3.632510     3.324591     0.182463
  C     -4.885664     4.062021     0.196711
  C     -5.856864     3.127311     0.151789
  C     -5.176550     1.845902     0.104831
  C     -5.764181     0.613094    -0.042259
  C     -5.126857    -0.659972    -0.126670
  C     -5.762505    -1.846629    -0.440239
  C     -4.916978    -2.953999    -0.473457
  C     -3.601790    -2.649755    -0.167571
  C     -2.473493    -3.554434    -0.026200
  C     -1.135883    -3.197201    -0.250706
  C     -0.584550    -1.947536    -0.743675
  C      0.767482    -2.032459    -0.720192
  C      1.127430    -3.339990    -0.257480
  C      2.333059    -3.963733    -0.146362
  C      3.632491    -3.324589    -0.182912
  C      4.885670    -4.061996    -0.197822
  C      5.856856    -3.127280    -0.153214
  C      5.176541    -1.845882    -0.105758
  C      5.764161    -0.613099     0.041344
  C      5.126821     0.659955     0.126284
  C      5.762477     1.846443     0.440424
  C      4.916957     2.953803     0.474132
  C      3.601798     2.649680     0.168060
  C      2.473504     3.554434     0.027101
  N      0.073162     4.002531     0.016754
  N     -3.808477     2.024108     0.139006
  S     -3.433769    -0.942012     0.149381
  N     -0.073143    -4.002567    -0.016321
  N      3.808430    -2.024133    -0.139354
  S      3.433756     0.942136    -0.149629
  H      1.161162     1.110438     1.095201
  H     -1.482228     1.288658     1.030261
  H     -4.983950     5.134489     0.228562
  H     -6.925788     3.273887     0.140194
  H     -6.821877    -1.897796    -0.651896
  H     -5.250088    -3.951620    -0.694441
  H      4.983927    -5.134464    -0.229810
  H      6.925794    -3.273799    -0.142152
  H      6.821851     1.897518     0.652090
  H      5.250051     3.951319     0.695619
  H      1.482026    -1.288952    -1.030851
  H     -1.161361    -1.110763    -1.095265
  H      0.246918     4.875544    -0.473082
  O     -2.412962     5.293966    -0.071500
  H     -1.596508     5.736321     0.185165
  C     -7.196812     0.592725    -0.144236
  N     -8.341609     0.570502    -0.228369
  N     -2.758295    -4.897607     0.385858
  O     -1.815445    -5.658598     0.666318
  O     -3.913597    -5.274103     0.465050
  O      2.413069    -5.293929     0.071962
  H      1.596702    -5.736429    -0.184731
  C      7.196837    -0.592679     0.142741
  N      8.341668    -0.570438     0.226407
  N      2.758353     4.897767    -0.384306
  O      1.815518     5.658844    -0.664689
  O      3.913655     5.274372    -0.463032
  H     -0.246665    -4.875455     0.473794
62
id_28_30_maxcontrast_2_NH_S_COH_CNOO_CF SCF Done: -2928.04326287 A.U.
  C      0.554007    -3.128720     0.145463
  C      0.125637    -1.814582     0.576968
  C     -1.221854    -1.776250     0.568275
  C     -1.712357    -3.063066     0.125785
  C     -2.996262    -3.505506    -0.061884
  C     -4.164294    -2.705274     0.039303
  C     -5.526481    -3.262899     0.066378
  C     -6.362494    -2.218510     0.139449
  C     -5.510679    -1.019251     0.142418
  C     -5.888531     0.290655     0.106918
  C     -5.025488     1.442419     0.017857
  C     -5.375660     2.775536     0.022810
  C     -4.277193     3.647669    -0.041782
  C     -3.072596     2.990661    -0.105260
  C     -1.788008     3.628864    -0.139136
  C     -0.548341     3.113980    -0.291000
  C     -0.114202     1.757305    -0.548378
  C      1.232043     1.722778    -0.517207
  C      1.717979     3.060111    -0.251815
  C      2.998595     3.521356    -0.088815
  C      4.162064     2.709039    -0.004736
  C      5.511565     3.262633     0.200324
  C      6.350205     2.219610     0.228709
  C      5.510225     1.022208     0.064768
  C      5.888560    -0.285904     0.056953
  C      5.030567    -1.443155    -0.042159
  C      5.383824    -2.773942    -0.097924
  C      4.285183    -3.649992    -0.093614
  C      3.078104    -2.998590    -0.029637
  C      1.791040    -3.630800    -0.065718
  N     -0.613255    -3.851295    -0.070650
  N     -4.186426    -1.384275     0.085356
  S     -3.292140     1.268987    -0.071366
  N      0.616418     3.866435    -0.177035
  N      4.191894     1.391140    -0.086436
  S      3.295817    -1.277064     0.002525
  H      0.784307    -1.020127     0.886048
  H     -1.868152    -0.962302     0.846040
  H     -5.783207    -4.311177     0.072916
  H     -7.436899    -2.228740     0.204499
  H     -6.399578     3.111377     0.051920
  H     -4.358883     4.724404    -0.042165
  H      5.751569     4.306775     0.323887
  H      7.416289     2.225825     0.377217
  H      6.408456    -3.103714    -0.155448
  H      4.369502    -4.725482    -0.143559
  H      1.883435     0.884232    -0.684467
  H     -0.766516     0.927030    -0.761227
  H     -0.658795    -4.801752    -0.398042
  O     -3.121042    -4.857809    -0.332680
  H     -3.733912    -4.983487    -1.062406
  N     -7.335529     0.564643     0.136734
  O     -8.013994    -0.057814     0.930518
  O     -7.768446     1.396419    -0.637345
  F     -1.845087     4.969065     0.050523
  O      3.125441     4.887005     0.142830
  H      3.550503     5.299707    -0.615193
  N      7.331201    -0.562377     0.166641
  O      7.962898     0.027695     1.020387
  O      7.806368    -1.366838    -0.611729
  F      1.839967    -4.943816    -0.398088
  H      0.658265     4.829970     0.111533
68
id_28_30_maxcontrast_2_NH_Se_CCHHH_CCN_CNHH SCF Done: -6550.75262575 A.U.
  C     -0.463565    -3.180155    -0.363464
  C     -0.042794    -2.025430    -1.008136
  C      1.353337    -1.971601    -0.916618
  C      1.785989    -3.095160    -0.223338
  C      3.106411    -3.588375     0.099046
  C      4.220865    -2.805223     0.079539
  C      5.603583    -3.245053     0.257046
  C      6.376865    -2.150557     0.155319
  C      5.461261    -1.032956    -0.056027
  C      5.845645     0.355326    -0.116306
  C      4.946198     1.392675    -0.092826
  C      5.284890     2.788275    -0.064681
  C      4.249505     3.648431     0.039094
  C      2.937314     3.077473     0.088303
  C      1.768434     3.774906     0.151360
  C      0.463592     3.180322     0.363754
  C      0.042804     2.025472     1.008296
  C     -1.353246     1.971587     0.916733
  C     -1.785965     3.095182     0.223433
  C     -3.106390     3.588360    -0.098778
  C     -4.220840     2.805187    -0.079512
  C     -5.603499     3.245018    -0.257190
  C     -6.376779     2.150495    -0.155683
  C     -5.461244     1.032930     0.055806
  C     -5.845690    -0.355316     0.116161
  C     -4.946319    -1.392739     0.092798
  C     -5.284945    -2.788287     0.064943
  C     -4.249498    -3.648363    -0.039048
  C     -2.937357    -3.077288    -0.088573
  C     -1.768498    -3.774820    -0.151411
  N      0.660920    -3.825979     0.078504
  N      4.212176    -1.421736    -0.116918
  Se     3.078946     1.161160    -0.015301
  N     -0.660947     3.826136    -0.078138
  N     -4.212129     1.421660     0.116781
  Se    -3.078922    -1.161298     0.015202
  H     -0.676162    -1.326393    -1.528528
  H      2.005722    -1.224245    -1.329906
  H      5.942437    -4.255976     0.416962
  H      7.451427    -2.079740     0.228077
  H      6.320519     3.099681    -0.095583
  H      4.414740     4.716237     0.120543
  H     -5.942420     4.255904    -0.417222
  H     -7.451322     2.079722    -0.228771
  H     -6.320578    -3.099653     0.096138
  H     -4.414617    -4.716191    -0.120342
  H     -2.005709     1.224272     1.329959
  H      0.676264     1.326549     1.528735
  H      0.620315    -4.632437     0.680389
  C      3.190265    -5.046261     0.463580
  H      2.662186    -5.238221     1.403858
  H      2.730267    -5.670141    -0.306885
  H      4.213323    -5.379756     0.604633
  C      7.237578     0.661225    -0.137510
  N      8.361380     0.909480    -0.155395
  N      1.713758     5.153380    -0.063509
  H      2.584862     5.597709    -0.306028
  H      1.193103     5.673084     0.630155
  C     -3.190410     5.046325    -0.462989
  H     -2.730433     5.670040     0.307608
  H     -2.662426     5.238585    -1.403265
  H     -4.213526     5.379729    -0.603852
  C     -7.237638    -0.661162     0.137345
  N     -8.361453    -0.909362     0.155121
  N     -1.713672    -5.153376     0.063386
  H     -1.192912    -5.672859    -0.630412
  H     -2.584825    -5.597818     0.305586
  H     -0.620401     4.632543    -0.680082
68
id_28_30_maxcontrast_2_NH_Se_CCHHH_CCN_CNOO SCF Done: -6849.00977391 A.U.
  C      0.888777     3.372449    -0.324655
  C      0.342608     2.149209    -0.910577
  C     -1.000631     2.224897    -0.885578
  C     -1.383957     3.507958    -0.327573
  C     -2.602956     4.073633    -0.135763
  C     -3.842008     3.316561    -0.215229
  C     -5.170085     3.938617    -0.231951
  C     -6.060525     2.932829    -0.185602
  C     -5.275160     1.710422    -0.129081
  C     -5.762282     0.446470     0.060598
  C     -5.010171    -0.769436     0.176407
  C     -5.533939    -1.986986     0.535406
  C     -4.631232    -3.062986     0.579140
  C     -3.334494    -2.766643     0.239055
  C     -2.217247    -3.688779     0.080039
  C     -0.888760    -3.372450     0.324752
  C     -0.342573    -2.149214     0.910668
  C      1.000667    -2.224885     0.885615
  C      1.383986    -3.507943     0.327618
  C      2.602976    -4.073657     0.135830
  C      3.842029    -3.316587     0.215172
  C      5.170111    -3.938631     0.231763
  C      6.060538    -2.932836     0.185334
  C      5.275158    -1.710431     0.128943
  C      5.762269    -0.446472    -0.060725
  C      5.010163     0.769445    -0.176431
  C      5.533941     1.987017    -0.535348
  C      4.631240     3.063023    -0.579014
  C      3.334502     2.766660    -0.238954
  C      2.217264     3.688808    -0.079957
  N     -0.184500     4.153568    -0.049920
  N     -3.925022     2.004380    -0.175888
  Se    -3.174154    -0.924271    -0.161314
  N      0.184523    -4.153580     0.050024
  N      3.925029    -2.004400     0.175865
  Se     3.174145     0.924268     0.161306
  H      0.933544     1.352101    -1.327895
  H     -1.708782     1.504179    -1.254811
  H     -5.383866     4.994396    -0.270405
  H     -7.137957     2.990347    -0.175441
  H     -6.583504    -2.106434     0.772500
  H     -4.944430    -4.061083     0.833861
  H      5.383911    -4.994407     0.270166
  H      7.137969    -2.990346     0.175057
  H      6.583507     2.106475    -0.772435
  H      4.944445     4.061134    -0.833680
  H      1.708820    -1.504165     1.254843
  H     -0.933499    -1.352127     1.328035
  H     -0.045034     5.028784     0.435525
  C     -7.186697     0.311353     0.179274
  N     -8.324787     0.193818     0.278058
  N     -2.524071    -5.013932    -0.416458
  O     -3.684785    -5.361692    -0.510094
  O     -1.593799    -5.763319    -0.737591
  C      7.186677    -0.311358    -0.179498
  N      8.324760    -0.193828    -0.278364
  N      2.524061     5.013948     0.416544
  O      1.593754     5.763458     0.737343
  O      3.684776     5.361608     0.510529
  H      0.045116    -5.028670    -0.435655
  C      2.720082    -5.523666    -0.251553
  H      1.776097    -6.057141    -0.164723
  H      3.082983    -5.633974    -1.276993
  H      3.429861    -6.036560     0.399578
  C     -2.720137     5.523593     0.251765
  H     -3.083531     5.633768     1.277041
  H     -1.776082     6.057032     0.165490
  H     -3.429568     6.036627    -0.399643
64
id_28_30_maxcontrast_2_NH_Se_CCN_CCN_CNHH SCF Done: -6656.60396353 A.U.
  C     -0.405921    -3.194529    -0.366732
  C     -0.065940    -2.015243    -1.017592
  C      1.326274    -1.883350    -0.971243
  C      1.831789    -2.988025    -0.300070
  C      3.191161    -3.397314    -0.006044
  C      4.286955    -2.581456    -0.013430
  C      5.674081    -3.031442     0.188180
  C      6.437742    -1.936756     0.111869
  C      5.511624    -0.809596    -0.102352
  C      5.874802     0.554636    -0.113467
  C      4.934046     1.589797    -0.091172
  C      5.232892     2.971575     0.011729
  C      4.156372     3.804353     0.111776
  C      2.882806     3.193744     0.082042
  C      1.669274     3.852716     0.149920
  C      0.405904     3.194717     0.366937
  C      0.065923     2.015321     1.017620
  C     -1.326279     1.883383     0.971203
  C     -1.831796     2.988111     0.300079
  C     -3.191165     3.397384     0.006041
  C     -4.286936     2.581487     0.013332
  C     -5.674069     3.031464    -0.188286
  C     -6.437702     1.936756    -0.112087
  C     -5.511560     0.809619     0.102221
  C     -5.874747    -0.554630     0.113367
  C     -4.934047    -1.589791     0.091153
  C     -5.232943    -2.971622    -0.011663
  C     -4.156451    -3.804387    -0.111695
  C     -2.882856    -3.193697    -0.081918
  C     -1.669298    -3.852611    -0.149791
  N      0.772175    -3.780330     0.038900
  N      4.256131    -1.219307    -0.199339
  Se     3.085610     1.300850    -0.103555
  N     -0.772206     3.780533    -0.038668
  N     -4.256079     1.219337     0.199193
  Se    -3.085594    -1.301081     0.103555
  H     -0.751684    -1.355019    -1.521827
  H      1.926087    -1.100779    -1.399672
  H      5.979301    -4.053102     0.355737
  H      7.509436    -1.854158     0.209431
  H      6.258154     3.314601     0.043455
  H      4.285497     4.870802     0.255967
  H     -5.979279     4.053131    -0.355818
  H     -7.509387     1.854116    -0.209705
  H     -6.258195    -3.314679    -0.043352
  H     -4.285650    -4.870839    -0.255775
  H     -1.926040     1.100708     1.399515
  H      0.751642     1.355089     1.521882
  H      0.834940    -4.585027     0.645168
  C      3.353875    -4.777182     0.319508
  N      3.398879    -5.893981     0.594180
  C      7.256172     0.896604    -0.060800
  N      8.369988     1.183778    -0.020260
  N      1.584405     5.204329    -0.042229
  H      2.415708     5.717130    -0.283142
  H      0.884958     5.719928     0.469159
  C     -3.353910     4.777269    -0.319434
  N     -3.398961     5.894063    -0.594113
  C     -7.256133    -0.896558     0.060697
  N     -8.369960    -1.183681     0.020172
  N     -1.584377    -5.204273     0.042251
  H     -0.884919    -5.719851    -0.469158
  H     -2.415689    -5.717105     0.283105
  H     -0.835016     4.585190    -0.644982
64
id_28_30_maxcontrast_2_NH_Se_CCN_CCN_CNOO SCF Done: -6954.85045247 A.U.
  C      0.738521    -3.425134     0.364742
  C      0.278887    -2.150217     0.922930
  C     -1.063333    -2.128784     0.902093
  C     -1.527534    -3.400681     0.376756
  C     -2.802228    -3.863861     0.193648
  C     -4.007517    -3.060730     0.251545
  C     -5.354239    -3.642881     0.219796
  C     -6.204403    -2.606054     0.177588
  C     -5.373306    -1.406158     0.163758
  C     -5.804249    -0.129346    -0.039513
  C     -4.984256     1.051924    -0.161782
  C     -5.426013     2.274190    -0.597065
  C     -4.458654     3.296999    -0.653333
  C     -3.199773     2.942332    -0.248941
  C     -2.031469     3.803508    -0.111929
  C     -0.738534     3.425178    -0.364416
  C     -0.278960     2.150341    -0.922866
  C      1.063264     2.128877    -0.902104
  C      1.527517     3.400686    -0.376630
  C      2.802235     3.863880    -0.193693
  C      4.007502     3.060741    -0.251734
  C      5.354251     3.642868    -0.220120
  C      6.204391     2.606018    -0.178074
  C      5.373260     1.406140    -0.164211
  C      5.804231     0.129327     0.038994
  C      4.984250    -1.051957     0.161415
  C      5.426100    -2.274201     0.596718
  C      4.458683    -3.296924     0.653296
  C      3.199721    -2.942134     0.249160
  C      2.031491    -3.803434     0.112401
  N     -0.404446    -4.140505     0.113073
  N     -4.031966    -1.750674     0.245304
  Se    -3.162489     1.120747     0.253006
  N      0.404460     4.140506    -0.112780
  N      4.031927     1.750682    -0.245549
  Se     3.162444    -1.120820    -0.252800
  H      0.930394    -1.386778     1.312586
  H     -1.725633    -1.353034     1.243925
  H     -5.582564    -4.697529     0.219631
  H     -7.282421    -2.622697     0.135863
  H     -6.456705     2.438191    -0.884010
  H     -4.703289     4.297204    -0.972092
  H      5.582576     4.697516    -0.219909
  H      7.282416     2.622618    -0.136509
  H      6.456838    -2.438253     0.883457
  H      4.703318    -4.297122     0.972066
  H      1.725504     1.353147    -1.244100
  H     -0.930503     1.386950    -1.312549
  H     -0.368884    -5.064111    -0.300124
  C     -2.951948    -5.236289    -0.164691
  N     -3.046390    -6.346233    -0.450416
  C     -7.215474     0.073810    -0.193548
  N     -8.342896     0.251405    -0.320830
  N     -2.274440     5.165064     0.387200
  O     -3.417868     5.536114     0.529677
  O     -1.305762     5.874166     0.640500
  C      2.951998     5.236293     0.164681
  N      3.046491     6.346224     0.450438
  C      7.215476    -0.073859     0.192786
  N      8.342917    -0.251486     0.319865
  N      2.274512    -5.165048    -0.386617
  O      1.305828    -5.874470    -0.639023
  O      3.417925    -5.535790    -0.529903
  H      0.368962     5.063859     0.300989
62
id_28_30_maxcontrast_2_NH_Se_CCN_CNOO_CF SCF Done: -6968.90259672 A.U.
  C      0.332726    -3.180261     0.312825
  C     -0.062731    -1.889403     0.798425
  C     -1.414574    -1.821749     0.781729
  C     -1.924669    -3.071531     0.283058
  C     -3.252632    -3.467150     0.071635
  C     -4.366354    -2.588149     0.090931
  C     -5.762050    -3.060255    -0.002055
  C     -6.536549    -1.972773     0.038220
  C     -5.616866    -0.823472     0.126256
  C     -5.911121     0.506006     0.062620
  C     -4.953240     1.581817    -0.002647
  C     -5.184312     2.939086    -0.006077
  C     -4.039395     3.753687    -0.054854
  C     -2.842779     3.082702    -0.115581
  C     -1.562488     3.706064    -0.100795
  C     -0.330513     3.180807    -0.328882
  C      0.070083     1.887679    -0.804271
  C      1.421698     1.820674    -0.773616
  C      1.926580     3.072961    -0.275713
  C      3.251866     3.469539    -0.051168
  C      4.366052     2.590189    -0.050696
  C      5.760751     3.063682     0.053155
  C      6.535915     1.975988     0.040569
  C      5.617670     0.825666    -0.042671
  C      5.911322    -0.504618    -0.038070
  C      4.953690    -1.583581    -0.059926
  C      5.181627    -2.940706    -0.105273
  C      4.036298    -3.754414    -0.040267
  C      2.843217    -3.083759     0.070773
  C      1.561641    -3.704678     0.065910
  N     -0.854670    -3.867870     0.058513
  N     -4.314380    -1.267558     0.167125
  Se    -3.112720     1.218699    -0.075350
  N      0.853962     3.870151    -0.066096
  N      4.315491     1.269681    -0.116664
  Se     3.116798    -1.220080     0.075383
  H      0.607961    -1.128986     1.163911
  H     -2.043901    -1.017044     1.113393
  H     -6.066114    -4.093070    -0.078564
  H     -7.610732    -1.915716     0.008750
  H     -6.181588     3.349794     0.008879
  H     -4.094303     4.833860    -0.044942
  H      6.064035     4.097640     0.116178
  H      7.608688     1.919921     0.103534
  H      6.174535    -3.349234    -0.207477
  H      4.088131    -4.833812    -0.086080
  H      2.054279     1.014757    -1.095833
  H     -0.597506     1.126355    -1.173684
  H     -0.904086    -4.801984    -0.322274
  C     -3.458972    -4.838993    -0.237465
  N     -3.553277    -5.958587    -0.491052
  N     -7.335475     0.877852     0.020600
  O     -8.102375     0.264313     0.736585
  O     -7.661808     1.778649    -0.728045
  F     -1.575661     5.010050     0.232668
  C      3.454366     4.842350     0.256105
  N      3.545820     5.962996     0.506129
  N      7.333815    -0.881927     0.002218
  O      8.064380    -0.278282     0.762064
  O      7.693631    -1.779940    -0.734670
  F      1.568498    -5.004838    -0.281968
  H      0.899277     4.806045     0.310789
62
id_28_30_maxcontrast_2_NH_Se_CF_CCN_CNHH SCF Done: -6670.65429201 A.U.
  C     -0.647335     3.177206     0.384804
  C     -0.230474     2.025774     1.040911
  C      1.165218     1.966752     0.958680
  C      1.588124     3.088434     0.262285
  C      2.898524     3.542600    -0.086809
  C      4.066266     2.862334    -0.095615
  C      5.389398     3.408851    -0.340387
  C      6.244516     2.372875    -0.235960
  C      5.424926     1.196850     0.044617
  C      5.890992    -0.166232     0.124354
  C      5.041723    -1.244984     0.123690
  C      5.437823    -2.627040     0.104156
  C      4.440821    -3.530924    -0.004318
  C      3.105135    -3.014694    -0.066980
  C      1.963093    -3.750713    -0.157068
  C      0.647309    -3.177334    -0.384390
  C      0.230357    -2.026039    -1.040711
  C     -1.165251    -1.966816    -0.958071
  C     -1.588109    -3.088259    -0.261226
  C     -2.898502    -3.542335     0.088067
  C     -4.066273    -2.862135     0.096554
  C     -5.389416    -3.408602     0.341482
  C     -6.244556    -2.372693     0.236345
  C     -5.425032    -1.196836    -0.044848
  C     -5.891103     0.166257    -0.125316
  C     -5.041805     1.244993    -0.124643
  C     -5.437715     2.627031    -0.105882
  C     -4.440655     3.530821     0.003034
  C     -3.105096     3.014435     0.066749
  C     -1.963149     3.750488     0.157180
  N      0.475160     3.820207    -0.059560
  N      4.151760     1.494791     0.142322
  Se     3.165674    -1.094151     0.052749
  N     -0.475136    -3.820044     0.060554
  N     -4.151838    -1.494781    -0.142290
  Se    -3.165627     1.094048    -0.052862
  H     -0.868263     1.331405     1.561078
  H      1.818688     1.218513     1.371454
  H      5.613717     4.442800    -0.549938
  H      7.317624     2.378188    -0.351840
  H      6.485597    -2.894685     0.139623
  H      4.651312    -4.590984    -0.083464
  H     -5.613779    -4.442399     0.551719
  H     -7.317669    -2.378004     0.352208
  H     -6.485464     2.894656    -0.142224
  H     -4.650983     4.590949     0.081552
  H     -1.818835    -1.218737    -1.370930
  H      0.868228    -1.332006    -1.561235
  H      0.465572     4.644989    -0.639022
  F      2.925326     4.842234    -0.452959
  C      7.296993    -0.397594     0.130201
  N      8.432404    -0.585423     0.135037
  N      1.936926    -5.129139     0.042820
  H      2.813578    -5.560099     0.289598
  H      1.423297    -5.657412    -0.649451
  F     -2.925197    -4.841764     0.454950
  C     -7.297097     0.397552    -0.131939
  N     -8.432518     0.585291    -0.137404
  N     -1.936827     5.129038    -0.042640
  H     -1.423780     5.656921     0.650403
  H     -2.813442     5.560006    -0.289534
  H     -0.465577    -4.644574     0.640372
62
id_28_30_maxcontrast_2_NH_Se_CF_CCN_CNOO SCF Done: -6968.90258267 A.U.
  C      1.127681    -3.298590     0.340735
  C      0.566763    -2.067821     0.897697
  C     -0.776615    -2.153876     0.878547
  C     -1.130030    -3.448978     0.351071
  C     -2.339544    -4.007810     0.136827
  C     -3.644043    -3.402556     0.176811
  C     -4.885643    -4.158569     0.091159
  C     -5.870453    -3.237997     0.074977
  C     -5.211885    -1.943916     0.127932
  C     -5.796571    -0.712634    -0.025093
  C     -5.128127     0.549418    -0.097035
  C     -5.722230     1.747172    -0.422789
  C     -4.876329     2.865227    -0.484622
  C     -3.551145     2.627660    -0.198740
  C     -2.463625     3.589596    -0.094586
  C     -1.127649     3.298358    -0.340647
  C     -0.566699     2.067648    -0.897634
  C      0.776686     2.153662    -0.878394
  C      1.130077     3.448729    -0.350925
  C      2.339559     4.007772    -0.136900
  C      3.644056     3.402599    -0.176665
  C      4.885712     4.158632    -0.090737
  C      5.870478     3.238069    -0.074319
  C      5.211900     1.943948    -0.127518
  C      5.796583     0.712713     0.025528
  C      5.128072    -0.549429     0.097154
  C      5.722058    -1.747064     0.423441
  C      4.876095    -2.865219     0.485126
  C      3.551107    -2.627724     0.198670
  C      2.463574    -3.589697     0.094286
  N      0.062266    -4.101762     0.089579
  N     -3.843174    -2.104899     0.215347
  Se    -3.293432     0.794116     0.190751
  N     -0.062234     4.101537    -0.089501
  N      3.843202     2.104958    -0.215208
  Se     3.293454    -0.794044    -0.191366
  H      1.146649    -1.254136     1.296194
  H     -1.494444    -1.431081     1.226623
  H     -4.968571    -5.232416     0.045216
  H     -6.935303    -3.399990     0.010141
  H     -6.782103     1.815961    -0.633480
  H     -5.244931     3.848087    -0.723098
  H      4.968544     5.232480    -0.044589
  H      6.935329     3.399964    -0.009236
  H      6.781820    -1.815920     0.634651
  H      5.244700    -3.848034     0.723852
  H      1.494481     1.430825    -1.226421
  H     -1.146506     1.253854    -1.295997
  H      0.181729    -5.017042    -0.323887
  F     -2.346393    -5.302914    -0.233546
  C     -7.224173    -0.680453    -0.169300
  N     -8.365985    -0.645406    -0.285339
  N     -2.797251     4.925219     0.356920
  O     -3.965860     5.237637     0.475897
  O     -1.880855     5.711753     0.610350
  F      2.346249     5.302934     0.233265
  C      7.224143     0.680480     0.170082
  N      8.365927     0.645384     0.286409
  N      2.797312    -4.925141    -0.357437
  O      1.880961    -5.711847    -0.610528
  O      3.965957    -5.237206    -0.477065
  H     -0.181603     5.016801     0.324000
62
id_28_30_maxcontrast_2_NH_Se_CH_CCN_CNHH SCF Done: -6472.15243247 A.U.
  C     -0.836145     3.139136     0.319797
  C     -0.341160     2.024689     0.983606
  C      1.055172     2.060686     0.898240
  C      1.411943     3.202911     0.193914
  C      2.692344     3.751836    -0.145096
  C      3.880013     3.104135    -0.137757
  C      5.180736     3.721465    -0.390708
  C      6.098372     2.747129    -0.280344
  C      5.346410     1.522313     0.009619
  C      5.897036     0.197266     0.093977
  C      5.111227    -0.934254     0.114789
  C      5.589653    -2.286232     0.099956
  C      4.644147    -3.250158     0.017909
  C      3.283672    -2.814655    -0.024166
  C      2.183275    -3.620357    -0.089844
  C      0.836145    -3.139138    -0.319777
  C      0.341160    -2.024694    -0.983591
  C     -1.055171    -2.060688    -0.898222
  C     -1.411943    -3.202910    -0.193891
  C     -2.692344    -3.751833     0.145121
  C     -3.880013    -3.104132     0.137775
  C     -5.180737    -3.721461     0.390724
  C     -6.098373    -2.747125     0.280353
  C     -5.346411    -1.522313    -0.009623
  C     -5.897036    -0.197266    -0.093986
  C     -5.111228     0.934254    -0.114807
  C     -5.589652     2.286233    -0.099966
  C     -4.644145     3.250156    -0.017909
  C     -3.283671     2.814652     0.024170
  C     -2.183276     3.620355     0.089867
  N      0.246374     3.856998    -0.122853
  N      4.058312     1.744851     0.108914
  Se     3.231711    -0.893712     0.073491
  N     -0.246374    -3.856997     0.122879
  N     -4.058310    -1.744849    -0.108899
  Se    -3.231710     0.893711    -0.073540
  H     -0.930250     1.294733     1.512944
  H      1.756135     1.363331     1.321721
  H      5.343162     4.766460    -0.610484
  H      7.169280     2.812484    -0.398262
  H      6.651917    -2.490654     0.118251
  H      4.916844    -4.296460    -0.056740
  H     -5.343164    -4.766455     0.610505
  H     -7.169281    -2.812479     0.398269
  H     -6.651917     2.490655    -0.118255
  H     -4.916843     4.296458     0.056756
  H     -1.756135    -1.363334    -1.321705
  H      0.930252    -1.294741    -1.512931
  H      0.167326     4.638399    -0.754665
  C      7.313631     0.050226     0.079513
  N      8.458333    -0.070684     0.068500
  N      2.251777    -4.991610     0.134308
  H      3.158249    -5.362436     0.370317
  H      1.750199    -5.565368    -0.529456
  C     -7.313631    -0.050225    -0.079512
  N     -8.458333     0.070685    -0.068494
  N     -2.251781     4.991611    -0.134260
  H     -1.750197     5.565359     0.529507
  H     -3.158252     5.362441    -0.370265
  H     -0.167325    -4.638395     0.754694
  H     -2.710667    -4.801168     0.424819
  H      2.710666     4.801172    -0.424791
62
id_28_30_maxcontrast_2_NH_Se_CH_CCN_CNOO SCF Done: -6770.40905956 A.U.
  C      1.320980     3.244811    -0.325920
  C      0.671817     2.059649    -0.895362
  C     -0.658296     2.242599    -0.870378
  C     -0.930011     3.564052    -0.333182
  C     -2.097639     4.213009    -0.125682
  C     -3.417001     3.644656    -0.178654
  C     -4.631356     4.462569    -0.098310
  C     -5.663875     3.604078    -0.070894
  C     -5.071452     2.271604    -0.112171
  C     -5.726957     1.085362     0.058815
  C     -5.129855    -0.221591     0.137114
  C     -5.782020    -1.369280     0.510287
  C     -5.001524    -2.540583     0.553762
  C     -3.685080    -2.389799     0.202470
  C     -2.665363    -3.424933     0.068268
  C     -1.320996    -3.244786     0.325952
  C     -0.671827    -2.059639     0.895411
  C      0.658285    -2.242600     0.870410
  C      0.929988    -3.564044     0.333180
  C      2.097610    -4.213003     0.125655
  C      3.416975    -3.644655     0.178622
  C      4.631326    -4.462570     0.098258
  C      5.663848    -3.604082     0.070847
  C      5.071428    -2.271607     0.112148
  C      5.726933    -1.085363    -0.058825
  C      5.129830     0.221590    -0.137104
  C      5.781998     1.369286    -0.510255
  C      5.001498     2.540588    -0.553716
  C      3.685051     2.389792    -0.202449
  C      2.665356     3.424941    -0.068235
  N      0.311250     4.122046    -0.074355
  N     -3.694966     2.360450    -0.209808
  Se    -3.330623    -0.582956    -0.230132
  N     -0.311280    -4.122026     0.074356
  N      3.694942    -2.360451     0.209793
  Se     3.330599     0.582950     0.230158
  H      1.197608     1.209846    -1.294984
  H     -1.428613     1.576746    -1.219694
  H     -4.660270     5.541423    -0.063817
  H     -6.719016     3.820163    -0.005391
  H     -6.834048    -1.368076     0.765820
  H     -5.420004    -3.495687     0.824538
  H      4.660237    -5.541424     0.063750
  H      6.718987    -3.820167     0.005333
  H      6.834027     1.368089    -0.765778
  H      5.419978     3.495702    -0.824463
  H      1.428610    -1.576761     1.219735
  H     -1.197610    -1.209842     1.295055
  H      0.504506     5.009579     0.368941
  C     -7.151015     1.136534     0.220834
  N     -8.291549     1.165957     0.353055
  N     -3.101679    -4.720589    -0.428387
  O     -4.289116    -4.931941    -0.563879
  O     -2.248531    -5.569743    -0.697813
  C      7.150990    -1.136534    -0.220852
  N      8.291524    -1.165955    -0.353079
  N      3.101789     4.720577     0.428376
  O      2.248753     5.569856     0.697768
  O      4.289254     4.931805     0.563819
  H     -0.504545    -5.009540    -0.368975
  H      2.046475    -5.256327    -0.166454
  H     -2.046512     5.256338     0.166409
56
id_28_30_maxcontrast_2_NH_Se_CH_CH_CH SCF Done: -6176.96881161 A.U.
  C      1.945774     3.227894    -0.122676
  C      3.237097     3.558712     0.132212
  C      4.349637     2.645056     0.078793
  N      4.257382     1.337601    -0.012634
  C      5.554281     0.845682    -0.007962
  C      5.842225    -0.480920    -0.031220
  C      4.894918    -1.549105    -0.047864
  C      5.182702    -2.890859    -0.108157
  C      4.074695    -3.763766    -0.105773
  C      2.840556    -3.162145    -0.024876
  C      1.580472    -3.858036    -0.072532
  C      0.344975    -3.356961     0.163895
  C     -0.071778    -2.058096     0.674562
  C     -1.410832    -1.982644     0.650389
  C     -1.945771    -3.227851     0.122200
  C     -3.237094    -3.558541    -0.132876
  C     -4.349631    -2.645004    -0.079138
  N     -4.257409    -1.337536     0.012602
  C     -5.554259    -0.845662     0.008309
  C     -5.842244     0.480944     0.032048
  C     -4.894961     1.549080     0.048748
  C     -5.182620     2.890870     0.109390
  C     -4.074624     3.763694     0.106507
  C     -2.840495     3.162071     0.024825
  C     -1.580522     3.858054     0.071985
  C     -0.344975     3.356967    -0.164198
  C      0.071733     2.057836    -0.674215
  C      1.410792     1.982455    -0.650248
  C      5.750935     3.072611     0.150558
  C      6.495267     1.952282     0.083695
  C     -5.750925    -3.072536    -0.150779
  C     -6.495264    -1.952227    -0.083464
  N      0.845384     4.047116     0.064492
  N     -0.845435    -4.046968    -0.065257
  Se    -3.036847     1.287745    -0.032234
  Se     3.036848    -1.287771     0.031963
  H     -0.597010     1.308550    -1.063887
  H      2.038567     1.175404    -0.982867
  H      3.463400     4.577149     0.428870
  H      6.091915     4.094548     0.231189
  H      7.571517     1.863735     0.104163
  H      6.887673    -0.774778    -0.028811
  H      6.204909    -3.247030    -0.158321
  H      4.182412    -4.840153    -0.163460
  H      1.646367    -4.900411    -0.373095
  H      0.596943    -1.309017     1.064671
  H     -2.038601    -1.175712     0.983309
  H     -3.463296    -4.576898    -0.429913
  H     -6.091894    -4.094460    -0.231625
  H     -7.571518    -1.863681    -0.103728
  H     -6.887701     0.774768     0.030050
  H     -1.646488     4.900602     0.371948
  H     -6.204771     3.247123     0.160129
  H     -4.182288     4.840072     0.164467
  H      0.884560     4.897804     0.599820
  H     -0.884570    -4.897397    -0.601001
60
id_28_30_maxcontrast_2_NH_Se_CH_CH_CNOO SCF Done: -6585.97086985 A.U.
  C      1.895495     2.995224     0.334914
  C      1.036614     1.953168     0.902803
  C     -0.238800     2.373904     0.859072
  C     -0.261900     3.714590     0.307634
  C     -1.291317     4.552473     0.065801
  C     -2.695859     4.221995     0.105631
  C     -3.753480     5.221485    -0.007087
  C     -4.914463     4.536554    -0.034476
  C     -4.554195     3.132173     0.042492
  C     -5.396429     2.076660    -0.114561
  C     -5.060172     0.695801    -0.166166
  C     -5.927701    -0.310649    -0.514407
  C     -5.394005    -1.611681    -0.557684
  C     -4.064115    -1.718160    -0.229767
  C     -3.260442    -2.928444    -0.096627
  C     -1.895463    -2.995209    -0.334841
  C     -1.036623    -1.953170    -0.902838
  C      0.238793    -2.373883    -0.859126
  C      0.261924    -3.714604    -0.307758
  C      1.291349    -4.552525    -0.066126
  C      2.695905    -4.222018    -0.106024
  C      3.753509    -5.221598     0.006506
  C      4.914510    -4.536714     0.033875
  C      4.554326    -3.132309    -0.043047
  C      5.396537    -2.076812     0.114029
  C      5.060296    -0.695949     0.165856
  C      5.927826     0.310486     0.513932
  C      5.394172     1.611591     0.557301
  C      4.064240     1.718290     0.229784
  C      3.260514     2.928545     0.096772
  N      1.069415     4.036547     0.064249
  N     -3.178657     3.001210     0.153384
  Se    -3.360217    -0.010310     0.178808
  N     -1.069395    -4.036584    -0.064320
  N      3.178720    -3.001318    -0.153731
  Se     3.359951     0.010162    -0.178661
  H      1.393385     1.025931     1.315772
  H     -1.122008     1.861120     1.199489
  H     -3.606936     6.290107    -0.061684
  H     -5.918313     4.925160    -0.119997
  H     -6.963151    -0.103296    -0.756864
  H     -5.992801    -2.470706    -0.809386
  H      3.606906    -6.290214     0.061036
  H      5.918356    -4.925350     0.119304
  H      6.963352     0.103275     0.756188
  H      5.993053     2.470589     0.808868
  H      1.121979    -1.861100    -1.199606
  H     -1.393455    -1.025901    -1.315685
  H      1.430656     4.869618    -0.380045
  H     -1.053115     5.563931    -0.246648
  H     -6.450249     2.299968    -0.254763
  N     -3.928409    -4.119838     0.378334
  O     -3.248449    -5.112270     0.662050
  O     -5.139961    -4.120693     0.487119
  H      1.053166    -5.564010     0.246247
  H      6.450388    -2.300102     0.254070
  N      3.928469     4.120240    -0.377394
  O      3.248437     5.112515    -0.661482
  O      5.140109     4.121501    -0.485247
  H     -1.430552    -4.869496     0.380337
70
id_28_30_maxcontrast_2_NH_Se_CNHH_CCHHH_CNOO SCF Done: -6775.30498260 A.U.
  C      1.040291     3.079810    -0.316872
  C      0.468185     2.008744    -1.008885
  C     -0.920814     2.125476    -0.906267
  C     -1.195180     3.262976    -0.158485
  C     -2.411081     3.959897     0.123535
  C     -3.691055     3.393187     0.068247
  C     -4.925605     4.116572     0.061241
  C     -5.912090     3.178664    -0.029831
  C     -5.247308     1.908716    -0.068022
  C     -5.891842     0.610960    -0.135939
  C     -5.199914    -0.553746    -0.076627
  C     -5.746649    -1.879507    -0.134582
  C     -4.900651    -2.920506    -0.022460
  C     -3.503986    -2.586410     0.121538
  C     -2.440996    -3.450170     0.151719
  C     -1.040290    -3.079791     0.316935
  C     -0.468176    -2.008728     1.008945
  C      0.920822    -2.125476     0.906324
  C      1.195176    -3.262989     0.158555
  C      2.411071    -3.959919    -0.123462
  C      3.691044    -3.393207    -0.068210
  C      4.925597    -4.116588    -0.061215
  C      5.912080    -3.178675     0.029809
  C      5.247295    -1.908727     0.067985
  C      5.891829    -0.610968     0.135853
  C      5.199904     0.553739     0.076551
  C      5.746654     1.879497     0.134457
  C      4.900660     2.920503     0.022368
  C      3.503983     2.586418    -0.121545
  C      2.441004     3.450189    -0.151672
  N      0.017531     3.817414     0.184625
  N     -3.926628     2.048513    -0.014552
  Se    -3.301427    -0.683868     0.132526
  N     -0.017541    -3.817422    -0.184542
  N      3.926615    -2.048530     0.014553
  Se     3.301405     0.683875    -0.132506
  H      1.001309     1.262264    -1.572175
  H     -1.665480     1.489861    -1.353399
  H     -5.062062     5.188400     0.068689
  H     -6.974580     3.358921    -0.073479
  H     -6.807399    -2.040725    -0.265593
  H     -5.234470    -3.943760    -0.035927
  H      5.062058    -5.188416    -0.068642
  H      6.974572    -3.358926     0.073435
  H      6.807414     2.040705     0.265397
  H      5.234491     3.943753     0.035794
  H      1.665495    -1.489862     1.353445
  H     -1.001289    -1.262237     1.572229
  H      0.194321     4.601266     0.794990
  N     -2.280474     5.262779     0.471791
  H     -3.099428     5.786002     0.729888
  H     -1.483879     5.791589     0.156194
  N     -2.700808    -4.877671    -0.009319
  O     -3.710714    -5.363363     0.459607
  O     -1.874483    -5.549472    -0.629241
  N      2.280456    -5.262810    -0.471687
  H      1.483868    -5.791613    -0.156058
  H      3.099405    -5.786040    -0.729783
  N      2.700859     4.877695     0.009318
  O      1.874624     5.549530     0.629320
  O      3.710696     5.363369    -0.459766
  H     -0.194340    -4.601285    -0.794891
  C      7.392275    -0.636078     0.262434
  H      7.833907    -1.129694    -0.606779
  H      7.834445     0.351958     0.343968
  H      7.685910    -1.210714     1.143819
  C     -7.392282     0.636071    -0.262582
  H     -7.834449    -0.351964    -0.344151
  H     -7.833951     1.129672     0.606621
  H     -7.685879     1.210723    -1.143970
68
id_28_30_maxcontrast_2_NH_Se_CNHH_CCN_CCHHH SCF Done: -6550.70888256 A.U.
  C     -0.460533    -3.373959    -0.260281
  C     -0.022191    -2.104332    -0.814916
  C      1.323530    -2.040130    -0.780793
  C      1.832708    -3.254848    -0.193070
  C      3.113392    -3.652087     0.060815
  C      4.251330    -2.765547    -0.008294
  C      5.636603    -3.242240    -0.070823
  C      6.411097    -2.142845    -0.088062
  C      5.497195    -1.009445    -0.033661
  C      5.830630     0.317468    -0.014699
  C      4.915696     1.423327     0.033443
  C      5.265288     2.750683     0.020392
  C      4.200663     3.668510     0.049598
  C      2.933587     3.129130     0.105019
  C      1.703506     3.891664     0.044498
  C      0.460533     3.373944     0.260304
  C      0.022191     2.104302     0.814906
  C     -1.323529     2.040103     0.780779
  C     -1.832705     3.254841     0.193092
  C     -3.113388     3.652088    -0.060787
  C     -4.251326     2.765549     0.008294
  C     -5.636600     3.242242     0.070806
  C     -6.411095     2.142848     0.088013
  C     -5.497193     1.009447     0.033628
  C     -5.830629    -0.317465     0.014652
  C     -4.915694    -1.423325    -0.033473
  C     -5.265287    -2.750681    -0.020444
  C     -4.200660    -3.668508    -0.049630
  C     -2.933586    -3.129125    -0.105011
  C     -1.703511    -3.891665    -0.044461
  N      0.722748    -4.070421     0.020877
  N      4.190376    -1.451304     0.014834
  Se     3.047732     1.240195     0.103803
  N     -0.722743     4.070417    -0.020830
  N     -4.190373     1.451305    -0.014842
  Se    -3.047728    -1.240191    -0.103770
  H     -0.672100    -1.368140    -1.257290
  H      1.953340    -1.251255    -1.153819
  H      5.937164    -4.276147    -0.124925
  H      7.487016    -2.079781    -0.144825
  H      6.300892     3.064646    -0.018996
  H      4.379899     4.733540     0.021496
  H     -5.937160     4.276149     0.124913
  H     -7.487016     2.079783     0.144751
  H     -6.300893    -3.064644     0.018908
  H     -4.379894    -4.733540    -0.021548
  H     -1.953342     1.251219     1.153781
  H      0.672098     1.368096     1.257259
  H      0.742404    -4.752369     0.761673
  N      3.398251    -4.992166     0.368891
  H      3.859378    -5.170680     1.248511
  H      2.672570    -5.657650     0.157046
  C      7.224557     0.649766    -0.055713
  N      8.338193     0.930832    -0.088630
  N     -3.398245     4.992178    -0.368832
  H     -2.672568     5.657655    -0.156947
  H     -3.859328     5.170713    -1.248472
  C     -7.224557    -0.649762     0.055630
  N     -8.338194    -0.930829     0.088520
  H     -0.742399     4.752411    -0.761584
  C      1.838963     5.343523    -0.343690
  H      2.145155     5.461031    -1.387733
  H      0.911060     5.891663    -0.188329
  H      2.592877     5.839038     0.270557
  C     -1.839005    -5.343515     0.343748
  H     -0.911142    -5.891706     0.188336
  H     -2.145144    -5.460997     1.387809
  H     -2.592983    -5.838998    -0.270450
64
id_28_30_maxcontrast_2_NH_Se_CNHH_CCN_CCN SCF Done: -6656.61391159 A.U.
  C      0.487564    -3.146930     0.347719
  C      0.037630    -2.014981     1.015562
  C     -1.361744    -2.011638     0.954283
  C     -1.759055    -3.137543     0.254279
  C     -3.061461    -3.670635    -0.037601
  C     -4.221504    -2.903567    -0.070786
  C     -5.572397    -3.388890    -0.107286
  C     -6.374869    -2.289445    -0.071130
  C     -5.485792    -1.163767    -0.021075
  C     -5.862778     0.237355     0.031117
  C     -4.983035     1.271414     0.001507
  C     -5.320605     2.671018     0.101541
  C     -4.297023     3.539686     0.060003
  C     -2.981671     2.961135    -0.092487
  C     -1.823230     3.676161    -0.115995
  C     -0.487561     3.146824    -0.347809
  C     -0.037766     2.014399    -1.014967
  C      1.361630     2.011271    -0.954251
  C      1.759085     3.137672    -0.255179
  C      3.061552     3.670878     0.036467
  C      4.221514     2.903721     0.070037
  C      5.572516     3.388991     0.106308
  C      6.374890     2.289520     0.070612
  C      5.485731     1.163831     0.021066
  C      5.862736    -0.237288    -0.030662
  C      4.983020    -1.271385    -0.001197
  C      5.320629    -2.670953    -0.100741
  C      4.297063    -3.539638    -0.059193
  C      2.981670    -2.961128     0.092840
  C      1.823284    -3.676283     0.116311
  N     -0.613479    -3.826823    -0.086203
  N     -4.216263    -1.528695    -0.021513
  Se    -3.104439     1.055816    -0.178534
  N      0.613585     3.827177     0.085133
  N      4.216251     1.528811     0.021341
  Se     3.104280    -1.055905     0.178505
  H      0.652438    -1.301699     1.538009
  H     -2.033458    -1.296094     1.394175
  H     -5.900691    -4.418146    -0.111640
  H     -7.453380    -2.253555    -0.068633
  H     -6.353682     2.973881     0.215006
  H     -4.425020     4.612151     0.130167
  H      5.900915     4.418218     0.110263
  H      7.453399     2.253511     0.068322
  H      6.353759    -2.973756    -0.213914
  H      4.424998    -4.612130    -0.129104
  H      2.033195     1.295476    -1.393957
  H     -0.652693     1.300718    -1.536717
  H     -0.575706    -4.606815    -0.725287
  N     -3.105220    -5.000383    -0.317111
  H     -3.989433    -5.412398    -0.564956
  H     -2.441452    -5.615747     0.125939
  C     -7.258741     0.535001     0.130710
  N     -8.381200     0.769557     0.209288
  C     -1.874577     5.084646     0.124992
  N     -1.849059     6.214670     0.340899
  N      3.105348     5.000748     0.315335
  H      2.441509     5.615949    -0.127847
  H      3.989664     5.412956     0.562564
  C      7.258751    -0.534913    -0.129632
  N      8.381255    -0.769450    -0.207656
  C      1.874745    -5.084835    -0.124235
  N      1.849331    -6.214926    -0.339801
  H      0.575979     4.607485     0.723851
62
id_28_30_maxcontrast_2_NH_Se_CNHH_CCN_CF SCF Done: -6670.60925556 A.U.
  C     -0.309353     3.265349     0.307014
  C      0.125329     2.002398     0.863209
  C      1.471044     1.956368     0.823392
  C      1.966615     3.179916     0.231539
  C      3.252480     3.568694    -0.037666
  C      4.365613     2.660864     0.005965
  C      5.768132     3.102946     0.030991
  C      6.515168     1.987274     0.042811
  C      5.571470     0.871593     0.017716
  C      5.863990    -0.463657     0.010140
  C      4.890752    -1.528552    -0.014111
  C      5.154960    -2.871994     0.066988
  C      4.030609    -3.723689     0.041059
  C      2.821740    -3.087830    -0.081625
  C      1.547100    -3.738758    -0.041679
  C      0.309351    -3.265194    -0.306980
  C     -0.125335    -2.002146    -0.862959
  C     -1.471053    -1.956201    -0.823251
  C     -1.966612    -3.179893    -0.231655
  C     -3.252543    -3.568777     0.037240
  C     -4.365609    -2.660931    -0.006281
  C     -5.768163    -3.102990    -0.031342
  C     -6.515162    -1.987315    -0.042963
  C     -5.571433    -0.871640    -0.017815
  C     -5.864010     0.463582    -0.010057
  C     -4.890764     1.528530     0.014338
  C     -5.155014     2.871953    -0.066579
  C     -4.030635     3.723730    -0.040699
  C     -2.821745     3.087948     0.081769
  C     -1.547089     3.738920     0.041732
  N      0.854386     3.978764     0.027147
  N      4.277682     1.345010    -0.008188
  Se     3.043994    -1.217300    -0.152362
  N     -0.854364    -3.978504    -0.027107
  N     -4.277658    -1.345070     0.008037
  Se    -3.043932     1.217224     0.152486
  H     -0.525893     1.254834     1.285808
  H      2.111903     1.172346     1.184650
  H      6.090545     4.130955     0.065520
  H      7.590186     1.897791     0.077746
  H      6.166942    -3.246768     0.153873
  H      4.107138    -4.798861     0.123672
  H     -6.090533    -4.131009    -0.065958
  H     -7.590175    -1.897787    -0.077927
  H     -6.166997     3.246745    -0.153331
  H     -4.107278     4.798902    -0.123203
  H     -2.111919    -1.172091    -1.184291
  H      0.525859    -1.254391    -1.285257
  H      0.847410     4.758137    -0.610229
  N      3.549624     4.911145    -0.350815
  H      3.873238     5.092228    -1.290345
  H      2.871013     5.589007    -0.040437
  C      7.239973    -0.854443     0.043498
  N      8.340376    -1.184929     0.071961
  F      1.592430    -5.025985     0.402096
  N     -3.549709    -4.911304     0.350145
  H     -2.871562    -5.589246     0.038940
  H     -3.872713    -5.092697     1.289821
  C     -7.239980     0.854375    -0.043282
  N     -8.340373     1.184914    -0.071658
  F     -1.592484     5.026075    -0.402246
  H     -0.847485    -4.759102     0.608731
62
id_28_30_maxcontrast_2_NH_Se_CNHH_CCN_CH SCF Done: -6472.16193162 A.U.
  C     -0.230499     3.196690     0.313969
  C      0.142605     2.045643     0.998129
  C      1.537935     1.943647     0.945655
  C      2.015888     3.028155     0.232059
  C      3.354326     3.445642    -0.083922
  C      4.442348     2.589794    -0.115800
  C      5.832233     2.956653    -0.182632
  C      6.538149     1.796189    -0.124149
  C      5.556533     0.746733    -0.032120
  C      5.819779    -0.680688     0.052384
  C      4.853094    -1.637314     0.045608
  C      5.073394    -3.061455     0.172318
  C      3.979820    -3.838828     0.140086
  C      2.711334    -3.164340    -0.032296
  C      1.520782    -3.792429    -0.065001
  C      0.230497    -3.196681    -0.313942
  C     -0.142609    -2.045627    -0.998090
  C     -1.537937    -1.943620    -0.945594
  C     -2.015890    -3.028146    -0.232026
  C     -3.354329    -3.445643     0.083938
  C     -4.442351    -2.589798     0.115816
  C     -5.832238    -2.956658     0.182621
  C     -6.538151    -1.796191     0.124165
  C     -5.556533    -0.746737     0.032123
  C     -5.819778     0.680683    -0.052401
  C     -4.853091     1.637309    -0.045627
  C     -5.073393     3.061450    -0.172328
  C     -3.979820     3.838824    -0.140089
  C     -2.711334     3.164337     0.032294
  C     -1.520784     3.792430     0.065011
  N      0.922412     3.799702    -0.113629
  N      4.326092     1.216878    -0.029094
  Se     3.002269    -1.268134    -0.137496
  N     -0.922412    -3.799686     0.113668
  N     -4.326093    -1.216882     0.029128
  Se    -3.002265     1.268129     0.137461
  H     -0.524869     1.383490     1.523962
  H      2.157116     1.186701     1.393146
  H      6.246599     3.953826    -0.222141
  H      7.609748     1.668383    -0.133343
  H      6.078023    -3.445077     0.295271
  H      4.018584    -4.918136     0.227075
  H     -6.246606    -3.953831     0.222111
  H     -7.609751    -1.668383     0.133357
  H     -6.078023     3.445072    -0.295275
  H     -4.018586     4.918133    -0.227067
  H     -2.157117    -1.186661    -1.393065
  H      0.524865    -1.383469    -1.523918
  H      0.951086     4.528527    -0.809170
  N      3.494803     4.772004    -0.398908
  H      4.417552     5.094955    -0.640476
  H      2.938142     5.432705     0.121228
  C      7.184578    -1.091124     0.155872
  N      8.284312    -1.417811     0.237734
  N     -3.494805    -4.772011     0.398903
  H     -2.938142    -5.432703    -0.121243
  H     -4.417557    -5.094968     0.640458
  C     -7.184575     1.091120    -0.155897
  N     -8.284309     1.417808    -0.237762
  H     -0.951086    -4.528520     0.809201
  H      1.525915    -4.866969     0.104226
  H     -1.525920     4.866970    -0.104219
66
id_28_30_maxcontrast_2_NH_Se_CNHH_CCN_CNHH SCF Done: -6582.86981068 A.U.
  C     -0.450545    -3.201498    -0.363231
  C     -0.035197    -2.095793    -1.091409
  C      1.364633    -2.039059    -1.021363
  C      1.793387    -3.111936    -0.259254
  C      3.111865    -3.590330     0.079186
  C      4.241488    -2.803090     0.094153
  C      5.607382    -3.256739     0.200093
  C      6.385284    -2.148691     0.134021
  C      5.473640    -1.035279     0.001334
  C      5.841525     0.364764    -0.067692
  C      4.940374     1.390572    -0.058933
  C      5.269775     2.792605    -0.099035
  C      4.235052     3.651142    -0.035000
  C      2.919867     3.076949     0.063056
  C      1.757232     3.776611     0.093448
  C      0.450556     3.201480     0.363618
  C      0.035269     2.095931     1.092035
  C     -1.364589     2.039040     1.021879
  C     -1.793377     3.111933     0.259848
  C     -3.111909     3.590405    -0.078492
  C     -4.241476     2.803125    -0.093903
  C     -5.607364     3.256794    -0.199868
  C     -6.385259     2.148714    -0.134174
  C     -5.473607     1.035279    -0.001750
  C     -5.841518    -0.364801     0.067045
  C     -4.940368    -1.390590     0.058338
  C     -5.269825    -2.792661     0.098308
  C     -4.235078    -3.651178     0.034466
  C     -2.919865    -3.076926    -0.063068
  C     -1.757198    -3.776581    -0.093053
  N      0.673903    -3.823204     0.107868
  N      4.216909    -1.423572    -0.026629
  Se     3.068079     1.154305     0.060054
  N     -0.673943     3.823200    -0.107361
  N     -4.216870     1.423546     0.026238
  Se    -3.068069    -1.154429    -0.060379
  H     -0.675407    -1.430997    -1.647015
  H      2.016010    -1.319420    -1.485521
  H      5.954884    -4.277391     0.271066
  H      7.462352    -2.087504     0.165767
  H      6.303670     3.106585    -0.157830
  H      4.393903     4.722611    -0.015862
  H     -5.954820     4.277484    -0.270499
  H     -7.462325     2.087511    -0.165972
  H     -6.303713    -3.106719     0.156747
  H     -4.393934    -4.722645     0.015192
  H     -2.015889     1.319354     1.486082
  H      0.675488     1.431166     1.647676
  H      0.644896    -4.541494     0.815451
  N      3.167523    -4.917606     0.437924
  H      4.070162    -5.281598     0.697022
  H      2.600207    -5.558113    -0.096278
  C      7.231501     0.680626    -0.124317
  N      8.353242     0.933929    -0.169658
  N      1.694202     5.145505    -0.214523
  H      2.561587     5.554129    -0.525479
  H      1.245819     5.712132     0.494020
  N     -3.167540     4.917798    -0.436750
  H     -2.600153     5.558087     0.097641
  H     -4.070144     5.281950    -0.695765
  C     -7.231515    -0.680625     0.123418
  N     -8.353273    -0.933881     0.168560
  N     -1.694265    -5.145360     0.215409
  H     -1.246269    -5.712439    -0.493018
  H     -2.561668    -5.553634     0.526776
  H     -0.645048     4.541535    -0.814900
66
id_28_30_maxcontrast_2_NH_Se_CNHH_CCN_CNOO SCF Done: -6881.15212747 A.U.
  C     -0.981583     3.137422     0.343862
  C     -0.418454     2.094566     1.076975
  C      0.973443     2.203003     0.973403
  C      1.250993     3.309506     0.186025
  C      2.480866     3.983714    -0.127069
  C      3.737767     3.383028    -0.092195
  C      5.001552     4.061122    -0.120729
  C      5.955635     3.093164    -0.032789
  C      5.239744     1.853492     0.036685
  C      5.823438     0.528919     0.106013
  C      5.120327    -0.631153     0.062613
  C      5.688331    -1.952629     0.123239
  C      4.840194    -2.987832     0.020429
  C      3.438755    -2.645631    -0.119479
  C      2.381573    -3.497221    -0.160107
  C      0.981645    -3.137481    -0.344114
  C      0.418553    -2.094548    -1.077084
  C     -0.973389    -2.202956    -0.973445
  C     -1.250936    -3.309455    -0.186124
  C     -2.480857    -3.983537     0.127185
  C     -3.737797    -3.382856     0.092402
  C     -5.001472    -4.061036     0.121204
  C     -5.955677    -3.093163     0.033356
  C     -5.239951    -1.853466    -0.036373
  C     -5.823622    -0.528900    -0.105650
  C     -5.120488     0.631154    -0.062655
  C     -5.688353     1.952727    -0.123326
  C     -4.840085     2.987801    -0.020788
  C     -3.438586     2.645490     0.118908
  C     -2.381483     3.497098     0.159767
  N      0.045363     3.858789    -0.180074
  N      3.928137     2.026249     0.006659
  Se     3.234962    -0.733371    -0.124664
  N     -0.045285    -3.858864     0.179852
  N     -3.928278    -2.026127    -0.006744
  Se    -3.234993     0.733286     0.124003
  H     -0.957963     1.374691     1.668927
  H      1.715410     1.582925     1.445709
  H      5.174618     5.127058    -0.150342
  H      7.027473     3.215480    -0.009728
  H      6.756699    -2.079389     0.244546
  H      5.168349    -4.013996     0.031801
  H     -5.174456    -5.126973     0.150994
  H     -7.027508    -3.215604     0.010560
  H     -6.756756     2.079528    -0.244320
  H     -5.168104     4.014024    -0.032161
  H     -1.715275    -1.582885    -1.445882
  H      0.957937    -1.374658    -1.669139
  H     -0.114742     4.614708    -0.828994
  N      2.364011     5.286316    -0.482489
  H      3.187139     5.794758    -0.758233
  H      1.590657     5.832594    -0.139263
  C      7.249193     0.452606     0.212827
  N      8.393815     0.396876     0.299378
  N      2.640776    -4.937154     0.004886
  O      3.605873    -5.433357    -0.532807
  O      1.852828    -5.575235     0.695825
  N     -2.363875    -5.286079     0.482840
  H     -1.590264    -5.832088     0.139735
  H     -3.186869    -5.794725     0.758589
  C     -7.249423    -0.452588    -0.212059
  N     -8.394070    -0.396892    -0.298291
  N     -2.640679     4.937055    -0.004778
  O     -1.853044     5.575292    -0.695856
  O     -3.605503     5.433114     0.533641
  H      0.114957    -4.614456     0.829134
64
id_28_30_maxcontrast_2_NH_Se_CNHH_CCN_COH SCF Done: -6622.61435966 A.U.
  C     -0.378566     3.171428     0.405491
  C      0.055408     2.065053     1.117148
  C      1.454029     2.010807     1.012073
  C      1.863375     3.082922     0.241794
  C      3.174880     3.547396    -0.141281
  C      4.295313     2.746732    -0.182354
  C      5.664396     3.181061    -0.322387
  C      6.431036     2.065130    -0.248379
  C      5.509842     0.965585    -0.077848
  C      5.854493    -0.438568     0.027186
  C      4.928470    -1.441153     0.055663
  C      5.212283    -2.849871     0.163924
  C      4.148980    -3.676255     0.146984
  C      2.855889    -3.059727     0.016653
  C      1.671895    -3.714901     0.022140
  C      0.376818    -3.155372    -0.287563
  C     -0.013158    -2.019802    -0.986278
  C     -1.412232    -1.977249    -0.977806
  C     -1.864753    -3.086687    -0.282789
  C     -3.197517    -3.576641    -0.022868
  C     -4.316200    -2.772869     0.004968
  C     -5.692721    -3.201641     0.047683
  C     -6.446369    -2.074498     0.017375
  C     -5.509487    -0.976300    -0.034312
  C     -5.842732     0.436284    -0.068373
  C     -4.919120     1.437749    -0.029892
  C     -5.207711     2.852290    -0.079191
  C     -4.153331     3.682356    -0.007206
  C     -2.860411     3.057200     0.119849
  C     -1.695929     3.731640     0.177289
  N      0.733827     3.802497    -0.091647
  N      4.258236     1.369868    -0.037988
  Se     3.065265    -1.146307    -0.077292
  N     -0.759078    -3.800095     0.109784
  N     -4.261269    -1.389747    -0.041866
  Se    -3.053821     1.143817     0.117644
  H     -0.572101     1.399407     1.686584
  H      2.116863     1.292488     1.461223
  H      6.022351     4.195982    -0.418560
  H      7.506658     1.991286    -0.297133
  H      6.235304    -3.194503     0.238886
  H      4.273862    -4.753256     0.176927
  H     -6.062407    -4.216889     0.057259
  H     -7.522496    -1.992476     0.021029
  H     -6.231044     3.192254    -0.171258
  H     -4.236444     4.759966    -0.032996
  H     -2.047986    -1.242185    -1.438219
  H      0.642802    -1.325489    -1.483702
  H      0.698785     4.489767    -0.829318
  N      3.232358     4.869698    -0.514590
  H      4.129128     5.222584    -0.807462
  H      2.687526     5.522119     0.028498
  C      7.237192    -0.781686     0.094722
  N      8.353039    -1.057623     0.148674
  O      1.568676    -5.045106     0.335107
  H      2.362023    -5.330947     0.796720
  N     -3.276263    -4.921244     0.245028
  H     -2.684537    -5.532718    -0.297077
  H     -4.188852    -5.296576     0.446791
  C     -7.225039     0.784373    -0.143909
  N     -8.340720     1.058898    -0.203697
  O     -1.717035     5.091188    -0.057856
  H     -1.147244     5.524089     0.587041
  H     -0.759470    -4.603386     0.717859
64
id_28_30_maxcontrast_2_NH_Se_CNHH_CF_CNOO SCF Done: -6895.20675477 A.U.
  C      1.139239    -3.190990     0.336732
  C      0.535868    -2.147182     1.047388
  C     -0.846739    -2.299313     0.941238
  C     -1.089858    -3.434645     0.177100
  C     -2.293426    -4.141454    -0.114311
  C     -3.577867    -3.567433    -0.057922
  C     -4.823058    -4.272773    -0.041929
  C     -5.799148    -3.319646     0.045146
  C     -5.105864    -2.073103     0.070897
  C     -5.695786    -0.770800     0.123951
  C     -5.089515     0.433377     0.067003
  C     -5.753124     1.693718     0.127897
  C     -4.982299     2.797164     0.019796
  C     -3.566429     2.566468    -0.122633
  C     -2.552711     3.495783    -0.149393
  C     -1.139293     3.191067    -0.336468
  C     -0.536022     2.147313    -1.047266
  C      0.846613     2.299361    -0.941206
  C      1.089840     3.434588    -0.176960
  C      2.293448     4.141341     0.114488
  C      3.577906     3.567327     0.057821
  C      4.823037     4.272707     0.041707
  C      5.799160     3.319587    -0.045516
  C      5.105914     2.073043    -0.071213
  C      5.695827     0.770745    -0.124369
  C      5.089541    -0.433422    -0.067459
  C      5.753053    -1.693825    -0.128528
  C      4.982157    -2.797181    -0.020267
  C      3.566329    -2.566318     0.122613
  C      2.552681    -3.495646     0.149834
  N      0.138606    -3.951870    -0.172097
  N     -3.784237    -2.222862     0.013940
  Se    -3.220320     0.686295    -0.143679
  N     -0.138562     3.951818     0.172403
  N      3.784259     2.222796    -0.014168
  Se     3.220340    -0.686280     0.143551
  H      1.045867    -1.398312     1.628313
  H     -1.609770    -1.690714     1.394544
  H     -4.973576    -5.342689    -0.041103
  H     -6.866870    -3.461371     0.093594
  H     -6.826777     1.738910     0.253588
  H     -5.385105     3.794595     0.032919
  H      4.973569     5.342617     0.040888
  H      6.866873     3.461348    -0.094084
  H      6.826670    -1.739027    -0.254526
  H      5.384807    -3.794685    -0.033497
  H      1.609573     1.690737    -1.394601
  H     -1.045998     1.398515    -1.628303
  H      0.344648    -4.731262    -0.779682
  N     -2.167884    -5.437594    -0.467286
  H     -2.981999    -5.958216    -0.746002
  H     -1.351665    -5.964422    -0.203193
  F     -7.037121    -0.779543     0.235766
  N     -2.882833     4.898221     0.045532
  O     -3.954993     5.327099    -0.333380
  O     -2.050072     5.616212     0.605034
  N      2.167946     5.437426     0.467563
  H      1.351679     5.964227     0.203542
  H      2.982105     5.958008     0.746215
  F      7.037154     0.779475    -0.236355
  N      2.882888    -4.898107    -0.044805
  O      2.050480    -5.616075    -0.604785
  O      3.954780    -5.326919     0.334961
  H     -0.344708     4.731361     0.779777
64
id_28_30_maxcontrast_2_NH_Se_CNHH_CH_CNOO SCF Done: -6696.70614934 A.U.
  C     -1.380915    -3.063761    -0.333748
  C     -0.701634    -2.078746    -1.053772
  C      0.666824    -2.345227    -0.958777
  C      0.820760    -3.491287    -0.191378
  C      1.966724    -4.297909     0.098941
  C      3.286912    -3.835392     0.044956
  C      4.470634    -4.644443     0.040217
  C      5.518026    -3.775948    -0.057942
  C      4.938960    -2.466149    -0.099249
  C      5.659246    -1.226754    -0.167026
  C      5.124732     0.008648    -0.110000
  C      5.867946     1.233063    -0.174227
  C      5.181955     2.385807    -0.062011
  C      3.749579     2.252754     0.092301
  C      2.814260     3.250947     0.137614
  C      1.380839     3.063736     0.334154
  C      0.701439     2.078851     1.054250
  C     -0.666990     2.345427     0.959145
  C     -0.820794     3.491433     0.191646
  C     -1.966696     4.298045    -0.098918
  C     -3.286874     3.835509    -0.045182
  C     -4.470626     4.644524    -0.040743
  C     -5.518006     3.776000     0.057208
  C     -4.938911     2.466211     0.098672
  C     -5.659202     1.226813     0.166346
  C     -5.124717    -0.008615     0.109509
  C     -5.868021    -1.232974     0.173712
  C     -5.182094    -2.385785     0.061788
  C     -3.749662    -2.252861    -0.092239
  C     -2.814337    -3.251068    -0.137242
  N     -0.441337    -3.904511     0.171374
  N      3.611726    -2.509984    -0.042616
  Se     3.274193     0.397690     0.106281
  N      0.441363     3.904563    -0.171023
  N     -3.611670     2.510088     0.042359
  Se    -3.274155    -0.397807    -0.106359
  H     -1.154798    -1.289835    -1.628969
  H      1.474220    -1.803102    -1.419389
  H      4.530244    -5.723256     0.054287
  H      6.570684    -4.012975    -0.103297
  H      6.943237     1.206424    -0.307224
  H      5.653541     3.353267    -0.076491
  H     -4.530277     5.723333    -0.054866
  H     -6.570683     4.012991     0.102308
  H     -6.943345    -1.206231     0.306415
  H     -5.653762    -3.353196     0.076214
  H     -1.474451     1.803378     1.419729
  H      1.154483     1.289951     1.629551
  H     -0.695514    -4.657476     0.792887
  N      1.720555    -5.581862     0.451826
  H      2.489097    -6.175630     0.713066
  H      0.878270    -6.037645     0.140916
  N      3.254396     4.631793    -0.039754
  O      4.335962     4.980343     0.388969
  O      2.499837     5.402706    -0.633152
  N     -1.720439     5.581995    -0.451836
  H     -0.878317     6.037826    -0.140545
  H     -2.488963     6.175756    -0.713150
  N     -3.254351    -4.631961     0.040339
  O     -2.499966    -5.402536     0.634415
  O     -4.335636    -4.980900    -0.388732
  H      0.695598     4.657466    -0.792589
  H      6.739498    -1.292897    -0.261362
  H     -6.739473     1.292979     0.260433
68
id_28_30_maxcontrast_2_NH_Se_CNHH_CNHH_CNOO SCF Done: -6807.42246859 A.U.
  C     -1.086415    -3.119117    -0.271769
  C     -0.509292    -1.988680    -0.905050
  C      0.865898    -2.109281    -0.829367
  C      1.159506    -3.305968    -0.159672
  C      2.358262    -4.000167     0.053256
  C      3.668709    -3.428678    -0.047718
  C      4.876119    -4.169674    -0.194181
  C      5.884618    -3.241210    -0.224320
  C      5.247039    -1.975835    -0.091567
  C      5.883472    -0.688457    -0.032270
  C      5.189940     0.527259     0.067843
  C      5.774709     1.789802     0.121768
  C      4.939066     2.882432     0.188806
  C      3.560717     2.597553     0.177844
  C      2.471474     3.502649     0.106559
  C      1.086414     3.119048     0.272039
  C      0.509235     1.988649     0.905331
  C     -0.865944     2.109225     0.829467
  C     -1.159489     3.305850     0.159630
  C     -2.358208     4.000078    -0.053396
  C     -3.668690     3.428637     0.047480
  C     -4.876076     4.169638     0.194125
  C     -5.884602     3.241192     0.224138
  C     -5.247060     1.975825     0.091082
  C     -5.883491     0.688450     0.031613
  C     -5.189932    -0.527261    -0.068844
  C     -5.774706    -1.789739    -0.123966
  C     -4.939011    -2.882369    -0.190605
  C     -3.560687    -2.597507    -0.178133
  C     -2.471476    -3.502671    -0.106074
  N     -0.058167    -3.878248     0.159106
  N      3.913296    -2.105419     0.004632
  Se     3.310340     0.714150     0.126911
  N      0.058213     3.878118    -0.159055
  N     -3.913322     2.105409    -0.005185
  Se    -3.310308    -0.714196    -0.126513
  H     -1.041731    -1.206532    -1.416434
  H      1.602570    -1.443434    -1.245582
  H      4.984318    -5.236714    -0.322108
  H      6.935935    -3.455799    -0.349925
  H      6.848646     1.939431     0.114597
  H      5.306551     3.889877     0.238889
  H     -4.984256     5.236649     0.322303
  H     -6.935898     3.455813     0.349882
  H     -6.848673    -1.939221    -0.118327
  H     -5.306421    -3.889796    -0.241491
  H     -1.602663     1.443396     1.245631
  H      1.041648     1.206570     1.416852
  H     -0.272363    -4.722208     0.679053
  N      2.282801    -5.306118     0.380785
  H      3.112142    -5.803310     0.654067
  H      1.449450    -5.842216     0.205194
  N      7.229413    -0.682667    -0.090493
  H      7.738047    -1.547207    -0.116373
  H      7.756411     0.169972    -0.054615
  N      2.737361     4.871908    -0.177497
  O      3.859774     5.333166    -0.018070
  O      1.816626     5.600183    -0.604786
  N     -2.282686     5.305995    -0.380973
  H     -1.449397     5.842115    -0.205128
  H     -3.112037     5.803253    -0.654096
  N     -7.229405     0.682624     0.089807
  H     -7.738070     1.547117     0.116657
  H     -7.756346    -0.170125     0.055730
  N     -2.737473    -4.871669     0.178773
  O     -1.816596    -5.599993     0.605856
  O     -3.860071    -5.332833     0.020364
  H      0.272369     4.722186    -0.678818
68
id_28_30_maxcontrast_2_NH_Se_CNHH_CNOO_CNOO SCF Done: -7105.68216979 A.U.
  C      0.905065    -3.119674     0.329517
  C      0.367030    -2.066863     1.066976
  C     -1.027641    -2.143119     0.964222
  C     -1.331067    -3.239092     0.171621
  C     -2.573125    -3.890240    -0.142297
  C     -3.822568    -3.276036    -0.096925
  C     -5.091554    -3.942010    -0.129875
  C     -6.039353    -2.971554    -0.023818
  C     -5.314546    -1.735338     0.059934
  C     -5.848553    -0.392953     0.095946
  C     -5.145460     0.755884     0.019929
  C     -5.658738     2.105283     0.068978
  C     -4.765363     3.099608    -0.033737
  C     -3.377792     2.703507    -0.161677
  C     -2.292833     3.517239    -0.198059
  C     -0.901871     3.115035    -0.358836
  C     -0.355032     2.052982    -1.076155
  C      1.038355     2.131447    -0.958143
  C      1.332179     3.237838    -0.176598
  C      2.569984     3.893642     0.145180
  C      3.820831     3.279973     0.128049
  C      5.087967     3.948277     0.174948
  C      6.039393     2.977389     0.112122
  C      5.317991     1.738936     0.033844
  C      5.847032     0.397885    -0.066668
  C      5.139240    -0.750314    -0.065354
  C      5.654794    -2.097426    -0.141518
  C      4.765517    -3.095427    -0.036379
  C      3.378456    -2.704215     0.112133
  C      2.294208    -3.519353     0.146144
  N     -0.138417    -3.813415    -0.198281
  N     -4.003511    -1.920039     0.019848
  Se    -3.247532     0.786446    -0.148356
  N      0.135071     3.816336     0.171785
  N      4.005485     1.922955     0.037178
  Se     3.245166    -0.787547     0.135435
  H      0.923446    -1.362684     1.662347
  H     -1.754463    -1.509656     1.442540
  H     -5.275150    -5.005846    -0.168285
  H     -7.107951    -3.096491     0.021125
  H     -6.717945     2.287256     0.169068
  H     -5.054148     4.137803    -0.029475
  H      5.269834     5.012626     0.206607
  H      7.108742     3.100247     0.128067
  H      6.709655    -2.274568    -0.288037
  H      5.056235    -4.132815    -0.058212
  H      1.770483     1.491898    -1.419842
  H     -0.904558     1.340841    -1.668514
  H      0.003702    -4.566898    -0.854276
  N     -2.476019    -5.191568    -0.510021
  H     -3.307994    -5.685862    -0.784809
  H     -1.711332    -5.752310    -0.170654
  N     -7.316097    -0.297607     0.238106
  O     -7.829254    -1.003827     1.081562
  O     -7.919291     0.470246    -0.486042
  N     -2.508681     4.967960    -0.053877
  O     -3.437802     5.489925    -0.628309
  O     -1.722860     5.585599     0.657494
  N      2.467200     5.199786     0.492644
  H      1.705952     5.755143     0.137181
  H      3.293815     5.698100     0.776107
  N      7.318827     0.293537    -0.146367
  O      7.958274     0.913941     0.677637
  O      7.798606    -0.400162    -1.021293
  N      2.508879    -4.966837    -0.026077
  O      1.712996    -5.573623    -0.735566
  O      3.447166    -5.497513     0.525363
  H     -0.014977     4.578354     0.816044
66
id_28_30_maxcontrast_2_NH_Se_CNHH_COH_CNHH SCF Done: -6548.84547223 A.U.
  C     -0.308554     3.287280     0.385076
  C      0.062493     2.145558     1.087784
  C      1.454653     2.020613     1.009358
  C      1.937871     3.088485     0.272491
  C      3.268731     3.497098    -0.058748
  C      4.367291     2.648375    -0.074004
  C      5.751359     3.028037    -0.163292
  C      6.468963     1.872651    -0.103007
  C      5.497767     0.819860     0.012713
  C      5.789516    -0.596906     0.078711
  C      4.862345    -1.582629     0.065941
  C      5.120013    -2.998034     0.139346
  C      4.059889    -3.822560     0.057759
  C      2.767382    -3.196186    -0.087622
  C      1.594124    -3.880426    -0.099115
  C      0.301528    -3.281213    -0.364432
  C     -0.072207    -2.133024    -1.056514
  C     -1.464380    -2.016452    -0.984635
  C     -1.946874    -3.095514    -0.261921
  C     -3.274742    -3.504648     0.074092
  C     -4.374326    -2.652786     0.084375
  C     -5.752858    -3.019840     0.235910
  C     -6.465055    -1.858761     0.168813
  C     -5.493834    -0.814144    -0.025553
  C     -5.773161     0.603360    -0.137010
  C     -4.843505     1.581037    -0.107064
  C     -5.121289     2.992326    -0.186838
  C     -4.068812     3.822516    -0.076758
  C     -2.772521     3.206148     0.093284
  C     -1.600454     3.889713     0.114437
  N      0.845570     3.872115    -0.066788
  N      4.261317     1.280040     0.032640
  Se     2.980628    -1.287292    -0.120352
  N     -0.851721    -3.878210     0.074183
  N     -4.263949    -1.291236    -0.073175
  Se    -2.971600     1.295390     0.124889
  H     -0.606507     1.500472     1.631978
  H      2.071072     1.258213     1.453340
  H      6.156103     4.028773    -0.218598
  H      7.539271     1.747342    -0.128725
  H      6.124168    -3.392391     0.256495
  H      4.140527    -4.900613     0.071777
  H     -6.164089    -4.012017     0.356828
  H     -7.533922    -1.749444     0.281201
  H     -6.141858     3.329283    -0.307944
  H     -4.157107     4.900414    -0.083041
  H     -2.082202    -1.250229    -1.419563
  H      0.595646    -1.476816    -1.588712
  H      0.858052     4.551931    -0.810674
  N      3.407098     4.814732    -0.416512
  H      4.332630     5.128460    -0.659187
  H      2.851426     5.487697     0.088346
  O      7.131277    -0.844628     0.148493
  H      7.296653    -1.784669     0.046782
  N      1.613765    -5.271216     0.176465
  H      1.866282    -5.534902     1.117064
  H      0.834378    -5.797728    -0.183879
  N     -3.410462    -4.815956     0.452682
  H     -2.848711    -5.495147    -0.036557
  H     -4.334637    -5.131235     0.697652
  O     -7.092334     0.974628    -0.230310
  H     -7.580894     0.265301    -0.656345
  N     -1.611095     5.277661    -0.162339
  H     -0.824074     5.804142     0.178953
  H     -1.910207     5.552264    -1.085135
  H     -0.862229    -4.559534     0.816702
66
id_28_30_maxcontrast_2_NH_Se_CNHH_COH_CNOO SCF Done: -6847.16477965 A.U.
  C     -1.600039    -2.965858    -0.126011
  C     -0.854224    -2.028640    -0.866754
  C      0.487550    -2.373785    -0.768618
  C      0.577245    -3.521717     0.021117
  C      1.656900    -4.380540     0.326558
  C      3.028295    -4.022719     0.207674
  C      4.130115    -4.925730     0.221066
  C      5.253212    -4.151466     0.082750
  C      4.783146    -2.809022    -0.010929
  C      5.588782    -1.624661    -0.142662
  C      5.131113    -0.335477    -0.124515
  C      5.951416     0.805433    -0.261189
  C      5.342658     2.020675    -0.202888
  C      3.924107     1.999229    -0.039522
  C      3.035003     3.071534    -0.081845
  C      1.600039     2.965858     0.126011
  C      0.854224     2.028640     0.866754
  C     -0.487550     2.373785     0.768618
  C     -0.577245     3.521717    -0.021117
  C     -1.656900     4.380540    -0.326558
  C     -3.028295     4.022719    -0.207674
  C     -4.130115     4.925730    -0.221066
  C     -5.253212     4.151466    -0.082750
  C     -4.783146     2.809022     0.010929
  C     -5.588782     1.624661     0.142662
  C     -5.131113     0.335477     0.124515
  C     -5.951416    -0.805433     0.261189
  C     -5.342658    -2.020675     0.202888
  C     -3.924107    -1.999229     0.039522
  C     -3.035003    -3.071534     0.081845
  N      3.450593    -2.743988     0.063024
  N     -3.450593     2.743988    -0.063024
  H     -1.254975    -1.226114    -1.460747
  H      1.324465    -1.889040    -1.241161
  H      4.103520    -6.004029     0.278742
  H      6.271844    -4.514263     0.066079
  H      7.018442     0.695373    -0.402625
  H      5.882873     2.946729    -0.277546
  H     -4.103520     6.004029    -0.278742
  H     -6.271844     4.514263    -0.066079
  H     -7.018442    -0.695373     0.402625
  H     -5.882873    -2.946729     0.277546
  H     -1.324465     1.889040     1.241161
  H      1.254975     1.226114     1.460747
  N      0.713232     3.846400    -0.389219
  N     -0.713232    -3.846400     0.389219
  H      1.042449     4.576855    -1.006151
  H     -1.042449    -4.576855     1.006151
  Se    -3.326692    -0.194964    -0.099192
  Se     3.326692     0.194964     0.099192
  N     -1.360525     5.618626    -0.767785
  H     -2.095044     6.227877    -1.083509
  H     -0.457157     6.028313    -0.597350
  N      1.360525    -5.618626     0.767785
  H      0.457157    -6.028313     0.597350
  H      2.095044    -6.227877     1.083509
  O     -6.918905     1.786218     0.287693
  H     -7.121320     2.720246     0.393293
  O      6.918905    -1.786218    -0.287693
  H      7.121320    -2.720246    -0.393293
  N      3.543801     4.382468    -0.393671
  O      2.784422     5.203591    -0.930892
  O      4.700234     4.667628    -0.136393
  N     -3.543801    -4.382468     0.393671
  O     -4.700234    -4.667628     0.136393
  O     -2.784422    -5.203591     0.930892
70
id_28_30_maxcontrast_2_NH_Se_CNOO_CCHHH_CNHH SCF Done: -6775.29913124 A.U.
  C      0.380921     3.183363     0.409562
  C      0.529467     1.905878     1.021397
  C      1.850274     1.562148     0.986019
  C      2.570835     2.618759     0.335346
  C      3.951515     2.712659     0.036231
  C      4.867721     1.604543     0.192376
  C      6.323862     1.715678     0.401511
  C      6.793599     0.463498     0.459780
  C      5.646233    -0.423041     0.280612
  C      5.655703    -1.772968     0.137925
  C      4.450094    -2.549397    -0.080940
  C      4.419140    -3.894628    -0.361313
  C      3.140297    -4.471285    -0.478500
  C      2.090327    -3.611538    -0.284190
  C      0.701904    -4.018551    -0.217620
  C     -0.380954    -3.183454    -0.409809
  C     -0.529571    -1.905940    -1.021577
  C     -1.850350    -1.562193    -0.986030
  C     -2.570851    -2.618827    -0.335257
  C     -3.951471    -2.712658    -0.035934
  C     -4.867727    -1.604586    -0.191921
  C     -6.323955    -1.715760    -0.400491
  C     -6.793720    -0.463601    -0.458811
  C     -5.646299     0.422986    -0.280290
  C     -5.655765     1.772935    -0.137906
  C     -4.450139     2.549518     0.080360
  C     -4.419183     3.894879     0.360062
  C     -3.140325     4.471540     0.477266
  C     -2.090347     3.611659     0.283513
  C     -0.701879     4.018518     0.217260
  N      1.664372     3.571802     0.043709
  N      4.489275     0.347099     0.166957
  Se     2.708901    -1.861973     0.036908
  N     -1.664357    -3.571901    -0.043812
  N     -4.489286    -0.347121    -0.166861
  Se    -2.708963     1.862054    -0.036975
  H     -0.265583     1.338357     1.478078
  H      2.306790     0.671665     1.375526
  H      6.872176     2.636485     0.478254
  H      7.820033     0.168855     0.606628
  H      5.320027    -4.478512    -0.485428
  H      3.002363    -5.515881    -0.728706
  H     -6.872335    -2.636553    -0.476873
  H     -7.820227    -0.169003    -0.605249
  H     -5.320038     4.478884     0.483849
  H     -3.002688     5.516307     0.726902
  H     -2.307010    -0.671720    -1.375375
  H      0.265481    -1.338471    -1.478322
  H      1.980025     4.377535    -0.487632
  N      4.449102     3.906809    -0.533579
  O      3.672323     4.866596    -0.727507
  O      5.629890     3.992787    -0.847851
  C      6.943079    -2.550948     0.176245
  H      6.898306    -3.340301     0.930351
  H      7.136267    -3.029638    -0.787610
  H      7.793042    -1.914981     0.404592
  N      0.480174    -5.320608     0.102063
  H      1.200785    -5.866077     0.540013
  H     -0.422579    -5.744528    -0.026032
  N     -4.448951    -3.906898     0.533986
  O     -3.672154    -4.866657     0.727607
  O     -5.629627    -3.992803     0.848658
  C     -6.943206     2.550846    -0.175870
  H     -7.793250     1.914803    -0.403700
  H     -7.135962     3.029782     0.787951
  H     -6.898812     3.340004    -0.930207
  N     -0.479732     5.320443    -0.102617
  H      0.422800     5.744406     0.026945
  H     -1.200544     5.866614    -0.539323
  H     -1.979961    -4.377710     0.487403
68
id_28_30_maxcontrast_2_NH_Se_CNOO_CCN_CCHHH SCF Done: -6849.02287729 A.U.
  C     -0.755314    -3.292175    -0.067724
  C     -0.159833    -2.111562    -0.655319
  C      1.183777    -2.221911    -0.597024
  C      1.507623    -3.475422     0.058650
  C      2.775876    -3.976733     0.382845
  C      3.998181    -3.228942     0.201555
  C      5.353505    -3.809552     0.059069
  C      6.189518    -2.776732    -0.088824
  C      5.362863    -1.573196    -0.036988
  C      5.807407    -0.287565    -0.073393
  C      4.993528     0.907480    -0.017452
  C      5.476350     2.189627    -0.027911
  C      4.503141     3.206850    -0.023262
  C      3.193713     2.791862    -0.000217
  C      2.048936     3.672168    -0.126993
  C      0.755314     3.292175     0.067724
  C      0.159833     2.111562     0.655319
  C     -1.183777     2.221911     0.597024
  C     -1.507623     3.475422    -0.058650
  C     -2.775876     3.976733    -0.382845
  C     -3.998181     3.228942    -0.201555
  C     -5.353505     3.809552    -0.059069
  C     -6.189518     2.776732     0.088824
  C     -5.362863     1.573196     0.036988
  C     -5.807407     0.287565     0.073393
  C     -4.993528    -0.907480     0.017452
  C     -5.476350    -2.189627     0.027911
  C     -4.503141    -3.206850     0.023262
  C     -3.193713    -2.791862     0.000217
  C     -2.048936    -3.672168     0.126993
  N      0.334546    -4.086651     0.299770
  N      4.029360    -1.917189     0.113593
  N     -0.334546     4.086651    -0.299770
  N     -4.029360     1.917189    -0.113593
  H     -0.703727    -1.311395    -1.129611
  H      1.921829    -1.537523    -0.971355
  H      5.588883    -4.857749     0.079020
  H      7.260046    -2.796231    -0.221776
  H      6.537594     2.399502    -0.055443
  H      4.785765     4.249437    -0.049578
  H     -5.588883     4.857749    -0.079020
  H     -7.260046     2.796231     0.221776
  H     -6.537594    -2.399502     0.055443
  H     -4.785765    -4.249437     0.049578
  H     -1.921829     1.537523     0.971355
  H      0.703727     1.311395     1.129611
  H      0.332799    -4.979242     0.775795
  H     -0.332799     4.979242    -0.775795
  N     -2.868639     5.261062    -1.009980
  O     -3.944981     5.642731    -1.436257
  O     -1.845784     5.950120    -1.122930
  N      2.868639    -5.261062     1.009980
  O      1.845784    -5.950120     1.122930
  O      3.944981    -5.642731     1.436257
  C      7.220234    -0.074089    -0.178365
  N      8.349179     0.120837    -0.264313
  C     -7.220234     0.074089     0.178365
  N     -8.349179    -0.120837     0.264313
  Se    -3.123530    -0.902039    -0.028761
  Se     3.123530     0.902039     0.028761
  C      2.349859     5.080103    -0.573005
  H      2.755229     5.090131    -1.587266
  H      1.479569     5.730127    -0.539505
  H      3.097757     5.529322     0.081956
  C     -2.349859    -5.080103     0.573005
  H     -1.479569    -5.730127     0.539505
  H     -2.755229    -5.090131     1.587266
  H     -3.097757    -5.529322    -0.081956
64
id_28_30_maxcontrast_2_NH_Se_CNOO_CCN_CCN SCF Done: -6954.85615770 A.U.
  C     -0.453433    -3.313069    -0.094328
  C      0.067603    -2.091642    -0.678815
  C      1.409602    -2.129530    -0.619346
  C      1.808368    -3.371883     0.035365
  C      3.091196    -3.759702     0.371960
  C      4.265086    -2.918001     0.209180
  C      5.652792    -3.395449     0.052947
  C      6.412339    -2.299632    -0.074588
  C      5.502304    -1.163134    -0.000137
  C      5.833743     0.155985    -0.039810
  C      4.919602     1.274136     0.007238
  C      5.278203     2.593374    -0.080890
  C      4.214020     3.517201    -0.088194
  C      2.959494     2.972896     0.005914
  C      1.732186     3.736049    -0.121827
  C      0.453433     3.313069     0.094328
  C     -0.067603     2.091642     0.678815
  C     -1.409602     2.129530     0.619346
  C     -1.808368     3.371883    -0.035365
  C     -3.091196     3.759702    -0.371960
  C     -4.265086     2.918001    -0.209180
  C     -5.652792     3.395449    -0.052947
  C     -6.412339     2.299632     0.074588
  C     -5.502304     1.163134     0.000137
  C     -5.833743    -0.155985     0.039810
  C     -4.919602    -1.274136    -0.007238
  C     -5.278203    -2.593374     0.080890
  C     -4.214020    -3.517201     0.088194
  C     -2.959494    -2.972896    -0.005914
  C     -1.732186    -3.736049     0.121827
  N      0.659946    -4.057159     0.263494
  N      4.196317    -1.609974     0.156537
  N     -0.659946     4.057159    -0.263494
  N     -4.196317     1.609974    -0.156537
  H     -0.527774    -1.319589    -1.137701
  H      2.110175    -1.401635    -0.984668
  H      5.965794    -4.424061     0.052022
  H      7.481126    -2.239558    -0.209367
  H      6.313180     2.898907    -0.162628
  H      4.374372     4.582874    -0.187296
  H     -5.965794     4.424061    -0.052022
  H     -7.481126     2.239558     0.209367
  H     -6.313180    -2.898907     0.162628
  H     -4.374372    -4.582874     0.187296
  H     -2.110175     1.401635     0.984668
  H      0.527774     1.319589     1.137701
  H      0.668560    -4.973194     0.697078
  H     -0.668560     4.973194    -0.697078
  N     -3.282651     5.037561    -1.020823
  O     -4.367700     5.284596    -1.511167
  O     -2.336738     5.821473    -1.067907
  N      3.282651    -5.037561     1.020823
  O      2.336738    -5.821473     1.067907
  O      4.367700    -5.284596     1.511167
  C      7.222895     0.488748    -0.160527
  N      8.330994     0.773904    -0.258536
  C     -7.222895    -0.488748     0.160527
  N     -8.330994    -0.773904     0.258536
  C      1.881163     5.076409    -0.601588
  N      1.983891     6.156178    -0.981200
  C     -1.881163    -5.076409     0.601588
  N     -1.983891    -6.156178     0.981200
  Se    -3.057245    -1.094810    -0.130707
  Se     3.057245     1.094810     0.130707
62
id_28_30_maxcontrast_2_NH_Se_CNOO_CCN_CF SCF Done: -6968.91853948 A.U.
  C      0.358124    -3.201060    -0.430602
  C      0.567856    -1.863936    -0.914152
  C      1.892405    -1.603016    -0.866186
  C      2.571086    -2.765230    -0.325883
  C      3.941674    -2.898678    -0.050755
  C      4.869313    -1.798522    -0.116741
  C      6.340391    -1.904018    -0.273919
  C      6.806160    -0.651252    -0.306871
  C      5.641182     0.220825    -0.167809
  C      5.642967     1.581027    -0.100261
  C      4.470754     2.419608     0.034981
  C      4.464136     3.791938     0.025746
  C      3.195707     4.394717     0.123669
  C      2.143522     3.520613     0.232919
  C      0.772301     3.918866     0.218500
  C     -0.358047     3.200946     0.430296
  C     -0.567682     1.863675     0.913454
  C     -1.892244     1.602815     0.865828
  C     -2.571049     2.765211     0.326125
  C     -3.941691     2.898702     0.051506
  C     -4.869293     1.798473     0.117397
  C     -6.340330     1.903944     0.275208
  C     -6.806094     0.651174     0.307839
  C     -5.641135    -0.220872     0.168018
  C     -5.642956    -1.581031     0.100015
  C     -4.470713    -2.419572    -0.035954
  C     -4.464191    -3.791882    -0.027287
  C     -3.195769    -4.394778    -0.125186
  C     -2.143484    -3.520803    -0.233892
  C     -0.772232    -3.918996    -0.218941
  N      1.622188    -3.701600    -0.135457
  N      4.488737    -0.537443    -0.076396
  Se     2.738564     1.732830     0.211654
  N     -1.622182     3.701642     0.135723
  N     -4.488736     0.537435     0.076514
  Se    -2.738531    -1.732627    -0.212024
  H     -0.197466    -1.208336    -1.297231
  H      2.399140    -0.709631    -1.176926
  H      6.894137    -2.821871    -0.346152
  H      7.827179    -0.319940    -0.416185
  H      5.377181     4.364681    -0.069867
  H      3.051604     5.465898     0.095341
  H     -6.894032     2.821791     0.347893
  H     -7.827051     0.319810     0.417571
  H     -5.377311    -4.364558     0.068009
  H     -3.051817    -5.465993    -0.097186
  H     -2.398877     0.709325     1.176424
  H      0.197707     1.207855     1.296012
  H      1.853759    -4.624611     0.210211
  N      4.425459    -4.163636     0.421704
  O      3.650046    -5.124724     0.441042
  O      5.578424    -4.257853     0.805455
  C      6.899154     2.261553    -0.183370
  N      7.895710     2.829157    -0.251795
  F      0.579121     5.205077    -0.124786
  N     -4.425701     4.163729    -0.420556
  O     -3.650413     5.124926    -0.439640
  O     -5.578688     4.257848    -0.804270
  C     -6.899078    -2.261631     0.183349
  N     -7.895581    -2.829315     0.251937
  F     -0.579125    -5.205116     0.124719
  H     -1.853917     4.624813    -0.209409
62
id_28_30_maxcontrast_2_NH_Se_CNOO_CCN_CH SCF Done: -6770.42226842 A.U.
  C      0.420822    -3.224189    -0.397691
  C      0.612083    -1.865807    -0.855596
  C      1.927571    -1.580035    -0.822736
  C      2.637486    -2.742122    -0.308987
  C      4.005893    -2.843105    -0.038603
  C      4.913558    -1.718377    -0.106769
  C      6.380918    -1.789279    -0.290577
  C      6.817040    -0.524411    -0.320471
  C      5.635557     0.318469    -0.158233
  C      5.602988     1.678728    -0.100873
  C      4.418927     2.498742     0.036161
  C      4.390728     3.869851    -0.005098
  C      3.111700     4.453140     0.081368
  C      2.064017     3.575254     0.216096
  C      0.687495     3.973540     0.198361
  C     -0.420820     3.224190     0.397691
  C     -0.612079     1.865810     0.855604
  C     -1.927567     1.580037     0.822746
  C     -2.637484     2.742120     0.308990
  C     -4.005892     2.843102     0.038605
  C     -4.913557     1.718375     0.106772
  C     -6.380918     1.789278     0.290569
  C     -6.817041     0.524410     0.320466
  C     -5.635557    -0.318471     0.158233
  C     -5.602990    -1.678730     0.100873
  C     -4.418929    -2.498743    -0.036156
  C     -4.390726    -3.869852     0.005111
  C     -3.111697    -4.453137    -0.081357
  C     -2.064015    -3.575251    -0.216097
  C     -0.687494    -3.973538    -0.198365
  N      1.708430    -3.701360    -0.136830
  N      4.502949    -0.470985    -0.046348
  Se     2.693700     1.798925     0.242326
  N     -1.708429     3.701359     0.136830
  N     -4.502950     0.470982     0.046348
  Se    -2.693704    -1.798924    -0.242333
  H     -0.168475    -1.215575    -1.216365
  H      2.415726    -0.671491    -1.119860
  H      6.955482    -2.693069    -0.378583
  H      7.828287    -0.169180    -0.444606
  H      5.293972     4.454592    -0.120989
  H      2.957595     5.523784     0.027056
  H     -6.955483     2.693068     0.378570
  H     -7.828289     0.169181     0.444597
  H     -5.293969    -4.454593     0.121009
  H     -2.957588    -5.523781    -0.027040
  H     -2.415722     0.671494     1.119873
  H      0.168480     1.215581     1.216375
  H      1.973690    -4.614827     0.209555
  N      4.522158    -4.095826     0.431274
  O      3.771398    -5.077440     0.453254
  O      5.678400    -4.160779     0.810138
  C      6.845490     2.383555    -0.207430
  N      7.830031     2.969046    -0.294581
  N     -4.522155     4.095823    -0.431275
  O     -3.771398     5.077438    -0.453250
  O     -5.678396     4.160779    -0.810137
  C     -6.845492    -2.383556     0.207427
  N     -7.830034    -2.969046     0.294578
  H     -1.973690     4.614825    -0.209556
  H      0.526129     5.014814    -0.068517
  H     -0.526132    -5.014814     0.068508
66
id_28_30_maxcontrast_2_NH_Se_CNOO_CCN_CNHH SCF Done: -6881.14629766 A.U.
  C     -0.311302     3.188517    -0.223452
  C     -0.470337     1.962476    -0.904160
  C     -1.813461     1.660992    -0.938141
  C     -2.511580     2.705641    -0.283695
  C     -3.928547     2.882933    -0.107321
  C     -4.849437     1.822944    -0.138066
  C     -6.326686     1.927047     0.004804
  C     -6.790370     0.677054     0.010768
  C     -5.615897    -0.197986    -0.098194
  C     -5.644299    -1.566030    -0.004079
  C     -4.481592    -2.414992     0.031204
  C     -4.497581    -3.778415     0.241284
  C     -3.243053    -4.396040     0.260099
  C     -2.164320    -3.562354     0.059500
  C     -0.800960    -4.002365    -0.014070
  C      0.311282    -3.188368     0.223355
  C      0.470344    -1.962434     0.904248
  C      1.813476    -1.660974     0.938250
  C      2.511575    -2.705559     0.283673
  C      3.928544    -2.882931     0.107267
  C      4.849469    -1.822958     0.138145
  C      6.326725    -1.927063    -0.004515
  C      6.790410    -0.677067    -0.010511
  C      5.615931     0.197976     0.098252
  C      5.644342     1.566007     0.004048
  C      4.481662     2.414998    -0.031350
  C      4.497600     3.778381    -0.241521
  C      3.243035     4.395985    -0.260318
  C      2.164343     3.562302    -0.059566
  C      0.800969     4.002396     0.014102
  N     -1.588228     3.600106     0.121000
  N     -4.476719     0.537306    -0.214277
  Se    -2.737223    -1.777714    -0.170505
  N      1.588186    -3.599924    -0.121155
  N      4.476735    -0.537320     0.214276
  Se     2.737195     1.777681     0.170503
  H      0.321346     1.399360    -1.371130
  H     -2.287033     0.818084    -1.404898
  H     -6.880868     2.843411     0.082585
  H     -7.812320     0.343382     0.104446
  H     -5.422529    -4.316994     0.397264
  H     -3.134490    -5.453627     0.468119
  H      6.880923    -2.843432    -0.082099
  H      7.812377    -0.343410    -0.104070
  H      5.422537     4.316957    -0.397588
  H      3.134394     5.453553    -0.468381
  H      2.287064    -0.818136     1.405119
  H     -0.321323    -1.399378     1.371317
  H     -1.884032     4.392290     0.678535
  N     -4.396796     4.215755     0.142057
  O     -3.612313     5.030707     0.653594
  O     -5.534497     4.532998    -0.154305
  C     -6.908335    -2.216859     0.121529
  N     -7.913057    -2.767508     0.222762
  N     -0.587738    -5.291309    -0.354335
  H     -1.338277    -5.853366    -0.716431
  H      0.291026    -5.744620    -0.165540
  N      4.396697    -4.215749    -0.142104
  O      3.612160    -5.030636    -0.653712
  O      5.534388    -4.533091     0.154191
  C      6.908393     2.216824    -0.121532
  N      7.913113     2.767475    -0.222754
  N      0.587897     5.291295     0.354597
  H     -0.290836     5.744730     0.165959
  H      1.338503     5.853176     0.716827
  H      1.883937    -4.392028    -0.678835
66
id_28_30_maxcontrast_2_NH_Se_CNOO_CCN_CNOO SCF Done: -7179.39812900 A.U.
  C     -0.015322     3.417868     0.086647
  C     -0.328404     2.326760    -0.836329
  C     -1.642237     2.080790    -0.775216
  C     -2.237261     3.004162     0.192600
  C     -3.565390     3.089153     0.520981
  C     -4.573644     2.170513     0.005440
  C     -5.942737     2.514899    -0.408346
  C     -6.472904     1.389268    -0.912478
  C     -5.446023     0.364035    -0.780533
  C     -5.523143    -0.955940    -1.098236
  C     -4.491912    -1.943759    -0.870182
  C     -4.565857    -3.260642    -1.245178
  C     -3.458348    -4.063854    -0.898223
  C     -2.453799    -3.411887    -0.242073
  C     -1.214782    -3.965085     0.290847
  C      0.015333    -3.417825     0.086772
  C      0.328389    -2.326660    -0.836177
  C      1.642228    -2.080682    -0.775039
  C      2.237267    -3.004092     0.192719
  C      3.565445    -3.089217     0.520984
  C      4.573655    -2.170562     0.005422
  C      5.942694    -2.514988    -0.408547
  C      6.472853    -1.389345    -0.912675
  C      5.446027    -0.364072    -0.780570
  C      5.523189     0.955935    -1.098162
  C      4.491987     1.943775    -0.869941
  C      4.565982     3.260654    -1.244976
  C      3.458492     4.063939    -0.898110
  C      2.453847     3.412036    -0.242062
  C      1.214784     3.965144     0.290760
  N     -1.215265     3.779592     0.654499
  N     -4.300996     0.912724    -0.215393
  Se    -2.889861    -1.598037     0.039121
  N      1.215265    -3.779473     0.654662
  N      4.301005    -0.912782    -0.215475
  Se     2.889898     1.597971     0.039017
  H      0.395837     1.853108    -1.476712
  H     -2.209395     1.354202    -1.328648
  H     -6.400278     3.484281    -0.311797
  H     -7.459552     1.241051    -1.323524
  H     -5.425608    -3.655596    -1.771251
  H     -3.414607    -5.118969    -1.122197
  H      6.400227    -3.484381    -0.312091
  H      7.459465    -1.241132    -1.323805
  H      5.425804     3.655548    -1.770974
  H      3.414823     5.119030    -1.122178
  H      2.209337    -1.353959    -1.328354
  H     -0.395801    -1.852918    -1.476552
  H     -1.327632     4.524387     1.329553
  N     -4.024732     4.122663     1.425644
  O     -3.213064     4.935257     1.849847
  O     -5.202134     4.124963     1.731492
  C     -6.735776    -1.429180    -1.699018
  N     -7.698002    -1.818879    -2.189652
  N     -1.326910    -5.187526     1.100902
  O     -2.366792    -5.805774     1.053746
  O     -0.361844    -5.521539     1.772770
  N      4.024790    -4.122761     1.425557
  O      3.213210    -4.935651     1.849403
  O      5.202130    -4.124909     1.731655
  C      6.735792     1.429167    -1.699009
  N      7.697978     1.818812    -2.189762
  N      1.326699     5.187703     1.100608
  O      0.362119     5.520797     1.773631
  O      2.366011     5.806840     1.052316
  H      1.327646    -4.524636     1.329306
64
id_28_30_maxcontrast_2_NH_Se_CNOO_CCN_COH SCF Done: -6920.88028466 A.U.
  C     -0.465763    -3.123197    -0.090789
  C     -0.022224    -2.009304    -0.803677
  C      1.369135    -2.042762    -0.809510
  C      1.770588    -3.180316    -0.105938
  C      3.118150    -3.670873     0.114711
  C      4.251657    -2.912188     0.112808
  C      5.646391    -3.369458     0.295074
  C      6.407949    -2.274173     0.243076
  C      5.489288    -1.139951     0.051032
  C      5.877021     0.218645    -0.006398
  C      4.963849     1.271773    -0.068026
  C      5.298745     2.650923    -0.115216
  C      4.245186     3.513881    -0.151023
  C      2.954664     2.931608    -0.129121
  C      1.769965     3.627249    -0.194506
  C      0.465763     3.123197     0.090789
  C      0.022224     2.009304     0.803677
  C     -1.369135     2.042762     0.809510
  C     -1.770588     3.180316     0.105938
  C     -3.118150     3.670873    -0.114711
  C     -4.251657     2.912188    -0.112808
  C     -5.646391     3.369458    -0.295074
  C     -6.407949     2.274173    -0.243076
  C     -5.489288     1.139951    -0.051032
  C     -5.877021    -0.218645     0.006398
  C     -4.963849    -1.271773     0.068026
  C     -5.298745    -2.650923     0.115216
  C     -4.245186    -3.513881     0.151023
  C     -2.954664    -2.931608     0.129121
  C     -1.769965    -3.627249     0.194506
  N      0.646244    -3.816449     0.310187
  N      4.231472    -1.536427    -0.025543
  N     -0.646244     3.816449    -0.310187
  N     -4.231472     1.536427     0.025543
  H     -0.643114    -1.286210    -1.305892
  H      2.037970    -1.354042    -1.290827
  H      5.959352    -4.389530     0.427855
  H      7.480545    -2.200959     0.338140
  H      6.332272     2.969299    -0.107344
  H      4.400042     4.587516    -0.140680
  H     -5.959352     4.389530    -0.427855
  H     -7.480545     2.200959    -0.338140
  H     -6.332272    -2.969299     0.107344
  H     -4.400042    -4.587516     0.140680
  H     -2.037970     1.354042     1.290827
  H      0.643114     1.286210     1.305892
  H      0.653933    -4.677102     0.838989
  H     -0.653933     4.677102    -0.838989
  N     -3.253700     5.109460    -0.365134
  O     -4.195365     5.707337     0.107314
  O     -2.387368     5.641198    -1.049368
  N      3.253700    -5.109460     0.365134
  O      2.387368    -5.641198     1.049368
  O      4.195365    -5.707337    -0.107314
  C      7.266364     0.532852     0.023418
  N      8.385684     0.798601     0.046540
  C     -7.266364    -0.532852    -0.023418
  N     -8.385684    -0.798601    -0.046540
  O      1.741139     4.929598    -0.549238
  H      2.572683     5.185997    -0.960844
  O     -1.741139    -4.929598     0.549238
  H     -2.572683    -5.185997     0.960844
  Se    -3.108696    -1.026830     0.065831
  Se     3.108696     1.026830    -0.065831
64
id_28_30_maxcontrast_2_NH_Se_CNOO_CF_CNHH SCF Done: -6895.19575219 A.U.
  C      0.606689     3.255614     0.408207
  C      0.682480     1.972120     1.026821
  C      1.979716     1.556499     1.000177
  C      2.764339     2.572389     0.352801
  C      4.148528     2.581326     0.065027
  C      4.975027     1.399180     0.186621
  C      6.443611     1.360292     0.330183
  C      6.790660     0.064514     0.364405
  C      5.551172    -0.681204     0.243478
  C      5.410862    -2.014907     0.112230
  C      4.207185    -2.775440    -0.060863
  C      4.163165    -4.121650    -0.314306
  C      2.867695    -4.664926    -0.421020
  C      1.840020    -3.773519    -0.245867
  C      0.435266    -4.131357    -0.190502
  C     -0.606792    -3.255769    -0.408457
  C     -0.682720    -1.972310    -1.027230
  C     -1.979909    -1.556600    -1.000247
  C     -2.764380    -2.572463    -0.352582
  C     -4.148507    -2.581462    -0.064480
  C     -4.975070    -1.399217    -0.186115
  C     -6.443637    -1.360405    -0.329260
  C     -6.790732    -0.064625    -0.363481
  C     -5.551252     0.681150    -0.243107
  C     -5.410889     2.014876    -0.112198
  C     -4.207186     2.775486     0.060484
  C     -4.163165     4.121634     0.314202
  C     -2.867692     4.664965     0.420663
  C     -1.840041     3.773602     0.245206
  C     -0.435206     4.131359     0.190157
  N      1.913596     3.575204     0.056404
  N      4.468246     0.185179     0.171670
  Se     2.495952    -2.036956     0.063114
  N     -1.913605    -3.575231    -0.056270
  N     -4.468251    -0.185261    -0.171406
  Se    -2.495959     2.037129    -0.064062
  H     -0.143122     1.451420     1.484743
  H      2.385281     0.643200     1.392770
  H      7.084408     2.220817     0.381470
  H      7.776939    -0.361779     0.455549
  H      5.064420    -4.707808    -0.424515
  H      2.698575    -5.708729    -0.652826
  H     -7.084423    -2.220949    -0.380314
  H     -7.777053     0.361628    -0.454371
  H     -5.064464     4.707685     0.424643
  H     -2.698698     5.708744     0.652671
  H     -2.385547    -0.643354    -1.392880
  H      0.142807    -1.451773    -1.485473
  H      2.276615     4.361594    -0.473332
  N      4.726253     3.753564    -0.479265
  O      4.003850     4.749486    -0.692541
  O      5.920170     3.784188    -0.744617
  F      6.525392    -2.771263     0.114390
  N      0.166390    -5.423117     0.138395
  H      0.850793    -5.977198     0.621906
  H     -0.753605    -5.811021     0.018942
  N     -4.726127    -3.753487     0.480037
  O     -4.003604    -4.749403     0.693642
  O     -5.920048    -3.784174     0.745398
  F     -6.525414     2.771215    -0.114176
  N     -0.166009     5.422918    -0.138898
  H      0.753503     5.811403    -0.017593
  H     -0.851088     5.978109    -0.620138
  H     -2.276733    -4.361527     0.473604
64
id_28_30_maxcontrast_2_NH_Se_CNOO_CH_CNHH SCF Done: -6696.69918709 A.U.
  C     -1.078843    -3.115983     0.385725
  C     -0.959273    -1.837926     0.999773
  C     -2.183518    -1.233337     0.978697
  C     -3.110001    -2.121861     0.341040
  C     -4.492139    -1.934207     0.068244
  C     -5.130230    -0.646721     0.183587
  C     -6.584678    -0.386843     0.299695
  C     -6.725272     0.943372     0.336256
  C     -5.381315     1.504843     0.239671
  C     -5.075245     2.814554     0.118723
  C     -3.765459     3.375413    -0.039860
  C     -3.501701     4.700872    -0.290302
  C     -2.141213     5.042010    -0.394122
  C     -1.259823     4.003376    -0.219691
  C      0.179415     4.143785    -0.169937
  C      1.078846     3.116000    -0.385738
  C      0.959283     1.837939    -0.999784
  C      2.183526     1.233351    -0.978690
  C      3.110002     2.121873    -0.341017
  C      4.492130     1.934203    -0.068184
  C      5.130215     0.646715    -0.183555
  C      6.584661     0.386850    -0.299689
  C      6.725263    -0.943364    -0.336282
  C      5.381310    -1.504845    -0.239688
  C      5.075240    -2.814557    -0.118759
  C      3.765454    -3.375415     0.039833
  C      3.501695    -4.700876     0.290266
  C      2.141206    -5.042013     0.394088
  C      1.259818    -4.003376     0.219665
  C     -0.179422    -4.143777     0.169917
  N     -2.418568    -3.237361     0.037246
  N     -4.447277     0.479707     0.189170
  Se    -2.180322     2.388479     0.082127
  N      2.418566     3.237376    -0.037240
  N      4.447266    -0.479712    -0.189154
  Se     2.180317    -2.388477    -0.082127
  H     -0.062461    -1.443818     1.449928
  H     -2.446803    -0.268717     1.368890
  H     -7.347441    -1.141718     0.334660
  H     -7.639488     1.512810     0.413841
  H     -4.298394     5.424748    -0.406191
  H     -1.816377     6.048579    -0.626548
  H      7.347420     1.141730    -0.334643
  H      7.639481    -1.512795    -0.413889
  H      4.298388    -5.424754     0.406141
  H      1.816375    -6.048584     0.626508
  H      2.446817     0.268730    -1.368875
  H      0.062475     1.443833    -1.449949
  H     -2.900467    -3.967222    -0.478342
  N     -5.240471    -3.022999    -0.440241
  O     -4.667236    -4.112234    -0.653335
  O     -6.433986    -2.896187    -0.678887
  N      0.649372     5.376692     0.149773
  H      0.051681     6.049359     0.595961
  H      1.613852     5.622726     0.006631
  N      5.240479     3.022954     0.440349
  O      4.667328     4.112271     0.653269
  O      6.433996     2.896106     0.678969
  N     -0.649396    -5.376671    -0.149805
  H     -1.613863    -5.622721    -0.006603
  H     -0.051690    -6.049379    -0.595910
  H      2.900462     3.967237     0.478352
  H      5.892634    -3.528295    -0.113086
  H     -5.892641     3.528289     0.113026
68
id_28_30_maxcontrast_2_NH_Se_CNOO_CNHH_CNHH SCF Done: -6807.40825495 A.U.
  C     -0.419402    -3.250925     0.052614
  C      0.049582    -2.124524    -0.697129
  C      1.407454    -2.114466    -0.655363
  C      1.846450    -3.233746     0.141687
  C      3.151930    -3.600424     0.495783
  C      4.318294    -2.770206     0.213731
  C      5.673533    -3.248619    -0.032600
  C      6.431883    -2.151599    -0.238153
  C      5.547377    -1.017396    -0.109780
  C      5.879696     0.310413    -0.140775
  C      4.909693     1.389290    -0.025215
  C      5.217846     2.701947     0.221506
  C      4.129374     3.599794     0.192661
  C      2.913609     3.028043    -0.073468
  C      1.674722     3.761796    -0.269032
  C      0.419402     3.250925    -0.052614
  C     -0.049582     2.124524     0.697129
  C     -1.407454     2.114466     0.655363
  C     -1.846450     3.233746    -0.141687
  C     -3.151930     3.600424    -0.495783
  C     -4.318294     2.770206    -0.213731
  C     -5.673533     3.248619     0.032600
  C     -6.431883     2.151599     0.238153
  C     -5.547377     1.017396     0.109780
  C     -5.879696    -0.310413     0.140775
  C     -4.909693    -1.389290     0.025215
  C     -5.217846    -2.701947    -0.221506
  C     -4.129374    -3.599794    -0.192661
  C     -2.913609    -3.028043     0.073468
  C     -1.674722    -3.761796     0.269032
  N      0.727116    -3.899548     0.502784
  N      4.255733    -1.458043     0.145475
  N     -0.727116     3.899548    -0.502784
  N     -4.255733     1.458043    -0.145475
  H     -0.578319    -1.439816    -1.244688
  H      2.074389    -1.419347    -1.129647
  H      5.982692    -4.278406    -0.033128
  H      7.489243    -2.139604    -0.459987
  H      6.224285     3.021885     0.456216
  H      4.240137     4.656730     0.398303
  H     -5.982692     4.278406     0.033128
  H     -7.489243     2.139604     0.459987
  H     -6.224285    -3.021885    -0.456216
  H     -4.240137    -4.656730    -0.398303
  H     -2.074389     1.419347     1.129647
  H      0.578319     1.439816     1.244688
  H      0.828380    -4.673558     1.151474
  N      1.820185     5.042003    -0.722316
  H      2.639090     5.298346    -1.245385
  H      1.039217     5.675422    -0.736172
  N     -1.820185    -5.042003     0.722316
  H     -1.039217    -5.675422     0.736172
  H     -2.639090    -5.298346     1.245385
  H     -0.828380     4.673558    -1.151474
  N     -3.354731     4.789267    -1.232397
  O     -4.488919     5.119851    -1.555243
  O     -2.371110     5.490448    -1.554368
  N      3.354731    -4.789267     1.232397
  O      2.371110    -5.490448     1.554368
  O      4.488919    -5.119851     1.555243
  N     -7.190210    -0.719567     0.227684
  H     -7.370690    -1.558393     0.755592
  H     -7.882007     0.001642     0.349331
  N      7.190210     0.719567    -0.227684
  H      7.370690     1.558393    -0.755592
  H      7.882007    -0.001642    -0.349331
  Se    -3.072660    -1.168832     0.281298
  Se     3.072660     1.168832    -0.281298
68
id_28_30_maxcontrast_2_NH_Se_CNOO_CNOO_CNHH SCF Done: -7105.67384005 A.U.
  C     -0.000171    -3.118543     0.179357
  C     -0.261240    -1.937479     0.896479
  C     -1.631427    -1.756401     0.940542
  C     -2.231604    -2.833620     0.256451
  C     -3.630090    -3.149822     0.087365
  C     -4.657797    -2.211065     0.132929
  C     -6.108262    -2.487400    -0.015940
  C     -6.723394    -1.307155     0.012487
  C     -5.660864    -0.290539     0.145835
  C     -5.814222     1.073023     0.047949
  C     -4.749125     2.025569    -0.049708
  C     -4.841752     3.392335    -0.263917
  C     -3.630696     4.079582    -0.277135
  C     -2.496822     3.317913    -0.076387
  C     -1.176167     3.851114    -0.003498
  C      0.003617     3.117595    -0.224362
  C      0.269001     1.921918    -0.915362
  C      1.639602     1.742962    -0.951439
  C      2.236024     2.835269    -0.288263
  C      3.633267     3.155912    -0.118951
  C      4.661233     2.214933    -0.121469
  C      6.111124     2.498467     0.023504
  C      6.726459     1.318599     0.065741
  C      5.665585     0.296446    -0.023939
  C      5.814315    -1.068122     0.037458
  C      4.748805    -2.024692     0.017972
  C      4.844409    -3.397146     0.189038
  C      3.634296    -4.085020     0.196294
  C      2.499311    -3.317945     0.019995
  C      1.178255    -3.848075    -0.063223
  N     -1.233310    -3.627659    -0.182959
  N     -4.445031    -0.882890     0.233289
  Se    -2.957698     1.498777     0.147800
  N      1.234877     3.636675     0.130504
  N      4.450250     0.884804    -0.167611
  Se     2.959535    -1.493455    -0.158413
  H      0.479634    -1.323403     1.382333
  H     -2.175091    -0.975367     1.438758
  H     -6.551638    -3.459944    -0.121440
  H     -7.777854    -1.108597    -0.066154
  H     -5.787672     3.874880    -0.443789
  H     -3.592828     5.141481    -0.489513
  H      6.554763     3.475141     0.073926
  H      7.778610     1.125893     0.176107
  H      5.794422    -3.893181     0.304550
  H      3.597882    -5.152738     0.377142
  H      2.185615     0.953324    -1.432968
  H     -0.469575     1.296676    -1.390436
  H     -1.451325    -4.421159    -0.772132
  N     -3.958406    -4.533125    -0.151329
  O     -3.124457    -5.239599    -0.735021
  O     -5.024080    -4.981813     0.224749
  N     -7.186401     1.579816    -0.006298
  O     -8.014505     1.054927     0.716089
  O     -7.434840     2.500885    -0.765855
  N     -1.047078     5.156043     0.316047
  H     -1.838600     5.678831     0.648930
  H     -0.204516     5.664638     0.103385
  N      3.958909     4.545703     0.082314
  O      3.120583     5.268055     0.639611
  O      5.026187     4.985147    -0.300548
  N      7.173427    -1.601293     0.166091
  O      7.955971    -1.024670     0.898800
  O      7.449733    -2.604313    -0.468900
  N      1.047006    -5.144606    -0.413979
  H      0.203731    -5.657061    -0.213902
  H      1.836251    -5.659318    -0.764443
  H      1.449284     4.444051     0.701779
66
id_28_30_maxcontrast_2_NH_Se_CNOO_COH_CNHH SCF Done: -6847.15103291 A.U.
  C      0.512624    -3.250571    -0.377975
  C      0.622597    -1.972236    -1.009247
  C      1.926297    -1.586120    -0.977579
  C      2.686442    -2.613361    -0.312362
  C      4.061150    -2.643535    -0.017382
  C      4.927514    -1.488192    -0.183563
  C      6.374308    -1.512401    -0.438876
  C      6.769888    -0.229262    -0.510419
  C      5.580467     0.567588    -0.292285
  C      5.513445     1.915598    -0.169156
  C      4.307663     2.675997     0.084658
  C      4.274184     3.991356     0.473185
  C      2.986700     4.556328     0.592206
  C      1.950772     3.707237     0.305813
  C      0.552262     4.094816     0.247931
  C     -0.506527     3.235607     0.419360
  C     -0.613596     1.934745     1.004570
  C     -1.918523     1.553524     0.972102
  C     -2.681654     2.604013     0.346940
  C     -4.055579     2.642223     0.050358
  C     -4.927631     1.484198     0.186927
  C     -6.374619     1.511238     0.403403
  C     -6.780287     0.226760     0.430110
  C     -5.591996    -0.575143     0.235163
  C     -5.516868    -1.925877     0.081439
  C     -4.303660    -2.687955    -0.105368
  C     -4.271224    -4.031363    -0.368888
  C     -2.982215    -4.595100    -0.456681
  C     -1.946584    -3.719216    -0.256887
  C     -0.547830    -4.101224    -0.172125
  N      1.810514    -3.595453    -0.012851
  N      4.473709    -0.256561    -0.123022
  Se     2.582689     1.992375    -0.134029
  N     -1.806631     3.596274     0.078289
  N     -4.480916     0.249017     0.119473
  Se    -2.583117    -1.976257     0.047286
  H     -0.189194    -1.438462    -1.476847
  H      2.355808    -0.687342    -1.378502
  H      6.973393    -2.399960    -0.531979
  H      7.761039     0.158352    -0.683272
  H      5.168997     4.551156     0.714915
  H      2.827670     5.575379     0.920577
  H     -6.974726     2.396716     0.506117
  H     -7.794465    -0.115840     0.583686
  H     -5.179811    -4.602564    -0.494409
  H     -2.822000    -5.640063    -0.688906
  H     -2.345952     0.641704     1.344900
  H      0.201661     1.382733     1.444427
  H      2.151317    -4.379218     0.534827
  N      4.613954    -3.809728     0.561168
  O      3.873918    -4.788364     0.796716
  O      5.806280    -3.849277     0.834006
  O      6.676106     2.615928    -0.237556
  H      6.495166     3.509487    -0.544010
  N      0.321237     5.411352    -0.023392
  H      1.006362     5.946914    -0.527104
  H     -0.601097     5.801811     0.066940
  N     -4.602833     3.819635    -0.508310
  O     -3.862821     4.805788    -0.712931
  O     -5.792791     3.865292    -0.794251
  O     -6.617089    -2.709620     0.085959
  H     -7.406254    -2.160497     0.123504
  N     -0.314962    -5.401124     0.167438
  H      0.606581    -5.796893     0.096056
  H     -1.004147    -5.916168     0.686580
  H     -2.148252     4.394838    -0.447596
64
id_28_30_maxcontrast_2_NH_Se_COH_CCN_CNHH SCF Done: -6622.61105500 A.U.
  C     -0.546291    -3.194039    -0.369799
  C     -0.116247    -2.054520    -1.041104
  C      1.275749    -1.991418    -0.924459
  C      1.684102    -3.094458    -0.188336
  C      2.982115    -3.557356     0.203139
  C      4.143679    -2.831150     0.173900
  C      5.486368    -3.329018     0.369759
  C      6.309985    -2.262149     0.233304
  C      5.449263    -1.125515    -0.021196
  C      5.865260     0.256154    -0.148593
  C      4.990151     1.306905    -0.157249
  C      5.348967     2.700346    -0.221602
  C      4.334317     3.582745    -0.133604
  C      3.011058     3.038675     0.002369
  C      1.859797     3.756489     0.074021
  C      0.556320     3.191796     0.380269
  C      0.156022     2.075789     1.097999
  C     -1.246221     2.019544     1.060055
  C     -1.691223     3.105652     0.330130
  C     -3.017339     3.586736     0.032969
  C     -4.151835     2.839832    -0.018697
  C     -5.500278     3.348316    -0.169868
  C     -6.313212     2.271897    -0.138094
  C     -5.441664     1.115705     0.015836
  C     -5.862900    -0.267527     0.041529
  C     -4.989992    -1.321848     0.023629
  C     -5.358227    -2.713211    -0.008057
  C     -4.343863    -3.596676    -0.091691
  C     -3.014865    -3.054353    -0.129076
  C     -1.864142    -3.776022    -0.174860
  N      0.561820    -3.819658     0.120088
  N      4.181490    -1.468163    -0.068828
  Se     3.117328     1.115193    -0.005932
  N     -0.580773     3.828782    -0.049836
  N     -4.176195     1.453427     0.090042
  Se    -3.113679    -1.131411    -0.028570
  H     -0.743972    -1.372270    -1.589153
  H      1.937328    -1.250449    -1.336458
  H      5.792426    -4.352346     0.539888
  H      7.386958    -2.240478     0.299823
  H      6.387583     2.991564    -0.307767
  H      4.518102     4.650456    -0.122318
  H     -5.767824     4.387897    -0.271560
  H     -7.389311     2.243385    -0.217137
  H     -6.401267    -3.000534     0.009822
  H     -4.530989    -4.661204    -0.167602
  H     -1.887667     1.293564     1.529095
  H      0.806882     1.402745     1.630563
  H      0.544255    -4.642156     0.702565
  O      2.961813    -4.843431     0.619811
  H      3.808523    -5.070326     1.017833
  C      7.263319     0.526760    -0.217596
  N      8.392446     0.742424    -0.271726
  N      1.805364     5.124515    -0.226143
  H      2.668484     5.528792    -0.554193
  H      1.367773     5.694774     0.485868
  O     -3.125897     4.916032    -0.245363
  H     -2.470735     5.400333     0.267776
  C     -7.262547    -0.539374     0.046082
  N     -8.391898    -0.760614     0.050239
  N     -1.825986    -5.155699     0.044011
  H     -1.309852    -5.683252    -0.647616
  H     -2.705843    -5.587851     0.277418
  H     -0.559855     4.534616    -0.770948
64
id_28_30_maxcontrast_2_NH_Se_COH_CCN_CNOO SCF Done: -6920.88257217 A.U.
  C      1.042191     3.123771     0.351868
  C      0.486016     2.070940     1.073339
  C     -0.907115     2.179004     0.984860
  C     -1.192065     3.297670     0.219541
  C     -2.427126     3.964624    -0.082837
  C     -3.672964     3.396262    -0.100590
  C     -4.922010     4.106180    -0.218280
  C     -5.896101     3.168445    -0.134522
  C     -5.210780     1.905322     0.016687
  C     -5.831430     0.595837     0.102951
  C     -5.143572    -0.574192     0.085038
  C     -5.729803    -1.889896     0.150229
  C     -4.894232    -2.934739     0.049975
  C     -3.487956    -2.609229    -0.093219
  C     -2.442260    -3.470849    -0.150402
  C     -1.042255    -3.123795    -0.352006
  C     -0.486059    -2.070690    -1.073088
  C      0.907017    -2.178703    -0.984500
  C      1.191993    -3.297717    -0.219606
  C      2.427005    -3.964468     0.083089
  C      3.672894    -3.396197     0.100640
  C      4.921903    -4.106100     0.218416
  C      5.896051    -3.168399     0.134713
  C      5.210770    -1.905309    -0.016928
  C      5.831515    -0.595866    -0.103370
  C      5.143686     0.574175    -0.085137
  C      5.729868     1.889881    -0.150431
  C      4.894259     2.934695    -0.050056
  C      3.487992     2.609214     0.093532
  C      2.442220     3.470822     0.150437
  N      0.009077     3.859694    -0.147114
  N     -3.902956     2.038468     0.037537
  Se    -3.259789    -0.697759    -0.084137
  N     -0.009171    -3.859917     0.146687
  N      3.902951    -2.038379    -0.037611
  Se     3.259941     0.697675     0.084352
  H      1.030800     1.344811     1.652540
  H     -1.644472     1.553101     1.456996
  H     -5.028384     5.173117    -0.330849
  H     -6.965143     3.309971    -0.175020
  H     -6.800089    -2.001889     0.268547
  H     -5.234893    -3.957143     0.060494
  H      5.028243    -5.173037     0.331040
  H      6.965083    -3.309969     0.175225
  H      6.800158     2.001920    -0.268652
  H      5.234817     3.957137    -0.060378
  H      1.644395    -1.552668    -1.456419
  H     -1.030770    -1.344369    -1.652134
  H      0.166420     4.611089    -0.803410
  O     -2.356197     5.278015    -0.382369
  H     -1.569942     5.670597     0.013174
  C     -7.258606     0.549445     0.188657
  N     -8.405251     0.516080     0.258287
  N     -2.712739    -4.911149     0.014225
  O     -1.925337    -5.551491     0.701451
  O     -3.683451    -5.397625    -0.520035
  O      2.356027    -5.277711     0.383486
  H      1.570184    -5.670669    -0.012516
  C      7.258678    -0.549568    -0.189387
  N      8.405321    -0.516283    -0.259110
  N      2.712645     4.911062    -0.014390
  O      1.925450     5.551244    -0.702019
  O      3.683184     5.397781     0.519959
  H     -0.166450    -4.611295     0.803011
68
id_28_30_maxcontrast_2_O_NH_CCHHH_CCN_CNHH SCF Done: -1897.92908961 A.U.
  C     -1.044364    -2.732504    -0.245908
  C     -0.653404    -1.536698    -0.779520
  C      0.761883    -1.529180    -0.768816
  C      1.168424    -2.724476    -0.237225
  C      2.426734    -3.397475    -0.011208
  C      3.625320    -2.756537     0.006494
  C      4.925251    -3.433705     0.106724
  C      5.862751    -2.483818     0.066885
  C      5.147163    -1.205829    -0.028323
  C      5.822612     0.041317    -0.033855
  C      5.178322     1.283262    -0.010776
  C      5.785856     2.581877    -0.000791
  C      4.790196     3.502260     0.009265
  C      3.532538     2.824684     0.014691
  C      2.293553     3.418428     0.019975
  C      1.044374     2.732468     0.246173
  C      0.653476     1.536387     0.779234
  C     -0.761809     1.528863     0.768680
  C     -1.168419     2.724447     0.237779
  C     -2.426738     3.397542     0.012141
  C     -3.625324     2.756604    -0.005891
  C     -4.925247     3.433792    -0.106169
  C     -5.862740     2.483876    -0.066915
  C     -5.147152     1.205870     0.028143
  C     -5.822591    -0.041282     0.033221
  C     -5.178302    -1.283228     0.010191
  C     -5.785872    -2.581830    -0.000068
  C     -4.790244    -3.502244    -0.009843
  C     -3.532560    -2.824717    -0.014896
  C     -2.293593    -3.418473    -0.019942
  O      0.063068    -3.457997     0.075400
  N      3.833040    -1.377279    -0.074463
  N      3.837842     1.458586     0.015243
  O     -0.063105     3.458129    -0.074616
  N     -3.833048     1.377325     0.074657
  N     -3.837823    -1.458592    -0.015478
  H     -1.297053    -0.761482    -1.162342
  H      1.419753    -0.761856    -1.134369
  H      5.089952    -4.496150     0.174587
  H      6.935515    -2.593962     0.107215
  H      6.849987     2.752882     0.011306
  H      4.914710     4.572894     0.060564
  H     -5.089956     4.496245    -0.173866
  H     -6.935494     2.594006    -0.107557
  H     -6.850003    -2.752811    -0.012481
  H     -4.914802    -4.572872    -0.061192
  H     -1.419637     0.761356     1.133915
  H      1.297146     0.760963     1.161595
  H      3.226368     0.647997    -0.039997
  C      2.310792    -4.884805     0.201727
  H      1.712636    -5.096521     1.091410
  H      1.808892    -5.363060    -0.643471
  H      3.277640    -5.358460     0.334121
  C      7.242432     0.050252    -0.034191
  N      8.394497     0.068082    -0.035285
  N      2.182790     4.770143    -0.158415
  H      2.896735     5.248329    -0.679215
  H      1.253435     5.148179    -0.229124
  C     -2.310794     4.884958    -0.200200
  H     -1.808488     5.362783     0.644989
  H     -1.713027     5.097058    -1.090061
  H     -3.277675     5.358749    -0.331873
  C     -7.242411    -0.050226     0.033159
  N     -8.394475    -0.068069     0.033943
  N     -2.182873    -4.770164     0.158561
  H     -1.253544    -5.148279     0.229152
  H     -2.896832    -5.248357     0.679322
  H     -3.226313    -0.648056     0.040085
68
id_28_30_maxcontrast_2_O_NH_CCN_CCHHH_CNHH SCF Done: -1897.94070836 A.U.
  C     -0.871467     2.797534     0.096886
  C     -0.444581     1.782046    -0.785110
  C      0.908325     1.673287    -0.679334
  C      1.339456     2.649748     0.263777
  C      2.593512     3.040397     0.678614
  C      3.808284     2.366231     0.284325
  C      5.103544     3.039822     0.225512
  C      5.974511     2.140296    -0.261180
  C      5.234163     0.897640    -0.447347
  C      5.747111    -0.313615    -0.796459
  C      4.992460    -1.546335    -0.726084
  C      5.437272    -2.844405    -0.956138
  C      4.406494    -3.718368    -0.593515
  C      3.339952    -2.943639    -0.162361
  C      2.064682    -3.418431     0.341236
  C      0.871479    -2.797552     0.096854
  C      0.444590    -1.782145    -0.785234
  C     -0.908312    -1.673373    -0.679461
  C     -1.339446    -2.649750     0.263741
  C     -2.593491    -3.040369     0.678610
  C     -3.808277    -2.366218     0.284315
  C     -5.103534    -3.039806     0.225567
  C     -5.974519    -2.140291    -0.261112
  C     -5.234184    -0.897644    -0.447329
  C     -5.747138     0.313613    -0.796418
  C     -4.992476     1.546322    -0.726073
  C     -5.437258     2.844394    -0.956186
  C     -4.406461     3.718346    -0.593587
  C     -3.339937     2.943607    -0.162396
  C     -2.064677     3.418422     0.341206
  O      0.253977     3.313195     0.722205
  N      3.893192     1.112174    -0.097817
  N      3.706286    -1.631880    -0.264516
  O     -0.253963    -3.313163     0.722215
  N     -3.893184    -1.112177    -0.097875
  N     -3.706306     1.631856    -0.264490
  H     -1.096283     1.234153    -1.445833
  H      1.583253     1.029288    -1.212365
  H      5.285494     4.065755     0.506861
  H      7.025642     2.294312    -0.444787
  H      6.406065    -3.122135    -1.336967
  H      4.403769    -4.793824    -0.671935
  H     -5.285476    -4.065734     0.506936
  H     -7.025663    -2.294310    -0.444652
  H     -6.406038     3.122138    -1.337034
  H     -4.403719     4.793798    -0.672058
  H     -1.583229    -1.029439    -1.212586
  H      1.096277    -1.234307    -1.446019
  H      3.221135    -0.790635     0.048840
  C      2.697251     4.218121     1.465442
  N      2.785239     5.176111     2.098741
  C      7.183535    -0.465535    -1.212657
  H      7.739456    -1.064146    -0.486569
  H      7.245754    -0.981462    -2.173701
  H      7.682580     0.492925    -1.319774
  N      2.089550    -4.581863     1.039602
  H      2.941812    -4.850457     1.500964
  H      1.221799    -4.935342     1.412414
  C     -2.697240    -4.218034     1.465525
  N     -2.785248    -5.175982     2.098887
  C     -7.183574     0.465532    -1.212579
  H     -7.682629    -0.492929    -1.319650
  H     -7.739466     1.064171    -0.486494
  H     -7.245819     0.981427    -2.173639
  N     -2.089570     4.581881     1.039528
  H     -2.941831     4.850515     1.500865
  H     -1.221819     4.935445     1.412259
  H     -3.221159     0.790596     0.048838
66
id_28_30_maxcontrast_2_O_NH_CCN_CCN_CCHHH SCF Done: -1971.65900368 A.U.
  C      1.045209    -2.910694     0.247158
  C      0.670072    -1.611535     0.718050
  C     -0.682714    -1.530681     0.717119
  C     -1.181459    -2.788707     0.248263
  C     -2.443324    -3.298136     0.057254
  C     -3.682997    -2.568752     0.115958
  C     -4.972005    -3.270659     0.116799
  C     -5.915347    -2.321324     0.134542
  C     -5.207190    -1.046685     0.121777
  C     -5.811866     0.172997     0.036121
  C     -5.168978     1.454399    -0.053320
  C     -5.761385     2.708660    -0.136529
  C     -4.733808     3.647961    -0.151524
  C     -3.519409     2.965615    -0.090567
  C     -2.212661     3.566830    -0.032113
  C     -1.045195     2.910625    -0.246973
  C     -0.670074     1.611465    -0.717875
  C      0.682712     1.530638    -0.717000
  C      1.181457     2.788670    -0.248168
  C      2.443319     3.298143    -0.057284
  C      3.682993     2.568774    -0.116017
  C      4.971990     3.270669    -0.116934
  C      5.915334     2.321328    -0.134672
  C      5.207183     1.046702    -0.121884
  C      5.811850    -0.172993    -0.036241
  C      5.168965    -1.454371     0.053283
  C      5.761373    -2.708625     0.136751
  C      4.733812    -3.647924     0.151759
  C      3.519405    -2.965586     0.090691
  C      2.212690    -3.566854     0.032206
  O     -0.134673    -3.594975     0.001326
  N     -3.829549    -1.258148     0.130595
  N     -3.814718     1.625363    -0.041178
  O      0.134668     3.594924    -0.001176
  N      3.829539     1.258163    -0.130621
  N      3.814708    -1.625349     0.041073
  H      1.353973    -0.852734     1.064992
  H     -1.306329    -0.719883     1.049306
  H     -5.096398    -4.342002     0.105450
  H     -6.987829    -2.438478     0.139549
  H     -6.822317     2.895645    -0.173811
  H     -4.846871     4.717268    -0.210632
  H      5.096398     4.342012    -0.105636
  H      6.987814     2.438498    -0.139713
  H      6.822308    -2.895582     0.174101
  H      4.846848    -4.717231     0.210960
  H      1.306325     0.719845    -1.049203
  H     -1.353976     0.852643    -1.064770
  H     -3.200451     0.828363     0.079321
  C     -2.524000    -4.686725    -0.260859
  N     -2.599774    -5.806161    -0.512819
  C     -7.243662     0.209641     0.016093
  N     -8.391096     0.257404     0.000849
  C     -2.174679     5.031924     0.311783
  H     -2.693015     5.216173     1.254184
  H     -1.156642     5.399143     0.391690
  H     -2.685301     5.609188    -0.462767
  C      2.523988     4.686758     0.260721
  N      2.599771     5.806212     0.512597
  C      7.243649    -0.209635    -0.016293
  N      8.391084    -0.257386    -0.001103
  C      2.174766    -5.031951    -0.311713
  H      2.685327    -5.609216     0.462885
  H      1.156739    -5.399191    -0.391667
  H      2.693152    -5.216195    -1.254073
  H      3.200440    -0.828323    -0.079277
62
id_28_30_maxcontrast_2_O_NH_CCN_CCN_CCN SCF Done: -2077.48032651 A.U.
  C     -1.080347    -2.853501    -0.316116
  C     -0.649416    -1.564616    -0.783274
  C      0.701268    -1.553197    -0.769614
  C      1.139585    -2.836077    -0.291485
  C      2.366522    -3.384966    -0.075119
  C      3.641559    -2.694532    -0.136696
  C      4.903708    -3.428142    -0.172576
  C      5.873474    -2.499981    -0.177023
  C      5.201092    -1.213270    -0.124906
  C      5.828685    -0.003377    -0.021917
  C      5.213873     1.282333     0.091318
  C      5.824957     2.529639     0.170893
  C      4.814164     3.484915     0.205526
  C      3.594083     2.813867     0.157479
  C      2.290639     3.433960     0.108289
  C      1.080340     2.853516     0.316421
  C      0.649375     1.564585     0.783403
  C     -0.701300     1.553151     0.769614
  C     -1.139598     2.836059     0.291539
  C     -2.366514     3.384951     0.075094
  C     -3.641539     2.694525     0.136410
  C     -4.903709     3.428167     0.172015
  C     -5.873486     2.500009     0.176357
  C     -5.201098     1.213277     0.124464
  C     -5.828716     0.003387     0.021554
  C     -5.213905    -1.282369    -0.091418
  C     -5.824983    -2.529688    -0.170591
  C     -4.814172    -3.484981    -0.204819
  C     -3.594112    -2.813903    -0.157066
  C     -2.290637    -3.433956    -0.107918
  O      0.040127    -3.596519    -0.060528
  N      3.817053    -1.390101    -0.118160
  N      3.857491     1.474804     0.097925
  O     -0.040123     3.596554     0.060784
  N     -3.817061     1.390094     0.117925
  N     -3.857519    -1.474818    -0.098051
  H     -1.299410    -0.779218    -1.135449
  H      1.368899    -0.774729    -1.095515
  H      5.001702    -4.502019    -0.189948
  H      6.942155    -2.646396    -0.198318
  H      6.888952     2.702029     0.190351
  H      4.927514     4.555450     0.256159
  H     -5.001681     4.502047     0.189282
  H     -6.942173     2.646401     0.197441
  H     -6.888971    -2.702127    -0.189998
  H     -4.927547    -4.555530    -0.255098
  H     -1.368921     0.774636     1.095423
  H      1.299337     0.779181     1.135636
  H      3.228540     0.686883    -0.007509
  C      2.413250    -4.769420     0.272702
  N      2.492673    -5.881820     0.548321
  C      7.262163     0.004349    -0.018273
  N      8.409994     0.025141    -0.015443
  C      2.298189     4.825414    -0.224110
  N      2.349943     5.943074    -0.481027
  C     -2.413152     4.769458    -0.272585
  N     -2.492483     5.881897    -0.548077
  C     -7.262192    -0.004329     0.017774
  N     -8.410024    -0.025126     0.014854
  C     -2.298178    -4.825391     0.224551
  N     -2.349937    -5.943033     0.481539
  H     -3.228593    -0.686892     0.007464
60
id_28_30_maxcontrast_2_O_NH_CCN_CCN_CF SCF Done: -2091.53714358 A.U.
  C      0.863560    -2.851739     0.302145
  C      0.493317    -1.562816     0.773593
  C     -0.862706    -1.492240     0.750620
  C     -1.344002    -2.748053     0.265766
  C     -2.609308    -3.246787     0.045369
  C     -3.823319    -2.483078     0.081878
  C     -5.140763    -3.136414     0.054789
  C     -6.047835    -2.153990     0.078203
  C     -5.291996    -0.903758     0.093299
  C     -5.842387     0.342269     0.036913
  C     -5.120312     1.587359    -0.024457
  C     -5.622729     2.885330    -0.034057
  C     -4.532643     3.750058    -0.066066
  C     -3.378249     2.971094    -0.086813
  C     -2.047903     3.474586    -0.078049
  C     -0.863530     2.851718    -0.302346
  C     -0.493268     1.562666    -0.773429
  C      0.862753     1.492096    -0.750321
  C      1.344007     2.748034    -0.265758
  C      2.609320     3.246802    -0.045367
  C      3.823315     2.483090    -0.081577
  C      5.140732     3.136410    -0.054031
  C      6.047827     2.153999    -0.077269
  C      5.292009     0.903761    -0.092723
  C      5.842403    -0.342283    -0.036525
  C      5.120328    -1.587381     0.024351
  C      5.622735    -2.885370     0.033323
  C      4.532655    -3.750101     0.065002
  C      3.378261    -2.971150     0.086296
  C      2.047899    -3.474575     0.077548
  O     -0.290650    -3.552896     0.032091
  N     -3.925166    -1.166992     0.110066
  N     -3.760635     1.653518    -0.067157
  O      0.290649     3.552941    -0.032366
  N      3.925184     1.166992    -0.109890
  N      3.760665    -1.653559     0.067301
  H      1.172703    -0.803300     1.127409
  H     -1.497630    -0.688925     1.078909
  H     -5.303217    -4.202408     0.027145
  H     -7.124036    -2.230550     0.072156
  H     -6.667622     3.148988    -0.012229
  H     -4.549097     4.827039    -0.075904
  H      5.303207     4.202398    -0.026259
  H      7.124021     2.230608    -0.070773
  H      6.667639    -3.148974     0.011382
  H      4.549060    -4.827089     0.074337
  H      1.497744     0.688732    -1.078347
  H     -1.172641     0.803076    -1.127107
  H     -3.208821     0.801558    -0.015999
  C     -2.719940    -4.632174    -0.273395
  N     -2.839331    -5.747077    -0.527244
  C     -7.268279     0.455963     0.024868
  N     -8.411615     0.566149     0.017278
  F     -1.979784     4.770851     0.221713
  C      2.719899     4.632270     0.273055
  N      2.839226     5.747240     0.526633
  C      7.268295    -0.455941    -0.024139
  N      8.411632    -0.566083    -0.016273
  F      1.979705    -4.770756    -0.222585
  H      3.208827    -0.801615     0.016165
60
id_28_30_maxcontrast_2_O_NH_CCN_CCN_CH SCF Done: -1893.05488282 A.U.
  C     -0.712842    -2.888727    -0.283356
  C     -0.380579    -1.576851    -0.751477
  C      0.965979    -1.453924    -0.739060
  C      1.502395    -2.695511    -0.257162
  C      2.784559    -3.124313    -0.028718
  C      3.964990    -2.295776    -0.066736
  C      5.312735    -2.873083    -0.049390
  C      6.163897    -1.838171    -0.070574
  C      5.340353    -0.635878    -0.079328
  C      5.814067     0.643606    -0.034028
  C      5.029270     1.845108     0.018136
  C      5.460876     3.167996    -0.018196
  C      4.323592     3.970345    -0.002463
  C      3.207098     3.136358     0.061370
  C      1.850184     3.572829     0.052685
  C      0.712830     2.888668     0.283880
  C      0.380580     1.576577     0.751446
  C     -0.965972     1.453669     0.739036
  C     -1.502402     2.695477     0.257718
  C     -2.784569     3.124358     0.029421
  C     -3.965005     2.295789     0.066841
  C     -5.312728     2.873083     0.048854
  C     -6.163906     1.838161     0.069506
  C     -5.340357     0.635882     0.078570
  C     -5.814055    -0.643610     0.033131
  C     -5.029261    -1.845109    -0.018546
  C     -5.460888    -3.167997     0.018128
  C     -4.323625    -3.970354     0.002927
  C     -3.207095    -3.136408    -0.060999
  C     -1.850189    -3.572833    -0.051944
  O      0.482403    -3.544346    -0.033524
  N      3.989602    -0.978468    -0.087051
  N      3.665078     1.845261     0.080389
  O     -0.482419     3.544417     0.034459
  N     -3.989613     0.978471     0.087035
  N     -3.665065    -1.845306    -0.080607
  H     -1.091274    -0.842633    -1.096914
  H      1.570931    -0.625959    -1.063870
  H      5.537135    -3.927963    -0.028564
  H      7.242719    -1.855064    -0.069535
  H      6.489917     3.485997    -0.063097
  H      4.285814     5.047833    -0.027491
  H     -5.537162     3.927956     0.028026
  H     -7.242725     1.855094     0.067828
  H     -6.489957    -3.485932     0.062843
  H     -4.285832    -5.047834     0.028313
  H     -1.570955     0.625597     1.063502
  H      1.091287     0.842186     1.096486
  H      3.154507     0.968653     0.057215
  C      2.964529    -4.498908     0.306168
  N      3.135026    -5.604145     0.572540
  C      7.233072     0.836174    -0.035156
  N      8.368680     1.007292    -0.038428
  H      1.711584     4.615498    -0.209807
  C     -2.964509     4.499112    -0.304870
  N     -3.134975     5.604478    -0.570725
  C     -7.233065    -0.836142     0.033655
  N     -8.368679    -1.007225     0.036420
  H     -1.711539    -4.615382     0.211002
  H     -3.154456    -0.968725    -0.057264
64
id_28_30_maxcontrast_2_O_NH_CCN_CCN_CNHH SCF Done: -2003.78801162 A.U.
  C     -1.052622     2.740506     0.246279
  C     -0.718989     1.522385     0.797935
  C      0.678541     1.449875     0.823612
  C      1.153173     2.641794     0.299777
  C      2.437475     3.227349     0.102483
  C      3.653278     2.551602     0.097592
  C      4.936664     3.276848    -0.001650
  C      5.895168     2.351609     0.011771
  C      5.208597     1.052463     0.085558
  C      5.862420    -0.155889     0.031113
  C      5.207739    -1.435272    -0.004191
  C      5.784328    -2.712062    -0.079452
  C      4.749709    -3.627601    -0.077606
  C      3.540409    -2.921489    -0.007839
  C      2.238117    -3.466168     0.022386
  C      1.052626    -2.740427    -0.246298
  C      0.718832    -1.522331    -0.797910
  C     -0.678701    -1.449887    -0.823394
  C     -1.153202    -2.641827    -0.299461
  C     -2.437467    -3.227348    -0.101831
  C     -3.653286    -2.551622    -0.097083
  C     -4.936665    -3.276839     0.002335
  C     -5.895175    -2.351609    -0.011364
  C     -5.208601    -1.052478    -0.085440
  C     -5.862428     0.155894    -0.031277
  C     -5.207721     1.435258     0.003780
  C     -5.784315     2.712097     0.078540
  C     -4.749702     3.627611     0.076569
  C     -3.540375     2.921457     0.007175
  C     -2.238081     3.466135    -0.022841
  O      0.103820     3.416014    -0.044174
  N      3.853365     1.220749     0.156857
  N      3.864236    -1.576794     0.024061
  O     -0.103789    -3.416015     0.044311
  N     -3.853375    -1.220774    -0.156621
  N     -3.864222     1.576765    -0.024279
  H     -1.405969     0.776319     1.164903
  H      1.291489     0.657306     1.212791
  H      5.035909     4.349483    -0.062450
  H      6.964659     2.484718    -0.040906
  H      6.841534    -2.911634    -0.140172
  H      4.849145    -4.697941    -0.171856
  H     -5.035900    -4.349460     0.063400
  H     -6.964670    -2.484707     0.041266
  H     -6.841539     2.911638     0.139077
  H     -4.849035     4.697989     0.170497
  H     -1.291720    -0.657359    -1.212537
  H      1.405704    -0.776183    -1.164922
  H      3.275777    -0.750194     0.132640
  C      2.432847     4.632363    -0.129969
  N      2.395078     5.767669    -0.317841
  C      7.285064    -0.176844    -0.029730
  N      8.433781    -0.218723    -0.077556
  N      2.087102    -4.764760     0.318253
  H      2.848019    -5.294436     0.706109
  H      1.165807    -5.175748     0.309974
  C     -2.432803    -4.632300     0.131015
  N     -2.395009    -5.767549     0.319224
  C     -7.285072     0.176856     0.029464
  N     -8.433794     0.218723     0.077197
  N     -2.087014     4.764659    -0.319042
  H     -2.847736     5.294075    -0.707613
  H     -1.165702     5.175592    -0.310701
  H     -3.275762     0.750143    -0.132661
64
id_28_30_maxcontrast_2_O_NH_CCN_CCN_CNOO SCF Done: -2302.00764335 A.U.
  C     -1.303641    -2.702767    -0.362449
  C     -0.746004    -1.473017    -0.855575
  C      0.598133    -1.594306    -0.827974
  C      0.905369    -2.908310    -0.328823
  C      2.073508    -3.575342    -0.111447
  C      3.405415    -3.007105    -0.172972
  C      4.598139    -3.853219    -0.211623
  C      5.647736    -3.018141    -0.209505
  C      5.094700    -1.673949    -0.147646
  C      5.824549    -0.527437    -0.020839
  C      5.313204     0.804509     0.115941
  C      6.017372     1.996956     0.243401
  C      5.084455     3.028496     0.300032
  C      3.817538     2.454616     0.209074
  C      2.559527     3.137840     0.148041
  C      1.303570     2.702643     0.362711
  C      0.745901     1.472653     0.855120
  C     -0.598240     1.593936     0.827476
  C     -0.905438     2.908182     0.328974
  C     -2.073547     3.575297     0.111643
  C     -3.405477     3.007036     0.172614
  C     -4.598196     3.853185     0.210754
  C     -5.647818     3.018139     0.208185
  C     -5.094798     1.673933     0.146621
  C     -5.824634     0.527417     0.019706
  C     -5.313252    -0.804551    -0.116614
  C     -6.017384    -1.997031    -0.243937
  C     -5.084447    -3.028601    -0.299896
  C     -3.817583    -2.454702    -0.208660
  C     -2.559541    -3.137810    -0.147181
  O     -0.261917    -3.552529    -0.087301
  N      3.699905    -1.725234    -0.147301
  N      3.978717     1.099957     0.108710
  O      0.261860     3.552569     0.087927
  N     -3.700001     1.725175     0.146857
  N     -3.978774    -1.099998    -0.108814
  H     -1.316145    -0.632502    -1.219398
  H      1.341057    -0.889391    -1.158300
  H      4.597103    -4.931529    -0.234563
  H      6.698863    -3.260544    -0.229834
  H      7.090858     2.085769     0.286767
  H      5.282354     4.081243     0.411417
  H     -4.597143     4.931495     0.233702
  H     -6.698946     3.260572     0.228064
  H     -7.090853    -2.085843    -0.287750
  H     -5.282276    -4.081403    -0.410939
  H     -1.341191     0.888872     1.157410
  H      1.316008     0.631930     1.218526
  H      3.290841     0.365674    -0.022163
  C      1.986350    -4.957034     0.238076
  N      1.955759    -6.072442     0.511574
  C      7.252802    -0.639486    -0.007404
  N      8.398437    -0.713915     0.003349
  N      2.681560     4.555194    -0.277332
  O      2.369911     4.810864    -1.414014
  O      3.110703     5.327912     0.550888
  C     -1.986286     4.957130    -0.237302
  N     -1.955594     6.072648    -0.510337
  C     -7.252873     0.639506     0.005704
  N     -8.398501     0.713972    -0.005497
  N     -2.681392    -4.554899     0.279072
  O     -2.369973    -4.809760     1.415999
  O     -3.109969    -5.328284    -0.548811
  H     -3.290928    -0.365716     0.022224
62
id_28_30_maxcontrast_2_O_NH_CCN_CCN_COH SCF Done: -2043.52108551 A.U.
  C      0.960117    -2.710572     0.277591
  C      0.618132    -1.498861     0.811339
  C     -0.792801    -1.444107     0.822731
  C     -1.242129    -2.629919     0.301170
  C     -2.535302    -3.221882     0.075219
  C     -3.724694    -2.538194     0.019230
  C     -5.028378    -3.217666    -0.099613
  C     -5.954372    -2.259356    -0.084024
  C     -5.222903    -0.982537     0.011443
  C     -5.851772     0.262994     0.010635
  C     -5.151721     1.494654     0.015879
  C     -5.690008     2.816397     0.073447
  C     -4.643295     3.685678     0.085584
  C     -3.435944     2.932782     0.013670
  C     -2.165045     3.443603    -0.029473
  C     -0.960139     2.710541    -0.277353
  C     -0.618151     1.498474    -0.810306
  C      0.792748     1.443727    -0.821721
  C      1.242091     2.629832    -0.300822
  C      2.535287     3.221889    -0.075296
  C      3.724693     2.538259    -0.019483
  C      5.028413     3.217749     0.098909
  C      5.954399     2.259427     0.083231
  C      5.222904     0.982600    -0.011780
  C      5.851786    -0.262951    -0.010903
  C      5.151724    -1.494594    -0.015814
  C      5.690040    -2.816357    -0.073249
  C      4.643355    -3.685655    -0.085087
  C      3.435968    -2.932788    -0.013135
  C      2.165082    -3.443611     0.029733
  O     -0.177442    -3.404260    -0.022406
  N     -3.893749    -1.182732     0.075946
  N     -3.810136     1.590158    -0.031491
  O      0.177440     3.404355     0.022349
  N      3.893754     1.182769    -0.076000
  N      3.810157    -1.590139     0.031812
  H      1.292599    -0.743765     1.181128
  H     -1.419266    -0.655138     1.197715
  H     -5.164162    -4.285983    -0.166312
  H     -7.027611    -2.354793    -0.142600
  H     -6.743056     3.044029     0.107143
  H     -4.678964     4.762399     0.121930
  H      5.164250     4.286075     0.165341
  H      7.027652     2.354889     0.141476
  H      6.743098    -3.043927    -0.107070
  H      4.679019    -4.762385    -0.121245
  H      1.419213     0.654556    -1.196270
  H     -1.292642     0.743196    -1.179686
  H     -3.249235     0.738415    -0.001062
  C     -2.539636    -4.637554    -0.096938
  N     -2.512447    -5.779092    -0.235811
  C     -7.272827     0.326361    -0.006629
  N     -8.421576     0.391995    -0.019495
  O     -2.040121     4.757172     0.180294
  H     -1.110641     5.018878     0.120390
  C      2.539576     4.637612     0.096545
  N      2.512309     5.779175     0.235182
  C      7.272840    -0.326290     0.006143
  N      8.421593    -0.391885     0.018858
  O      2.040168    -4.757148    -0.180215
  H      1.110646    -5.018795    -0.120700
  H      3.249193    -0.738450     0.001404
62
id_28_30_maxcontrast_2_O_NH_CCN_CF_CNHH SCF Done: -2017.83495418 A.U.
  C      0.866651    -2.902634     0.059442
  C      0.456979    -1.832296    -0.769189
  C     -0.893496    -1.715143    -0.668396
  C     -1.344989    -2.739969     0.215746
  C     -2.604517    -3.130741     0.604424
  C     -3.808137    -2.412650     0.247994
  C     -5.124467    -3.044727     0.185379
  C     -5.982837    -2.099673    -0.240900
  C     -5.196634    -0.892179    -0.393197
  C     -5.662524     0.341040    -0.686990
  C     -4.966305     1.591495    -0.646842
  C     -5.460117     2.864606    -0.883370
  C     -4.435936     3.767273    -0.571195
  C     -3.335892     3.028346    -0.159852
  C     -2.053693     3.534361     0.295813
  C     -0.866642     2.902817     0.059049
  C     -0.457043     1.832063    -0.769070
  C      0.893431     1.714806    -0.668197
  C      1.344999     2.739941     0.215562
  C      2.604535     3.130764     0.604213
  C      3.808172     2.412654     0.247997
  C      5.124559     3.044660     0.185598
  C      5.982941     2.099590    -0.240599
  C      5.196659     0.892145    -0.393096
  C      5.662543    -0.341054    -0.686969
  C      4.966276    -1.591480    -0.646988
  C      5.460095    -2.864586    -0.883497
  C      4.435903    -3.767260    -0.571353
  C      3.335870    -3.028353    -0.159950
  C      2.053698    -3.534363     0.295819
  O     -0.269678    -3.442187     0.642267
  N     -3.857695    -1.140940    -0.084413
  N     -3.670604     1.705373    -0.224341
  O      0.269765     3.442454     0.641723
  N      3.857726     1.140947    -0.084483
  N      3.670560    -1.705366    -0.224514
  H      1.117875    -1.253842    -1.393928
  H     -1.556699    -1.033654    -1.168265
  H     -5.331074    -4.076254     0.426283
  H     -7.043197    -2.185605    -0.417862
  H     -6.452215     3.092662    -1.235604
  H     -4.462197     4.840640    -0.669147
  H      5.331174     4.076152     0.426641
  H      7.043329     2.185455    -0.417424
  H      6.452191    -3.092639    -1.235745
  H      4.462205    -4.840617    -0.669408
  H      1.556538     1.033007    -1.167776
  H     -1.117909     1.253333    -1.393597
  H     -3.150554     0.890795     0.094200
  C     -2.730002    -4.340447     1.338651
  N     -2.835339    -5.323523     1.928830
  F     -6.961140     0.472198    -0.996602
  N     -2.072806     4.730195     0.940994
  H     -2.912035     5.003589     1.423591
  H     -1.199078     5.096590     1.286730
  C      2.729935     4.340672     1.338127
  N      2.835181     5.323868     1.928122
  F      6.961204    -0.472243    -0.996425
  N      2.072776    -4.730292     0.940833
  H      2.912046    -5.003814     1.423296
  H      1.199079    -5.096533     1.286830
  H      3.150579    -0.890889     0.094333
62
id_28_30_maxcontrast_2_O_NH_CCN_CH_CNHH SCF Done: -1819.34021488 A.U.
  C     -1.021863    -2.850427    -0.066780
  C     -0.660394    -1.634706    -0.668032
  C      0.709626    -1.556384    -0.668964
  C      1.199481    -2.748948    -0.082441
  C      2.466028    -3.264706     0.156497
  C      3.698574    -2.544129     0.050181
  C      4.995208    -3.232504     0.143116
  C      5.931890    -2.281375     0.049083
  C      5.222024    -1.012236    -0.072949
  C      5.824648     0.197289    -0.067837
  C      5.178568     1.474074    -0.073331
  C      5.749043     2.741086    -0.008218
  C      4.708455     3.670334    -0.046000
  C      3.513545     2.963190    -0.133774
  C      2.189327     3.517512    -0.241660
  C      1.021863     2.850427     0.066780
  C      0.660394     1.634706     0.668032
  C     -0.709626     1.556384     0.668964
  C     -1.199481     2.748948     0.082441
  C     -2.466028     3.264706    -0.156497
  C     -3.698574     2.544129    -0.050181
  C     -4.995208     3.232504    -0.143116
  C     -5.931890     2.281375    -0.049083
  C     -5.222024     1.012236     0.072949
  C     -5.824648    -0.197289     0.067837
  C     -5.178568    -1.474074     0.073331
  C     -5.749043    -2.741086     0.008218
  C     -4.708455    -3.670334     0.046000
  C     -3.513545    -2.963190     0.133774
  C     -2.189327    -3.517512     0.241660
  N      3.842696    -1.240147    -0.092405
  N     -3.842696     1.240147     0.092405
  H     -1.342979    -0.904845    -1.075293
  H      1.331408    -0.777616    -1.071375
  H      5.123410    -4.297053     0.263468
  H      7.005572    -2.392810     0.077904
  H      6.804459     2.947163     0.070224
  H      4.797445     4.742405     0.030019
  H     -5.123410     4.297053    -0.263468
  H     -7.005572     2.392810    -0.077904
  H     -6.804459    -2.947163    -0.070224
  H     -4.797445    -4.742405    -0.030019
  H     -1.331408     0.777616     1.071375
  H      1.342979     0.904845     1.075293
  C     -2.521638     4.619872    -0.584684
  N     -2.555936     5.718587    -0.928724
  C      2.521638    -4.619872     0.584684
  N      2.555936    -5.718587     0.928724
  N     -3.825992    -1.628734     0.139886
  N      3.825992     1.628734    -0.139886
  O     -0.144735     3.516730    -0.262619
  O      0.144735    -3.516730     0.262619
  H     -3.225069    -0.812874     0.224077
  H      3.225069     0.812874    -0.224077
  H      6.906575     0.221037    -0.023184
  H     -6.906575    -0.221037     0.023184
  N      2.101612     4.799224    -0.667442
  H      1.186934     5.209302    -0.777288
  H      2.860222     5.194215    -1.195199
  N     -2.101612    -4.799224     0.667442
  H     -2.860222    -5.194215     1.195199
  H     -1.186934    -5.209302     0.777288
66
id_28_30_maxcontrast_2_O_NH_CCN_CNHH_CNHH SCF Done: -1930.05267326 A.U.
  C     -0.895729     2.796775     0.128291
  C     -0.458089     1.803576    -0.791402
  C      0.888328     1.706129    -0.695919
  C      1.322503     2.658329     0.284452
  C      2.566780     3.020342     0.713140
  C      3.798798     2.374412     0.275903
  C      5.071819     3.046889     0.214390
  C      5.956464     2.140301    -0.273626
  C      5.218585     0.925973    -0.479558
  C      5.729603    -0.299715    -0.861452
  C      4.985822    -1.540463    -0.788516
  C      5.394876    -2.830178    -1.100126
  C      4.374632    -3.702742    -0.701505
  C      3.351372    -2.928621    -0.175242
  C      2.087469    -3.395989     0.379159
  C      0.895692    -2.797073     0.127769
  C      0.458025    -1.803986    -0.792047
  C     -0.888376    -1.706423    -0.696437
  C     -1.322514    -2.658541     0.284034
  C     -2.566767    -3.020351     0.712937
  C     -3.798817    -2.374344     0.275837
  C     -5.071871    -3.046784     0.214602
  C     -5.956613    -2.140150    -0.273163
  C     -5.218725    -0.925868    -0.479259
  C     -5.729741     0.299850    -0.861057
  C     -4.985776     1.540480    -0.788426
  C     -5.394354     2.830080    -1.101126
  C     -4.374067     3.702653    -0.702642
  C     -3.351269     2.928648    -0.175313
  C     -2.087450     3.395944     0.379387
  O      0.227113     3.299776     0.768653
  N      3.887652     1.119741    -0.124496
  N      3.735390    -1.624624    -0.240256
  O     -0.227132    -3.300027     0.768188
  N     -3.887707    -1.119662    -0.124534
  N     -3.735621     1.624717    -0.239532
  H     -1.108370     1.265478    -1.461953
  H      1.566082     1.080167    -1.247812
  H      5.258322     4.068977     0.506017
  H      7.012405     2.303212    -0.434585
  H      6.316426    -3.112870    -1.584007
  H      4.346412    -4.774199    -0.815389
  H     -5.258331    -4.068873     0.506255
  H     -7.012627    -2.302957    -0.433740
  H     -6.315593     3.112587    -1.585706
  H     -4.345611     4.774027    -0.817260
  H     -1.566143    -1.080435    -1.248294
  H      1.108313    -1.266002    -1.462681
  H      3.264196    -0.780218     0.091400
  C      2.672870     4.139204     1.583623
  N      2.769523     5.049752     2.281787
  N      7.004923    -0.412874    -1.324061
  H      7.587380     0.406384    -1.328661
  H      7.482298    -1.291673    -1.221517
  N      2.145342    -4.552342     1.109639
  H      2.987080    -4.728340     1.633147
  H      1.284749    -4.867759     1.531699
  C     -2.672874    -4.139032     1.583651
  N     -2.769598    -5.049427     2.282001
  N     -7.005190     0.413167    -1.323333
  H     -7.587555    -0.406150    -1.328497
  H     -7.482577     1.291913    -1.220413
  N     -2.145271     4.552356     1.109692
  H     -2.987242     4.728954     1.632605
  H     -1.284764     4.867832     1.531870
  H     -3.264458     0.780375     0.092294
62
id_28_30_maxcontrast_2_O_NH_CCN_CNOO_CF SCF Done: -2316.07325582 A.U.
  C      0.922395    -2.653491     0.325710
  C      0.552657    -1.473154     0.909768
  C     -0.860632    -1.436977     0.871871
  C     -1.262946    -2.597155     0.268018
  C     -2.541152    -3.204544    -0.027627
  C     -3.744452    -2.567536    -0.065755
  C     -5.025069    -3.257571    -0.242676
  C     -5.976461    -2.327358    -0.149394
  C     -5.275470    -1.041347     0.051391
  C     -5.893515     0.237706     0.097598
  C     -5.197938     1.445442     0.023838
  C     -5.683684     2.811642     0.080351
  C     -4.617392     3.631800     0.019526
  C     -3.426448     2.829296    -0.090130
  C     -2.171737     3.317234    -0.187853
  C     -0.924867     2.644514    -0.399959
  C     -0.555578     1.436544    -0.924758
  C      0.857514     1.399673    -0.880077
  C      1.260597     2.587087    -0.332740
  C      2.538487     3.207973    -0.065195
  C      3.740871     2.573820     0.030704
  C      5.018340     3.280645     0.159525
  C      5.973809     2.350100     0.157973
  C      5.278634     1.048478     0.065525
  C      5.894834    -0.229112     0.019761
  C      5.194793    -1.436179    -0.027505
  C      5.685440    -2.800475    -0.090426
  C      4.619821    -3.623317    -0.074692
  C      3.424444    -2.824459     0.015207
  C      2.170229    -3.317107     0.091247
  O     -0.180603    -3.339771    -0.058396
  N     -3.957834    -1.207546     0.088655
  N     -3.849272     1.501216    -0.084344
  O      0.178560     3.346641    -0.046936
  N      3.959249     1.208383    -0.013743
  N      3.844254    -1.495569     0.037432
  H      1.207797    -0.734752     1.342734
  H     -1.512395    -0.678920     1.268260
  H     -5.140562    -4.319103    -0.395696
  H     -7.042266    -2.454873    -0.209015
  H     -6.720874     3.081348     0.148252
  H     -4.616033     4.709533     0.033213
  H      5.130018     4.352043     0.216221
  H      7.037317     2.485224     0.230633
  H      6.723724    -3.067307    -0.156481
  H      4.620948    -4.700631    -0.107359
  H      1.507514     0.620981    -1.237137
  H     -1.210271     0.678704    -1.323112
  H     -3.310401     0.633865    -0.060512
  C     -2.518403    -4.612781    -0.280651
  N     -2.512306    -5.742470    -0.488179
  N     -7.336985     0.296926     0.224070
  O     -7.894509    -0.614504     0.811992
  O     -7.926961     1.253352    -0.252696
  F     -2.044739     4.642951    -0.073110
  C      2.516262     4.630051     0.092610
  N      2.509940     5.771453     0.221475
  N      7.345889    -0.309549     0.044522
  O      7.958094     0.519978     0.693899
  O      7.883300    -1.209166    -0.580421
  F      2.046214    -4.639581    -0.059695
  H      3.308331    -0.625233     0.049376
66
id_28_30_maxcontrast_2_O_NH_CCN_CNOO_CNHH SCF Done: -2228.31732148 A.U.
  C      1.084813    -2.642522     0.207857
  C      0.756328    -1.470664     0.840458
  C     -0.650675    -1.410355     0.886075
  C     -1.117604    -2.560301     0.289949
  C     -2.399147    -3.172394     0.074073
  C     -3.629001    -2.548234     0.078847
  C     -4.881203    -3.314848    -0.040252
  C     -5.877123    -2.434508     0.016297
  C     -5.243008    -1.102554     0.134652
  C     -5.909397     0.108988     0.089234
  C     -5.274119     1.390935    -0.008257
  C     -5.824089     2.693022    -0.066360
  C     -4.774789     3.578438    -0.077462
  C     -3.572615     2.848661    -0.039859
  C     -2.275805     3.377553    -0.031758
  C     -1.083025     2.637815    -0.297940
  C     -0.750057     1.433726    -0.863557
  C      0.657403     1.371875    -0.895973
  C      1.120504     2.551946    -0.359034
  C      2.399902     3.173515    -0.156707
  C      3.628976     2.549965    -0.092244
  C      4.877387     3.325326     0.014197
  C      5.874254     2.445602     0.060745
  C      5.244629     1.107317     0.014479
  C      5.909540    -0.103964     0.051472
  C      5.275230    -1.389481     0.000600
  C      5.823773    -2.693095     0.022421
  C      4.774034    -3.577506    -0.014595
  C      3.573487    -2.844937    -0.052692
  C      2.275974    -3.370471    -0.094763
  O     -0.065720    -3.301368    -0.119378
  N     -3.888798    -1.219289     0.177491
  N     -3.926920     1.508396    -0.012712
  O      0.065300     3.313918     0.000392
  N      3.892224     1.219205    -0.101374
  N      3.928718    -1.505429    -0.029590
  H      1.444827    -0.747075     1.246964
  H     -1.262349    -0.646945     1.332991
  H     -4.942173    -4.387102    -0.142364
  H     -6.935204    -2.618792    -0.026364
  H     -6.871849     2.919404    -0.123034
  H     -4.858870     4.650701    -0.165889
  H      4.936108     4.402409     0.031392
  H      6.929175     2.635124     0.137929
  H      6.871960    -2.923302     0.055722
  H      4.854988    -4.652558     0.032996
  H      1.270731     0.584662    -1.296448
  H     -1.435418     0.688754    -1.235030
  H     -3.355156     0.666234     0.097646
  C     -2.347652    -4.576466    -0.172372
  N     -2.264591    -5.706563    -0.373814
  N     -7.361442     0.105097     0.108093
  O     -7.933196    -0.765049     0.743653
  O     -7.946202     0.983771    -0.506187
  N     -2.099744     4.680713     0.233272
  H     -2.849281     5.235215     0.607955
  H     -1.173287     5.078285     0.203183
  C      2.345363     4.588906     0.012397
  N      2.260049     5.728609     0.148369
  N      7.359216    -0.110763     0.159972
  O      7.904199     0.761197     0.815037
  O      7.966783    -1.004084    -0.408818
  N      2.099656    -4.658744    -0.423534
  H      2.849706    -5.193916    -0.824626
  H      1.173767    -5.058628    -0.409962
  H      3.360702    -0.655916    -0.103420
64
id_28_30_maxcontrast_2_O_NH_CCN_COH_CNHH SCF Done: -1969.79313009 A.U.
  C      0.879065    -2.861130     0.074627
  C      0.454043    -1.845868    -0.820725
  C     -0.894360    -1.737605    -0.724680
  C     -1.336229    -2.709163     0.228350
  C     -2.586923    -3.076481     0.647945
  C     -3.804517    -2.391756     0.249642
  C     -5.103506    -3.042187     0.195737
  C     -5.975270    -2.115063    -0.255088
  C     -5.210131    -0.905522    -0.438822
  C     -5.709328     0.318805    -0.764161
  C     -4.975633     1.561614    -0.723193
  C     -5.408993     2.842442    -1.036859
  C     -4.385108     3.729938    -0.677648
  C     -3.339786     2.973882    -0.171557
  C     -2.068338     3.462254     0.341807
  C     -0.881061     2.838750     0.116905
  C     -0.458114     1.787196    -0.737862
  C      0.889177     1.680896    -0.638909
  C      1.334435     2.689348     0.274577
  C      2.586017     3.072643     0.672831
  C      3.806484     2.390679     0.271377
  C      5.094819     3.047907     0.191191
  C      5.966533     2.121632    -0.270587
  C      5.209644     0.905855    -0.436615
  C      5.696670    -0.325845    -0.785015
  C      4.973475    -1.565689    -0.717107
  C      5.441514    -2.846973    -0.965772
  C      4.420430    -3.736243    -0.612238
  C      3.344174    -2.980011    -0.167652
  C      2.069367    -3.467976     0.334606
  O     -0.250502    -3.374120     0.694244
  N     -3.869730    -1.129731    -0.118821
  N     -3.711192     1.662210    -0.213701
  O      0.249087     3.370140     0.720390
  N      3.879518     1.125272    -0.086724
  N      3.691964    -1.665081    -0.246277
  H      1.109093    -1.301064    -1.481275
  H     -1.566199    -1.095363    -1.264592
  H     -5.298013    -4.069593     0.462840
  H     -7.034487    -2.217620    -0.429016
  H     -6.345152     3.113197    -1.501214
  H     -4.371423     4.799586    -0.809700
  H      5.292202     4.076447     0.451162
  H      7.024484     2.270977    -0.437833
  H      6.418175    -3.085907    -1.351951
  H      4.429163    -4.810711    -0.699681
  H      1.557856     1.014253    -1.151879
  H     -1.114724     1.214097    -1.371879
  H     -3.222933     0.831218     0.121084
  C     -2.701894    -4.230311     1.469599
  N     -2.800527    -5.168350     2.130010
  O     -7.011983     0.392018    -1.113858
  H     -7.326835     1.295550    -1.018449
  N     -2.109149     4.653210     1.008119
  H     -2.950494     4.882321     1.510724
  H     -1.243445     4.994779     1.397628
  C      2.704762     4.247483     1.463459
  N      2.811112     5.202989     2.097101
  O      6.970350    -0.504442    -1.178897
  H      7.407769     0.347823    -1.268687
  N      2.109281    -4.633274     1.041788
  H      2.949130    -4.848016     1.552889
  H      1.241766    -4.973577     1.428043
  H      3.190985    -0.838864     0.077321
62
id_28_30_maxcontrast_2_O_NH_CF_CCN_CNHH SCF Done: -2017.82233902 A.U.
  C      1.253162    -2.698305     0.252934
  C      0.882470    -1.510202     0.816654
  C     -0.533444    -1.492377     0.832566
  C     -0.942683    -2.674400     0.283473
  C     -2.216441    -3.293049     0.044465
  C     -3.448012    -2.747624    -0.007132
  C     -4.665288    -3.545791    -0.137028
  C     -5.683124    -2.678059    -0.110910
  C     -5.087312    -1.340631     0.008544
  C     -5.856426    -0.148993     0.024479
  C     -5.290907     1.131965     0.026835
  C     -5.961832     2.400402     0.035838
  C     -5.012192     3.369516     0.045696
  C     -3.723084     2.752395     0.029636
  C     -2.501946     3.379489     0.004945
  C     -1.253203     2.698213    -0.252756
  C     -0.882621     1.509905    -0.816067
  C      0.533319     1.492091    -0.832245
  C      0.942635     2.674320    -0.283683
  C      2.216437     3.293063    -0.045050
  C      3.448016     2.747680     0.006480
  C      4.665299     3.545878     0.136078
  C      5.683141     2.678136     0.110242
  C      5.087327     1.340678    -0.008958
  C      5.856452     0.149023    -0.024555
  C      5.290900    -1.131927    -0.026615
  C      5.961838    -2.400373    -0.034886
  C      5.012187    -3.369483    -0.044551
  C      3.723080    -2.752316    -0.028958
  C      2.501938    -3.379447    -0.004518
  O      0.139199    -3.412757    -0.066984
  N     -3.760806    -1.395235     0.073238
  N     -3.962329     1.374987     0.010121
  O     -0.139179     3.412776     0.066764
  N      3.760828     1.395262    -0.073667
  N      3.962316    -1.374920    -0.010211
  H      1.538451    -0.748029     1.204144
  H     -1.180541    -0.726040     1.220923
  H     -4.696923    -4.620223    -0.219313
  H     -6.741186    -2.880826    -0.175036
  H     -7.033022     2.520397     0.022706
  H     -5.189143     4.433676     0.012930
  H      4.696934     4.620331     0.218092
  H      6.741198     2.880923     0.174339
  H      7.033033    -2.520316    -0.021446
  H      5.189020    -4.433640    -0.011213
  H      1.180309     0.725589    -1.220449
  H     -1.538630     0.747537    -1.203124
  H     -3.314183     0.592918     0.081777
  F     -2.114470    -4.629181    -0.130162
  C     -7.272629    -0.240509     0.010489
  N     -8.422841    -0.304572    -0.000365
  N     -2.397090     4.726650     0.187677
  H     -3.120324     5.211617     0.688929
  H     -1.471924     5.120002     0.237988
  F      2.114442     4.629236     0.129304
  C      7.272652     0.240527    -0.010416
  N      8.422864     0.304598     0.000515
  N      2.397324    -4.726618    -0.187296
  H      1.472230    -5.120156    -0.237421
  H      3.120517    -5.211414    -0.688775
  H      3.314173    -0.592848    -0.081794
62
id_28_30_maxcontrast_2_O_NH_CH_CCN_CNHH SCF Done: -1819.33456569 A.U.
  C     -1.396830     2.648036     0.236204
  C     -0.971125     1.467306     0.780941
  C      0.439315     1.506795     0.789093
  C      0.810611     2.716474     0.258770
  C      2.042922     3.399250     0.026895
  C      3.295862     2.884681    -0.007877
  C      4.477951     3.746788    -0.155071
  C      5.545642     2.947438    -0.119955
  C      5.023674     1.576256     0.014022
  C      5.852806     0.439528     0.024660
  C      5.355723    -0.881308     0.030631
  C      6.087014    -2.106759     0.025105
  C      5.181179    -3.125235     0.038026
  C      3.871659    -2.571196     0.041026
  C      2.672022    -3.257383     0.025618
  C      1.396935    -2.647816    -0.235435
  C      0.971227    -1.467204    -0.780323
  C     -0.439281    -1.506790    -0.788791
  C     -0.810591    -2.716369    -0.258292
  C     -2.042896    -3.399253    -0.026546
  C     -3.295880    -2.884768     0.007649
  C     -4.478056    -3.746862     0.154370
  C     -5.545728    -2.947534     0.118694
  C     -5.023692    -1.576322    -0.015028
  C     -5.852799    -0.439580    -0.025806
  C     -5.355691     0.881244    -0.031170
  C     -6.086984     2.106690    -0.024702
  C     -5.181149     3.125169    -0.036624
  C     -3.871617     2.571100    -0.040087
  C     -2.671971     3.257422    -0.024487
  O     -0.309782     3.417106    -0.069482
  N      3.690056     1.561465     0.086663
  N      4.042034    -1.186253     0.028382
  O      0.309776    -3.416937     0.070240
  N     -3.690052    -1.561537    -0.087158
  N     -4.041994     1.186192    -0.028902
  H     -1.593336     0.669542     1.152914
  H      1.117064     0.759689     1.161492
  H      4.447516     4.821861    -0.253068
  H      6.590896     3.206585    -0.190169
  H      7.162333    -2.175562    -0.000230
  H      5.410456    -4.179034    -0.006186
  H     -4.447595    -4.821926     0.252471
  H     -6.591026    -3.206642     0.188347
  H     -7.162311     2.175394     0.000651
  H     -5.410220     4.178973     0.008395
  H     -1.116927    -0.759728    -1.161481
  H      1.593345    -0.669375    -1.152326
  H      3.360105    -0.431025     0.105949
  H      1.943873     4.465529    -0.136252
  C      7.262092     0.604694    -0.007877
  N      8.407645     0.724901    -0.033225
  N      2.645419    -4.598232     0.236054
  H      3.410176    -5.044027     0.710852
  H      1.749531    -5.054250     0.270277
  H     -1.943744    -4.465483     0.136832
  C     -7.262100    -0.604718     0.006259
  N     -8.407667    -0.724903     0.031232
  N     -2.645626     4.598325    -0.234563
  H     -3.410268     5.044191    -0.709425
  H     -1.749884     5.054695    -0.267585
  H     -3.360093     0.430907    -0.106252
58
id_28_30_maxcontrast_2_O_NH_CH_CH_CCN SCF Done: -1708.61082274 A.U.
  C     -1.786280     2.566543    -0.251632
  C     -1.100675     1.392422    -0.737478
  C      0.219940     1.659720    -0.724388
  C      0.399917     3.000308    -0.233549
  C      1.468160     3.776843     0.004741
  C      2.864768     3.420728    -0.047288
  N      3.363390     2.198450    -0.070671
  C      4.746705     2.364660    -0.052485
  C      5.656194     1.349847     0.019758
  C      5.399495    -0.035524     0.082556
  C      6.302242    -1.095091     0.152526
  C      5.567822    -2.276987     0.158485
  C      4.215939    -1.934315     0.097949
  C      3.097245    -2.853538     0.027592
  C      1.786281    -2.566550     0.251654
  C      1.100667    -1.392445     0.737537
  C     -0.219944    -1.659750     0.724422
  C     -0.399918    -3.000312     0.233503
  C     -1.468167    -3.776809    -0.004865
  C     -2.864781    -3.420658     0.047166
  N     -3.363364    -2.198396     0.070595
  C     -4.746697    -2.364582     0.052401
  C     -5.656335    -1.349874    -0.019792
  C     -5.399455     0.035495    -0.082515
  C     -6.302218     1.095061    -0.152366
  C     -5.567812     2.276973    -0.158290
  C     -4.215928     1.934265    -0.097863
  C     -3.097243     2.853516    -0.027540
  C      3.903039     4.434958    -0.021415
  C      5.078037     3.771000    -0.037526
  C     -3.903033    -4.434922     0.021256
  C     -5.078015    -3.770932     0.037402
  H     -1.577232     0.492909    -1.093246
  H      1.031437     1.031555    -1.049880
  H      3.735434     5.501278     0.001998
  H      6.077980     4.178365    -0.024773
  H      7.375629    -0.995607     0.191441
  H      5.944645    -3.285867     0.199232
  H      1.577206    -0.492949     1.093378
  H     -1.031445    -1.031597     1.049931
  H     -3.735441    -5.501238    -0.002201
  H     -6.077950    -4.178329     0.024639
  H     -7.375613     0.995604    -0.191231
  H     -5.944643     3.285849    -0.198960
  C      3.423508    -4.194514    -0.337632
  N      3.720757    -5.267440    -0.622034
  C     -3.423513     4.194486     0.337695
  N     -3.720743     5.267412     0.622117
  H     -1.248128    -4.797851    -0.294868
  H      1.248081     4.797902     0.294661
  H      6.703687     1.628823     0.042987
  H     -6.703818    -1.628872    -0.043022
  N      4.134794    -0.578056     0.058635
  N     -4.134770     0.578017    -0.058610
  H      3.328123     0.026792    -0.049776
  H     -3.328111    -0.026879     0.049693
  O      0.855806    -3.521405    -0.002507
  O     -0.855798     3.521411     0.002465
56
id_28_30_maxcontrast_2_O_NH_CH_CH_CH SCF Done: -1524.16724952 A.U.
  C      1.060888     2.753230    -0.211060
  C      2.317107     3.369698     0.052764
  C      3.535529     2.777031     0.092866
  N      3.800538     1.415910    -0.038113
  C      5.115867     1.296824     0.005541
  C      5.826012     0.057777    -0.072134
  C      5.233658    -1.165221    -0.076606
  C      5.867362    -2.472019    -0.178298
  C      4.907526    -3.409837    -0.165659
  C      3.611272    -2.757443    -0.032554
  C      2.414527    -3.381796     0.039481
  C      1.143243    -2.763077     0.259630
  C      0.738735    -1.545489     0.747903
  C     -0.671039    -1.542417     0.714864
  C     -1.060888    -2.753230     0.211060
  C     -2.317107    -3.369698    -0.052765
  C     -3.535529    -2.777031    -0.092867
  N     -3.800538    -1.415909     0.038113
  C     -5.115867    -1.296824    -0.005541
  C     -5.826012    -0.057777     0.072133
  C     -5.233658     1.165221     0.076606
  C     -5.867362     2.472019     0.178298
  C     -4.907526     3.409837     0.165659
  C     -3.611272     2.757443     0.032554
  C     -2.414527     3.381796    -0.039480
  C     -1.143243     2.763078    -0.259629
  C     -0.738735     1.545489    -0.747902
  C      0.671039     1.542416    -0.714863
  C      4.789084     3.506537     0.243399
  C      5.772683     2.595053     0.168748
  C     -4.789084    -3.506537    -0.243400
  C     -5.772683    -2.595053    -0.168749
  H     -1.373664     0.757838    -1.117713
  H      1.339124     0.763159    -1.034886
  H      2.274806     4.438070     0.233294
  H      4.873830     4.576108     0.367527
  H      6.839272     2.752991     0.230428
  H      6.906061     0.095526    -0.117835
  H      6.933473    -2.618916    -0.257441
  H      5.030374    -4.480657    -0.223552
  H      2.404061    -4.456377    -0.087736
  H      1.373664    -0.757838     1.117715
  H     -1.339125    -0.763159     1.034887
  H     -2.274805    -4.438070    -0.233295
  H     -4.873830    -4.576107    -0.367528
  H     -6.839272    -2.752991    -0.230429
  H     -6.906061    -0.095526     0.117835
  H     -2.404061     4.456376     0.087737
  H     -6.933473     2.618916     0.257441
  H     -5.030374     4.480657     0.223553
  N     -3.884079     1.401085    -0.018048
  N      3.884079    -1.401085     0.018048
  O      0.050899    -3.506873    -0.051685
  O     -0.050899     3.506873     0.051685
  H     -3.240240     0.617764    -0.018386
  H      3.240239    -0.617764     0.018386
64
id_28_30_maxcontrast_2_O_NH_CNHH_CCN_CCN SCF Done: -2003.79553274 A.U.
  C      1.175209     2.651310    -0.341726
  C      0.701193     1.477755    -0.869709
  C     -0.711708     1.539677    -0.789547
  C     -1.022958     2.734929    -0.212337
  C     -2.226118     3.466653     0.089218
  C     -3.511370     2.917996     0.068162
  C     -4.723344     3.674155     0.101362
  C     -5.739295     2.768502     0.048233
  C     -5.112563     1.484210    -0.002078
  C     -5.833075     0.225807    -0.042172
  C     -5.267931    -1.009644     0.010264
  C     -5.920961    -2.300765    -0.060722
  C     -4.975800    -3.252193    -0.011745
  C     -3.675624    -2.606310     0.104608
  C     -2.471639    -3.260049     0.164134
  C     -1.175129    -2.651326     0.342487
  C     -0.700790    -1.478332     0.871412
  C      0.712057    -1.540128     0.790290
  C      1.022969    -2.734795     0.211680
  C      2.225993    -3.466401    -0.090778
  C      3.511266    -2.917825    -0.069946
  C      4.723230    -3.673995    -0.104407
  C      5.739216    -2.768428    -0.050893
  C      5.112551    -1.484156     0.000960
  C      5.833140    -0.225791     0.041953
  C      5.268011     1.009683    -0.009868
  C      5.920972     2.300799     0.061908
  C      4.975763     3.252194     0.013369
  C      3.675629     2.606299    -0.103476
  C      2.471612     3.260022    -0.162691
  O      0.132772     3.413019     0.056921
  N     -3.782548     1.570013     0.002681
  N     -3.912312    -1.260203     0.127152
  O     -0.132893    -3.412616    -0.057593
  N      3.782547    -1.569921    -0.003276
  N      3.912400     1.260247    -0.126849
  H      1.285010     0.684497    -1.306258
  H     -1.425056     0.813379    -1.136714
  H     -4.825137     4.749366     0.109078
  H     -6.800935     2.959943     0.036172
  H     -6.988472    -2.430729    -0.145570
  H     -5.107527    -4.321943    -0.044371
  H      4.825016    -4.749196    -0.113255
  H      6.800856    -2.959918    -0.039443
  H      6.988474     2.430765     0.146862
  H      5.107410     4.321939     0.046415
  H      1.425648    -0.814243     1.137801
  H     -1.284428    -0.685588     1.309147
  H     -3.258150    -0.482929     0.135429
  N     -2.039941     4.761535     0.382462
  H     -1.115735     5.161673     0.356095
  H     -2.801779     5.323998     0.718038
  C     -7.256210     0.285492    -0.143205
  N     -8.401891     0.336200    -0.222827
  C     -2.474675    -4.676478     0.014567
  N     -2.457107    -5.820146    -0.109757
  N      2.039611    -4.761123    -0.384671
  H      1.115422    -5.161284    -0.358203
  H      2.801256    -5.323401    -0.721017
  C      7.256236    -0.285641     0.143271
  N      8.401893    -0.336507     0.223152
  C      2.474604     4.676342    -0.012141
  N      2.457070     5.819920     0.113009
  H      3.258264     0.482947    -0.134979
66
id_28_30_maxcontrast_2_O_NH_CNHH_CCN_CNHH SCF Done: -1930.03542693 A.U.
  C     -1.101143     2.755731     0.305519
  C     -0.682253     1.566158     0.836485
  C      0.733567     1.559982     0.766521
  C      1.107767     2.741079     0.199676
  C      2.361264     3.400963    -0.094626
  C      3.594495     2.788857    -0.056153
  C      4.851182     3.488947    -0.126112
  C      5.819243     2.548328    -0.049719
  C      5.135275     1.278709     0.044418
  C      5.823607     0.008386     0.082315
  C      5.204721    -1.217055     0.024297
  C      5.832161    -2.521987     0.002828
  C      4.862054    -3.450746    -0.073520
  C      3.577368    -2.786764    -0.098346
  C      2.372352    -3.417483    -0.119774
  C      1.101154    -2.755820    -0.304065
  C      0.682447    -1.566456    -0.835726
  C     -0.733374    -1.560304    -0.766368
  C     -1.107772    -2.741213    -0.199199
  C     -2.361399    -3.401045     0.094561
  C     -3.594587    -2.788887     0.055513
  C     -4.851360    -3.488937     0.124603
  C     -5.819335    -2.548296     0.047641
  C     -5.135235    -1.278659    -0.045967
  C     -5.823502    -0.008332    -0.083962
  C     -5.204588     1.217077    -0.025018
  C     -5.832103     2.521969    -0.002903
  C     -4.862086     3.450694     0.074918
  C     -3.577369     2.786773     0.099762
  C     -2.372411     3.417538     0.121945
  O     -0.011187     3.476861    -0.078815
  N      3.817500     1.420660     0.054278
  N      3.857412    -1.421037    -0.050868
  O      0.011070    -3.476811     0.080114
  N     -3.817474    -1.420675    -0.054938
  N     -3.857337     1.421046     0.050687
  H     -1.309108     0.799195     1.260781
  H      1.411312     0.799237     1.110779
  H      4.997233     4.558112    -0.171210
  H      6.889089     2.688251    -0.053078
  H      6.899594    -2.674371     0.021355
  H      4.983953    -4.519046    -0.151500
  H     -4.997355    -4.558116     0.169539
  H     -6.889195    -2.688123     0.050200
  H     -6.899532     2.674302    -0.021960
  H     -4.984155     4.518909     0.153878
  H     -1.411091    -0.799779    -1.111188
  H      1.309513    -0.799669    -1.260029
  H      3.227198    -0.627266    -0.012836
  N      2.249793     4.733150    -0.368684
  H      1.331307     5.104254    -0.533805
  H      3.009167     5.188417    -0.843426
  C      7.243862     0.019795     0.145372
  N      8.394389     0.028953     0.196605
  N      2.339603    -4.812159     0.014490
  H      2.807400    -5.178226     0.829167
  H      1.427938    -5.219132    -0.111331
  N     -2.250088    -4.733191     0.368762
  H     -1.331671    -5.104273     0.534253
  H     -3.009505    -5.188277     0.843594
  C     -7.243717    -0.019622    -0.147798
  N     -8.394218    -0.028656    -0.199681
  N     -2.339568     4.812358    -0.010606
  H     -1.427683     5.218991     0.114731
  H     -2.808161     5.179522    -0.824339
  H     -3.227089     0.627286     0.013007
62
id_28_30_maxcontrast_2_O_NH_CNHH_CH_CCN SCF Done: -1819.34811060 A.U.
  C     -1.340990     2.640727    -0.315047
  C     -0.807092     1.473775    -0.813480
  C      0.596813     1.612285    -0.753533
  C      0.854790     2.841190    -0.217134
  C      2.019233     3.628563     0.055613
  C      3.334527     3.136980     0.022129
  N      3.657103     1.806008    -0.024952
  C      4.994819     1.767555    -0.046692
  C      5.768818     0.559048    -0.076716
  C      5.299876    -0.703839    -0.017264
  C      6.039934    -1.940925    -0.090508
  C      5.170095    -2.966407    -0.043027
  C      3.827482    -2.421592     0.075342
  C      2.665473    -3.166976     0.130906
  C      1.340991    -2.640731     0.315050
  C      0.807092    -1.473779     0.813485
  C     -0.596811    -1.612295     0.753548
  C     -0.854789    -2.841197     0.217138
  C     -2.019235    -3.628562    -0.055612
  C     -3.334526    -3.136976    -0.022130
  N     -3.657104    -1.806004     0.024943
  C     -4.994820    -1.767553     0.046689
  C     -5.768819    -0.559047     0.076720
  C     -5.299877     0.703840     0.017268
  C     -6.039934     1.940927     0.090511
  C     -5.170095     2.966408     0.043029
  C     -3.827482     2.421593    -0.075339
  C     -2.665472     3.166975    -0.130903
  C      4.511512     3.946160     0.026087
  C      5.563331     3.078596    -0.026164
  N      3.958495    -1.070154     0.102301
  C     -4.511511    -3.946158    -0.026090
  C     -5.563330    -3.078595     0.026162
  N     -3.958495     1.070155    -0.102295
  H     -1.350465     0.638319    -1.221916
  H      1.344554     0.913176    -1.083474
  H      4.565768     5.025003     0.014334
  H      6.616209     3.316625    -0.054542
  H      3.241496    -0.354044     0.109411
  H      7.114331    -1.996878    -0.176612
  H      5.381326    -4.023107    -0.078778
  H      1.350465    -0.638323     1.221921
  H     -1.344553    -0.913190     1.083497
  H     -4.565764    -5.025001    -0.014333
  H     -6.616208    -3.316624     0.054546
  H     -3.241497     0.354043    -0.109403
  H     -7.114331     1.996882     0.176614
  H     -5.381324     4.023109     0.078777
  C      2.767359    -4.574818    -0.035194
  N      2.836242    -5.716148    -0.172354
  C     -2.767355     4.574817     0.035196
  N     -2.836235     5.716148     0.172350
  N      1.783748     4.917412     0.340603
  H      2.525455     5.510663     0.667470
  H      0.840747     5.272407     0.336038
  N     -1.783756    -4.917409    -0.340625
  H     -0.840747    -5.272381    -0.336194
  H     -2.525490    -5.510666    -0.667423
  O      0.336153    -3.467940    -0.045211
  O     -0.336152     3.467937     0.045213
  H      6.843179     0.673155    -0.157581
  H     -6.843180    -0.673152     0.157589
66
id_28_30_maxcontrast_2_O_NH_CNOO_CCN_CNHH SCF Done: -2228.31396152 A.U.
  C     -0.591470    -2.750838    -0.188758
  C     -0.351071    -1.624728    -0.940389
  C      1.043659    -1.451434    -0.976193
  C      1.595179    -2.495817    -0.258566
  C      2.928333    -2.929323     0.031756
  C      4.054456    -2.120245     0.036079
  C      5.449923    -2.619558     0.097074
  C      6.234535    -1.546989     0.018998
  C      5.341609    -0.383643    -0.065114
  C      5.787060     0.916228    -0.088882
  C      4.933272     2.071473    -0.102559
  C      5.304885     3.424759    -0.120048
  C      4.141633     4.165779    -0.143750
  C      3.054264     3.278741    -0.135001
  C      1.688154     3.627521    -0.152983
  C      0.605119     2.760457     0.158262
  C      0.401651     1.507660     0.690662
  C     -0.986315     1.323918     0.780139
  C     -1.578603     2.488977     0.317077
  C     -2.935442     2.939429     0.258595
  C     -4.055301     2.123225     0.217638
  C     -5.449906     2.622854     0.124544
  C     -6.225113     1.547598     0.007457
  C     -5.327695     0.384371     0.016626
  C     -5.768023    -0.910691    -0.130000
  C     -4.914987    -2.064788    -0.163245
  C     -5.286729    -3.415760    -0.272705
  C     -4.130325    -4.163396    -0.209534
  C     -3.045459    -3.282805    -0.072298
  C     -1.687833    -3.630058     0.045111
  O      0.600921    -3.250569     0.240584
  N      4.033821    -0.774558    -0.076212
  N      3.583994     1.999946    -0.097303
  O     -0.612262     3.338214    -0.063326
  N     -4.028274     0.772876     0.155437
  N     -3.569892    -1.999966    -0.065744
  H     -1.090066    -1.023759    -1.446219
  H      1.600646    -0.695283    -1.500564
  H      5.738049    -3.651416     0.184154
  H      7.312635    -1.502322     0.025409
  H      6.319149     3.788215    -0.104331
  H      4.077845     5.242567    -0.117814
  H     -5.745714     3.655899     0.155811
  H     -7.298517     1.502339    -0.092520
  H     -6.297295    -3.770632    -0.391000
  H     -4.060081    -5.235864    -0.305901
  H     -1.513852     0.478496     1.182358
  H      1.159637     0.807950     1.004958
  H      3.130332     1.086555    -0.127653
  N      3.073433    -4.351347     0.288317
  O      2.292641    -5.121281    -0.258908
  O      3.961630    -4.724530     1.037092
  C      7.187992     1.172949    -0.075910
  N      8.314574     1.405804    -0.068930
  N      1.345648     4.882874    -0.471644
  H      2.020319     5.515939    -0.863210
  H      0.370656     5.149527    -0.466814
  N     -3.136069     4.384650     0.245159
  O     -2.399044     5.070777    -0.446635
  O     -4.030312     4.845907     0.934059
  C     -7.164193    -1.160883    -0.257967
  N     -8.286901    -1.388744    -0.363814
  N     -1.358456    -4.882572     0.380722
  H     -2.051205    -5.525255     0.723583
  H     -0.388037    -5.166452     0.362902
  H     -3.115808    -1.097275     0.075324
64
id_28_30_maxcontrast_2_O_NH_COH_CCN_CNHH SCF Done: -1969.77799744 A.U.
  C      1.185605    -2.747256     0.344627
  C      0.768529    -1.557237     0.867479
  C     -0.645528    -1.529972     0.762007
  C     -1.020013    -2.702939     0.180322
  C     -2.265658    -3.342951    -0.174264
  C     -3.493275    -2.762670    -0.206653
  C     -4.720552    -3.506719    -0.415498
  C     -5.721903    -2.616160    -0.315117
  C     -5.094812    -1.321102    -0.074962
  C     -5.837730    -0.099109     0.047333
  C     -5.252172     1.153430     0.111148
  C     -5.903204     2.436074     0.230448
  C     -4.945029     3.385779     0.270994
  C     -3.655236     2.754915     0.161509
  C     -2.445026     3.384552     0.129742
  C     -1.201192     2.725269    -0.201323
  C     -0.841475     1.524064    -0.743465
  C      0.575093     1.508758    -0.814944
  C      1.006981     2.701409    -0.321214
  C      2.278761     3.372250    -0.181577
  C      3.504132     2.790196    -0.150433
  C      4.742562     3.545710    -0.119695
  C      5.734066     2.640102    -0.093030
  C      5.090654     1.329674    -0.091456
  C      5.826117     0.098462    -0.025129
  C      5.240822    -1.151165     0.071879
  C      5.905258    -2.430683     0.163120
  C      4.957576    -3.388039     0.224272
  C      3.659760    -2.764496     0.180686
  C      2.460171    -3.412066     0.192632
  O      0.093277    -3.457970    -0.069368
  N     -3.774934    -1.411041    -0.009104
  N     -3.915639     1.385448     0.057153
  O     -0.073652     3.454330     0.047877
  N      3.771382     1.420428    -0.132273
  N      3.904156    -1.389249     0.105070
  H      1.396493    -0.799452     1.306959
  H     -1.319411    -0.761287     1.094644
  H     -4.779258    -4.568558    -0.591930
  H     -6.783963    -2.787117    -0.400484
  H     -6.972613     2.569213     0.264453
  H     -5.106447     4.451764     0.315280
  H      4.812459     4.621338    -0.128484
  H      6.799316     2.810724    -0.068497
  H      6.976277    -2.551859     0.191637
  H      5.119516    -4.448176     0.340656
  H      1.208716     0.731952    -1.205181
  H     -1.504794     0.746936    -1.084604
  H     -3.278992     0.593890     0.071271
  O     -2.186158    -4.661521    -0.476676
  H     -1.267863    -4.943180    -0.431832
  C     -7.256158    -0.163205     0.075980
  N     -8.406916    -0.207688     0.099663
  N     -2.352897     4.748307     0.357903
  H     -3.045313     5.139682     0.975247
  H     -1.424315     5.084958     0.550836
  O      2.221006     4.722541    -0.065680
  H      1.327935     5.023059    -0.257598
  C      7.245660     0.155078    -0.036977
  N      8.396771     0.193976    -0.046529
  N      2.418413    -4.794844     0.102494
  H      1.501313    -5.205194     0.078760
  H      3.070398    -5.228746    -0.529715
  H      3.255687    -0.616078    -0.011905
64
id_28_30_maxcontrast_2_O_O_CCHHH_CCN_CCN SCF Done: -2011.36526641 A.U.
  C     -1.342221    -2.752058    -0.289306
  C     -0.855853    -1.526228    -0.656112
  C      0.552832    -1.634004    -0.614876
  C      0.846866    -2.913540    -0.221863
  C      2.041265    -3.679314     0.011814
  C      3.287610    -3.125022     0.066330
  C      4.538512    -3.850416     0.224883
  C      5.518695    -2.931247     0.195452
  C      4.851291    -1.644211     0.034443
  C      5.608735    -0.400357    -0.037461
  C      5.178147     0.887861    -0.027094
  C      5.986171     2.080388    -0.129896
  C      5.162143     3.137470    -0.083990
  C      3.823476     2.629734     0.053346
  C      2.658562     3.319714     0.130677
  C      1.342239     2.752042     0.289304
  C      0.855895     1.526159     0.655971
  C     -0.552792     1.633936     0.614830
  C     -0.846854     2.913526     0.222013
  C     -2.041268     3.679334    -0.011467
  C     -3.287613     3.125046    -0.066032
  C     -4.538521     3.850468    -0.224417
  C     -5.518700     2.931290    -0.195149
  C     -4.851290     1.644225    -0.034399
  C     -5.608732     0.400358     0.037279
  C     -5.178146    -0.887861     0.026859
  C     -5.986187    -2.080389     0.129523
  C     -5.162157    -3.137472     0.083679
  C     -3.823474    -2.629736    -0.053500
  C     -2.658559    -3.319723    -0.130757
  O     -0.321174    -3.597377    -0.038556
  N      3.550689    -1.756121    -0.040999
  O      3.870370     1.264145     0.089754
  O      0.321173     3.597392     0.038734
  N     -3.550686     1.756125     0.041042
  O     -3.870358    -1.264145    -0.089868
  H     -1.449117    -0.666993    -0.920589
  H      1.289674    -0.884414    -0.842457
  H      4.658976    -4.915832     0.329835
  H      6.582803    -3.088633     0.277599
  H      7.059395     2.073614    -0.231613
  H      5.409710     4.185539    -0.137340
  H     -4.658991     4.915904    -0.329156
  H     -6.582809     3.088690    -0.277249
  H     -7.059422    -2.073614     0.231121
  H     -5.409733    -4.185541     0.136973
  H     -1.289618     0.884306     0.842336
  H      1.449180     0.666894     0.920305
  C      7.030278    -0.545996    -0.132009
  N      8.171495    -0.659841    -0.206546
  C      2.748530     4.741384     0.024549
  N      2.841225     5.883069    -0.062875
  C     -7.030289     0.545980     0.131671
  N     -8.171516     0.659809     0.206081
  C     -2.748541    -4.741393    -0.024650
  N     -2.841243    -5.883079     0.062754
  C     -1.824246     5.152854    -0.202677
  H     -1.322326     5.579920     0.667944
  H     -1.162268     5.326194    -1.053227
  H     -2.752133     5.688582    -0.371384
  C      1.824228    -5.152798     0.203283
  H      1.162213    -5.325978     1.053838
  H      1.322343    -5.580022    -0.667280
  H      2.752106    -5.688498     0.372129
60
id_28_30_maxcontrast_2_O_O_CCN_CCN_CCN SCF Done: -2117.19038551 A.U.
  C     -1.342078     2.792272     0.295444
  C     -0.912539     1.543926     0.659793
  C      0.499284     1.590694     0.639144
  C      0.842441     2.859482     0.258110
  C      2.085430     3.547671     0.037668
  C      3.321499     2.977724    -0.032371
  C      4.569439     3.720464    -0.191918
  C      5.546563     2.805932    -0.173830
  C      4.877786     1.504698    -0.020557
  C      5.638575     0.269373     0.037688
  C      5.192675    -1.018129     0.029649
  C      5.986377    -2.219754     0.127021
  C      5.145466    -3.265041     0.084624
  C      3.814900    -2.738778    -0.048291
  C      2.636128    -3.402824    -0.129638
  C      1.341927    -2.792322    -0.296283
  C      0.912118    -1.544097    -0.660694
  C     -0.499684    -1.590898    -0.639087
  C     -0.842561    -2.859553    -0.257367
  C     -2.085379    -3.547566    -0.035403
  C     -3.321445    -2.977592     0.034568
  C     -4.569277    -3.720156     0.195873
  C     -5.546455    -2.805695     0.176943
  C     -4.877793    -1.504642     0.021567
  C     -5.638644    -0.269403    -0.038126
  C     -5.192765     1.018100    -0.031019
  C     -5.986341     2.219682    -0.129694
  C     -5.145395     3.264962    -0.087672
  C     -3.814924     2.738742     0.046251
  C     -2.636129     3.402749     0.127680
  O     -0.281786     3.596460     0.062505
  N      3.576556     1.611508     0.059594
  O      3.884572    -1.370572    -0.081235
  O      0.281819    -3.596447    -0.062291
  N     -3.576611    -1.611525    -0.059125
  O     -3.884683     1.370568     0.080164
  H     -1.545186     0.708466     0.909083
  H      1.200600     0.809749     0.874095
  H      4.651757     4.791450    -0.290634
  H      6.610669     2.960877    -0.259623
  H      7.060005    -2.227807     0.224037
  H      5.377892    -4.316855     0.136594
  H     -4.651479    -4.791011     0.296107
  H     -6.610512    -2.960517     0.263565
  H     -7.059931     2.227742    -0.227153
  H     -5.377778     4.316740    -0.140564
  H     -1.201159    -0.810069    -0.873920
  H      1.544530    -0.708638    -0.910596
  C      2.000104     4.969240    -0.126443
  N      1.956656     6.108440    -0.260182
  C      7.060443     0.409854     0.115982
  N      8.202755     0.518946     0.177920
  C      2.697816    -4.826792    -0.029313
  N      2.789909    -5.968313     0.052317
  C     -1.999890    -4.968915     0.130499
  N     -1.956327    -6.107932     0.265755
  C     -7.060470    -0.410036    -0.116824
  N     -8.202752    -0.519260    -0.179092
  C     -2.697647     4.826641     0.026171
  N     -2.789631     5.968096    -0.056475
62
id_28_30_maxcontrast_2_O_O_CCN_CCN_CNHH SCF Done: -2043.48237358 A.U.
  C     -1.224902     2.901720     0.199521
  C     -0.856361     1.611459     0.589066
  C      0.522937     1.566424     0.609686
  C      0.982004     2.840417     0.234314
  C      2.250833     3.420813     0.082920
  C      3.470904     2.717462     0.088488
  C      4.766483     3.428335     0.025085
  C      5.703184     2.483091     0.035181
  C      4.982162     1.192196     0.079089
  C      5.655674    -0.002826     0.030647
  C      5.151913    -1.352693    -0.006273
  C      5.874614    -2.520333    -0.087974
  C      4.941564    -3.567859    -0.098827
  C      3.704515    -2.988435    -0.020217
  C      2.405525    -3.589551     0.021088
  C      1.224916    -2.901809    -0.198725
  C      0.856543    -1.611810    -0.589255
  C     -0.522771    -1.566675    -0.610041
  C     -0.981970    -2.840429    -0.234100
  C     -2.250847    -3.420814    -0.082921
  C     -3.470911    -2.717478    -0.089106
  C     -4.766541    -3.428322    -0.026649
  C     -5.703220    -2.483060    -0.037300
  C     -4.982118    -1.192162    -0.080463
  C     -5.655644     0.002854    -0.031941
  C     -5.151899     1.352686     0.006265
  C     -5.874600     2.520228     0.089337
  C     -4.941560     3.567764     0.101095
  C     -3.704523     2.988429     0.021632
  C     -2.405568     3.589629    -0.019443
  O     -0.076681     3.637763     0.003834
  N      3.629062     1.396090     0.125897
  O      3.830422    -1.631979     0.031015
  O      0.076649    -3.637660    -0.002829
  N     -3.629016    -1.396085    -0.126489
  O     -3.830410     1.632038    -0.030933
  H     -1.549294     0.816637     0.819096
  H      1.171775     0.750283     0.871665
  H      4.887765     4.499735    -0.013441
  H      6.775389     2.596640     0.003311
  H      6.947743    -2.591571    -0.141200
  H      5.154474    -4.621055    -0.188614
  H     -4.887849    -4.499725     0.011723
  H     -6.775449    -2.596589    -0.006212
  H     -6.947718     2.591415     0.142830
  H     -5.154566     4.620839     0.192044
  H     -1.171416    -0.750561    -0.872584
  H      1.549532    -0.817166    -0.819701
  C      2.273024     4.829012    -0.126948
  N      2.269137     5.967669    -0.295968
  C      7.084596     0.049477    -0.013318
  N      8.233927     0.054965    -0.047747
  N      2.345643    -4.912875     0.268325
  H      3.126570    -5.387374     0.686319
  H      1.442148    -5.359426     0.309630
  C     -2.273094    -4.828962     0.127248
  N     -2.269256    -5.967576     0.296561
  C     -7.084597    -0.049443     0.011026
  N     -8.233953    -0.054920     0.044663
  N     -2.345762     4.913150    -0.265622
  H     -3.126752     5.387975    -0.683137
  H     -1.442263     5.359706    -0.306868
58
id_28_30_maxcontrast_2_O_O_CF_CCN_CCN SCF Done: -2131.25230275 A.U.
  C      1.538578    -2.710216     0.285482
  C      1.058547    -1.484089     0.666047
  C     -0.349241    -1.591296     0.648901
  C     -0.635157    -2.869139     0.253410
  C     -1.847388    -3.585749     0.015383
  C     -3.119392    -3.119741    -0.061360
  C     -4.289991    -3.953392    -0.229508
  C     -5.340377    -3.110728    -0.212890
  C     -4.780894    -1.774079    -0.047383
  C     -5.626652    -0.588974     0.024705
  C     -5.272258     0.721494     0.028064
  C     -6.135588     1.873386     0.143888
  C     -5.361671     2.969066     0.112517
  C     -4.000536     2.525428    -0.032501
  C     -2.861560     3.258057    -0.109051
  C     -1.538646     2.710107    -0.285917
  C     -1.058677     1.483690    -0.665623
  C      0.349113     1.590903    -0.648769
  C      0.635099     2.869045    -0.254295
  C      1.847371     3.585799    -0.016986
  C      3.119368     3.119820     0.060126
  C      4.289956     3.953658     0.227476
  C      5.340339     3.110981     0.211873
  C      4.780872     1.774152     0.047721
  C      5.626665     0.588993    -0.023136
  C      5.272294    -0.721487    -0.026622
  C      6.135703    -1.873350    -0.142060
  C      5.361752    -2.969036    -0.111566
  C      4.000536    -2.525433     0.032718
  C      2.861541    -3.258087     0.108669
  O      0.517254    -3.557919     0.043873
  N     -3.472750    -1.778869     0.039234
  O     -3.984616     1.161388    -0.083927
  O     -0.517278     3.557992    -0.045080
  N      3.472734     1.778857    -0.039055
  O      3.984581    -1.161397     0.084451
  H      1.656510    -0.624380     0.918661
  H     -1.084421    -0.844166     0.892563
  H     -4.290630    -5.026464    -0.333036
  H     -6.388037    -3.351056    -0.305631
  H     -7.207505     1.815178     0.244832
  H     -5.657605     4.003810     0.179005
  H      4.290587     5.026841     0.329844
  H      6.387979     3.351394     0.304618
  H      7.207700    -1.815135    -0.242140
  H      5.657729    -4.003758    -0.178215
  H      1.084252     0.843573    -0.891949
  H     -1.656686     0.623804    -0.917527
  F     -1.664546    -4.893380    -0.152873
  C     -7.035347    -0.828067     0.109670
  N     -8.166962    -1.016787     0.175973
  C     -2.992823     4.674272     0.008836
  N     -3.132091     5.810263     0.105384
  F      1.664613     4.893608     0.150023
  C      7.035452     0.828028    -0.106809
  N      8.167142     1.016676    -0.172010
  C      2.992827    -4.674268    -0.009585
  N      3.132085    -5.810235    -0.106447
58
id_28_30_maxcontrast_2_O_O_CH_CCN_CCN SCF Done: -1932.76227309 A.U.
  C      1.686354    -2.632628     0.283532
  C      1.156791    -1.425715     0.659723
  C     -0.244433    -1.587547     0.633143
  C     -0.489599    -2.875944     0.237201
  C     -1.652053    -3.657196    -0.009831
  C     -2.939014    -3.242211    -0.080961
  C     -4.071551    -4.134179    -0.280345
  C     -5.169362    -3.361354    -0.253583
  C     -4.684895    -1.993044    -0.056103
  C     -5.599176    -0.860730     0.025481
  C     -5.313415     0.468195     0.034838
  C     -6.234700     1.573792     0.156196
  C     -5.516605     2.707704     0.124340
  C     -4.135905     2.335043    -0.025356
  C     -3.031500     3.118617    -0.103671
  C     -1.686359     2.632617    -0.283522
  C     -1.156800     1.425670    -0.659617
  C      0.244424     1.587505    -0.633070
  C      0.489595     2.875937    -0.237241
  C      1.652054     3.657207     0.009705
  C      2.939016     3.242226     0.080844
  C      4.071556     4.134209     0.280145
  C      5.169366     3.361380     0.253435
  C      4.684895     1.993055     0.056065
  C      5.599173     0.860734    -0.025443
  C      5.313410    -0.468191    -0.034782
  C      6.234702    -1.573787    -0.156101
  C      5.516608    -2.707701    -0.124264
  C      4.135903    -2.335041     0.025389
  C      3.031501    -3.118621     0.103690
  O      0.698565    -3.520006     0.041490
  N     -3.383070    -1.924209     0.042772
  O     -4.052881     0.971703    -0.079655
  O     -0.698565     3.520016    -0.041569
  N      3.383069     1.924215    -0.042793
  O      4.052874    -0.971701     0.079677
  H      1.719937    -0.541684     0.908737
  H     -1.007071    -0.867079     0.871648
  H     -4.009631    -5.204316    -0.408976
  H     -6.201737    -3.656170    -0.359863
  H     -7.301806     1.460775     0.260771
  H     -5.865357     3.725738     0.194192
  H      4.009639     5.204356     0.408692
  H      6.201741     3.656203     0.359683
  H      7.301811    -1.460770    -0.260643
  H      5.865364    -3.725734    -0.194103
  H      1.007060     0.867017    -0.871518
  H     -1.719950     0.541621    -0.908554
  C     -6.991644    -1.177596     0.109295
  N     -8.111162    -1.429484     0.174723
  C     -3.225319     4.527595     0.019973
  N     -3.407948     5.657013     0.121531
  C      6.991646     1.177592    -0.109210
  N      8.111169     1.429472    -0.174599
  C      3.225327    -4.527598    -0.019949
  N      3.407958    -5.657016    -0.121504
  H      1.460312     4.713069     0.167186
  H     -1.460307    -4.713045    -0.167393
62
id_28_30_maxcontrast_2_O_O_CH_CCN_CNOO SCF Done: -2083.59654291 A.U.
  C      2.539063     2.348311     0.045484
  C      1.704014     1.199697     0.385945
  C      0.415800     1.608108     0.398871
  C      0.371258     3.011262     0.069864
  C     -0.624788     3.916083    -0.008380
  C     -2.050609     3.770437     0.112292
  C     -2.885416     4.925162     0.318887
  C     -4.159348     4.465028     0.353233
  C     -4.067339     3.042038     0.142850
  C     -5.186347     2.234054    -0.021709
  C     -5.324022     0.831713    -0.160023
  C     -6.477386     0.145980    -0.454581
  C     -6.166022    -1.213857    -0.439076
  C     -4.822962    -1.302551    -0.129916
  C     -3.934852    -2.425832     0.048431
  C     -2.539046    -2.348306    -0.045244
  C     -1.704072    -1.199679    -0.385848
  C     -0.415856    -1.608079    -0.399045
  C     -0.371244    -3.011263    -0.070179
  C      0.624808    -3.916116     0.007630
  C      2.050605    -3.770417    -0.113253
  C      2.885414    -4.925035    -0.320434
  C      4.159338    -4.464857    -0.354718
  C      4.067311    -3.041968    -0.143670
  C      5.186313    -2.234056     0.021295
  C      5.323943    -0.831765     0.160187
  C      6.477228    -0.146151     0.455327
  C      6.165872     1.213697     0.440213
  C      4.822931     1.302513     0.130616
  C      3.934898     2.425851    -0.047714
  N      1.701156     3.381777    -0.131228
  N     -2.756321     2.649842     0.017661
  O     -4.307763    -0.060022     0.035997
  N     -1.701099    -3.381796     0.131154
  N      2.756303    -2.649863    -0.018174
  O      4.307758     0.060019    -0.035862
  H      2.083697     0.210995     0.586444
  H     -0.460308     1.028688     0.636490
  H     -2.544244     5.941764     0.446049
  H     -5.042416     5.059106     0.545289
  H     -7.432258     0.599889    -0.658238
  H     -6.822591    -2.041252    -0.620027
  H      2.544250    -5.941585    -0.448033
  H      5.042393    -5.058823    -0.547172
  H      7.432023    -0.600151     0.659142
  H      6.822378     2.041043     0.621632
  H      0.460194    -1.028633    -0.636822
  H     -2.083800    -0.210971    -0.586232
  H      2.065842     4.295992    -0.370910
  H     -0.307002     4.940977    -0.179811
  O     -6.398771     2.817498    -0.073546
  H     -6.292223     3.767620    -0.181348
  N     -4.548006    -3.694110     0.279700
  O     -3.832989    -4.679746     0.510792
  O     -5.765111    -3.785302     0.252118
  H      0.307055    -4.941052     0.178873
  O      6.398724    -2.817520     0.073040
  H      6.292148    -3.767662     0.180658
  N      4.548145     3.694128    -0.278677
  O      3.833212     4.679805    -0.509890
  O      5.765242     3.785295    -0.250657
  H     -2.065700    -4.295992     0.371029
54
id_28_30_maxcontrast_2_O_O_CH_CH_CH SCF Done: -1563.87455414 A.U.
  C      0.781122     3.047624    -0.118763
  C      1.979807     3.628055     0.061946
  C      3.265652     2.976526     0.035564
  N      3.481773     1.681808    -0.004958
  C      4.865634     1.533843     0.010001
  C      5.583655     0.382763     0.006460
  C      5.209967    -0.986621    -0.011680
  C      6.031026    -2.085348    -0.077486
  C      5.201187    -3.220532    -0.098374
  C      3.910811    -2.757315    -0.036350
  C      2.677505    -3.477861    -0.055413
  C      1.444579    -2.969790     0.117522
  C      0.957431    -1.650934     0.455148
  C     -0.385949    -1.702155     0.462087
  C     -0.781139    -3.047680     0.117873
  C     -1.979812    -3.627928    -0.063318
  C     -3.265667    -2.976421    -0.036096
  N     -3.481784    -1.681723     0.004831
  C     -4.865656    -1.533772    -0.009476
  C     -5.583693    -0.382705    -0.005547
  C     -5.210018     0.986674     0.012537
  C     -6.030966     2.085424     0.079251
  C     -5.201081     3.220583     0.099363
  C     -3.910770     2.757316     0.036153
  C     -2.677486     3.477904     0.054232
  C     -1.444559     2.969716    -0.118320
  C     -0.957426     1.650520    -0.454642
  C      0.385961     1.701744    -0.461599
  C      4.510206     3.747160     0.081914
  C      5.504413     2.845552     0.057887
  C     -4.510232    -3.747070    -0.081895
  C     -5.504443    -2.845481    -0.057105
  O      3.911232    -1.402582     0.017652
  O      0.359765    -3.794769    -0.038707
  O     -3.911273     1.402615    -0.017840
  O     -0.359771     3.794859     0.036996
  H     -1.603234     0.812674    -0.665321
  H      1.100428     0.927212    -0.681872
  H      1.976400     4.691097     0.270611
  H      4.579572     4.824248     0.120922
  H      6.570302     3.019395     0.076329
  H      6.661276     0.509474     0.014023
  H      7.108383    -2.057327    -0.113035
  H      5.495979    -4.255693    -0.150381
  H      2.753827    -4.538564    -0.256717
  H      1.603218    -0.813278     0.666631
  H     -1.100400    -0.927824     0.683123
  H     -1.976441    -4.690768    -0.273006
  H     -4.579612    -4.824152    -0.121049
  H     -6.570340    -3.019334    -0.074928
  H     -6.661315    -0.509452    -0.012601
  H     -2.753855     4.538790     0.254550
  H     -7.108289     2.057441     0.115854
  H     -5.495808     4.255745     0.151683
66
id_28_30_maxcontrast_2_O_O_CNHH_CCHHH_CCN SCF Done: -1937.64749529 A.U.
  C      1.426927     2.645328    -0.320074
  C      0.913961     1.439236    -0.724499
  C     -0.494506     1.566643    -0.673686
  C     -0.763289     2.832256    -0.236678
  C     -1.931540     3.615867     0.034096
  C     -3.244194     3.116609     0.047709
  C     -4.420022     3.920997     0.147953
  C     -5.464721     3.049293     0.119189
  C     -4.890428     1.734426     0.011622
  C     -5.706278     0.535772    -0.058386
  C     -5.293307    -0.753699    -0.034488
  C     -6.067904    -1.958316    -0.148735
  C     -5.238787    -3.015851    -0.091540
  C     -3.913478    -2.494014     0.066320
  C     -2.744386    -3.201159     0.151139
  C     -1.427011    -2.645445     0.319936
  C     -0.914141    -1.439648     0.725357
  C      0.494335    -1.566995     0.674752
  C      0.763220    -2.832316     0.236960
  C      1.931557    -3.615832    -0.033630
  C      3.244206    -3.116551    -0.046722
  C      4.420065    -3.921057    -0.145642
  C      5.464764    -3.049351    -0.116942
  C      4.890439    -1.734372    -0.010835
  C      5.706301    -0.535692     0.058337
  C      5.293353     0.753783     0.033722
  C      6.067987     1.958447     0.147184
  C      5.238834     3.015953     0.089895
  C      3.913477     2.494044    -0.067256
  C      2.744332     3.201132    -0.151888
  O      0.417920     3.494410    -0.031671
  N     -3.557705     1.789501    -0.033231
  O     -3.961813    -1.148820     0.105979
  O     -0.417935    -3.494319     0.031175
  N      3.557679    -1.789389     0.033362
  O      3.961817     1.148833    -0.106436
  H      1.494568     0.579253    -1.013674
  H     -1.246252     0.835700    -0.917139
  H     -4.488270     4.998211     0.194671
  H     -6.510905     3.304173     0.164796
  H     -7.136518    -2.000089    -0.270113
  H     -5.478981    -4.064580    -0.151554
  H      4.488246    -4.998327    -0.191115
  H      6.510971    -3.304284    -0.161711
  H      7.136659     2.000290     0.268022
  H      5.479040     4.064706     0.149438
  H      1.245990    -0.836185     0.918897
  H     -1.494807    -0.579877     1.015031
  N     -1.699860     4.912360     0.283084
  H     -0.757919     5.269077     0.268818
  H     -2.443588     5.514004     0.588521
  C     -2.830857    -4.615650     0.022019
  N     -2.895858    -5.759643    -0.085659
  N      1.700042    -4.912326    -0.282811
  H      0.758111    -5.269089    -0.268896
  H      2.443767    -5.513644    -0.588911
  C      2.830827     4.615661    -0.023220
  N      2.895857     5.759684     0.084124
  C      7.191434    -0.789795     0.169523
  H      7.403359    -1.422437     1.033199
  H      7.549824    -1.317289    -0.716961
  H      7.777044     0.117968     0.269347
  C     -7.191383     0.789956    -0.169679
  H     -7.549972     1.316813     0.717104
  H     -7.403102     1.423240    -1.032936
  H     -7.776994    -0.117734    -0.270177
66
id_28_30_maxcontrast_2_O_O_CNHH_CCN_CCHHH SCF Done: -1937.64905471 A.U.
  C      1.359805    -2.842585     0.237748
  C      0.927268    -1.590280     0.589620
  C     -0.487930    -1.624535     0.561301
  C     -0.844078    -2.886176     0.185674
  C     -2.082243    -3.590686    -0.033075
  C     -3.337859    -2.993892    -0.048563
  C     -4.581549    -3.702525    -0.127933
  C     -5.552632    -2.755112    -0.108314
  C     -4.867688    -1.489646    -0.024656
  C     -5.599197    -0.230253     0.022609
  C     -5.163181     1.057378     0.009657
  C     -5.975159     2.247005     0.097777
  C     -5.154404     3.306410     0.070681
  C     -3.802599     2.817621    -0.042421
  C     -2.636966     3.494652    -0.091880
  C     -1.359819     2.842595    -0.237663
  C     -0.927314     1.590304    -0.589626
  C      0.487887     1.624555    -0.561426
  C      0.844068     2.886182    -0.185781
  C      2.082253     3.590695     0.032833
  C      3.337864     2.993896     0.048270
  C      4.581562     3.702542     0.127421
  C      5.552641     2.755125     0.107881
  C      4.867687     1.489645     0.024491
  C      5.599196     0.230244    -0.022585
  C      5.163180    -1.057387    -0.009496
  C      5.975167    -2.247022    -0.097426
  C      5.154413    -3.306425    -0.070265
  C      3.802599    -2.817627     0.042689
  C      2.636964    -3.494655     0.092129
  O      0.282391    -3.637673     0.000600
  N     -3.553440    -1.633109     0.013599
  O     -3.857834     1.437703    -0.085028
  O     -0.282385     3.637672    -0.000577
  N      3.553437     1.633102    -0.013691
  O      3.857829    -1.437704     0.085152
  H      1.566000    -0.758684     0.836090
  H     -1.187460    -0.838013     0.784362
  H     -4.734545    -4.771533    -0.158253
  H     -6.620795    -2.902095    -0.140338
  H     -7.050034     2.238353     0.177988
  H     -5.437212     4.344153     0.121542
  H      4.734551     4.771557     0.157517
  H      6.620807     2.902113     0.139788
  H      7.050048    -2.238375    -0.177568
  H      5.437227    -4.344174    -0.120991
  H      1.187392     0.838034    -0.784570
  H     -1.566069     0.758724    -0.836088
  N     -1.948980    -4.920058    -0.216735
  H     -1.032772    -5.331966    -0.225204
  H     -2.733965    -5.475199    -0.504845
  C     -7.024126    -0.354945     0.102211
  N     -8.168553    -0.448562     0.164444
  N      1.949022     4.920095     0.216368
  H      1.032797     5.331967     0.225040
  H      2.733984     5.475183     0.504647
  C      7.024129     0.354922    -0.102137
  N      8.168559     0.448528    -0.164331
  C     -2.612256     4.995208     0.024760
  H     -2.068132     5.300990     0.921317
  H     -2.102631     5.441000    -0.832350
  H     -3.611168     5.419308     0.079987
  C      2.612265    -4.995223    -0.024365
  H      2.102544    -5.440928     0.832732
  H      2.068240    -5.301093    -0.920952
  H      3.611182    -5.419330    -0.079440
62
id_28_30_maxcontrast_2_O_O_CNHH_CCN_CCN SCF Done: -2043.49593177 A.U.
  C     -1.385652     2.733668     0.282263
  C     -0.894663     1.514770     0.665955
  C      0.517068     1.621474     0.620072
  C      0.803212     2.889353     0.205894
  C      1.994919     3.657784    -0.037295
  C      3.286090     3.117052    -0.051512
  C      4.499007     3.872349    -0.130090
  C      5.506478     2.959231    -0.107437
  C      4.868134     1.674691    -0.024854
  C      5.622827     0.436664     0.023439
  C      5.212197    -0.857396     0.005815
  C      6.023359    -2.041752     0.102864
  C      5.207134    -3.108409     0.067922
  C      3.866423    -2.607776    -0.060090
  C      2.700431    -3.306646    -0.126353
  C      1.385649    -2.733690    -0.282298
  C      0.894645    -1.514788    -0.666005
  C     -0.517073    -1.621484    -0.620071
  C     -0.803187    -2.889367    -0.205860
  C     -1.994882    -3.657758     0.037331
  C     -3.286082    -3.117057     0.051381
  C     -4.499008    -3.872389     0.129571
  C     -5.506483    -2.959266     0.106960
  C     -4.868134    -1.674692     0.024783
  C     -5.622859    -0.436662    -0.023306
  C     -5.212218     0.857402    -0.005660
  C     -6.023388     2.041769    -0.102642
  C     -5.207151     3.108418    -0.067872
  C     -3.866428     2.607781     0.060048
  C     -2.700425     3.306637     0.126248
  O     -0.363338     3.573979     0.009365
  N      3.543903     1.773055     0.011782
  O      3.898732    -1.250713    -0.101521
  O      0.363348    -3.573975    -0.009339
  N     -3.543900    -1.773050    -0.011657
  O     -3.898744     1.250718     0.101528
  H     -1.487521     0.659690     0.944534
  H      1.257549     0.877208     0.855910
  H      4.611610     4.946159    -0.161998
  H      6.568412     3.146374    -0.138007
  H      7.097657    -2.029549     0.195090
  H      5.463080    -4.154101     0.122229
  H     -4.611585    -4.946209     0.161147
  H     -6.568429    -3.146389     0.137232
  H     -7.097699     2.029558    -0.194702
  H     -5.463084     4.154110    -0.122237
  H     -1.257609    -0.877264    -0.855891
  H      1.487524    -0.659722    -0.944576
  N      1.795211     4.964551    -0.251758
  H      0.863419     5.346316    -0.228836
  H      2.557322     5.561982    -0.519322
  C      7.047045     0.589051     0.109973
  N      8.188049     0.705207     0.177536
  C      2.777756    -4.724682    -0.009458
  N      2.832969    -5.868994     0.087993
  N     -1.795168    -4.964461     0.251966
  H     -0.863402    -5.346271     0.228851
  H     -2.557254    -5.561903     0.519553
  C     -7.047082    -0.589056    -0.109657
  N     -8.188095    -0.705216    -0.177079
  C     -2.777718     4.724676     0.009323
  N     -2.832918     5.868987    -0.088147
60
id_28_30_maxcontrast_2_O_O_CNHH_CCN_CF SCF Done: -2057.53027596 A.U.
  C      1.126182     2.805969    -0.303125
  C      0.705029     1.564911    -0.693100
  C     -0.710150     1.591196    -0.633391
  C     -1.061501     2.838304    -0.208637
  C     -2.304221     3.529550     0.046996
  C     -3.540717     2.899123     0.075263
  C     -4.813091     3.549263     0.200080
  C     -5.741791     2.559689     0.167634
  C     -5.002339     1.328932     0.033116
  C     -5.658109     0.029940    -0.040091
  C     -5.121428    -1.217998    -0.031002
  C     -5.816889    -2.479308    -0.136890
  C     -4.903809    -3.462050    -0.090160
  C     -3.618418    -2.836602     0.050703
  C     -2.410515    -3.417255     0.130975
  C     -1.126245    -2.806132     0.303021
  C     -0.705146    -1.565543     0.694539
  C      0.710053    -1.591823     0.635203
  C      1.061465    -2.838437     0.209067
  C      2.304268    -3.529556    -0.046406
  C      3.540713    -2.899083    -0.074199
  C      4.813181    -3.549296    -0.197984
  C      5.741840    -2.559710    -0.165788
  C      5.002296    -1.328839    -0.032456
  C      5.658108    -0.029819     0.039959
  C      5.121443     1.218132     0.030310
  C      5.816945     2.479490     0.135313
  C      4.903855     3.462215     0.088285
  C      3.618430     2.836696    -0.051873
  C      2.410472     3.417273    -0.131996
  O      0.062393     3.590113    -0.014631
  N     -3.698928     1.532712    -0.024015
  O     -3.783128    -1.474159     0.087165
  O     -0.062411    -3.589971     0.013882
  N      3.698876    -1.532579     0.024294
  O      3.783127     1.474239    -0.087654
  H      1.345194     0.747478    -0.981021
  H     -1.412862     0.809663    -0.864195
  H     -5.010499     4.608961     0.272671
  H     -6.814823     2.656482     0.225077
  H     -6.886344    -2.567913    -0.240332
  H     -5.059523    -4.526873    -0.143793
  H      5.010483    -4.609097    -0.269334
  H      6.814905    -2.656505    -0.222581
  H      6.886427     2.568143     0.238435
  H      5.059602     4.527065     0.141290
  H      1.412633    -0.810487     0.867069
  H     -1.345320    -0.748425     0.983317
  N     -2.181921     4.854447     0.251716
  H     -1.270879     5.280259     0.244578
  H     -2.971595     5.401758     0.543167
  C     -7.085726     0.056986    -0.136706
  N     -8.232953     0.075033    -0.212177
  F     -2.381287    -4.762757     0.027827
  N      2.182115    -4.854486    -0.251325
  H      1.271010    -5.280167    -0.244927
  H      2.971629    -5.401402    -0.543955
  C      7.085736    -0.056812     0.136374
  N      8.232972    -0.074791     0.211719
  F      2.381225     4.762813    -0.029521
60
id_28_30_maxcontrast_2_O_O_CNHH_CCN_CH SCF Done: -1859.05049882 A.U.
  C     -0.982286    -2.882239    -0.279367
  C     -0.625357    -1.613382    -0.652952
  C      0.787409    -1.561025    -0.613792
  C      1.215712    -2.792905    -0.213046
  C      2.498129    -3.399103     0.034232
  C      3.698262    -2.693262     0.061353
  C      5.005097    -3.270262     0.172274
  C      5.875978    -2.227163     0.150720
  C      5.066742    -1.041787     0.035605
  C      5.645045     0.293816    -0.025796
  C      5.043339     1.511256    -0.015099
  C      5.675884     2.805229    -0.128700
  C      4.710980     3.735528    -0.097951
  C      3.449710     3.053525     0.046663
  C      2.216798     3.583206     0.113567
  C      0.982290     2.882241     0.279360
  C      0.625367     1.613386     0.652962
  C     -0.787399     1.561030     0.613834
  C     -1.215711     2.792909     0.213091
  C     -2.498132     3.399105    -0.034164
  C     -3.698261     2.693262    -0.061287
  C     -5.005099     3.270267    -0.172167
  C     -5.875979     2.227168    -0.150644
  C     -5.066740     1.041787    -0.035587
  C     -5.645045    -0.293818     0.025763
  C     -5.043339    -1.511259     0.015044
  C     -5.675888    -2.805234     0.128600
  C     -4.710985    -3.735534     0.097848
  C     -3.449711    -3.053528    -0.046723
  C     -2.216798    -3.583208    -0.113615
  O      0.135610    -3.611192    -0.022436
  N      3.775384    -1.321401    -0.020023
  O      3.694943     1.703097     0.099440
  O     -0.135612     3.611192     0.022450
  N     -3.775382     1.321397     0.020036
  O     -3.694941    -1.703098    -0.099474
  H     -1.313079    -0.828608    -0.920438
  H      1.442388    -0.737252    -0.838051
  H      5.264655    -4.317678     0.226109
  H      6.953036    -2.263312     0.202517
  H      6.739926     2.946892    -0.228960
  H      4.816464     4.806896    -0.164274
  H     -5.264653     4.317687    -0.225942
  H     -6.953037     2.263318    -0.202422
  H     -6.739933    -2.946898     0.228835
  H     -4.816471    -4.806902     0.164143
  H     -1.442372     0.737257     0.838111
  H      1.313095     0.828616     0.920443
  N      2.470275    -4.729772     0.236842
  H      1.589900    -5.214536     0.238976
  H      3.294700    -5.217490     0.537573
  C      7.073301     0.346501    -0.118610
  N      8.219819     0.393441    -0.190797
  N     -2.470290     4.729789    -0.236713
  H     -1.589895     5.214516    -0.239000
  H     -3.294683     5.217465    -0.537606
  C     -7.073302    -0.346506     0.118550
  N     -8.219821    -0.393448     0.190715
  H     -2.146743    -4.658430    -0.014483
  H      2.146740     4.658425     0.014411
64
id_28_30_maxcontrast_2_O_O_CNHH_CCN_CNHH SCF Done: -1969.74270314 A.U.
  C     -1.301262     2.818988     0.120364
  C     -0.924550     1.553291     0.470848
  C      0.488168     1.574719     0.601637
  C      0.890051     2.848025     0.331749
  C      2.148062     3.561561     0.356774
  C      3.384681     2.950288     0.332420
  C      4.647232     3.627362     0.469161
  C      5.597596     2.673068     0.346303
  C      4.887943     1.427162     0.136057
  C      5.602482     0.172592    -0.055496
  C      5.131917    -1.099478    -0.209698
  C      5.915212    -2.297556    -0.382477
  C      5.061397    -3.334421    -0.457249
  C      3.735104    -2.815326    -0.338975
  C      2.560352    -3.488639    -0.301799
  C      1.267776    -2.847360    -0.335162
  C      0.801597    -1.637991    -0.765586
  C     -0.605119    -1.663263    -0.598406
  C     -0.918228    -2.876554    -0.062491
  C     -2.133287    -3.527499     0.372779
  C     -3.370174    -2.915036     0.387299
  C     -4.617405    -3.568336     0.684020
  C     -5.577388    -2.626310     0.536512
  C     -4.887892    -1.407648     0.166733
  C     -5.610156    -0.169111    -0.086143
  C     -5.138641     1.105006    -0.223501
  C     -5.903255     2.293648    -0.497799
  C     -5.043455     3.329337    -0.537042
  C     -3.733000     2.821966    -0.284741
  C     -2.545520     3.473466    -0.209804
  O     -0.202656     3.617886     0.045956
  N      3.580923     1.592901     0.133704
  O      3.816675    -1.439147    -0.209344
  O      0.224312    -3.613129     0.090083
  N     -3.584529    -1.581279     0.077843
  O     -3.832531     1.452496    -0.097015
  H     -1.595015     0.722893     0.616262
  H      1.153321     0.767455     0.855931
  H      4.818277     4.677384     0.657501
  H      6.668422     2.793844     0.397196
  H      6.991003    -2.311061    -0.444054
  H      5.298838    -4.374634    -0.612859
  H     -4.774501    -4.607336     0.934774
  H     -6.643200    -2.739682     0.660010
  H     -6.971785     2.306667    -0.636377
  H     -5.293118     4.365643    -0.703661
  H     -1.330132    -0.906200    -0.838141
  H      1.409740    -0.835236    -1.148910
  N      2.026323     4.913209     0.375744
  H      1.149381     5.325112     0.641616
  H      2.849416     5.486321     0.424752
  C      7.028324     0.270433    -0.075667
  N      8.176626     0.343315    -0.091551
  N      2.577166    -4.884421    -0.279557
  H      3.179184    -5.304609     0.410974
  H      1.665801    -5.310809    -0.307193
  N     -1.983681    -4.827994     0.739404
  H     -1.053700    -5.178041     0.886332
  H     -2.727384    -5.280080     1.240911
  C     -7.028449    -0.287550    -0.203489
  N     -8.172184    -0.376503    -0.295966
  N     -2.468628     4.849503    -0.396613
  H     -1.557863     5.169004    -0.687947
  H     -3.207875     5.254398    -0.948396
64
id_28_30_maxcontrast_2_O_O_CNHH_CCN_CNOO SCF Done: -2268.02409581 A.U.
  C     -1.615197    -2.673497    -0.241190
  C     -1.087541    -1.499264    -0.707642
  C      0.321642    -1.627835    -0.611681
  C      0.564865    -2.862370    -0.084323
  C      1.718037    -3.691179     0.160089
  C      3.042730    -3.240571     0.121944
  C      4.198089    -4.083809     0.168674
  C      5.268128    -3.250620     0.077030
  C      4.723617    -1.924422    -0.014824
  C      5.569197    -0.752696    -0.123057
  C      5.268479     0.570887    -0.134660
  C      6.178784     1.676349    -0.235566
  C      5.467619     2.814734    -0.189130
  C      4.082554     2.437328    -0.060514
  C      2.953763     3.185833     0.063148
  C      1.615197     2.673497     0.241190
  C      1.087541     1.499264     0.707642
  C     -0.321642     1.627835     0.611681
  C     -0.564865     2.862370     0.084323
  C     -1.718037     3.691179    -0.160089
  C     -3.042730     3.240571    -0.121944
  C     -4.198089     4.083809    -0.168674
  C     -5.268128     3.250620    -0.077030
  C     -4.723617     1.924422     0.014824
  C     -5.569197     0.752696     0.123057
  C     -5.268479    -0.570887     0.134660
  C     -6.178784    -1.676349     0.235566
  C     -5.467619    -2.814734     0.189130
  C     -4.082554    -2.437328     0.060514
  C     -2.953763    -3.185833    -0.063148
  N      3.394379    -1.922497     0.009915
  N     -3.394379     1.922497    -0.009915
  H     -1.649451    -0.652748    -1.066170
  H      1.081917    -0.923622    -0.902817
  H      4.232309    -5.161891     0.224347
  H      6.313385    -3.516677     0.065952
  H      7.247566     1.570704    -0.332762
  H      5.819638     3.827594    -0.249505
  H     -4.232309     5.161891    -0.224347
  H     -6.313385     3.516677    -0.065952
  H     -7.247566    -1.570704     0.332762
  H     -5.819638    -3.827594     0.249505
  H     -1.081917     0.923622     0.902817
  H      1.649451     0.652748     1.066170
  O      0.619010     3.490443    -0.156432
  O     -0.619010    -3.490443     0.156432
  C      6.975477    -1.022374    -0.229254
  N      8.101605    -1.232889    -0.313490
  C     -6.975477     1.022374     0.229254
  N     -8.101605     1.232889     0.313490
  O      3.996165     1.079959    -0.029710
  O     -3.996165    -1.079959     0.029710
  N      3.099725     4.638995     0.065924
  O      2.304518     5.282225     0.725692
  O      4.006500     5.133492    -0.581535
  N     -3.099725    -4.638995    -0.065924
  O     -4.006500    -5.133492     0.581535
  O     -2.304518    -5.282225    -0.725692
  N     -1.438931     4.974534    -0.415203
  H     -2.170866     5.623351    -0.644528
  H     -0.490413     5.309048    -0.345740
  N      1.438931    -4.974534     0.415203
  H      0.490413    -5.309048     0.345740
  H      2.170866    -5.623351     0.644528
62
id_28_30_maxcontrast_2_O_O_CNHH_CCN_COH SCF Done: -2009.48907893 A.U.
  C     -1.199554     2.814171     0.203424
  C     -0.802592     1.563059     0.576706
  C      0.613842     1.596210     0.646218
  C      1.000126     2.859688     0.315523
  C      2.262960     3.557639     0.233744
  C      3.487418     2.921369     0.190060
  C      4.768320     3.575641     0.226950
  C      5.692776     2.590735     0.151030
  C      4.948900     1.350810     0.066715
  C      5.623740     0.062817    -0.028273
  C      5.110309    -1.195392    -0.131192
  C      5.846826    -2.436100    -0.184005
  C      4.956033    -3.439616    -0.253894
  C      3.650969    -2.852320    -0.254949
  C      2.453256    -3.469817    -0.276280
  C      1.169792    -2.821045    -0.333268
  C      0.717434    -1.591113    -0.713103
  C     -0.693550    -1.624385    -0.579501
  C     -1.021135    -2.862950    -0.116049
  C     -2.246483    -3.524255     0.272946
  C     -3.474276    -2.892603     0.305749
  C     -4.737012    -3.524763     0.579685
  C     -5.672974    -2.552575     0.469690
  C     -4.952235    -1.340483     0.143891
  C     -5.633828    -0.070501    -0.070137
  C     -5.117155     1.186092    -0.169901
  C     -5.829880     2.411539    -0.439457
  C     -4.932355     3.412373    -0.458824
  C     -3.648900     2.840409    -0.190650
  C     -2.452821     3.455836    -0.094825
  O     -0.111712     3.620058     0.056312
  N      3.646687     1.548759     0.092078
  O      3.780419    -1.479316    -0.188526
  O      0.118443    -3.611294     0.022249
  N     -3.654593    -1.544519     0.046524
  O     -3.796147     1.479166    -0.018473
  H     -1.462384     0.735281     0.775189
  H      1.295797     0.802324     0.897998
  H      4.969458     4.632857     0.321949
  H      6.767101     2.688693     0.156618
  H      6.922566    -2.497888    -0.160228
  H      5.140023    -4.500270    -0.301566
  H     -4.920493    -4.567181     0.796044
  H     -6.741080    -2.642830     0.592620
  H     -6.894259     2.464706    -0.600701
  H     -5.099992     4.462187    -0.635084
  H     -1.413775    -0.853774    -0.789849
  H      1.336096    -0.772966    -1.043572
  N      2.163960     4.909078     0.168527
  H      1.311468     5.357082     0.453279
  H      2.998183     5.467706     0.141633
  C      7.052602     0.109749     0.000936
  N      8.202245     0.144569     0.023734
  O      2.464062    -4.831902    -0.211528
  H      1.606602    -5.164158    -0.493554
  N     -2.115229    -4.839643     0.581152
  H     -1.192767    -5.208703     0.731267
  H     -2.875733    -5.311403     1.037781
  C     -7.055229    -0.140066    -0.199451
  N     -8.200033    -0.194283    -0.299905
  O     -2.434484     4.803519    -0.292218
  H     -1.524628     5.077842    -0.444152
60
id_28_30_maxcontrast_2_O_O_CNHH_CF_CCN SCF Done: -2057.54848670 A.U.
  C      1.512323    -2.748150     0.249316
  C      0.976838    -1.532137     0.603871
  C     -0.424245    -1.688357     0.570716
  C     -0.673606    -2.979268     0.193200
  C     -1.835176    -3.779344    -0.024415
  C     -3.152828    -3.272397    -0.021886
  C     -4.347833    -4.055646    -0.053766
  C     -5.379564    -3.162963    -0.037109
  C     -4.765615    -1.871259    -0.002803
  C     -5.522501    -0.658845     0.022302
  C     -5.204391     0.655481    -0.000233
  C     -6.090102     1.768061     0.093945
  C     -5.344881     2.894479     0.069875
  C     -3.977331     2.487641    -0.048275
  C     -2.846211     3.261426    -0.099971
  C     -1.512329     2.748055    -0.249150
  C     -0.976903     1.531856    -0.603173
  C      0.424187     1.688143    -0.570486
  C      0.673601     2.979161    -0.193372
  C      1.835211     3.779447     0.023375
  C      3.152838     3.272497     0.021158
  C      4.347870     4.055711     0.052968
  C      5.379562     3.162995     0.036828
  C      4.765578     1.871287     0.002841
  C      5.522451     0.658863    -0.021833
  C      5.204350    -0.655463     0.000823
  C      6.090116    -1.768036    -0.093032
  C      5.344925    -2.894467    -0.069058
  C      3.977330    -2.487648     0.048777
  C      2.846242    -3.261486     0.100276
  O      0.519917    -3.629477     0.007070
  N     -3.432495    -1.941451     0.009830
  O     -3.912199     1.138943    -0.096262
  O     -0.519879     3.629472    -0.007400
  N      3.432471     1.941531    -0.010056
  O      3.912149    -1.138957     0.096627
  H      1.541221    -0.651632     0.859153
  H     -1.188098    -0.963413     0.792213
  H     -4.435598    -5.132416    -0.050213
  H     -6.437461    -3.368673    -0.041070
  H     -7.161057     1.681352     0.177797
  H     -5.672588     3.919454     0.126794
  H      4.435716     5.132474     0.049291
  H      6.437466     3.368670     0.040971
  H      7.161084    -1.681275    -0.176666
  H      5.672646    -3.919449    -0.125778
  H      1.188054     0.963156    -0.791802
  H     -1.541360     0.651259    -0.857980
  N     -1.613929    -5.080906    -0.235536
  H     -0.672849    -5.441453    -0.228324
  H     -2.368009    -5.693183    -0.492401
  F     -6.854475    -0.873934     0.092186
  C     -3.000136     4.668520     0.027571
  N     -3.120196     5.808181     0.133107
  N      1.613934     5.081179     0.233441
  H      0.672811     5.441616     0.226346
  H      2.368034     5.693741     0.489577
  F      6.854441     0.873940    -0.091503
  C      3.000208    -4.668560    -0.027371
  N      3.120292    -5.808207    -0.133042
60
id_28_30_maxcontrast_2_O_O_CNHH_CH_CCN SCF Done: -1859.05572501 A.U.
  C      1.793586    -2.586272     0.238895
  C      1.138630    -1.431543     0.587612
  C     -0.241386    -1.731627     0.559026
  C     -0.356076    -3.041932     0.189856
  C     -1.434391    -3.960531    -0.017112
  C     -2.789886    -3.586943    -0.015975
  C     -3.903928    -4.484842    -0.044872
  C     -5.012074    -3.692367    -0.023005
  C     -4.534289    -2.339266     0.008757
  C     -5.432231    -1.222849     0.038198
  C     -5.243216     0.109727     0.015844
  C     -6.238850     1.136846     0.104999
  C     -5.622531     2.334640     0.082903
  C     -4.215785     2.072439    -0.032704
  C     -3.175999     2.959808    -0.088704
  C     -1.793585     2.586272    -0.238901
  C     -1.138628     1.431540    -0.587607
  C      0.241389     1.731625    -0.559020
  C      0.356077     3.041932    -0.189857
  C      1.434390     3.960531     0.017121
  C      2.789885     3.586942     0.015991
  C      3.903927     4.484841     0.044902
  C      5.012074     3.692367     0.023033
  C      4.534289     2.339266    -0.008744
  C      5.432231     1.222850    -0.038194
  C      5.243217    -0.109727    -0.015847
  C      6.238850    -1.136845    -0.105012
  C      5.622531    -2.334639    -0.082923
  C      4.215785    -2.072439     0.032691
  C      3.175999    -2.959807     0.088688
  O      0.896291    -3.567732     0.003656
  N     -3.201756    -2.286642     0.016507
  O     -4.010681     0.739148    -0.077771
  O     -0.896291     3.567733    -0.003665
  N      3.201757     2.286642    -0.016492
  O      4.010681    -0.739147     0.077767
  H      1.610600    -0.495887     0.834638
  H     -1.076706    -1.089509     0.777549
  H     -3.885105    -5.565114    -0.042602
  H     -6.046503    -4.003517    -0.023693
  H     -7.297206     0.941819     0.185510
  H     -6.055153     3.320194     0.137491
  H      3.885103     5.565114     0.042639
  H      6.046503     4.003517     0.023727
  H      7.297205    -0.941817    -0.185524
  H      6.055152    -3.320193    -0.137518
  H      1.076709     1.089506    -0.777537
  H     -1.610596     0.495882    -0.834628
  N     -1.076800    -5.236387    -0.212771
  H     -0.103063    -5.494439    -0.206937
  H     -1.761900    -5.926630    -0.464063
  C     -3.477077     4.344401     0.029378
  N     -3.718047     5.465300     0.127404
  N      1.076799     5.236386     0.212782
  H      0.103061     5.494436     0.206951
  H      1.761896     5.926627     0.464088
  C      3.477076    -4.344400    -0.029403
  N      3.718045    -5.465298    -0.127439
  H     -6.480524    -1.496960     0.097413
  H      6.480525     1.496962    -0.097409
64
id_28_30_maxcontrast_2_O_O_CNHH_CNHH_CCN SCF Done: -1969.75672645 A.U.
  C      1.492535     2.649944    -0.509583
  C      0.951743     1.389973    -0.691155
  C     -0.442589     1.537583    -0.605133
  C     -0.698800     2.868738    -0.384935
  C     -1.828701     3.670965    -0.089824
  C     -3.145756     3.176174     0.116743
  C     -4.236846     3.944619     0.614463
  C     -5.294727     3.080864     0.686364
  C     -4.801086     1.822969     0.222062
  C     -5.647297     0.661613     0.057436
  C     -5.272085    -0.660452    -0.059249
  C     -6.062273    -1.776540    -0.394383
  C     -5.277738    -2.889300    -0.355829
  C     -3.976784    -2.451192    -0.004142
  C     -2.818467    -3.208300     0.099163
  C     -1.511285    -2.701569     0.362519
  C     -0.986329    -1.511299     0.832877
  C      0.411636    -1.649493     0.804837
  C      0.685772    -2.906612     0.325437
  C      1.836199    -3.668287     0.001409
  C      3.167293    -3.174327     0.000950
  C      4.326627    -3.960586    -0.252827
  C      5.381663    -3.093854    -0.193573
  C      4.817403    -1.812549     0.096415
  C      5.633852    -0.627868     0.268228
  C      5.253063     0.693912     0.190649
  C      6.038949     1.851765     0.364368
  C      5.263441     2.942558     0.120263
  C      3.965832     2.453953    -0.178081
  C      2.809453     3.187677    -0.396278
  O      0.498275     3.546120    -0.353551
  N     -3.504866     1.887885    -0.106192
  O     -3.982375    -1.118925     0.181206
  O     -0.504335    -3.549341     0.075670
  N      3.485653    -1.870127     0.207936
  O      3.972095     1.109576    -0.154751
  H      1.517302     0.486875    -0.846950
  H     -1.205561     0.782168    -0.684769
  H     -4.239272     4.978643     0.927478
  H     -6.277452     3.290279     1.079860
  H     -7.104395    -1.750157    -0.673100
  H     -5.545231    -3.908927    -0.576317
  H      4.386816    -5.021330    -0.448289
  H      6.417765    -3.323201    -0.388380
  H      7.077966     1.875991     0.654622
  H      5.532468     3.984128     0.171175
  H      1.163453    -0.931948     1.087233
  H     -1.563100    -0.658764     1.147714
  N     -1.590880     4.979930     0.053895
  H     -0.651011     5.334053    -0.029494
  H     -2.339457     5.618726     0.252393
  N     -6.985489     0.940846     0.036179
  H     -7.274585     1.839353    -0.310175
  H     -7.659256     0.197820    -0.010476
  C     -2.930233    -4.594324    -0.183951
  N     -3.021724    -5.719247    -0.415141
  N      1.608339    -4.940900    -0.347586
  H      0.663743    -5.290730    -0.381138
  H      2.352541    -5.515360    -0.699894
  N      6.961504    -0.895161     0.478112
  H      7.185572    -1.758349     0.942933
  H      7.604877    -0.138995     0.629119
  C      2.930387     4.601350    -0.355705
  N      3.030094     5.748438    -0.319967
64
id_28_30_maxcontrast_2_O_O_CNHH_CNOO_CCN SCF Done: -2268.02358838 A.U.
  C      1.306242    -2.767581     0.264827
  C      0.845240    -1.554251     0.700444
  C     -0.568594    -1.622546     0.648467
  C     -0.886140    -2.863752     0.179340
  C     -2.094227    -3.591729    -0.100096
  C     -3.373667    -3.021933    -0.091743
  C     -4.602771    -3.743252    -0.212127
  C     -5.591286    -2.813307    -0.137173
  C     -4.924284    -1.548726     0.015370
  C     -5.614840    -0.283119     0.073767
  C     -5.198594     0.998359     0.002695
  C     -5.966274     2.216219     0.093601
  C     -5.111845     3.248603     0.018541
  C     -3.791588     2.699891    -0.121628
  C     -2.605313     3.360904    -0.209515
  C     -1.305481     2.748801    -0.342152
  C     -0.841059     1.505043    -0.676626
  C      0.572310     1.577743    -0.615928
  C      0.886000     2.852441    -0.243906
  C      2.090573     3.599602    -0.003280
  C      3.370956     3.032416     0.052643
  C      4.595808     3.763215     0.153912
  C      5.586632     2.832801     0.186567
  C      4.924645     1.558798     0.105761
  C      5.610485     0.291418     0.051174
  C      5.189794    -0.989592     0.010959
  C      5.965221    -2.198056    -0.117074
  C      5.114879    -3.236999    -0.105660
  C      3.789875    -2.700884     0.036765
  C      2.605487    -3.369670     0.088012
  O      0.263595    -3.568293    -0.045275
  N     -3.601720    -1.679516     0.042774
  O     -3.871246     1.345734    -0.138127
  O     -0.265505     3.572294    -0.087483
  N      3.602638     1.685207     0.022644
  O      3.861652    -1.348205     0.110731
  H      1.458478    -0.727506     1.017489
  H     -1.289918    -0.870152     0.916283
  H     -4.741217    -4.810756    -0.301184
  H     -6.654065    -2.988422    -0.164961
  H     -7.037333     2.255310     0.193582
  H     -5.331516     4.303303     0.053915
  H      4.731834     4.834564     0.173767
  H      6.645585     3.010851     0.268348
  H      7.036090    -2.227063    -0.226424
  H      5.340138    -4.287817    -0.188725
  H      1.295814     0.806093    -0.813665
  H     -1.452271     0.655298    -0.930675
  N     -1.925008    -4.890844    -0.375275
  H     -1.002642    -5.295636    -0.367578
  H     -2.701487    -5.459241    -0.663918
  N     -7.082579    -0.408887     0.254206
  O     -7.459739    -1.054250     1.207209
  O     -7.808652     0.134748    -0.555331
  C     -2.641232     4.783151    -0.126092
  N     -2.662248     5.930589    -0.055734
  N      1.918197     4.915354     0.171619
  H      0.995563     5.317080     0.125240
  H      2.689985     5.503132     0.432826
  N      7.090025     0.407201     0.023193
  O      7.613885     0.918961     0.988339
  O      7.676249    -0.015057    -0.952736
  C      2.644292    -4.785280    -0.068841
  N      2.667498    -5.927513    -0.198992
62
id_28_30_maxcontrast_2_O_O_CNHH_COH_CCN SCF Done: -2009.50563022 A.U.
  C      1.502598     2.725370    -0.376787
  C      0.964119     1.499040    -0.706452
  C     -0.434179     1.647561    -0.650262
  C     -0.687406     2.946525    -0.291970
  C     -1.834110     3.736832    -0.005582
  C     -3.157066     3.231807     0.062034
  C     -4.322139     3.998544     0.347874
  C     -5.362852     3.111039     0.335270
  C     -4.781546     1.837580     0.037152
  C     -5.574233     0.640825    -0.109062
  C     -5.218158    -0.671869    -0.091936
  C     -6.061489    -1.796763    -0.279174
  C     -5.304524    -2.913691    -0.161063
  C     -3.968078    -2.479926     0.086949
  C     -2.827177    -3.243970     0.209678
  C     -1.502615    -2.725411     0.376667
  C     -0.964151    -1.499155     0.706631
  C      0.434150    -1.647669     0.650507
  C      0.687394    -2.946556     0.291944
  C      1.834116    -3.736822     0.005514
  C      3.157083    -3.231803    -0.061892
  C      4.322201    -3.998563    -0.347478
  C      5.362916    -3.111064    -0.334748
  C      4.781560    -1.837574    -0.036855
  C      5.574224    -0.640795     0.109304
  C      5.218144     0.671895     0.092013
  C      6.061474     1.796813     0.279111
  C      5.304516     2.913727     0.160824
  C      3.968070     2.479931    -0.087134
  C      2.827168     3.243957    -0.209952
  N     -3.458733     1.918879    -0.119586
  N      3.458726    -1.918865     0.119710
  H      1.529232     0.615754    -0.949827
  H     -1.198038     0.912788    -0.839047
  H     -4.395450     5.057418     0.548832
  H     -6.393686     3.329969     0.573775
  H     -7.117211    -1.726364    -0.483408
  H     -5.605060    -3.944489    -0.249722
  H      4.395548    -5.057463    -0.548287
  H      6.393792    -3.330028    -0.573043
  H      7.117193     1.726441     0.483371
  H      5.605054     3.944536     0.249339
  H      1.197997    -0.912937     0.839500
  H     -1.529275    -0.615920     0.950164
  N      1.600813    -5.030726    -0.237027
  H      2.346552    -5.646981    -0.506351
  H      0.657323    -5.384882    -0.217778
  N     -1.600794     5.030772     0.236750
  H     -0.657302     5.384919     0.217431
  H     -2.346538     5.647100     0.505892
  O     -0.508843    -3.605373     0.142661
  O      0.508839     3.605382    -0.142914
  O     -3.931562    -1.134589     0.145204
  O      3.931552     1.134586    -0.145207
  C     -2.963087    -4.650929     0.069689
  N     -3.067706    -5.791666    -0.045826
  C      2.963085     4.650938    -0.070187
  N      3.067712     5.791693     0.045145
  O      6.910698    -0.831974     0.263060
  H      7.055899    -1.731686     0.572301
  O     -6.910716     0.832032    -0.262703
  H     -7.055924     1.731763    -0.571884
64
id_28_30_maxcontrast_2_O_O_CNHH_COH_CNHH SCF Done: -1935.72729474 A.U.
  C     -1.383334     2.787152     0.548038
  C     -0.910129     1.473168     0.207147
  C      0.440085     1.527853     0.155136
  C      0.850532     2.857998     0.467411
  C      2.035583     3.511823     0.440993
  C      3.288019     2.906957    -0.006805
  C      4.366233     3.692598    -0.583726
  C      5.330320     2.806903    -0.921749
  C      4.827201     1.510713    -0.533632
  C      5.541224     0.348899    -0.643684
  C      5.166316    -0.988097    -0.290872
  C      5.985862    -2.049749     0.002700
  C      5.152682    -3.134494     0.326251
  C      3.862115    -2.676543     0.206902
  C      2.630670    -3.357899     0.478098
  C      1.408694    -2.917216     0.085797
  C      0.960126    -1.853543    -0.772740
  C     -0.389410    -1.898908    -0.817327
  C     -0.829996    -2.981645     0.002131
  C     -2.039025    -3.490494     0.324964
  C     -3.313391    -2.892587    -0.065132
  C     -4.496562    -3.673486    -0.315866
  C     -5.478134    -2.776728    -0.597702
  C     -4.868828    -1.476792    -0.495103
  C     -5.560351    -0.281634    -0.605255
  C     -5.138524     1.047395    -0.350166
  C     -5.887941     2.199140    -0.433938
  C     -5.057118     3.256707    -0.057045
  C     -3.825984     2.698836     0.228427
  C     -2.614638     3.363551     0.597170
  O     -0.293920     3.593545     0.765482
  N      3.561467     1.624256     0.022797
  O      3.865971    -1.373394    -0.163985
  O      0.303851    -3.611014     0.512687
  N     -3.532891    -1.596558    -0.171316
  O     -3.874484     1.359854     0.066916
  H     -1.553460     0.620975     0.056105
  H      1.138657     0.734816    -0.047189
  H      4.358631     4.759075    -0.747258
  H      6.281847     2.996168    -1.391790
  H      7.064364    -2.034212     0.032445
  H      5.432484    -4.135723     0.603576
  H     -4.563796    -4.750200    -0.301884
  H     -6.508805    -3.022030    -0.817959
  H     -6.918791     2.241776    -0.743056
  H     -5.279067     4.308954    -0.029528
  H     -1.059812    -1.251524    -1.358144
  H      1.618913    -1.163706    -1.272071
  N      2.080860     4.876891     0.697240
  H      1.242032     5.249321     1.114349
  H      2.922958     5.194388     1.152838
  O      6.820481     0.472757    -1.077029
  H      7.117486    -0.370914    -1.431830
  N      2.787120    -4.589081     1.161070
  H      3.113190    -4.467658     2.113289
  H      1.926208    -5.117261     1.165483
  N     -2.130463    -4.692538     1.014918
  H     -1.256555    -5.020122     1.397074
  H     -2.895232    -4.745678     1.671070
  O     -6.858795    -0.299815    -0.972059
  H     -7.104421    -1.192899    -1.229914
  N     -2.765016     4.752600     0.842639
  H     -3.232613     4.941368     1.721688
  H     -1.870371     5.221359     0.832634
62
id_28_30_maxcontrast_2_O_O_CNOO_CCN_CCN SCF Done: -2341.71985231 A.U.
  C     -1.062739     2.902562     0.281459
  C     -0.786399     1.635355     0.719581
  C      0.622976     1.529975     0.761447
  C      1.114019     2.736646     0.347632
  C      2.428402     3.263313     0.139773
  C      3.602513     2.607711     0.011856
  C      4.921985     3.227326    -0.109109
  C      5.798184     2.216581    -0.132562
  C      5.002814     0.983679    -0.042098
  C      5.639615    -0.323759    -0.040867
  C      5.068915    -1.559045    -0.071630
  C      5.738955    -2.837660    -0.028522
  C      4.795413    -3.791124    -0.067480
  C      3.521755    -3.129017    -0.144260
  C      2.277967    -3.663909    -0.199435
  C      1.055257    -2.909552    -0.308411
  C      0.758692    -1.612077    -0.633304
  C     -0.647281    -1.502727    -0.572085
  C     -1.117299    -2.733449    -0.199290
  C     -2.425793    -3.254564     0.034105
  C     -3.609862    -2.603398     0.071054
  C     -4.921572    -3.220877     0.240197
  C     -5.805710    -2.215180     0.194025
  C     -5.018629    -0.989416     0.009904
  C     -5.651652     0.315201    -0.097706
  C     -5.072996     1.546539    -0.118521
  C     -5.727082     2.823365    -0.282520
  C     -4.778109     3.771646    -0.256192
  C     -3.516484     3.109299    -0.061660
  C     -2.275231     3.644029     0.037252
  O      0.086024     3.576574     0.060218
  N      3.719995     1.214564     0.039454
  O      3.728925    -1.775515    -0.149271
  O     -0.079722    -3.596827    -0.055242
  N     -3.734544    -1.219790    -0.058945
  O     -3.736042     1.760386     0.019565
  H     -1.515547     0.887086     0.981231
  H      1.222949     0.687737     1.059111
  H      5.121120     4.284233    -0.171019
  H      6.872696     2.268732    -0.213135
  H      6.808653    -2.956690     0.033430
  H      4.920798    -4.862067    -0.047027
  H     -5.116635    -4.275389     0.351308
  H     -6.880351    -2.268552     0.272635
  H     -6.790667     2.944230    -0.411099
  H     -4.892097     4.839481    -0.354813
  H     -1.265385    -0.645953    -0.773930
  H      1.473276    -0.843845    -0.878385
  N      2.484631     4.746781     0.118512
  O      2.063303     5.305451     1.104939
  O      2.955310     5.277470    -0.863244
  C      7.069754    -0.326241     0.005535
  N      8.218315    -0.332203     0.041904
  C      2.185754    -5.087821    -0.135923
  N      2.149987    -6.234420    -0.088265
  N     -2.468340    -4.711916     0.300688
  O     -2.029345    -5.067979     1.368700
  O     -2.949001    -5.417859    -0.557210
  C     -7.078110     0.316751    -0.205674
  N     -8.224149     0.319760    -0.290453
  C     -2.172563     5.059522    -0.125234
  N     -2.129780     6.198550    -0.263459
60
id_28_30_maxcontrast_2_O_O_COH_CCN_CCN SCF Done: -2083.22880441 A.U.
  C     -1.479436    -2.708353    -0.307802
  C     -0.994708    -1.486211    -0.685270
  C      0.417753    -1.584056    -0.645715
  C      0.711040    -2.852606    -0.241523
  C      1.899388    -3.618780     0.014768
  C      3.178141    -3.123509     0.074032
  C      4.360849    -3.923466     0.249077
  C      5.396681    -3.054558     0.219713
  C      4.808525    -1.741830     0.041443
  C      5.619152    -0.534995    -0.039760
  C      5.245169     0.768968    -0.034169
  C      6.086925     1.934060    -0.150938
  C      5.298362     3.019523    -0.103289
  C      3.946386     2.553203     0.049936
  C      2.796578     3.271873     0.136537
  C      1.479516     2.708392     0.308208
  C      0.994857     1.486487     0.686445
  C     -0.417636     1.584379     0.647246
  C     -0.710956     2.852570     0.242027
  C     -1.899395     3.618837    -0.013622
  C     -3.178136     3.123572    -0.072900
  C     -4.360865     3.923602    -0.247528
  C     -5.396681     3.054664    -0.218832
  C     -4.808503     1.741799    -0.041463
  C     -5.619184     0.534916     0.038846
  C     -5.245234    -0.769072     0.033022
  C     -6.087058    -1.934178     0.149197
  C     -5.298463    -3.019637     0.101903
  C     -3.946418    -2.553306    -0.050618
  C     -2.796532    -3.271937    -0.136759
  O     -0.449524    -3.548837    -0.047377
  N      3.494588    -1.782256    -0.044870
  O      3.947473     1.193557     0.092965
  O      0.449557     3.548784     0.047561
  N     -3.494586     1.782217     0.045085
  O     -3.947483    -1.193651    -0.093517
  H     -1.593243    -0.630593    -0.950382
  H      1.152357    -0.833923    -0.881079
  H      4.386066    -4.994862     0.365599
  H      6.449343    -3.271866     0.312757
  H      7.158679     1.893355    -0.262700
  H      5.579374     4.058605    -0.164476
  H     -4.386058     4.995072    -0.363384
  H     -6.449331     3.271959    -0.312025
  H     -7.158881    -1.893501     0.260295
  H     -5.579510    -4.058719     0.162913
  H     -1.152145     0.834357     0.883234
  H      1.593391     0.630996     0.951968
  O      1.730462    -4.926375     0.217088
  H      0.793773    -5.157678     0.156919
  C      7.033834    -0.741290    -0.140503
  N      8.169061    -0.899811    -0.219629
  C      2.893725     4.689521     0.024969
  N      2.968750     5.832687    -0.067390
  O     -1.730479     4.926476    -0.215615
  H     -0.793811     5.157799    -0.155178
  C     -7.033933     0.741177     0.138825
  N     -8.169210     0.899657     0.217309
  C     -2.893653    -4.689579    -0.025141
  N     -2.968690    -5.832738     0.067285
62
id_28_30_maxcontrast_2_O_O_COH_CCN_CNOO SCF Done: -2307.74374797 A.U.
  C     -1.644195    -2.657751    -0.321924
  C     -1.094554    -1.477797    -0.749026
  C      0.305948    -1.637257    -0.642971
  C      0.515567    -2.896153    -0.148562
  C      1.674138    -3.687821     0.146325
  C      2.983852    -3.257156     0.124260
  C      4.134157    -4.113752     0.254958
  C      5.212981    -3.305951     0.130116
  C      4.687364    -1.972657    -0.057626
  C      5.560585    -0.816630    -0.210419
  C      5.267623     0.506632    -0.200674
  C      6.187300     1.611956    -0.307669
  C      5.488066     2.749357    -0.192569
  C      4.101643     2.378460    -0.025851
  C      2.995898     3.133699     0.154885
  C      1.644195     2.657751     0.321924
  C      1.094554     1.477797     0.749026
  C     -0.305948     1.637257     0.642971
  C     -0.515567     2.896153     0.148562
  C     -1.674138     3.687821    -0.146325
  C     -2.983852     3.257156    -0.124260
  C     -4.134157     4.113752    -0.254958
  C     -5.212981     3.305951    -0.130116
  C     -4.687364     1.972657     0.057626
  C     -5.560585     0.816630     0.210419
  C     -5.267623    -0.506632     0.200674
  C     -6.187300    -1.611956     0.307669
  C     -5.488066    -2.749357     0.192569
  C     -4.101643    -2.378460     0.025851
  C     -2.995898    -3.133699    -0.154885
  N      3.370074    -1.945509    -0.064419
  N     -3.370074     1.945509     0.064419
  H     -1.639133    -0.611869    -1.087014
  H      1.084802    -0.939232    -0.897894
  H      4.159010    -5.187134     0.383078
  H      6.254799    -3.584074     0.158197
  H      7.250100     1.499582    -0.451207
  H      5.843886     3.763020    -0.232592
  H     -4.159010     5.187134    -0.383078
  H     -6.254799     3.584074    -0.158197
  H     -7.250100    -1.499582     0.451207
  H     -5.843886    -3.763020     0.232592
  H     -1.084802     0.939232     0.897894
  H      1.639133     0.611869     1.087014
  O      0.676362     3.513939    -0.051836
  O     -0.676362    -3.513939     0.051836
  O      4.007296     1.015359    -0.039561
  O     -4.007296    -1.015359     0.039561
  C     -6.954007     1.111974     0.367068
  N     -8.071350     1.349470     0.491370
  C      6.954007    -1.111974    -0.367068
  N      8.071350    -1.349470    -0.491370
  O     -1.365764     4.949669    -0.440176
  H     -2.157430     5.432680    -0.699970
  O      1.365764    -4.949669     0.440176
  H      2.157430    -5.432680     0.699970
  N      3.181560     4.588755     0.245040
  O      2.511901     5.171917     1.068168
  O      3.999312     5.112201    -0.490420
  N     -3.181560    -4.588755    -0.245040
  O     -3.999312    -5.112201     0.490420
  O     -2.511901    -5.171917    -1.068168
62
id_28_30_maxcontrast_2_O_S_CCN_CCN_CNHH SCF Done: -2689.48010202 A.U.
  C     -0.522002    -3.055511    -0.073814
  C     -0.170348    -1.818208    -0.612932
  C      1.206635    -1.739578    -0.617755
  C      1.686031    -2.951020    -0.100471
  C      2.985573    -3.451665     0.108366
  C      4.134243    -2.643934     0.035675
  C      5.511414    -3.162189     0.190900
  C      6.320530    -2.102771     0.108216
  C      5.440346    -0.934127    -0.071004
  C      5.840681     0.376693    -0.085307
  C      4.944134     1.511648    -0.116948
  C      5.308344     2.838376     0.010142
  C      4.218695     3.716429    -0.009404
  C      3.008842     3.075225    -0.160180
  C      1.714629     3.706483    -0.232215
  C      0.522002     3.055511     0.073814
  C      0.170348     1.818208     0.612932
  C     -1.206635     1.739578     0.617755
  C     -1.686031     2.951020     0.100471
  C     -2.985573     3.451665    -0.108366
  C     -4.134243     2.643934    -0.035675
  C     -5.511414     3.162189    -0.190900
  C     -6.320530     2.102771    -0.108216
  C     -5.440346     0.934127     0.071004
  C     -5.840681    -0.376693     0.085307
  C     -4.944134    -1.511648     0.116948
  C     -5.308344    -2.838376    -0.010142
  C     -4.218695    -3.716429     0.009404
  C     -3.008842    -3.075225     0.160180
  C     -1.714629    -3.706483     0.232215
  N      4.135155    -1.323421    -0.137772
  N     -4.135155     1.323421     0.137772
  H     -0.855875    -1.070834    -0.976735
  H      1.834952    -0.940867    -0.965080
  H      5.771722    -4.198475     0.343303
  H      7.396875    -2.068876     0.178689
  H      6.336338     3.147022     0.135482
  H      4.317170     4.784752     0.131412
  H     -5.771722     4.198475    -0.343303
  H     -7.396875     2.068876    -0.178689
  H     -6.336338    -3.147022    -0.135482
  H     -4.317170    -4.784752    -0.131412
  H     -1.834952     0.940867     0.965080
  H      0.855875     1.070834     0.976735
  N      1.655723     4.992030    -0.612882
  H      2.445259     5.425280    -1.059642
  H      0.760218     5.454100    -0.664225
  N     -1.655723    -4.992030     0.612882
  H     -0.760218    -5.454100     0.664225
  H     -2.445259    -5.425280     1.059642
  O     -0.641086     3.741918    -0.212751
  O      0.641086    -3.741918     0.212751
  C      7.232474     0.675008     0.001309
  N      8.349456     0.940756     0.069110
  C     -7.232474    -0.675008    -0.001309
  N     -8.349456    -0.940756    -0.069110
  C     -3.110441     4.825798    -0.449887
  N     -3.195281     5.940234    -0.725509
  C      3.110441    -4.825798     0.449887
  N      3.195281    -5.940234     0.725509
  S      3.229754     1.353188    -0.279946
  S     -3.229754    -1.353188     0.279946
62
id_28_30_maxcontrast_2_O_S_CNHH_CCN_CCN SCF Done: -2689.48868379 A.U.
  C     -0.592053     2.969742     0.331105
  C     -0.184647     1.744359     0.791960
  C      1.225071     1.730151     0.716753
  C      1.603643     2.939200     0.214167
  C      2.869843     3.563736    -0.071772
  C      4.075177     2.851379    -0.072988
  C      5.401764     3.382918    -0.162780
  C      6.243502     2.310166    -0.110928
  C      5.396687     1.158447    -0.003443
  C      5.820233    -0.226680     0.051528
  C      4.992399    -1.307048     0.021668
  C      5.389580    -2.691814     0.099073
  C      4.372646    -3.568577     0.037270
  C      3.076875    -2.945999    -0.096429
  C      1.880130    -3.604669    -0.152086
  C      0.592068    -2.969902    -0.330154
  C      0.184656    -1.744385    -0.790994
  C     -1.224894    -1.730053    -0.715788
  C     -1.603645    -2.939200    -0.213435
  C     -2.869906    -3.563763     0.071938
  C     -4.075270    -2.851437     0.072779
  C     -5.401907    -3.382808     0.164175
  C     -6.243558    -2.309993     0.111916
  C     -5.396668    -1.158462     0.002683
  C     -5.820255     0.226718    -0.052847
  C     -4.992408     1.307045    -0.023130
  C     -5.389531     2.691926    -0.100366
  C     -4.372620     3.568627    -0.037561
  C     -3.076821     2.945850     0.096497
  C     -1.880245     3.604682     0.153017
  O      0.492654     3.705104    -0.012702
  N      4.113154     1.486517     0.024541
  S      3.240539    -1.195402    -0.136065
  O     -0.492771    -3.705233     0.013327
  N     -4.113282    -1.486789    -0.026162
  S     -3.240420     1.195380     0.135051
  H     -0.811554     0.957117     1.171908
  H      1.898630     0.940958     0.997045
  H      5.692882     4.421694    -0.221798
  H      7.322163     2.312518    -0.141769
  H      6.430342    -2.966841     0.203177
  H      4.480869    -4.643261     0.079625
  H     -5.693473    -4.421382     0.224645
  H     -7.322193    -2.312161     0.143635
  H     -6.430212     2.966981    -0.205094
  H     -4.480699     4.643325    -0.079424
  H     -1.898680    -0.940905    -0.995637
  H      0.811810    -0.957290    -1.170815
  N      2.826459     4.875996    -0.329745
  H      1.947293     5.367742    -0.310996
  H      3.650689     5.369202    -0.625829
  C      7.227486    -0.472676     0.138639
  N      8.358195    -0.666149     0.206817
  C      1.868135    -5.024467    -0.006860
  N      1.850807    -6.167725     0.114131
  N     -2.826504    -4.875838     0.330548
  H     -1.947605    -5.367979     0.311441
  H     -3.651344    -5.369149     0.624715
  C     -7.227467     0.472629    -0.140553
  N     -8.358156     0.666045    -0.209261
  C     -1.868104     5.024553     0.008746
  N     -1.850565     6.167895    -0.111499
64
id_28_30_maxcontrast_2_O_S_CNOO_CCN_CNHH SCF Done: -2914.00865978 A.U.
  C      0.185327    -3.030520    -0.220548
  C      0.308266    -1.763492    -0.779529
  C      1.657015    -1.453201    -0.800503
  C      2.338942    -2.554739    -0.269297
  C      3.717175    -2.784313    -0.039097
  C      4.674808    -1.755100    -0.047102
  C      6.150082    -1.929025    -0.000757
  C      6.670554    -0.701469    -0.045858
  C      5.530825     0.226185    -0.103069
  C      5.612912     1.593090    -0.068507
  C      4.482679     2.494238    -0.034253
  C      4.548956     3.866086     0.118163
  C      3.293903     4.481879     0.131641
  C      2.251795     3.592707    -0.016731
  C      0.853881     3.931514    -0.064605
  C     -0.178283     3.032666     0.216019
  C     -0.291490     1.728783     0.686639
  C     -1.637092     1.412740     0.702008
  C     -2.331505     2.548880     0.260661
  C     -3.722906     2.789855     0.150160
  C     -4.680362     1.760240     0.166084
  C     -6.152243     1.928391     0.039933
  C     -6.665143     0.697611     0.004015
  C     -5.524134    -0.226667     0.085878
  C     -5.602419    -1.591579    -0.012535
  C     -4.473642    -2.493246    -0.048654
  C     -4.538911    -3.858453    -0.259329
  C     -3.286177    -4.477085    -0.265485
  C     -2.246032    -3.597463    -0.054333
  C     -0.851469    -3.938735     0.015930
  O      1.443003    -3.491446     0.078930
  N      4.354136    -0.462792    -0.133278
  S      2.843001     1.962015    -0.167582
  O     -1.443757     3.513622    -0.022657
  N     -4.355904     0.464579     0.203330
  S     -2.837292    -1.973119     0.151866
  H     -0.498308    -1.155367    -1.155438
  H      2.132100    -0.561724    -1.163728
  H      6.664409    -2.870763     0.065597
  H      7.710575    -0.414061    -0.030656
  H      5.486399     4.391299     0.231600
  H      3.158574     5.543519     0.291015
  H     -6.669092     2.869751    -0.005606
  H     -7.700120     0.406718    -0.089045
  H     -5.474338    -4.374981    -0.419507
  H     -3.147680    -5.531524    -0.464920
  H     -2.107042     0.500637     1.014889
  H      0.519998     1.092408     0.999521
  N      4.130906    -4.143144     0.235060
  O      3.457909    -5.058096    -0.218572
  O      5.135848    -4.320664     0.906778
  C      6.901439     2.203101    -0.015005
  N      7.927832     2.720200     0.026871
  N      0.508499     5.183170    -0.393784
  H      1.181697     5.806508    -0.804555
  H     -0.471041     5.429000    -0.437073
  N     -4.162856     4.164267     0.007284
  O     -3.449183     4.943428    -0.605590
  O     -5.225412     4.485834     0.515767
  C     -6.888376    -2.196667    -0.138460
  N     -7.912408    -2.709934    -0.241237
  N     -0.511512    -5.196351     0.322855
  H     -1.190516    -5.834122     0.700916
  H      0.464681    -5.458276     0.330645
62
id_28_30_maxcontrast_2_O_Se_CCN_CCN_CNHH SCF Done: -6696.32591773 A.U.
  C      0.310770    -3.087569     0.339047
  C      0.017994    -1.910022     0.978370
  C     -1.381042    -1.779446     0.976833
  C     -1.880335    -2.894790     0.350942
  C     -3.216566    -3.350526     0.070506
  C     -4.308541    -2.514758     0.052454
  C     -5.702513    -2.957116    -0.144336
  C     -6.454471    -1.853337    -0.110388
  C     -5.519107    -0.727204     0.075444
  C     -5.856288     0.627269     0.051643
  C     -4.884184     1.657450     0.044653
  C     -5.131690     3.033755    -0.055008
  C     -4.012603     3.839983    -0.100479
  C     -2.780687     3.184432    -0.043150
  C     -1.518586     3.797926    -0.037279
  C     -0.310777     3.087556    -0.338809
  C     -0.018037     1.909922    -0.978001
  C      1.380987     1.779449    -0.976750
  C      1.880333     2.894840    -0.350974
  C      3.216592     3.350581    -0.070728
  C      4.308556     2.514790    -0.052749
  C      5.702555     2.957129     0.143803
  C      6.454489     1.853332     0.109827
  C      5.519069     0.727203    -0.075738
  C      5.856220    -0.627284    -0.051907
  C      4.884117    -1.657441    -0.044689
  C      5.131681    -3.033762     0.054956
  C      4.012640    -3.839994     0.100707
  C      2.780692    -3.184435     0.043677
  C      1.518627    -3.797927     0.037587
  O     -0.857700    -3.698403    -0.026508
  N     -4.260322    -1.159658     0.195645
  Se    -3.051451     1.306477     0.103108
  O      0.857732     3.698468     0.026505
  N      4.260273     1.159671    -0.195768
  Se     3.051414    -1.306519    -0.102664
  H      0.725667    -1.236433     1.431406
  H     -1.975518    -0.992632     1.402618
  H     -6.014607    -3.981003    -0.282321
  H     -7.524485    -1.763001    -0.219344
  H     -6.141724     3.415634    -0.117334
  H     -4.094719     4.913201    -0.230554
  H      6.014697     3.981024     0.281626
  H      7.524517     1.762983     0.218630
  H      6.141757    -3.415572     0.117034
  H      4.094730    -4.913215     0.230756
  H      1.975436     0.992622    -1.402539
  H     -0.725744     1.236250    -1.430855
  C     -3.376750    -4.737892    -0.206992
  N     -3.480034    -5.861496    -0.431656
  C     -7.226565     1.002853    -0.035904
  N     -8.329438     1.324476    -0.104770
  N     -1.375902     5.098887     0.254838
  H     -2.130347     5.618056     0.669620
  H     -0.458818     5.518258     0.236672
  C      3.376857     4.737955     0.206674
  N      3.480216     5.861567     0.431257
  C      7.226516    -1.002861     0.035421
  N      8.329404    -1.324462     0.104122
  N      1.375972    -5.098902    -0.254583
  H      2.130400    -5.618006    -0.669491
  H      0.458856    -5.518224    -0.236571
62
id_28_30_maxcontrast_2_O_Se_CNHH_CCN_CCN SCF Done: -6696.33809067 A.U.
  C      0.548992    -3.072377     0.433700
  C      0.111050    -1.941604     1.069625
  C     -1.297594    -1.935640     0.963518
  C     -1.642020    -3.056586     0.269896
  C     -2.894896    -3.652366    -0.119229
  C     -4.097632    -2.939364    -0.105198
  C     -5.423076    -3.466171    -0.221876
  C     -6.266870    -2.396609    -0.131870
  C     -5.423098    -1.249465     0.018830
  C     -5.836521     0.139852     0.101861
  C     -4.983359     1.195736     0.057983
  C     -5.339152     2.590428     0.153693
  C     -4.333298     3.478020     0.059284
  C     -3.013829     2.919892    -0.124668
  C     -1.859858     3.642900    -0.191215
  C     -0.549016     3.072366    -0.433776
  C     -0.111189     1.941237    -1.069098
  C      1.297508     1.935434    -0.963424
  C      1.642055     3.056759    -0.270542
  C      2.895000     3.652567     0.118585
  C      4.097669     2.939486     0.104662
  C      5.423168     3.466309     0.220832
  C      6.266904     2.396696     0.131064
  C      5.423089     1.249489    -0.018965
  C      5.836495    -0.139813    -0.101570
  C      4.983352    -1.195736    -0.057850
  C      5.339200    -2.590420    -0.153069
  C      4.333361    -3.478033    -0.058628
  C      3.013832    -2.919918     0.124887
  C      1.859873    -3.642962     0.191447
  O     -0.513755    -3.763537    -0.043946
  N     -4.139908    -1.576089     0.043051
  Se    -3.107880     1.013140    -0.175350
  O      0.513823     3.763850     0.043220
  N      4.139903     1.576162    -0.043244
  Se     3.107741    -1.013215     0.175259
  H      0.718332    -1.223467     1.593174
  H     -1.989242    -1.212310     1.355929
  H     -5.710518    -4.503731    -0.311852
  H     -7.345483    -2.398429    -0.164499
  H     -6.372765     2.878342     0.298504
  H     -4.477426     4.549204     0.113613
  H      5.710798     4.503840     0.310550
  H      7.345525     2.398501     0.163549
  H      6.372859    -2.878341    -0.297561
  H      4.477502    -4.549232    -0.112685
  H      1.989017     1.211955    -1.355792
  H     -0.718481     1.222754    -1.592151
  N     -2.841034    -4.939000    -0.484116
  H     -1.964734    -5.435655    -0.463678
  H     -3.646288    -5.394972    -0.876862
  C     -7.237953     0.401869     0.224950
  N     -8.364188     0.608939     0.322041
  C     -1.902097     5.056903     0.008521
  N     -1.926291     6.194386     0.174406
  N      2.841211     4.939268     0.483104
  H      1.964921     5.435964     0.462647
  H      3.646422     5.395264     0.875925
  C      7.237979    -0.401888    -0.224102
  N      8.364243    -0.609040    -0.320695
  C      1.902165    -5.057019    -0.007890
  N      1.926398    -6.194553    -0.173420
64
id_28_30_maxcontrast_2_O_Se_CNHH_CCN_CNOO SCF Done: -6920.87148752 A.U.
  C     -0.966146     3.044468     0.453215
  C     -0.419584     2.039021     1.200245
  C      0.984095     2.124809     1.034533
  C      1.208327     3.177778     0.199731
  C      2.384851     3.894525    -0.232106
  C      3.665267     3.341301    -0.186771
  C      4.910986     4.031421    -0.329945
  C      5.885726     3.086352    -0.196272
  C      5.196940     1.847201     0.006357
  C      5.791757     0.530264     0.126398
  C      5.089402    -0.631071     0.113005
  C      5.646702    -1.957223     0.190360
  C      4.791813    -2.989220     0.095057
  C      3.395427    -2.635656    -0.060498
  C      2.330266    -3.464893    -0.188290
  C      0.966122    -3.044564    -0.453251
  C      0.419519    -2.039098    -1.200193
  C     -0.984169    -2.124860    -1.034304
  C     -1.208319    -3.177796    -0.199456
  C     -2.384801    -3.894347     0.232865
  C     -3.665243    -3.341161     0.187413
  C     -4.910927    -4.031235     0.330966
  C     -5.885693    -3.086247     0.196872
  C     -5.196945    -1.847179    -0.006282
  C     -5.791784    -0.530297    -0.126775
  C     -5.089486     0.631062    -0.113480
  C     -5.646680     1.957222    -0.191028
  C     -4.791760     2.989173    -0.095487
  C     -3.395418     2.635581     0.060337
  C     -2.330206     3.464787     0.188033
  O      0.019984     3.733868    -0.166073
  N      3.881922     2.002558     0.022852
  Se     3.205108    -0.723263    -0.083720
  O     -0.019920    -3.733958     0.166154
  N     -3.881917    -2.002513    -0.022785
  Se    -3.205132     0.723266     0.083792
  H     -0.954890     1.346674     1.827721
  H      1.746351     1.517530     1.490020
  H      5.060586     5.092616    -0.466288
  H      6.955152     3.225676    -0.232624
  H      6.714549    -2.089718     0.311855
  H      5.102642    -4.019891     0.138554
  H     -5.060494    -5.092371     0.467810
  H     -6.955112    -3.225589     0.233342
  H     -6.714491     2.089760    -0.312797
  H     -5.102539     4.019862    -0.139023
  H     -1.746428    -1.517543    -1.489724
  H      0.954797    -1.346765    -1.827710
  N      2.168791     5.143769    -0.658281
  H      1.246670     5.546228    -0.596864
  H      2.915269     5.690886    -1.050648
  C      7.217707     0.462888     0.232402
  N      8.362722     0.414321     0.316306
  N      2.500711    -4.924482    -0.117861
  O      3.411093    -5.377965     0.549265
  O      1.702594    -5.602291    -0.739809
  N     -2.168693    -5.143380     0.659611
  H     -1.246622    -5.545931     0.598053
  H     -2.915175    -5.690336     1.052197
  C     -7.217719    -0.462992    -0.233106
  N     -8.362717    -0.414466    -0.317269
  N     -2.500703     4.924387     0.117364
  O     -1.702853     5.602371     0.739429
  O     -3.410954     5.377644    -0.550109
62
id_28_30_maxcontrast_2_O_Se_CNHH_CF_CNOO SCF Done: -6934.92573169 A.U.
  C      1.138637    -3.090649     0.455717
  C      0.553151    -2.115381     1.217541
  C     -0.844095    -2.242801     1.044950
  C     -1.031073    -3.291110     0.192725
  C     -2.177584    -4.041418    -0.243603
  C     -3.483593    -3.533510    -0.176921
  C     -4.708934    -4.258450    -0.309176
  C     -5.710836    -3.340199    -0.157517
  C     -5.051669    -2.089546     0.044965
  C     -5.663890    -0.798344     0.172996
  C     -5.061622     0.406755     0.161772
  C     -5.718087     1.674343     0.246878
  C     -4.944241     2.774440     0.139919
  C     -3.532115     2.533730    -0.037733
  C     -2.521177     3.442237    -0.184240
  C     -1.138649     3.090711    -0.455610
  C     -0.553321     2.114830    -1.216847
  C      0.843910     2.242484    -1.044797
  C      1.031129     3.291443    -0.193411
  C      2.177728     4.041948     0.242252
  C      3.483674     3.533850     0.175799
  C      4.709106     4.258696     0.307645
  C      5.710900     3.340258     0.156420
  C      5.051569     2.089585    -0.045419
  C      5.663723     0.798298    -0.172971
  C      5.061464    -0.406801    -0.161488
  C      5.718143    -1.674343    -0.246154
  C      4.944446    -2.774526    -0.139094
  C      3.532237    -2.533955     0.038279
  C      2.521269    -3.442422     0.184823
  O      0.177610    -3.800201    -0.178499
  N     -3.728649    -2.208528     0.043205
  Se    -3.192023     0.651335    -0.065668
  O     -0.177503     3.800885     0.177625
  N      3.728573     2.208706    -0.043655
  Se     3.191897    -0.651561     0.065721
  H      1.063091    -1.415478     1.857340
  H     -1.628241    -1.666894     1.504281
  H     -4.829723    -5.322867    -0.449825
  H     -6.775795    -3.507117    -0.183150
  H     -6.790431     1.722304     0.383789
  H     -5.330625     3.777872     0.190744
  H      4.830117     5.323139     0.447938
  H      6.775876     3.507067     0.182001
  H      6.790522    -1.722080    -0.382851
  H      5.330889    -3.777940    -0.189634
  H      1.627968     1.666224    -1.503836
  H     -1.063336     1.414491    -1.856097
  N     -1.924818    -5.270718    -0.698295
  H     -0.986037    -5.638011    -0.660257
  H     -2.656182    -5.833058    -1.097909
  F     -7.004937    -0.827167     0.278961
  N     -2.776667     4.876249    -0.121758
  O     -3.775941     5.278954     0.449260
  O     -1.959569     5.612258    -0.653441
  N      1.925087     5.271563     0.696156
  H      0.986291     5.638814     0.658167
  H      2.656522     5.834113     1.095328
  F      7.004790     0.827056    -0.278765
  N      2.776724    -4.876467     0.123222
  O      1.958733    -5.612247     0.653866
  O      3.776886    -5.279456    -0.446053
64
id_28_30_maxcontrast_2_O_Se_CNOO_CCN_CNHH SCF Done: -6920.85817118 A.U.
  C     -0.372696    -3.025508    -0.084928
  C     -0.012171    -2.005964    -0.928098
  C      1.393741    -2.016590    -0.993456
  C      1.819255    -3.051470    -0.199753
  C      3.131105    -3.551155     0.130745
  C      4.260748    -2.770245     0.141466
  C      5.665293    -3.221468     0.295157
  C      6.419992    -2.125594     0.199074
  C      5.491316    -0.997220     0.007265
  C      5.850511     0.345403    -0.064989
  C      4.900506     1.396942    -0.136621
  C      5.192700     2.765134    -0.164670
  C      4.099293     3.607066    -0.208246
  C      2.850713     2.986152    -0.212108
  C      1.611928     3.641952    -0.290863
  C      0.372696     3.025508     0.084928
  C      0.012171     2.005964     0.928098
  C     -1.393741     2.016590     0.993456
  C     -1.819255     3.051470     0.199753
  C     -3.131105     3.551155    -0.130745
  C     -4.260748     2.770245    -0.141466
  C     -5.665293     3.221468    -0.295157
  C     -6.419992     2.125594    -0.199074
  C     -5.491316     0.997220    -0.007265
  C     -5.850511    -0.345403     0.064989
  C     -4.900506    -1.396942     0.136621
  C     -5.192700    -2.765134     0.164670
  C     -4.099293    -3.607066     0.208246
  C     -2.850713    -2.986152     0.212108
  C     -1.611928    -3.641952     0.290863
  N      4.223418    -1.418908    -0.045345
  N     -4.223418     1.418908     0.045345
  H     -0.680826    -1.362932    -1.475870
  H      2.033910    -1.368855    -1.564252
  H      5.976142    -4.238086     0.455520
  H      7.494642    -2.045465     0.260191
  H      6.214370     3.118665    -0.134104
  H      4.213646     4.684825    -0.185379
  H     -5.976142     4.238086    -0.455520
  H     -7.494642     2.045465    -0.260191
  H     -6.214370    -3.118665     0.134104
  H     -4.213646    -4.684825     0.185379
  H     -2.033910     1.368855     1.564252
  H      0.680826     1.362932     1.475870
  N      1.516169     4.905782    -0.719971
  H      2.294816     5.364570    -1.160475
  H      0.621292     5.373670    -0.700605
  N     -1.516169    -4.905782     0.719971
  H     -0.621292    -5.373670     0.700605
  H     -2.294816    -5.364570     1.160475
  N     -3.216934     4.978481    -0.394337
  O     -2.363668     5.695569     0.107126
  O     -4.120685     5.393967    -1.098344
  N      3.216934    -4.978481     0.394337
  O      4.120685    -5.393967     1.098344
  O      2.363668    -5.695569    -0.107126
  Se    -3.057655    -1.095650     0.165211
  Se     3.057655     1.095650    -0.165211
  O     -0.749123     3.655941    -0.360264
  O      0.749123    -3.655941     0.360264
  C      7.229194     0.699615    -0.026026
  N      8.338006     1.006264     0.001820
  C     -7.229194    -0.699615     0.026026
  N     -8.338006    -1.006264    -0.001820
64
id_28_30_maxcontrast_2_Se_NH_CCN_CCN_CNHH SCF Done: -6656.60447899 A.U.
  C      0.631180    -2.645825    -0.424240
  C      1.051738    -2.897374     0.888308
  C      0.090143    -2.779892     1.865528
  C     -1.188860    -2.403639     1.426286
  C     -2.366450    -2.383274     2.194809
  C     -3.593361    -1.930581     1.678522
  C     -4.928391    -2.343829     2.127094
  C     -5.793776    -1.851728     1.227626
  C     -5.000371    -1.043080     0.296881
  C     -5.488782    -0.180624    -0.650508
  C     -4.729020     0.899100    -1.235512
  C     -5.160619     1.863972    -2.149085
  C     -4.183115     2.850350    -2.203419
  C     -3.150791     2.480134    -1.338248
  C     -2.030697     3.280426    -0.931217
  C     -0.812660     2.789154    -0.458675
  C     -0.204219     1.561177    -0.745710
  C      1.090908     1.397382    -0.303913
  C      1.647359     2.483557     0.393845
  C      2.937632     2.649538     0.934102
  C      4.026599     1.753159     0.812172
  C      5.395681     2.113376     1.231279
  C      6.187347     1.103249     0.854942
  C      5.312419     0.112869     0.223372
  C      5.717023    -1.056371    -0.368344
  C      4.805086    -1.985589    -0.992387
  C      5.026831    -3.035304    -1.888285
  C      3.776933    -3.521393    -2.272269
  C      2.810413    -2.791476    -1.577999
  C      1.380621    -2.873336    -1.580688
  Se    -1.192367    -2.104789    -0.434705
  N     -3.667485    -1.145187     0.604924
  N     -3.497750     1.267914    -0.790507
  Se     0.384365     3.875612     0.533184
  N      4.004126     0.548312     0.251912
  N      3.470852    -1.879908    -0.798397
  H      2.058707    -3.230824     1.103535
  H      0.276353    -2.995180     2.908963
  H     -5.132869    -2.964501     2.986130
  H     -6.867094    -1.962447     1.199069
  H     -6.098294     1.839611    -2.680343
  H     -4.191948     3.731974    -2.825007
  H      5.673302     3.035214     1.718619
  H      7.256190     1.007331     0.968588
  H      5.993277    -3.386345    -2.212483
  H      3.583331    -4.355647    -2.928633
  H      1.675499     0.514641    -0.496909
  H     -0.711476     0.806139    -1.331479
  H     -3.013311     0.727078    -0.077467
  C     -2.329064    -2.944559     3.501302
  N     -2.290729    -3.399226     4.558041
  C     -6.872395    -0.234953    -0.990647
  N     -7.982968    -0.275913    -1.286140
  N     -2.224475     4.616722    -1.000554
  H     -3.150871     4.993556    -1.103808
  H     -1.444265     5.253382    -0.989952
  C      3.195612     3.886608     1.593079
  N      3.360191     4.899609     2.115622
  C      7.105332    -1.371482    -0.431094
  N      8.220997    -1.642170    -0.496436
  N      0.777825    -3.160712    -2.751582
  H     -0.171602    -3.496511    -2.773133
  H      1.307513    -3.158605    -3.607195
  H      3.097824    -1.071372    -0.296436
62
id_28_30_maxcontrast_2_Se_NH_CCN_CNOO_CF SCF Done: -6968.89601974 A.U.
  C      1.054155     2.973249    -0.219250
  C      0.408673     1.846689    -0.659847
  C     -0.922529     1.704266    -0.212050
  C     -1.373526     2.706234     0.608268
  C     -2.700021     2.931265     1.152525
  C     -3.851131     2.252880     0.870165
  C     -5.179122     2.744698     1.253001
  C     -6.066323     1.976342     0.619114
  C     -5.280633     0.952910    -0.098620
  C     -5.842367    -0.159729    -0.789023
  C     -5.168646    -1.356964    -1.020252
  C     -5.665738    -2.626558    -1.520533
  C     -4.675255    -3.530561    -1.408484
  C     -3.506988    -2.871711    -0.882958
  C     -2.337880    -3.482258    -0.598782
  C     -1.054296    -2.973211    -0.219002
  C     -0.408153    -1.847659    -0.661165
  C      0.923206    -1.705449    -0.213683
  C      1.373677    -2.706590     0.607915
  C      2.700167    -2.931708     1.152140
  C      3.851261    -2.253229     0.869935
  C      5.179252    -2.745070     1.252743
  C      6.066458    -1.976546     0.619085
  C      5.280744    -0.952967    -0.098431
  C      5.842478     0.159828    -0.788534
  C      5.168658     1.356972    -1.019909
  C      5.665705     2.626484    -1.520406
  C      4.675120     3.530421    -1.408696
  C      3.506860     2.871601    -0.883148
  C      2.337690     3.482187    -0.599213
  Se    -0.046593     4.002193     0.887888
  N     -3.978147     1.119385     0.082393
  N     -3.860303    -1.533388    -0.709144
  Se     0.046066    -4.001380     0.889345
  N      3.978257    -1.119509     0.082483
  N      3.860278     1.533355    -0.708928
  H      0.863677     1.166764    -1.368295
  H     -1.579480     0.910267    -0.527922
  H     -5.368296     3.598477     1.884610
  H     -7.138750     2.057338     0.619586
  H     -6.668465    -2.786082    -1.868136
  H     -4.709008    -4.576121    -1.667565
  H      5.368413    -3.598998     1.884155
  H      7.138891    -2.057489     0.619601
  H      6.668471     2.786043    -1.867891
  H      4.708813     4.575927    -1.668004
  H      1.580523    -0.912259    -0.530842
  H     -0.862802    -1.168463    -1.370571
  H     -3.335953    -0.785233    -0.258894
  C     -2.825928     4.071029     2.012616
  N     -2.883184     4.987398     2.704240
  N     -7.230750    -0.051811    -1.192862
  O     -7.660791     1.067979    -1.415634
  O     -7.901899    -1.065083    -1.306509
  F     -2.370006    -4.829892    -0.674333
  C      2.826077    -4.071533     2.012137
  N      2.883334    -4.987926     2.703730
  N      7.231000     0.052190    -1.191970
  O      7.661158    -1.067464    -1.415185
  O      7.902123     1.065577    -1.304775
  F      2.369786     4.829797    -0.675194
  H      3.335849     0.785232    -0.258737
56
id_28_30_maxcontrast_2_Se_NH_CH_CH_CH SCF Done: -6176.98030266 A.U.
  C      1.294865    -3.117581     0.101507
  C      2.661909    -3.533547     0.027982
  C      3.822282    -2.831713     0.029188
  N      4.015743    -1.453693     0.063988
  C      5.327175    -1.283164     0.053953
  C      6.007118    -0.029471     0.053202
  C      5.419638     1.192476     0.005372
  C      6.092489     2.480379    -0.006111
  C      5.159038     3.440613    -0.050292
  C      3.840523     2.820578    -0.074103
  C      2.690252     3.532486    -0.109541
  C      1.318455     3.114778    -0.150085
  C      0.711070     1.904446    -0.394294
  C     -0.703864     1.907849    -0.366664
  C     -1.294865     3.117581    -0.101509
  C     -2.661909     3.533547    -0.027986
  C     -3.822282     2.831713    -0.029191
  N     -4.015743     1.453693    -0.063989
  C     -5.327175     1.283164    -0.053953
  C     -6.007118     0.029470    -0.053200
  C     -5.419637    -1.192477    -0.005369
  C     -6.092489    -2.480380     0.006116
  C     -5.159038    -3.440613     0.050297
  C     -3.840523    -2.820578     0.074106
  C     -2.690252    -3.532486     0.109543
  C     -1.318455    -3.114778     0.150086
  C     -0.711070    -1.904446     0.394296
  C      0.703865    -1.907849     0.366664
  C      5.114682    -3.512352    -0.006115
  C      6.051240    -2.554367     0.019548
  C     -5.114682     3.512352     0.006111
  C     -6.051240     2.554366    -0.019550
  H     -1.271470    -1.013467     0.646132
  H      1.301133    -1.031802     0.576395
  H      2.803639    -4.607900    -0.039769
  H      5.247893    -4.583725    -0.038760
  H      7.125818    -2.660508     0.007087
  H      7.088489    -0.054080     0.076702
  H      7.164839     2.596706     0.020436
  H      5.309014     4.509329    -0.070732
  H      2.847247     4.604628    -0.089364
  H      1.271470     1.013466    -0.646129
  H     -1.301133     1.031801    -0.576394
  H     -2.803639     4.607900     0.039764
  H     -5.247893     4.583725     0.038755
  H     -7.125818     2.660507    -0.007090
  H     -7.088489     0.054079    -0.076700
  H     -2.847247    -4.604628     0.089366
  H     -7.164839    -2.596707    -0.020430
  H     -5.309014    -4.509329     0.070738
  N     -4.070611    -1.456193     0.044886
  N      4.070611     1.456193    -0.044883
  H     -3.404300    -0.695125     0.005898
  H      3.404300     0.695124    -0.005897
  Se     0.021577     4.431724     0.149056
  Se    -0.021577    -4.431723    -0.149058
62
id_28_30_maxcontrast_2_Se_O_CCN_CCN_CNHH SCF Done: -6696.28332759 A.U.
  C     -1.425921     3.012317    -0.596025
  C     -0.743956     1.834867    -0.732565
  C      0.525605     1.795396    -0.111552
  C      0.883248     2.936240     0.556526
  C      2.125246     3.247523     1.240819
  C      3.312938     2.586129     1.110344
  C      4.579881     3.068115     1.684403
  C      5.531773     2.283350     1.177203
  C      4.833889     1.287780     0.332998
  C      5.560255     0.295379    -0.395394
  C      5.086757    -0.878755    -0.963593
  C      5.829663    -1.813414    -1.744164
  C      5.008375    -2.864158    -1.989757
  C      3.765487    -2.600505    -1.366963
  C      2.682383    -3.419570    -1.185596
  C      1.425888    -3.012208    -0.595985
  C      0.743897    -1.834789    -0.732568
  C     -0.525646    -1.795325    -0.111510
  C     -0.883207    -2.936128     0.556674
  C     -2.125113    -3.247340     1.241177
  C     -3.312861    -2.586072     1.110532
  C     -4.579794    -3.068116     1.684569
  C     -5.531733    -2.283563     1.177125
  C     -4.833881    -1.287999     0.332886
  C     -5.560235    -0.295708    -0.395603
  C     -5.086787     0.878481    -0.963754
  C     -5.829627     1.813134    -1.744330
  C     -5.008406     2.864008    -1.989669
  C     -3.765593     2.600366    -1.366732
  C     -2.682611     3.419575    -1.185182
  Se    -0.464057     4.237041     0.449265
  N      3.531808     1.471283     0.323690
  O      3.841929    -1.346204    -0.778150
  Se     0.464115    -4.236875     0.449435
  N     -3.531771    -1.471373     0.323731
  O     -3.841993     1.346026    -0.778086
  H     -1.146804     1.011912    -1.307379
  H      1.203730     0.956696    -0.157959
  H      4.684436     3.910617     2.350147
  H      6.598310     2.331751     1.333304
  H      6.850658    -1.672969    -2.057580
  H      5.249256    -3.742055    -2.569292
  H     -4.684309    -3.910514     2.350451
  H     -6.598290    -2.332112     1.333050
  H     -6.850554     1.672656    -2.057958
  H     -5.249235     3.741902    -2.569228
  H     -1.203816    -0.956659    -0.157886
  H      1.146656    -1.011869    -1.307490
  C      2.116075     4.422450     2.058606
  N      2.071455     5.375010     2.701244
  C      6.961613     0.507635    -0.549935
  N      8.093561     0.667905    -0.683835
  N      2.776892    -4.746369    -1.507146
  H      3.653140    -5.126097    -1.822313
  H      1.945496    -5.220718    -1.821457
  C     -2.115790    -4.422025     2.059293
  N     -2.071057    -5.374396     2.702209
  C     -6.961574    -0.508025    -0.550289
  N     -8.093503    -0.668318    -0.684312
  N     -2.777537     4.746466    -1.506306
  H     -3.654101     5.126220    -1.820565
  H     -1.946399     5.221267    -1.820624
60
id_28_30_maxcontrast_2_Se_O_CH_CCN_CNOO SCF Done: -6810.10961306 A.U.
  C     -2.656658     2.263296    -0.499618
  C     -1.655131     1.550087     0.277255
  C     -0.391445     1.993397     0.172450
  C     -0.192382     3.122637    -0.709085
  C      0.893478     3.903016    -0.843142
  C      2.152800     3.796206    -0.132497
  C      2.929469     4.993327     0.212889
  C      3.964158     4.563626     0.948941
  C      3.850174     3.105526     0.979973
  C      4.797421     2.277175     1.507373
  C      4.949246     0.857182     1.368166
  C      5.927919     0.046206     1.881282
  C      5.739960    -1.225932     1.310229
  C      4.657877    -1.120097     0.483826
  C      3.999499    -2.077481    -0.392214
  C      2.656524    -2.263276    -0.499859
  C      1.655037    -1.550406     0.277378
  C      0.391337    -1.993586     0.172324
  C      0.192216    -3.122396    -0.709773
  C     -0.893558    -3.902908    -0.843721
  C     -2.152683    -3.796271    -0.132706
  C     -2.929008    -4.993475     0.213162
  C     -3.963523    -4.563840     0.949508
  C     -3.849810    -3.105712     0.980253
  C     -4.797037    -2.277391     1.507745
  C     -4.949177    -0.857476     1.368213
  C     -5.928263    -0.046689     1.880850
  C     -5.740530     1.225386     1.309615
  C     -4.658110     1.119761     0.483608
  C     -3.999661     2.077315    -0.392155
  Se    -1.838083     3.569326    -1.583607
  N      2.700951     2.696105     0.313526
  O      4.161915     0.143813     0.522330
  Se     1.837836    -3.568543    -1.584758
  N     -2.700913    -2.696191     0.313322
  O     -4.161830    -0.144033     0.522436
  H     -1.948157     0.724218     0.908618
  H      0.447813     1.580855     0.714697
  H      2.679204     6.007266    -0.060991
  H      4.758222     5.140542     1.396885
  H      6.700342     0.349081     2.569379
  H      6.336190    -2.108247     1.456288
  H     -2.678642    -6.007414    -0.060624
  H     -4.757319    -5.140826     1.397837
  H     -6.700812    -0.349615     2.568783
  H     -6.337100     2.107519     1.455376
  H     -0.447853    -1.581350     0.714902
  H      1.948116    -0.724979     0.909298
  H      0.810085     4.786601    -1.469387
  C      5.855982     2.892631     2.257104
  N      6.701234     3.368628     2.871327
  N      4.886056    -2.952989    -1.141210
  O      4.379068    -3.674802    -1.992947
  O      6.075052    -2.940336    -0.891899
  H     -0.810246    -4.786356    -1.470167
  C     -5.855289    -2.892872     2.257913
  N     -6.700303    -3.368896     2.872439
  N     -4.886221     2.952910    -1.141046
  O     -4.379085     3.675619    -1.991962
  O     -6.075375     2.939406    -0.892548
62
id_28_30_maxcontrast_2_Se_O_CNHH_CCN_CCN SCF Done: -6696.30288545 A.U.
  C      1.390530     2.851624    -0.487567
  C      0.955607     1.688534     0.088971
  C     -0.282487     1.786330     0.770642
  C     -0.857896     3.021027     0.773876
  C     -2.066969     3.454870     1.449146
  C     -3.245012     2.722382     1.491187
  C     -4.426958     3.081466     2.227634
  C     -5.399432     2.234307     1.807758
  C     -4.774269     1.372359     0.835133
  C     -5.525331     0.397332     0.052202
  C     -5.086882    -0.703230    -0.604702
  C     -5.836523    -1.604985    -1.443319
  C     -5.007759    -2.585314    -1.835781
  C     -3.728314    -2.331709    -1.224437
  C     -2.612068    -3.108974    -1.227792
  C     -1.390349    -2.851377    -0.487907
  C     -0.955460    -1.688293     0.088652
  C      0.282470    -1.786159     0.770611
  C      0.857727    -3.020903     0.774136
  C      2.066731    -3.454762     1.449595
  C      3.244881    -2.722457     1.491370
  C      4.426899    -3.081547     2.227707
  C      5.399394    -2.234513     1.807654
  C      4.774148    -1.372586     0.835005
  C      5.525243    -0.397643     0.051928
  C      5.086850     0.703018    -0.604822
  C      5.836527     1.604766    -1.443438
  C      5.007875     2.585281    -1.835643
  C      3.728455     2.331790    -1.224185
  C      2.612297     3.109182    -1.227404
  Se     0.179870     4.253521    -0.188519
  N     -3.495927     1.647012     0.662675
  O     -3.800636    -1.168674    -0.523645
  Se    -0.179832    -4.253370    -0.188401
  N      3.495818    -1.647213     0.662657
  O      3.800695     1.168661    -0.523535
  H      1.525703     0.772527     0.022430
  H     -0.748585     0.957334     1.282830
  H     -4.524795     3.847229     2.983367
  H     -6.429847     2.195587     2.126447
  H     -6.879887    -1.476950    -1.683754
  H     -5.223010    -3.435435    -2.462938
  H      4.524735    -3.847291     2.983462
  H      6.429828    -2.195747     2.126263
  H      6.879832     1.476576    -1.684043
  H      5.223176     3.435460    -2.462705
  H      0.748548    -0.957169     1.282814
  H     -1.525416    -0.772204     0.021907
  N     -2.009143     4.686628     2.000955
  H     -1.118379     5.102075     2.217271
  H     -2.833464     5.104833     2.397600
  C     -6.932269     0.640350    -0.055342
  N     -8.063209     0.830440    -0.133202
  C     -2.700841    -4.324197    -1.970543
  N     -2.761372    -5.312733    -2.555174
  N      2.008680    -4.686336     2.001779
  H      1.117845    -5.101527     2.218285
  H      2.832932    -5.104508     2.398606
  C      6.932101    -0.640955    -0.055898
  N      8.062984    -0.831294    -0.133987
  C      2.701230     4.324491    -1.969999
  N      2.761901     5.313085    -2.554516
64
id_28_30_maxcontrast_2_Se_O_CNHH_COH_CNHH SCF Done: -6588.54602956 A.U.
  C     -1.562617     2.984550    -0.488477
  C     -0.986899     1.796004    -0.088426
  C      0.286756     1.910402     0.498220
  C      0.784880     3.182653     0.621052
  C      2.002706     3.613545     1.238512
  C      3.191328     2.870850     1.267789
  C      4.345514     3.180912     2.054129
  C      5.316902     2.311928     1.648768
  C      4.709784     1.499627     0.629806
  C      5.475386     0.542025    -0.150985
  C      5.092953    -0.609439    -0.739592
  C      5.890697    -1.502811    -1.524532
  C      5.144571    -2.588203    -1.805422
  C      3.858592    -2.393545    -1.190875
  C      2.813202    -3.265983    -1.132188
  C      1.562548    -2.984488    -0.488639
  C      0.986894    -1.795944    -0.088473
  C     -0.286703    -1.910340     0.498287
  C     -0.784853    -3.182601     0.621069
  C     -2.002603    -3.613426     1.238727
  C     -3.191260    -2.870773     1.267955
  C     -4.345449    -3.180834     2.054288
  C     -5.316869    -2.311940     1.648796
  C     -4.709754    -1.499675     0.629825
  C     -5.475339    -0.542159    -0.151077
  C     -5.092920     0.609322    -0.739671
  C     -5.890631     1.502635    -1.524705
  C     -5.144527     2.588062    -1.805547
  C     -3.858606     2.393479    -1.190856
  C     -2.813264     3.265979    -1.132080
  Se    -0.427337     4.433470    -0.104912
  N      3.444013     1.824170     0.416410
  O      3.840895    -1.177334    -0.582130
  Se     0.427191    -4.433416    -0.105046
  N     -3.443966    -1.824202     0.416465
  O     -3.840910     1.177286    -0.582095
  H     -1.493355     0.852837    -0.234296
  H      0.856043     1.063190     0.854155
  H      4.422145     3.904513     2.853206
  H      6.314037     2.206156     2.050517
  H      6.909159    -1.296615    -1.810214
  H      5.402805    -3.466844    -2.370334
  H     -4.422099    -3.904317     2.853471
  H     -6.313999    -2.206137     2.050548
  H     -6.909062     1.296391    -1.810467
  H     -5.402755     3.466682    -2.370494
  H     -0.855890    -1.063104     0.854327
  H      1.493362    -0.852784    -0.234340
  N      1.994085     4.851476     1.783603
  H      2.848519     5.250742     2.132259
  H      1.124192     5.274464     2.061339
  O      6.810440     0.827673    -0.273868
  H      6.919665     1.778144    -0.169574
  N      3.048112    -4.548873    -1.717222
  H      3.244952    -5.272052    -1.035037
  H      2.295647    -4.850750    -2.322898
  N     -1.993843    -4.851271     1.783994
  H     -1.123880    -5.274168     2.061663
  H     -2.848220    -5.250555     2.132768
  O     -6.810364    -0.827903    -0.274108
  H     -6.919538    -1.778375    -0.169746
  N     -3.048258     4.548879    -1.717114
  H     -3.244976     5.272048    -1.034871
  H     -2.295804     4.850766    -2.322809
62
id_28_30_maxcontrast_2_Se_O_COH_CCN_CNOO SCF Done: -6960.56786730 A.U.
  C     -2.516348     2.301718    -0.524029
  C     -1.593179     1.604475     0.335781
  C     -0.310028     2.025166     0.300322
  C     -0.027811     3.105572    -0.597168
  C      1.069499     3.897769    -0.612671
  C      2.273080     3.721481     0.200563
  C      2.998337     4.858129     0.763103
  C      3.997702     4.325218     1.486149
  C      3.901513     2.881682     1.300217
  C      4.837431     1.982393     1.728912
  C      4.992279     0.599213     1.405515
  C      6.025203    -0.245825     1.729490
  C      5.797109    -1.448428     1.042527
  C      4.631251    -1.277964     0.343946
  C      3.878297    -2.160138    -0.530738
  C      2.516356    -2.301742    -0.524072
  C      1.593237    -1.604734     0.336002
  C      0.310113    -2.025459     0.300542
  C      0.027870    -3.105675    -0.597203
  C     -1.069501    -3.897779    -0.612926
  C     -2.273000    -3.721509     0.200439
  C     -2.998076    -4.858194     0.763164
  C     -3.997364    -4.325328     1.486341
  C     -3.901335    -2.881785     1.300323
  C     -4.837275    -1.982523     1.728960
  C     -4.992220    -0.599356     1.405518
  C     -6.025262     0.245557     1.729383
  C     -5.797262     1.448173     1.042398
  C     -4.631286     1.277874     0.343970
  C     -3.878321     2.160173    -0.530569
  Se    -1.594572     3.531097    -1.618011
  N      2.796372     2.568880     0.514844
  O      4.133871    -0.036091     0.564893
  Se     1.594351    -3.530691    -1.618548
  N     -2.796320    -2.568932     0.514738
  O     -4.133781     0.036062     0.564988
  H     -1.940104     0.810336     0.978645
  H      0.472470     1.617533     0.924750
  H      2.750508     5.896389     0.614595
  H      4.757441     4.835843     2.057245
  H      6.856080    -0.005846     2.373091
  H      6.411351    -2.329812     1.033438
  H     -2.750178    -5.896448     0.614708
  H     -4.756954    -4.835998     2.057594
  H     -6.856174     0.005509     2.372914
  H     -6.411742     2.329385     1.033124
  H     -0.472342    -1.618113     0.925213
  H      1.940228    -0.810775     0.979057
  O      1.144100     5.038477    -1.330242
  H      0.275946     5.304297    -1.655830
  C      5.885126     2.491255     2.570517
  N      6.721420     2.882066     3.252778
  N      4.662930    -3.025269    -1.375977
  O      4.063004    -3.700212    -2.211395
  O      5.871447    -3.059023    -1.236131
  O     -1.144242    -5.038324    -1.330731
  H     -0.276004    -5.304535    -1.655789
  C     -5.884931    -2.491397     2.570621
  N     -6.721197    -2.882239     3.252899
  N     -4.662990     3.025299    -1.375789
  O     -4.063055     3.700660    -2.210867
  O     -5.871561     3.058666    -1.236285
62
id_28_30_maxcontrast_2_Se_S_CCN_CCN_CNHH SCF Done: -7342.28854710 A.U.
  C      0.294019    -3.438618    -0.425545
  C     -0.177828    -2.193764    -0.748509
  C     -1.479766    -1.894176    -0.290607
  C     -2.098957    -2.898882     0.411211
  C     -3.451478    -2.968619     0.928853
  C     -4.427901    -2.019361     0.780082
  C     -5.847557    -2.245094     1.109279
  C     -6.506221    -1.170781     0.667423
  C     -5.479035    -0.262640     0.122977
  C     -5.751311     1.015799    -0.410276
  C     -4.776223     1.971404    -0.720636
  C     -5.049528     3.245506    -1.287121
  C     -3.947849     4.032907    -1.409830
  C     -2.752124     3.438078    -0.943230
  C     -1.536060     4.084653    -0.800843
  C     -0.294130     3.438569    -0.425400
  C      0.177834     2.193878    -0.748712
  C      1.479960     1.894405    -0.291107
  C      2.099068     2.899027     0.410879
  C      3.451577     2.968764     0.928560
  C      4.427955     2.019418     0.779886
  C      5.847640     2.245166     1.109154
  C      6.506266     1.170737     0.667532
  C      5.479081     0.262525     0.123227
  C      5.751328    -1.015966    -0.409778
  C      4.776186    -1.971498    -0.720409
  C      5.049418    -3.245442    -1.287202
  C      3.947651    -4.032688    -1.410304
  C      2.751964    -3.437858    -0.943637
  C      1.535958    -4.084508    -0.800962
  Se    -0.971153    -4.387896     0.586891
  N     -4.263986    -0.781616     0.210618
  S     -3.084183     1.790524    -0.390810
  Se     0.971067     4.387825     0.586999
  N      4.264024     0.781592     0.210735
  S      3.084147    -1.790510    -0.390758
  H      0.390253    -1.505758    -1.360954
  H     -1.991963    -0.965343    -0.491970
  H     -6.244890    -3.131537     1.579051
  H     -7.565661    -0.968173     0.699753
  H     -6.050217     3.532724    -1.575323
  H     -3.987237     5.024232    -1.842049
  H      6.244982     3.131741     1.578663
  H      7.565701     0.968092     0.699873
  H      6.050081    -3.532724    -1.575433
  H      3.986989    -5.023829    -1.842947
  H      1.992334     0.965737    -0.492790
  H     -0.390202     1.505950    -1.361284
  C     -3.817298    -4.188377     1.578655
  N     -4.070096    -5.183209     2.098019
  C     -7.112163     1.379960    -0.620701
  N     -8.208058     1.684829    -0.796096
  N     -1.459437     5.431683    -0.954024
  H     -2.288520     5.986066    -1.076996
  H     -0.578035     5.856893    -1.190408
  C      3.817462     4.188602     1.578157
  N      4.070306     5.183505     2.097370
  C      7.112168    -1.380458    -0.619745
  N      8.208031    -1.685661    -0.794760
  N      1.459535    -5.431599    -0.953859
  H      2.288732    -5.985684    -1.077411
  H      0.578309    -5.856827    -1.190887
62
id_28_30_maxcontrast_2_Se_S_CNHH_CCN_CCN SCF Done: -7342.29610559 A.U.
  C     -0.226983    -3.293249    -0.254534
  C      0.124250    -2.023697     0.129524
  C      1.448804    -1.868233     0.600524
  C      2.203023    -3.006155     0.615738
  C      3.570831    -3.198970     1.056660
  C      4.557666    -2.221119     0.992594
  C      5.926247    -2.364709     1.411023
  C      6.555556    -1.216564     1.049556
  C      5.543171    -0.396683     0.439052
  C      5.758770     0.928468    -0.110497
  C      4.796049     1.820875    -0.463010
  C      5.036443     3.133521    -1.012287
  C      3.930891     3.871831    -1.183611
  C      2.712682     3.213109    -0.764046
  C      1.487475     3.821126    -0.748838
  C      0.227006     3.293339    -0.254291
  C     -0.124240     2.023822     0.129976
  C     -1.448842     1.868404     0.600727
  C     -2.203112     3.006321     0.615514
  C     -3.571044     3.199173     1.055952
  C     -4.557739     2.221142     0.992312
  C     -5.926295     2.364742     1.410851
  C     -6.555539     1.216434     1.049784
  C     -5.543175     0.396487     0.439353
  C     -5.758717    -0.928711    -0.110093
  C     -4.795947    -1.821000    -0.462799
  C     -5.036388    -3.133608    -1.012158
  C     -3.930832    -3.871842    -1.183812
  C     -2.712591    -3.213140    -0.764366
  C     -1.487349    -3.821066    -0.749316
  Se     1.225592    -4.465342    -0.050717
  N      4.364515    -0.989449     0.410569
  S      3.064655     1.569483    -0.242093
  Se    -1.225568     4.465289    -0.051067
  N     -4.364551     0.989334     0.410613
  S     -3.064651    -1.569427    -0.242195
  H     -0.552735    -1.185629     0.062589
  H      1.855413    -0.924019     0.930977
  H      6.378445    -3.204346     1.918527
  H      7.593221    -0.955002     1.188290
  H      6.039680     3.467821    -1.237151
  H      3.920643     4.882691    -1.565323
  H     -6.378499     3.204394     1.918318
  H     -7.593140     0.954793     1.188844
  H     -6.039663    -3.467927    -1.236824
  H     -3.920608    -4.882663    -1.565630
  H     -1.855457     0.924233     0.931299
  H      0.552835     1.185798     0.063476
  N      3.877115    -4.445224     1.481881
  H      3.150241    -5.056576     1.815048
  H      4.821872    -4.670863     1.742122
  C      7.121945     1.330692    -0.282932
  N      8.218377     1.649602    -0.412831
  C      1.446957     5.171746    -1.221668
  N      1.391116     6.260238    -1.588661
  N     -3.877678     4.445646     1.480386
  H     -3.151111     5.057307     1.813667
  H     -4.822606     4.671346     1.739955
  C     -7.121889    -1.331049    -0.282270
  N     -8.218327    -1.650034    -0.411935
  C     -1.446715    -5.171607    -1.222351
  N     -1.390796    -6.260034    -1.589519
64
id_28_30_maxcontrast_2_Se_S_CNOO_CCN_CNHH SCF Done: -7566.84228021 A.U.
  C      0.722764    -3.437603    -0.193596
  C      0.899296    -2.215857     0.494779
  C      2.101905    -1.593410     0.326663
  C      3.038894    -2.261178    -0.508790
  C      4.350132    -1.867680    -0.762625
  C      5.009373    -0.754059    -0.121545
  C      6.430813    -0.736845     0.300693
  C      6.606732     0.404977     0.973285
  C      5.321335     1.102852     0.926731
  C      5.053579     2.350533     1.391750
  C      3.812014     3.085937     1.220241
  C      3.572951     4.342505     1.723992
  C      2.331060     4.869472     1.331710
  C      1.614921     4.008295     0.540886
  C      0.330071     4.319149    -0.084673
  C     -0.722580     3.437270    -0.193368
  C     -0.899081     2.215246     0.494430
  C     -2.101864     1.593068     0.326545
  C     -3.039015     2.261234    -0.508369
  C     -4.350290     1.867866    -0.762339
  C     -5.009454     0.754075    -0.121551
  C     -6.431047     0.736493     0.300374
  C     -6.606891    -0.405503     0.972642
  C     -5.321260    -1.103019     0.926571
  C     -5.053539    -2.350636     1.391552
  C     -3.811640    -3.085889     1.220723
  C     -3.572031    -4.341946     1.725258
  C     -2.330181    -4.869012     1.332585
  C     -1.614897    -4.008309     0.540619
  C     -0.330240    -4.319034    -0.085592
  Se     2.293959    -3.839593    -1.203166
  N      4.382221     0.330106     0.262989
  S      2.478393     2.530956     0.257563
  Se    -2.293882     3.839867    -1.202545
  N     -4.382117    -0.329865     0.263292
  S     -2.478537    -2.531430     0.256856
  H      0.135676    -1.816594     1.149259
  H      2.363891    -0.654771     0.787561
  H      7.149372    -1.511157     0.098234
  H      7.504026     0.774004     1.445366
  H      4.284147     4.864889     2.348144
  H      1.960773     5.837817     1.639026
  H     -7.149765     1.510670     0.097993
  H     -7.504313    -0.774840     1.444248
  H     -4.282750    -4.864193     2.350072
  H     -1.959635    -5.837152     1.640234
  H     -2.363913     0.654235     0.787000
  H     -0.135277     1.815683     1.148517
  N      5.147822    -2.665881    -1.636970
  O      4.652987    -3.700097    -2.094947
  O      6.273046    -2.291187    -1.932177
  C      6.094575     3.046751     2.084713
  N      6.913950     3.619792     2.650826
  N      0.235777     5.592484    -0.533060
  H      1.068876     6.135553    -0.681556
  H     -0.640212     5.972351    -0.852602
  N     -5.148041     2.666290    -1.636475
  O     -4.653432     3.700793    -2.094008
  O     -6.273132     2.291478    -1.932021
  C     -6.094575    -3.047335     2.083957
  N     -6.913874    -3.620916     2.649627
  N     -0.236630    -5.592175    -0.534651
  H     -1.070293    -6.134136    -0.684167
  H      0.638595    -5.971269    -0.857195
54
id_28_30_maxcontrast_2_Se_Se_CH_CH_CH SCF Done: -10869.5361952 A.U.
  C     -2.528049    -3.033115    -0.098401
  C     -3.953267    -3.104884    -0.006088
  C     -4.851066    -2.085528    -0.010640
  N     -4.555977    -0.728833    -0.071608
  C     -5.711096    -0.105302    -0.051727
  C     -5.833599     1.325907    -0.065674
  C     -4.801629     2.193695    -0.035220
  C     -4.924761     3.636024    -0.033712
  C     -3.782318     4.335879     0.022784
  C     -2.552343     3.571829     0.070074
  C     -1.332968     4.149169     0.105580
  C     -0.035005     3.528564     0.158345
  C      0.333732     2.224716     0.395561
  C      1.715881     1.956800     0.359827
  C      2.528075     3.033120     0.098156
  C      3.953252     3.104830     0.005492
  C      4.851068     2.085488     0.010250
  N      4.555980     0.728817     0.071944
  C      5.711094     0.105268     0.051841
  C      5.833589    -1.325926     0.066155
  C      4.801620    -2.193736     0.035686
  C      4.924731    -3.636068     0.034277
  C      3.782272    -4.335896    -0.022427
  C      2.552322    -3.571800    -0.069820
  C      1.332931    -4.149118    -0.105414
  C      0.034978    -3.528509    -0.158255
  C     -0.333704    -2.224622    -0.395399
  C     -1.715857    -1.956730    -0.359821
  C     -6.297377    -2.266856     0.049158
  C     -6.837049    -1.035356     0.015328
  C      6.297344     2.266783    -0.050051
  C      6.837020     1.035284    -0.016029
  Se    -2.968458     1.702483     0.035398
  Se     1.488692     4.581973    -0.131064
  Se     2.968429    -1.702552    -0.035168
  Se    -1.488627    -4.581879     0.130831
  H      0.382504    -1.451223    -0.634879
  H     -2.138996    -0.980463    -0.542678
  H     -4.380012    -4.099323     0.080188
  H     -6.804734    -3.218834     0.103785
  H     -7.881066    -0.760392     0.041906
  H     -6.837745     1.736646    -0.086222
  H     -5.905546     4.093109    -0.077294
  H     -3.747514     5.418700     0.033515
  H     -1.332650     5.235606     0.076713
  H     -0.382467     1.451347     0.635185
  H      2.139036     0.980540     0.542703
  H      4.380010     4.099223    -0.081283
  H      6.804689     3.218735    -0.105233
  H      7.881025     0.760302    -0.042912
  H      6.837730    -1.736667     0.086989
  H      1.332615    -5.235554    -0.076526
  H      5.905478    -4.093221     0.077987
  H      3.747481    -5.418715    -0.033206
64
id_28_30_maxcontrast_2_Se_Se_CNHH_CCN_CNOO SCF Done: -11573.6812275 A.U.
  C     -1.280590    -3.273251    -0.468835
  C     -0.341856    -2.419341    -0.983042
  C      0.972010    -2.572320    -0.478052
  C      1.116980    -3.534192     0.484590
  C      2.339435    -4.044798     1.080355
  C      3.597217    -3.446512     0.986028
  C      4.842616    -4.103450     1.277126
  C      5.826568    -3.230718     0.933291
  C      5.151567    -2.059918     0.454765
  C      5.796348    -0.862575    -0.051419
  C      5.162999     0.295275    -0.363989
  C      5.785266     1.472862    -0.911503
  C      4.987946     2.523805    -1.156931
  C      3.592835     2.366218    -0.788620
  C      2.628609     3.325479    -0.811118
  C      1.273386     3.218215    -0.299977
  C      0.512923     2.079186    -0.235371
  C     -0.761088     2.212726     0.358766
  C     -1.071547     3.469728     0.785434
  C     -2.302704     3.950635     1.383902
  C     -3.554051     3.364169     1.199440
  C     -4.806330     3.895415     1.662469
  C     -5.773560     3.071975     1.179267
  C     -5.078201     2.042385     0.459962
  C     -5.706054     0.902389    -0.183086
  C     -5.074840    -0.227098    -0.589178
  C     -5.729707    -1.385598    -1.147858
  C     -4.978434    -2.478533    -1.340599
  C     -3.583201    -2.362724    -0.954344
  C     -2.679312    -3.364114    -0.865104
  Se    -0.531739    -4.368576     0.848125
  N      3.834828    -2.185898     0.490212
  Se     3.307644     0.590988    -0.120402
  Se     0.332078     4.673516     0.421716
  N     -3.769242     2.217195     0.467422
  Se    -3.218695    -0.564585    -0.391696
  H     -0.580744    -1.722504    -1.776318
  H      1.820121    -2.015216    -0.848087
  H      4.987941    -5.112628     1.633269
  H      6.894191    -3.377774     0.984465
  H      6.850752     1.486793    -1.102363
  H      5.354344     3.446510    -1.575757
  H     -4.971294     4.781895     2.257438
  H     -6.842048     3.155999     1.303587
  H     -6.790910    -1.357610    -1.359932
  H     -5.371095    -3.401150    -1.736704
  H     -1.452940     1.393448     0.458753
  H      0.832499     1.140610    -0.663376
  N      2.227520    -5.209954     1.758035
  H      3.031625    -5.585876     2.230352
  H      1.484855    -5.856179     1.546180
  C      7.213966    -0.927436    -0.243571
  N      8.352358    -0.982076    -0.390839
  N      3.007886     4.657276    -1.316177
  O      3.735966     4.737012    -2.282116
  O      2.554253     5.623554    -0.722940
  N     -2.195804     5.095367     2.093356
  H     -1.300620     5.384027     2.450642
  H     -3.008963     5.502883     2.521462
  C     -7.127404     0.969650    -0.350966
  N     -8.267855     1.026813    -0.480198
  N     -3.158410    -4.741736    -1.102554
  O     -2.838160    -5.574931    -0.272908
  O     -3.839965    -4.969758    -2.078623
62
id_28_30_maxcontrast_2_Se_Se_CNHH_CF_CNOO SCF Done: -11587.7369763 A.U.
  C     -1.845203    -3.295716     0.063927
  C     -0.949543    -2.472883    -0.580884
  C      0.410931    -2.841911    -0.487336
  C      0.657204    -3.968741     0.250719
  C      1.883085    -4.714194     0.382814
  C      3.178836    -4.203981     0.202274
  C      4.362023    -5.005533     0.083170
  C      5.399216    -4.134140    -0.055093
  C      4.805836    -2.834482    -0.013423
  C      5.548713    -1.612799    -0.088150
  C      5.148611    -0.327256    -0.055337
  C      6.046951     0.781206    -0.128382
  C      5.503327     2.010607    -0.080847
  C      4.062690     2.065561     0.000909
  C      3.289107     3.194309    -0.079470
  C      1.845203     3.295716    -0.063927
  C      0.949543     2.472883     0.580884
  C     -0.410931     2.841911     0.487336
  C     -0.657204     3.968741    -0.250719
  C     -1.883085     4.714194    -0.382814
  C     -3.178836     4.203981    -0.202274
  C     -4.362023     5.005533    -0.083170
  C     -5.399216     4.134140     0.055093
  C     -4.805836     2.834482     0.013423
  C     -5.548713     1.612799     0.088150
  C     -5.148611     0.327256     0.055337
  C     -6.046951    -0.781206     0.128382
  C     -5.503327    -2.010607     0.080847
  C     -4.062690    -2.065561    -0.000909
  C     -3.289107    -3.194309     0.079470
  N      3.485064    -2.873022     0.131343
  N     -3.485064     2.873022    -0.131343
  H     -1.266477    -1.644501    -1.199254
  H      1.202248    -2.314499    -1.001296
  H      4.428246    -6.083117     0.050377
  H      6.446368    -4.355255    -0.182060
  H      7.110701     0.611749    -0.221662
  H      6.094826     2.909157    -0.112447
  H     -4.428246     6.083117    -0.050377
  H     -6.446368     4.355255     0.182060
  H     -7.110701    -0.611749     0.221662
  H     -6.094826    -2.909157     0.112447
  H     -1.202248     2.314499     1.001296
  H      1.266477     1.644501     1.199254
  N     -1.755799     6.014982    -0.710651
  H     -2.572018     6.566805    -0.910311
  H     -0.884254     6.499029    -0.569850
  N      1.755799    -6.014982     0.710651
  H      0.884254    -6.499029     0.569850
  H      2.572018    -6.566805     0.910311
  F      6.878472    -1.817760    -0.199044
  F     -6.878472     1.817760     0.199044
  N      3.990885     4.467150    -0.274970
  O      3.497537     5.259313    -1.067948
  O      5.011153     4.691923     0.344031
  N     -3.990885    -4.467150     0.274970
  O     -5.011153    -4.691923    -0.344031
  O     -3.497537    -5.259313     1.067948
  Se     0.938039     4.664157    -0.972105
  Se    -0.938039    -4.664157     0.972105
  Se    -3.358546    -0.292000    -0.093982
  Se     3.358546     0.292000     0.093982
64
id_28_30_maxcontrast_2_Se_Se_CNOO_CCN_CNHH SCF Done: -11573.6909855 A.U.
  C      0.675406    -3.488036    -0.192855
  C      0.912072    -2.297497     0.525988
  C      2.150892    -1.738554     0.383993
  C      3.056444    -2.434378    -0.458378
  C      4.387400    -2.097367    -0.705169
  C      5.081598    -0.997392    -0.080930
  C      6.500484    -1.016255     0.347412
  C      6.713622     0.136552     0.991089
  C      5.454763     0.876505     0.921746
  C      5.218022     2.144950     1.347495
  C      3.987907     2.884972     1.139461
  C      3.755979     4.159984     1.584797
  C      2.519495     4.719837     1.200143
  C      1.719879     3.900922     0.451623
  C      0.440327     4.300070    -0.128262
  C     -0.675434     3.488208    -0.192711
  C     -0.912075     2.297399     0.525794
  C     -2.150835     1.738445     0.383646
  C     -3.056478     2.434450    -0.458556
  C     -4.387487     2.097367    -0.705245
  C     -5.081540     0.997379    -0.080874
  C     -6.500368     1.016179     0.347592
  C     -6.713412    -0.136615     0.991322
  C     -5.454505    -0.876508     0.921863
  C     -5.217747    -2.144996     1.347555
  C     -3.987815    -2.885150     1.139310
  C     -3.755908    -4.160173     1.584650
  C     -2.519391    -4.719972     1.200124
  C     -1.719748    -3.900996     0.451651
  C     -0.440231    -4.300117    -0.128249
  Se     2.237570    -3.961675    -1.182961
  N      4.492031     0.119506     0.275031
  Se     2.541570     2.239010     0.135591
  Se    -2.237949     3.961965    -1.182696
  N     -4.491908    -0.119520     0.275028
  Se    -2.541457    -2.239274     0.135481
  H      0.167353    -1.874602     1.187556
  H      2.456989    -0.831088     0.878165
  H      7.192043    -1.820274     0.168566
  H      7.621486     0.486511     1.457560
  H      4.481926     4.697071     2.181086
  H      2.213467     5.714237     1.500219
  H     -7.191970     1.820161     0.168771
  H     -7.621227    -0.486588     1.457864
  H     -4.481878    -4.697288     2.180898
  H     -2.213279    -5.714310     1.500314
  H     -2.456864     0.830803     0.877529
  H     -0.167268     1.874319     1.187145
  N      5.156463    -2.934722    -1.566748
  O      4.616264    -3.943348    -2.031522
  O      6.303911    -2.619114    -1.846226
  C      6.269901     2.841942     2.022494
  N      7.097383     3.418492     2.573032
  N      0.412738     5.567953    -0.595546
  H      1.273028     6.061312    -0.761826
  H     -0.447508     6.002021    -0.888172
  N     -5.156691     2.934794    -1.566596
  O     -4.616555     3.943469    -2.031433
  O     -6.304193     2.619294    -1.845942
  C     -6.269671    -2.841831     2.022665
  N     -7.097207    -3.418232     2.573281
  N     -0.412426    -5.567972    -0.595546
  H     -1.272570    -6.061749    -0.761405
  H      0.447961    -6.001896    -0.888057
64
id_28_30_maxcontrast_2_S_NH_CCN_CCN_CNHH SCF Done: -2649.75901909 A.U.
  C      0.644620    -2.481460    -0.430315
  C      1.092633    -2.782859     0.861363
  C      0.100129    -2.753486     1.813332
  C     -1.162829    -2.409498     1.305129
  C     -2.388413    -2.467293     2.006523
  C     -3.604882    -2.010368     1.478724
  C     -4.936204    -2.503644     1.858480
  C     -5.798040    -1.959467     0.987950
  C     -5.010816    -1.044712     0.153240
  C     -5.516981    -0.113613    -0.720378
  C     -4.780636     1.034386    -1.187852
  C     -5.233725     2.090766    -1.986557
  C     -4.267253     3.084986    -1.943926
  C     -3.217679     2.631516    -1.137539
  C     -2.088576     3.380175    -0.685565
  C     -0.869320     2.824977    -0.271648
  C     -0.295101     1.606217    -0.644295
  C      1.008258     1.446425    -0.223206
  C      1.508083     2.537193     0.507161
  C      2.793667     2.751956     1.061374
  C      3.911145     1.907618     0.909153
  C      5.272315     2.300244     1.326002
  C      6.094260     1.333738     0.902730
  C      5.246813     0.334880     0.244442
  C      5.682435    -0.795624    -0.403308
  C      4.782873    -1.717806    -1.055335
  C      5.006024    -2.711028    -2.016511
  C      3.759576    -3.199517    -2.402360
  C      2.791700    -2.531868    -1.645808
  C      1.369616    -2.644762    -1.620062
  S     -1.065436    -2.077665    -0.403344
  N     -3.683717    -1.132694     0.476281
  N     -3.547863     1.361605    -0.721964
  S      0.280283     3.761964     0.665344
  N      3.927805     0.718861     0.307504
  N      3.453154    -1.655188    -0.825639
  H      2.113291    -3.074578     1.065485
  H      0.243625    -3.002184     2.854880
  H     -5.136760    -3.205430     2.653595
  H     -6.866267    -2.099921     0.923195
  H     -6.177222     2.113801    -2.507374
  H     -4.290980     4.027620    -2.468136
  H      5.523478     3.213952     1.842239
  H      7.167459     1.273271     0.998764
  H      5.971842    -3.021518    -2.381345
  H      3.569610    -3.998634    -3.102228
  H      1.622539     0.594700    -0.449887
  H     -0.817477     0.883138    -1.254758
  H     -3.060719     0.746051    -0.071177
  C     -2.390395    -3.118807     3.270486
  N     -2.382547    -3.646421     4.293644
  C     -6.893830    -0.174244    -1.082922
  N     -7.999598    -0.216967    -1.396345
  N     -2.244922     4.720578    -0.652763
  H     -3.162620     5.128619    -0.699053
  H     -1.452514     5.333840    -0.552180
  C      2.997256     3.981544     1.751133
  N      3.129006     4.984734     2.300961
  C      7.077338    -1.062670    -0.504337
  N      8.199817    -1.294071    -0.600698
  N      0.736055    -2.908183    -2.778362
  H     -0.215118    -3.239871    -2.785064
  H      1.234299    -2.856774    -3.651118
  H      3.081302    -0.873987    -0.277965
62
id_28_30_maxcontrast_2_S_NH_CCN_CNOO_CF SCF Done: -2962.05271805 A.U.
  C     -0.915740    -2.920054    -0.264832
  C     -0.279204    -1.846415    -0.838705
  C      1.082179    -1.766468    -0.483894
  C      1.476590    -2.763986     0.377714
  C      2.791328    -3.066209     0.916989
  C      3.940106    -2.345090     0.766404
  C      5.261409    -2.854750     1.147675
  C      6.156013    -1.979657     0.685496
  C      5.378612    -0.886636     0.069800
  C      5.929026     0.316698    -0.451203
  C      5.196004     1.482943    -0.666491
  C      5.620645     2.780693    -1.152007
  C      4.548105     3.594859    -1.142771
  C      3.410388     2.855162    -0.659103
  C      2.181662     3.388379    -0.472474
  C      0.937488     2.861240    -0.001487
  C      0.548413     1.578945     0.312733
  C     -0.799037     1.495375     0.710136
  C     -1.432525     2.713049     0.714028
  C     -2.799518     3.070129     1.073600
  C     -3.934593     2.351820     0.854252
  C     -5.272516     2.881474     1.145429
  C     -6.145057     2.007952     0.645943
  C     -5.339010     0.906565     0.077000
  C     -5.886540    -0.281211    -0.486497
  C     -5.175413    -1.454547    -0.707290
  C     -5.658176    -2.763957    -1.113730
  C     -4.619105    -3.614003    -1.080507
  C     -3.434887    -2.883972    -0.693418
  C     -2.228218    -3.454215    -0.515845
  S      0.162205    -3.834069     0.732995
  N      4.072030    -1.112011     0.149709
  N      3.866972     1.564393    -0.408646
  S     -0.366893     3.979190     0.216650
  N     -4.040773     1.111625     0.236534
  N     -3.836576    -1.558137    -0.516542
  H     -0.759270    -1.181713    -1.544151
  H      1.782486    -1.052534    -0.886455
  H      5.443831    -3.784716     1.662923
  H      7.228632    -2.030272     0.741670
  H      6.628025     3.020092    -1.435390
  H      4.510688     4.632666    -1.430032
  H     -5.474856     3.817227     1.642116
  H     -7.218591     2.069771     0.638457
  H     -6.682400    -2.982641    -1.349468
  H     -4.625578    -4.668427    -1.302209
  H     -1.286085     0.580233     1.010071
  H      1.197671     0.718911     0.273789
  H      3.373717     0.741816    -0.066021
  C      2.899349    -4.300520     1.636624
  N      2.956020    -5.288341     2.221412
  N      7.349133     0.336178    -0.744041
  O      7.878962    -0.722567    -1.037634
  O      7.947472     1.398935    -0.694844
  F      2.096083     4.699860    -0.777856
  C     -2.957597     4.372205     1.651373
  N     -3.060264     5.420352     2.111807
  N     -7.304752    -0.272797    -0.803045
  O     -7.788935     0.783978    -1.171032
  O     -7.943140    -1.307564    -0.699167
  F     -2.228238    -4.803897    -0.576869
  H     -3.302326    -0.751932    -0.195648
56
id_28_30_maxcontrast_2_S_NH_CH_CH_CH SCF Done: -2170.14263489 A.U.
  C      1.236087     3.039252    -0.087146
  C      2.588497     3.497718     0.019837
  C      3.760724     2.818161     0.015825
  N      3.969959     1.443032    -0.049545
  C      5.282687     1.284709    -0.036012
  C      5.970659     0.035060    -0.059316
  C      5.382504    -1.187779    -0.028723
  C      6.047721    -2.480392    -0.044295
  C      5.108788    -3.436154    -0.011711
  C      3.794184    -2.808650     0.033621
  C      2.634548    -3.502459     0.068675
  C      1.276007    -3.041105     0.137874
  C      0.716696    -1.818877     0.447468
  C     -0.692916    -1.819707     0.417238
  C     -1.236085    -3.039231     0.086714
  C     -2.588483    -3.497672    -0.020545
  C     -3.760717    -2.818126    -0.016356
  N     -3.969963    -1.443021     0.049441
  C     -5.282697    -1.284709     0.036100
  C     -5.970674    -0.035074     0.059817
  C     -5.382519     1.187771     0.029334
  C     -6.047711     2.480390     0.045133
  C     -5.108766     3.436139     0.012410
  C     -3.794182     2.808617    -0.033204
  C     -2.634545     3.502420    -0.068466
  C     -1.276016     3.041079    -0.137886
  C     -0.716737     1.818767    -0.447208
  C      0.692876     1.819621    -0.417206
  C      5.045626     3.510739     0.076533
  C      5.992412     2.563182     0.032194
  C     -5.045614    -3.510698    -0.077231
  C     -5.992409    -2.563169    -0.032469
  H     -1.297993     0.955708    -0.739626
  H      1.310047     0.969367    -0.663945
  H      2.695783     4.573533     0.119460
  H      5.168021     4.582273     0.135524
  H      7.065657     2.680978     0.053436
  H      7.051756     0.063463    -0.086476
  H      7.119090    -2.603257    -0.080151
  H      5.253213    -4.505848    -0.011179
  H      2.759303    -4.577908     0.022002
  H      1.297934    -0.955931     0.740259
  H     -1.310123    -0.969536     0.664174
  H     -2.695751    -4.573454    -0.120533
  H     -5.168001    -4.582213    -0.136577
  H     -7.065654    -2.680974    -0.053651
  H     -7.051767    -0.063485     0.087134
  H     -2.759296     4.577869    -0.021777
  H     -7.119071     2.603272     0.081202
  H     -5.253173     4.505835     0.011962
  S      0.029009    -4.199924    -0.187012
  S     -0.028974     4.200020     0.186407
  N     -4.033337     1.445003    -0.026463
  N      4.033318    -1.445030     0.026913
  H     -3.372531     0.678254     0.001448
  H      3.372487    -0.678317    -0.001401
64
id_28_30_maxcontrast_2_S_NH_CNHH_CF_CNOO SCF Done: -2888.34027271 A.U.
  C     -2.057664     2.513323     0.556416
  C     -1.207536     1.443674     0.334480
  C     -0.049698     1.776159    -0.386593
  C      0.009056     3.102503    -0.721866
  C      1.038971     3.812752    -1.433221
  C      2.392727     3.428153    -1.506957
  C      3.404753     4.139726    -2.228926
  C      4.595100     3.582351    -1.869241
  C      4.261591     2.534363    -0.957357
  C      5.234912     1.731668    -0.277181
  C      5.113042     0.564519     0.391579
  C      6.134755    -0.146544     1.100006
  C      5.611424    -1.300102     1.563988
  C      4.227389    -1.386835     1.124945
  C      3.347090    -2.467418     1.207520
  C      2.057569    -2.513292     0.556512
  C      1.207495    -1.443610     0.334504
  C      0.049709    -1.776093    -0.386652
  C     -0.009042    -3.102443    -0.721877
  C     -1.038882    -3.812697    -1.433347
  C     -2.392637    -3.428163    -1.507046
  C     -3.404667    -4.139731    -2.229027
  C     -4.595013    -3.582400    -1.869300
  C     -4.261503    -2.534434    -0.957367
  C     -5.234829    -1.731802    -0.277115
  C     -5.112985    -0.564632     0.391631
  C     -6.134686     0.146332     1.100167
  C     -5.611424     1.299960     1.564063
  C     -4.227450     1.386829     1.124871
  C     -3.347207     2.467483     1.207353
  S     -1.376344     3.966838    -0.104809
  N      2.948025     2.429997    -0.751784
  N      3.965259    -0.221082     0.474529
  S      1.376333    -3.966757    -0.104682
  N     -2.947944    -2.430045    -0.751826
  N     -3.965291     0.221115     0.474392
  H     -1.377475     0.465852     0.759784
  H      0.731578     1.085391    -0.655174
  H      3.270201     4.947463    -2.933507
  H      5.586009     3.855670    -2.194038
  H      7.143639     0.210847     1.227944
  H      6.103113    -2.058970     2.141190
  H     -3.270093    -4.947458    -2.933618
  H     -5.585927    -3.855754    -2.194047
  H     -7.143519    -0.211156     1.228232
  H     -6.103120     2.058772     2.141331
  H     -0.731523    -1.085311    -0.655319
  H      1.377429    -0.465777     0.759788
  H      3.118852     0.019370    -0.017284
  N      0.663959     4.964096    -2.015564
  H      1.346776     5.600256    -2.388652
  H     -0.308239     5.206368    -2.107766
  F      6.481146     2.238314    -0.330536
  N      3.824387    -3.676276     1.810233
  O      4.719201    -3.636506     2.641254
  O      3.291064    -4.727419     1.460731
  N     -0.663774    -4.963960    -2.015792
  H      0.308444    -5.206175    -2.107939
  H     -1.346534    -5.600054    -2.389096
  F     -6.481019    -2.238553    -0.330336
  N     -3.824596     3.676365     1.809951
  O     -3.291322     4.727520     1.460404
  O     -4.719450     3.636624     2.640924
  H     -3.118855    -0.019320    -0.017377
64
id_28_30_maxcontrast_2_S_O_CCHHH_CF_CNOO SCF Done: -2895.91442173 A.U.
  C     -2.376970    -2.374426    -0.459974
  C     -1.421375    -1.388758    -0.346358
  C     -0.265044    -1.807067     0.331876
  C     -0.333613    -3.109096     0.767208
  C      0.636206    -3.889085     1.499972
  C      1.984070    -3.641017     1.480625
  C      3.010859    -4.407217     2.170337
  C      4.197855    -3.930737     1.747246
  C      3.874873    -2.862885     0.816944
  C      4.901865    -2.160811     0.082357
  C      4.962893    -0.965658    -0.528803
  C      6.075811    -0.418273    -1.247513
  C      5.745994     0.824277    -1.636818
  C      4.418303     1.093111    -1.131143
  C      3.670307     2.234663    -1.108467
  C      2.376972     2.374410    -0.459971
  C      1.421380     1.388741    -0.346339
  C      0.265052     1.807056     0.331898
  C      0.333622     3.109091     0.767212
  C     -0.636198     3.889091     1.499966
  C     -1.984063     3.641022     1.480620
  C     -3.010852     4.407229     2.170324
  C     -4.197848     3.930745     1.747234
  C     -3.874864     2.862886     0.816941
  C     -4.901855     2.160811     0.082356
  C     -4.962885     0.965656    -0.528801
  C     -6.075803     0.418271    -1.247512
  C     -5.745988    -0.824280    -1.636812
  C     -4.418300    -1.093115    -1.131131
  C     -3.670314    -2.234673    -1.108454
  S     -1.850604    -3.831636     0.311209
  N      2.588637    -2.680838     0.669464
  O      3.958543    -0.025733    -0.506488
  S      1.850615     3.831623     0.311210
  N     -2.588629     2.680835     0.669468
  O     -3.958537     0.025729    -0.506480
  H     -1.560582    -0.399421    -0.753573
  H      0.605933    -1.196637     0.504984
  H      2.857936    -5.205186     2.878054
  H      5.188362    -4.259268     2.017805
  H      7.000367    -0.943673    -1.421834
  H      6.332921     1.524801    -2.200200
  H     -2.857930     5.205203     2.878035
  H     -5.188355     4.259280     2.017790
  H     -7.000357     0.943673    -1.421836
  H     -6.332913    -1.524806    -2.200195
  H     -0.605925     1.196629     0.505015
  H      1.560583     0.399401    -0.753547
  F      6.058150    -2.862890     0.021993
  N      4.270902     3.419820    -1.697960
  O      5.065788     3.295136    -2.613651
  O      3.939514     4.497683    -1.233298
  F     -6.058139     2.862892     0.021986
  N     -4.270936    -3.419811    -1.697958
  O     -3.939563    -4.497691    -1.233326
  O     -5.065836    -3.295090    -2.613631
  C     -0.088233     5.044320     2.289906
  H      0.630895     4.685831     3.029779
  H      0.450373     5.731357     1.631577
  H     -0.859532     5.612671     2.798515
  C      0.088240    -5.044309     2.289921
  H     -0.630887    -4.685814     3.029792
  H     -0.450365    -5.731350     1.631597
  H      0.859540    -5.612656     2.798535
62
id_28_30_maxcontrast_2_S_O_CCN_CCN_CNHH SCF Done: -2689.44209125 A.U.
  C     -1.308003     3.058632    -0.460357
  C     -0.710635     1.838205    -0.652852
  C      0.584682     1.763660    -0.106517
  C      0.972564     2.925862     0.515980
  C      2.237504     3.256395     1.147579
  C      3.405360     2.557445     1.031788
  C      4.694217     3.043167     1.552367
  C      5.616023     2.198451     1.089542
  C      4.878698     1.165207     0.326484
  C      5.571104     0.103818    -0.328974
  C      5.065114    -1.091299    -0.828485
  C      5.788609    -2.097065    -1.530536
  C      4.935179    -3.135407    -1.724542
  C      3.693230    -2.789279    -1.149365
  C      2.570687    -3.555839    -0.957283
  C      1.307955    -3.058626    -0.460365
  C      0.710603    -1.838179    -0.652837
  C     -0.584670    -1.763600    -0.106437
  C     -0.972544    -2.925774     0.516116
  C     -2.237458    -3.256337     1.147737
  C     -3.405342    -2.557444     1.031862
  C     -4.694221    -3.043217     1.552332
  C     -5.616024    -2.198560     1.089385
  C     -4.878684    -1.165289     0.326404
  C     -5.571074    -0.103923    -0.329107
  C     -5.065123     1.091257    -0.828506
  C     -5.788643     2.097029    -1.530528
  C     -4.935285     3.135451    -1.724380
  C     -3.693325     2.789337    -1.149202
  C     -2.570756     3.555878    -0.957204
  S     -0.276276     4.125589     0.439510
  N      3.580621     1.386447     0.320965
  O      3.801522    -1.504267    -0.638151
  S      0.276300    -4.125523     0.439607
  N     -3.580594    -1.386457     0.321015
  O     -3.801565     1.504287    -0.638090
  H     -1.193339     1.040388    -1.198006
  H      1.249137     0.916426    -0.160140
  H      4.831443     3.926481     2.156341
  H      6.685509     2.226704     1.229117
  H      6.819058    -2.011531    -1.832215
  H      5.154726    -4.056129    -2.242820
  H     -4.831480    -3.926536     2.156290
  H     -6.685526    -2.226905     1.228824
  H     -6.819084     2.011486    -1.832225
  H     -5.154880     4.056218    -2.242560
  H     -1.249096    -0.916345    -0.160061
  H      1.193295    -1.040410    -1.198073
  C      2.273126     4.478184     1.891693
  N      2.271852     5.466549     2.479354
  C      6.981147     0.254227    -0.480120
  N      8.119458     0.362611    -0.612054
  N      2.627539    -4.897210    -1.194970
  H      3.502966    -5.346324    -1.399018
  H      1.788285    -5.388706    -1.454301
  C     -2.273049    -4.478078     1.891933
  N     -2.271758    -5.466403     2.479658
  C     -6.981095    -0.254409    -0.480395
  N     -8.119385    -0.362855    -0.612444
  N     -2.627580     4.897282    -1.194800
  H     -3.503026     5.346280    -1.399053
  H     -1.788330     5.388681    -1.454358
60
id_28_30_maxcontrast_2_S_O_CCN_CF_CNOO SCF Done: -3001.74552935 A.U.
  C      2.573147     2.284043    -0.502629
  C      1.555688     1.352063    -0.514112
  C      0.378645     1.806242     0.098104
  C      0.502451     3.079079     0.605327
  C     -0.486355     3.891124     1.268637
  C     -1.844555     3.731238     1.254380
  C     -2.793934     4.640020     1.889569
  C     -4.013932     4.231403     1.507821
  C     -3.785407     3.059412     0.662687
  C     -4.878333     2.383206     0.009878
  C     -5.019253     1.166334    -0.544652
  C     -6.196523     0.640576    -1.176013
  C     -5.939631    -0.627716    -1.531455
  C     -4.594855    -0.932605    -1.093171
  C     -3.897581    -2.100784    -1.069735
  C     -2.573053    -2.284065    -0.502874
  C     -1.555830    -1.351819    -0.513689
  C     -0.378834    -1.805897     0.098723
  C     -0.502473    -3.078936     0.605439
  C      0.486278    -3.890911     1.268989
  C      1.844461    -3.731103     1.254628
  C      2.793856    -4.639749     1.890018
  C      4.013838    -4.231275     1.508084
  C      3.785291    -3.059481     0.662656
  C      4.878212    -2.383434     0.009607
  C      5.019109    -1.166583    -0.544941
  C      6.196365    -0.640818    -1.176349
  C      5.939562     0.627563    -1.531505
  C      4.594844     0.932474    -1.093040
  C      3.897715     2.100692    -1.069343
  S      2.083665     3.731826     0.304333
  N     -2.520608     2.758015     0.527027
  O     -4.054292     0.191545    -0.540084
  S     -2.083401    -3.732034     0.303693
  N      2.520513    -2.758138     0.526893
  O      4.054193    -0.191746    -0.540154
  H      1.669130     0.378716    -0.966127
  H     -0.542313     1.250392     0.172248
  H     -2.535254     5.478106     2.517649
  H     -4.973885     4.658377     1.747873
  H     -7.107576     1.198385    -1.317018
  H     -6.586770    -1.324349    -2.030992
  H      2.535190    -5.477642     2.518363
  H      4.973802    -4.658158     1.748261
  H      7.107319    -1.198725    -1.317614
  H      6.586669     1.324241    -2.031035
  H      0.541909    -1.249747     0.173375
  H     -1.669398    -0.378353    -0.965392
  C      0.010198     5.024482     1.999231
  N      0.415503     5.926033     2.583893
  F     -6.002503     3.136485    -0.026946
  N     -4.588403    -3.281185    -1.579839
  O     -5.394028    -3.152254    -2.483074
  O     -4.310687    -4.346304    -1.059937
  C     -0.010368    -5.024042     1.999863
  N     -0.415721    -5.925420     2.584759
  F      6.002279    -3.136821    -0.027347
  N      4.588755     3.281145    -1.579112
  O      4.311654     4.346050    -1.058444
  O      5.393942     3.152403    -2.482746
58
id_28_30_maxcontrast_2_S_O_CF_CF_CNOO SCF Done: -3015.81641885 A.U.
  C      2.687169    -2.290008     0.369389
  C      1.690213    -1.329366     0.379587
  C      0.472528    -1.789143    -0.135189
  C      0.544055    -3.095235    -0.566202
  C     -0.472212    -3.919967    -1.116162
  C     -1.831623    -3.793753    -1.143206
  C     -2.723650    -4.777868    -1.710759
  C     -3.971018    -4.361853    -1.404093
  C     -3.797902    -3.124783    -0.667084
  C     -4.923485    -2.421100    -0.105226
  C     -5.110470    -1.182992     0.387122
  C     -6.319924    -0.649287     0.934094
  C     -6.097257     0.637232     1.254711
  C     -4.735837     0.939182     0.880671
  C     -4.040298     2.117440     0.864761
  C     -2.687180     2.289984     0.369239
  C     -1.690339     1.329214     0.379076
  C     -0.472636     1.788973    -0.135689
  C     -0.544027     3.095189    -0.566321
  C      0.472204     3.920009    -1.116222
  C      1.831622     3.793871    -1.143113
  C      2.723675     4.777980    -1.710637
  C      3.971031     4.361950    -1.403936
  C      3.797876     3.124873    -0.666936
  C      4.923450     2.421129    -0.105132
  C      5.110461     1.182962     0.387054
  C      6.319987     0.649216     0.933844
  C      6.097333    -0.637297     1.254480
  C      4.735864    -0.939215     0.880601
  C      4.040334    -2.117460     0.864734
  S      2.123290    -3.772430    -0.320262
  N     -2.537831    -2.779754    -0.520683
  O     -4.157270    -0.190055     0.394868
  S     -2.123282     3.772487    -0.320070
  N      2.537801     2.779861    -0.520571
  O      4.157244     0.190044     0.394890
  H      1.850555    -0.333048     0.760603
  H     -0.440306    -1.216990    -0.195929
  H     -2.425886    -5.662705    -2.249597
  H     -4.911316    -4.834315    -1.636549
  H     -7.231579    -1.212025     1.049922
  H     -6.777630     1.342374     1.692840
  H      2.425941     5.662807    -2.249509
  H      4.911337     4.834439    -1.636301
  H      7.231680     1.211923     1.049525
  H      6.777767    -1.342451     1.692502
  H      0.440102     1.216688    -0.196737
  H     -1.850761     0.332832     0.759867
  F      0.006470    -5.047502    -1.660812
  F     -6.041586    -3.180801    -0.083421
  N     -4.760610     3.301244     1.300296
  O     -5.653423     3.190427     2.121913
  O     -4.422534     4.366168     0.809696
  F     -0.006511     5.047496    -1.660923
  F      6.041576     3.180806    -0.083332
  N      4.760664    -3.301272     1.300334
  O      4.422575    -4.366223     0.809797
  O      5.653477    -3.190391     2.121924
60
id_28_30_maxcontrast_2_S_O_CH_CCN_CNOO SCF Done: -2803.25916941 A.U.
  C      2.395099    -2.501759    -0.592119
  C      1.504131    -1.638850     0.170822
  C      0.204495    -1.955282     0.064392
  C     -0.045680    -3.087592    -0.797853
  C     -1.179191    -3.789065    -0.978590
  C     -2.462117    -3.571883    -0.345744
  C     -3.370420    -4.693848    -0.081976
  C     -4.401563    -4.181672     0.604483
  C     -4.148028    -2.743455     0.687195
  C     -5.038591    -1.842444     1.195746
  C     -5.047785    -0.410993     1.105979
  C     -5.962480     0.472367     1.617641
  C     -5.630071     1.740985     1.109069
  C     -4.531676     1.561725     0.315926
  C     -3.755060     2.479407    -0.501585
  C     -2.395033     2.501631    -0.592248
  C     -1.504049     1.638627     0.170574
  C     -0.204408     1.955012     0.064084
  C      0.045758     3.087370    -0.798104
  C      1.179204     3.788966    -0.978752
  C      2.462101     3.571838    -0.345837
  C      3.370291     4.693838    -0.081857
  C      4.401379     4.181683     0.604700
  C      4.147914     2.743444     0.687305
  C      5.038447     1.842450     1.195937
  C      5.047718     0.411012     1.106048
  C      5.962530    -0.472345     1.617514
  C      5.630178    -1.740924     1.108833
  C      4.531750    -1.561662     0.315755
  C      3.755127    -2.479354    -0.501728
  S      1.468034    -3.640585    -1.538607
  N     -2.927818    -2.432685     0.099706
  O     -4.162484     0.253702     0.318706
  S     -1.468056     3.640299    -1.538907
  N      2.927809     2.432620     0.099653
  O      4.162441    -0.253653     0.318700
  H      1.897005    -0.835208     0.774029
  H     -0.611150    -1.463146     0.572739
  H     -3.203297    -5.720628    -0.370904
  H     -5.273579    -4.687959     0.988148
  H     -6.786542     0.220989     2.265387
  H     -6.141360     2.671494     1.273655
  H      3.203156     5.720627    -0.370744
  H      5.273309     4.688011     0.988513
  H      6.786624    -0.221003     2.265238
  H      6.141620    -2.671385     1.273251
  H      0.611262     1.462839     0.572352
  H     -1.896920     0.834982     0.773782
  H     -1.121495    -4.688390    -1.584172
  C     -6.188553    -2.376175     1.869857
  N     -7.106051    -2.787269     2.424387
  N     -4.517998     3.498163    -1.204196
  O     -3.925148     4.160841    -2.043976
  O     -5.690893     3.651356    -0.923530
  H      1.121461     4.688324    -1.584276
  C      6.188280     2.376188     1.870256
  N      7.105694     2.787290     2.424918
  N      4.518177    -3.497839    -1.204640
  O      3.925164    -4.160995    -2.043925
  O      5.691343    -3.650294    -0.924713
58
id_28_30_maxcontrast_2_S_O_CH_CF_CNOO SCF Done: -2817.31495487 A.U.
  C      2.744567    -2.283435     0.251884
  C      1.740720    -1.331800     0.311633
  C      0.500204    -1.799175    -0.143035
  C      0.549277    -3.104504    -0.581388
  C     -0.460827    -3.964630    -1.094490
  C     -1.815681    -3.833220    -1.102543
  C     -2.703169    -4.864711    -1.609969
  C     -3.956637    -4.461012    -1.330608
  C     -3.802785    -3.175077    -0.665253
  C     -4.947082    -2.460733    -0.154858
  C     -5.153866    -1.206429     0.284246
  C     -6.384687    -0.662084     0.775303
  C     -6.178623     0.634694     1.058887
  C     -4.805824     0.932969     0.720728
  C     -4.115615     2.111015     0.695940
  C     -2.744565     2.283381     0.251886
  C     -1.740720     1.331743     0.311607
  C     -0.500216     1.799129    -0.143081
  C     -0.549298     3.104468    -0.581409
  C      0.460797     3.964611    -1.094498
  C      1.815652     3.833210    -1.102549
  C      2.703137     4.864715    -1.609954
  C      3.956606     4.461023    -1.330586
  C      3.802758     3.175076    -0.665253
  C      4.947053     2.460735    -0.154849
  C      5.153836     1.206428     0.284245
  C      6.384650     0.662087     0.775329
  C      6.178584    -0.634692     1.058904
  C      4.805802    -0.932967     0.720696
  C      4.115634    -2.111029     0.695894
  S      2.148158    -3.761354    -0.416248
  N     -2.553597    -2.797218    -0.541352
  O     -4.207195    -0.209672     0.287641
  S     -2.148182     3.761305    -0.416248
  N      2.553573     2.797203    -0.541375
  O      4.207168     0.209669     0.287607
  H      1.912975    -0.334717     0.686360
  H     -0.415138    -1.227680    -0.159366
  H     -2.388628    -5.775583    -2.097243
  H     -4.889804    -4.960801    -1.532037
  H     -7.296292    -1.226787     0.880503
  H     -6.876503     1.349569     1.451792
  H      2.388592     5.775592    -2.097217
  H      4.889770     4.960823    -1.531997
  H      7.296249     1.226794     0.880560
  H      6.876449    -1.349574     1.451832
  H      0.415129     1.227640    -0.159432
  H     -1.912964     0.334657     0.686337
  F     -6.061088    -3.229407    -0.127751
  N     -4.861009     3.301334     1.077563
  O     -5.761924     3.206757     1.892213
  O     -4.534305     4.351442     0.550348
  F      6.061053     3.229418    -0.127710
  N      4.861137    -3.301262     1.077572
  O      4.534473    -4.351465     0.550518
  O      5.762040    -3.206525     1.892215
  H      0.099317     4.899356    -1.514673
  H     -0.099352    -4.899371    -1.514681
62
id_28_30_maxcontrast_2_S_O_CNHH_CCN_CCN SCF Done: -2689.46150689 A.U.
  C     -1.376775     2.863587     0.435274
  C     -0.957008     1.671162    -0.102513
  C      0.307814     1.766306    -0.719830
  C      0.846713     3.021334    -0.663513
  C      2.075256     3.513889    -1.255659
  C      3.258307     2.788255    -1.324576
  C      4.448459     3.205988    -2.013173
  C      5.417726     2.330316    -1.646712
  C      4.782718     1.395553    -0.751940
  C      5.531336     0.367329    -0.038694
  C      5.096785    -0.766409     0.562958
  C      5.857327    -1.717186     1.334757
  C      5.029622    -2.710839     1.694768
  C      3.738723    -2.415349     1.128933
  C      2.613583    -3.179282     1.126365
  C      1.376516    -2.863094     0.435791
  C      0.956604    -1.670584    -0.101572
  C     -0.307891    -1.765888    -0.719630
  C     -0.846370    -3.021109    -0.664090
  C     -2.074768    -3.513609    -1.256732
  C     -3.258024    -2.788340    -1.324942
  C     -4.448265    -3.205968    -2.013500
  C     -5.417609    -2.330631    -1.646484
  C     -4.782533    -1.396094    -0.751450
  C     -5.531173    -0.368090    -0.037907
  C     -5.096752     0.765927     0.563300
  C     -5.857361     1.716756     1.334985
  C     -5.029912     2.710901     1.694201
  C     -3.739016     2.415500     1.128310
  C     -2.614071     3.179726     1.125383
  S     -0.204205     4.114966     0.182282
  N      3.499488     1.653668    -0.577611
  O      3.805211    -1.218875     0.485944
  S      0.204292    -4.114792     0.181607
  N     -3.499283    -1.654069    -0.577462
  O     -3.805321     1.218745     0.485810
  H     -1.549086     0.770208    -0.045743
  H      0.816213     0.955078    -1.216711
  H      4.552760     4.026233    -2.708358
  H      6.452002     2.317700    -1.954476
  H      6.906804    -1.609592     1.557891
  H      5.251660    -3.593947     2.271921
  H     -4.552694    -4.026112    -2.708783
  H     -6.451992    -2.318174    -1.953892
  H     -6.906731     1.608916     1.558502
  H     -5.252120     3.594238     2.270939
  H     -0.816365    -0.954631    -1.216374
  H      1.548415    -0.769486    -0.044217
  N      2.031456     4.783889    -1.709204
  H      1.150429     5.233462    -1.893315
  H      2.871100     5.245977    -2.013510
  C      6.942746     0.590486     0.061555
  N      8.076557     0.764190     0.134521
  C      2.702658    -4.428405     1.809848
  N      2.769995    -5.440883     2.350874
  N     -2.030408    -4.783179    -1.711476
  H     -1.149149    -5.232336    -1.895454
  H     -2.869749    -5.245358    -2.016478
  C     -6.942461    -0.591734     0.063016
  N     -8.076182    -0.765815     0.136502
  C     -2.703618     4.429207     1.808186
  N     -2.771300     5.441967     2.348645
64
id_28_30_maxcontrast_2_S_O_CNHH_CF_CCHHH SCF Done: -2597.65619358 A.U.
  C      1.466593     2.982245    -0.522975
  C      0.980204     1.761193    -0.105634
  C     -0.298186     1.838110     0.480057
  C     -0.802191     3.110643     0.534838
  C     -2.031844     3.591138     1.119404
  C     -3.219100     2.867611     1.174641
  C     -4.421938     3.287831     1.839048
  C     -5.378292     2.388151     1.489817
  C     -4.719426     1.438061     0.632657
  C     -5.434845     0.367146    -0.016149
  C     -5.066741    -0.796278    -0.577827
  C     -5.912224    -1.739978    -1.255977
  C     -5.149177    -2.783693    -1.617401
  C     -3.803409    -2.539285    -1.146078
  C     -2.715808    -3.344802    -1.160058
  C     -1.466592    -2.982245    -0.522976
  C     -0.980204    -1.761192    -0.105637
  C      0.298186    -1.838110     0.480055
  C      0.802191    -3.110643     0.534838
  C      2.031844    -3.591137     1.119407
  C      3.219099    -2.867611     1.174643
  C      4.421937    -3.287829     1.839051
  C      5.378291    -2.388149     1.489818
  C      4.719425    -1.438062     0.632657
  C      5.434844    -0.367147    -0.016151
  C      5.066741     0.796277    -0.577830
  C      5.912225     1.739976    -1.255978
  C      5.149179     2.783692    -1.617402
  C      3.803411     2.539284    -1.146076
  C      2.715810     3.344803    -1.160056
  S      0.313229     4.240060    -0.179671
  N     -3.439474     1.713335     0.455962
  O     -3.788238    -1.297974    -0.555725
  S     -0.313230    -4.240059    -0.179671
  N      3.439474    -1.713336     0.455962
  O      3.788238     1.297974    -0.555724
  H      1.541158     0.848015    -0.230105
  H     -0.850493     0.996880     0.869406
  H     -4.546544     4.126874     2.508548
  H     -6.415284     2.367159     1.784428
  H     -6.966863    -1.594261    -1.421587
  H     -5.472460    -3.667256    -2.141004
  H      4.546543    -4.126871     2.508552
  H      6.415283    -2.367158     1.784430
  H      6.966862     1.594258    -1.421589
  H      5.472460     3.667256    -2.141002
  H      0.850494    -0.996879     0.869404
  H     -1.541157    -0.848015    -0.230109
  N     -1.999625     4.862948     1.583021
  H     -1.122149     5.293184     1.820798
  H     -2.843108     5.302443     1.907557
  F     -6.777139     0.593997    -0.060809
  N      1.999623    -4.862946     1.583025
  H      1.122146    -5.293180     1.820807
  H      2.843105    -5.302439     1.907567
  F      6.777139    -0.594001    -0.060812
  C     -2.798545    -4.705865    -1.801092
  H     -2.016336    -4.829222    -2.554507
  H     -2.666225    -5.502466    -1.061856
  H     -3.754234    -4.874647    -2.290403
  C      2.798548     4.705867    -1.801087
  H      2.016338     4.829223    -2.554502
  H      2.666226     5.502466    -1.061851
  H      3.754237     4.874649    -2.290397
60
id_28_30_maxcontrast_2_S_O_CNHH_CF_CCN SCF Done: -2703.51103454 A.U.
  C      1.604214    -2.884306     0.438368
  C      1.042387    -1.712873    -0.020224
  C     -0.243766    -1.895538    -0.562780
  C     -0.669407    -3.198727    -0.534563
  C     -1.874699    -3.781757    -1.066650
  C     -3.105714    -3.120858    -1.164649
  C     -4.275642    -3.639120    -1.813074
  C     -5.284105    -2.776856    -1.511682
  C     -4.684147    -1.756582    -0.700332
  C     -5.454081    -0.706756    -0.092628
  C     -5.145867     0.481651     0.461264
  C     -6.027931     1.399920     1.112754
  C     -5.307582     2.482005     1.465535
  C     -3.963173     2.262960     1.007107
  C     -2.901364     3.125341     1.035295
  C     -1.604335     2.884176     0.438279
  C     -1.042066     1.712730    -0.019681
  C      0.244020     1.895550    -0.562289
  C      0.669236     3.198931    -0.534836
  C      1.874659     3.781858    -1.066707
  C      3.105748     3.121039    -1.164426
  C      4.275846     3.639661    -1.812284
  C      5.284268     2.777334    -1.510976
  C      4.684170     1.756706    -0.700218
  C      5.453993     0.706617    -0.092889
  C      5.145766    -0.481749     0.461130
  C      6.027959    -1.400137     1.112236
  C      5.307641    -2.482233     1.465111
  C      3.963135    -2.263067     1.007084
  C      2.901329    -3.125470     1.035265
  S      0.530045    -4.223076     0.204179
  N     -3.386238    -1.953059    -0.506157
  O     -3.881151     1.037817     0.439942
  S     -0.530447     4.223333     0.203112
  N      3.386173     1.953000    -0.506333
  O      3.881007    -1.037811     0.440153
  H      1.553684    -0.764797     0.044571
  H     -0.853818    -1.111086    -0.983386
  H     -4.347183    -4.512728    -2.444662
  H     -6.317938    -2.827594    -1.813174
  H     -7.078093     1.217655     1.271842
  H     -5.639555     3.375222     1.968924
  H      4.347659     4.513601    -2.443388
  H      6.318195     2.828366    -1.812080
  H      7.078179    -1.217971     1.271036
  H      5.639721    -3.375523     1.968297
  H      0.854464     1.111103    -0.982315
  H     -1.552904     0.764433     0.045666
  N     -1.791261    -5.070119    -1.448022
  H     -0.898542    -5.512090    -1.589940
  H     -2.620170    -5.585118    -1.689594
  F     -6.779417    -0.979500    -0.071035
  C     -3.144052     4.396542     1.628321
  N     -3.335532     5.429728     2.097977
  N      1.791294     5.070262    -1.448075
  H      0.898600     5.512142    -1.590413
  H      2.620238     5.585185    -1.689677
  F      6.779413     0.979060    -0.071697
  C      3.144185    -4.396809     1.627926
  N      3.335754    -5.430113     2.097288
58
id_28_30_maxcontrast_2_S_O_CNHH_CF_CF SCF Done: -2717.54673571 A.U.
  C     -1.122984    -3.100188    -0.374788
  C     -0.683572    -1.866312     0.049848
  C      0.644781    -1.895317     0.516149
  C      1.218329    -3.139123     0.454915
  C      2.524693    -3.572912     0.894844
  C      3.655178    -2.763457     0.931441
  C      4.937436    -3.142327     1.459052
  C      5.782805    -2.121781     1.162144
  C      4.980472    -1.145163     0.472130
  C      5.546975     0.065447    -0.066577
  C      5.030346     1.225994    -0.505196
  C      5.746542     2.340714    -1.065230
  C      4.858186     3.315909    -1.321138
  C      3.568359     2.833554    -0.904512
  C      2.398393     3.498531    -0.880209
  C      1.123109     3.100231    -0.374516
  C      0.683482     1.866348     0.049895
  C     -0.644931     1.895432     0.515907
  C     -1.218355     3.139342     0.454653
  C     -2.524722     3.572983     0.894512
  C     -3.655218     2.763450     0.931272
  C     -4.937457     3.142447     1.458786
  C     -5.782832     2.121832     1.162019
  C     -4.980547     1.145097     0.472292
  C     -5.546951    -0.065653    -0.066147
  C     -5.030289    -1.226084    -0.505056
  C     -5.746522    -2.340878    -1.064868
  C     -4.858146    -3.315985    -1.321053
  C     -3.568249    -2.833497    -0.904777
  C     -2.398276    -3.498458    -0.880578
  S      0.109539    -4.304841    -0.216930
  N      3.720149    -1.519061     0.344908
  O      3.691621     1.551758    -0.444724
  S     -0.109498     4.304975    -0.216673
  N     -3.720180     1.518986     0.344959
  O     -3.691487    -1.551689    -0.445035
  H     -1.311726    -0.989274     0.011279
  H      1.187110    -1.044625     0.898075
  H      5.186165    -4.038371     2.009260
  H      6.833123    -2.036653     1.389661
  H      6.811211     2.347492    -1.230489
  H      5.034122     4.293826    -1.737232
  H     -5.186259     4.038566     2.008833
  H     -6.833163     2.036857     1.389540
  H     -6.811245    -2.347770    -1.229773
  H     -5.034107    -4.293923    -1.737085
  H     -1.187499     1.044785     0.897589
  H      1.311508     0.989221     0.011267
  N      2.621619    -4.879497     1.236644
  H      1.801607    -5.397652     1.503129
  H      3.517824    -5.276806     1.457895
  F      6.904787     0.015787    -0.137008
  F      2.444435     4.779857    -1.338575
  N     -2.621798     4.879577     1.236006
  H     -1.801860     5.397756     1.502619
  H     -3.518056     5.276816     1.457077
  F     -6.904810    -0.016292    -0.136055
  F     -2.444326    -4.779802    -1.338898
58
id_28_30_maxcontrast_2_S_O_CNHH_CF_CH SCF Done: -2519.06037928 A.U.
  C      0.917689     3.195288    -0.472633
  C      0.568976     1.923694    -0.071358
  C     -0.752050     1.835576     0.407668
  C     -1.425792     3.030402     0.389657
  C     -2.750970     3.347169     0.860913
  C     -3.815963     2.449012     0.901037
  C     -5.109066     2.712858     1.467524
  C     -5.882354     1.639319     1.155423
  C     -5.025598     0.749513     0.418762
  C     -5.509826    -0.482610    -0.151227
  C     -4.918464    -1.597708    -0.611690
  C     -5.562003    -2.741066    -1.201522
  C     -4.610714    -3.650934    -1.464684
  C     -3.347959    -3.108127    -1.024440
  C     -2.144126    -3.714551    -1.004930
  C     -0.917688    -3.195287    -0.472633
  C     -0.568977    -1.923696    -0.071353
  C      0.752049    -1.835575     0.407673
  C      1.425792    -3.030402     0.389658
  C      2.750969    -3.347169     0.860915
  C      3.815961    -2.449013     0.901037
  C      5.109065    -2.712857     1.467525
  C      5.882355    -1.639320     1.155422
  C      5.025599    -0.749514     0.418761
  C      5.509827     0.482608    -0.151229
  C      4.918464     1.597706    -0.611691
  C      5.562004     2.741065    -1.201521
  C      4.610714     3.650934    -1.464681
  C      3.347960     3.108128    -1.024439
  C      2.144127     3.714551    -1.004929
  S     -0.410051     4.290968    -0.259350
  N     -3.799664     1.223360     0.276995
  O     -3.564941    -1.845469    -0.545505
  S      0.410054    -4.290966    -0.259353
  N      3.799664    -1.223359     0.276994
  O      3.564942     1.845469    -0.545505
  H      1.259099     1.096432    -0.139191
  H     -1.221021     0.934334     0.771093
  H     -5.411358     3.569260     2.053066
  H     -6.917636     1.467677     1.402587
  H     -6.622835    -2.808603    -1.377593
  H     -4.728438    -4.629546    -1.902568
  H      5.411357    -3.569258     2.053067
  H      6.917636    -1.467678     1.402586
  H      6.622835     2.808603    -1.377591
  H      4.728439     4.629548    -1.902562
  H      1.221016    -0.934334     0.771101
  H     -1.259103    -1.096433    -0.139184
  N     -2.949533     4.632970     1.234279
  H     -2.169615     5.212977     1.493274
  H     -3.871516     4.949319     1.478608
  F     -6.867938    -0.518253    -0.227119
  N      2.949531    -4.632971     1.234280
  H      2.169611    -5.212970     1.493293
  H      3.871512    -4.949316     1.478618
  F      6.867937     0.518251    -0.227124
  H     -2.131410    -4.725776    -1.391506
  H      2.131412     4.725778    -1.391503
62
id_28_30_maxcontrast_2_S_O_CNHH_CF_CNHH SCF Done: -2629.75004115 A.U.
  C      1.347424     3.044047    -0.436245
  C      0.866842     1.810676    -0.051145
  C     -0.433065     1.865539     0.487019
  C     -0.958527     3.131030     0.530684
  C     -2.221305     3.587606     1.057917
  C     -3.390393     2.832903     1.082294
  C     -4.630103     3.233446     1.688526
  C     -5.543674     2.292477     1.333528
  C     -4.822927     1.338293     0.532612
  C     -5.477946     0.218147    -0.097175
  C     -5.051147    -0.952295    -0.599027
  C     -5.839529    -1.961428    -1.255098
  C     -5.026758    -2.990715    -1.545171
  C     -3.713216    -2.658778    -1.052559
  C     -2.607834    -3.441525    -1.019548
  C     -1.347411    -3.044005    -0.436172
  C     -0.866580    -1.810527    -0.051762
  C      0.433329    -1.865404     0.486399
  C      0.958568    -3.130968     0.530560
  C      2.221256    -3.587531     1.058218
  C      3.390407    -2.832954     1.082376
  C      4.630126    -3.233373     1.688708
  C      5.543719    -2.292495     1.333510
  C      4.822974    -1.338432     0.532421
  C      5.477904    -0.218339    -0.097390
  C      5.051078     0.952048    -0.599400
  C      5.839603     1.961402    -1.254923
  C      5.026943     2.990888    -1.544623
  C      3.713306     2.658747    -1.052415
  C      2.607927     3.441537    -1.019356
  S      0.169128     4.284713    -0.132241
  N     -3.547169     1.651089     0.392727
  O     -3.751118    -1.399280    -0.519885
  S     -0.169358    -4.284729    -0.131516
  N      3.547198    -1.651219     0.392660
  O      3.751027     1.399004    -0.520413
  H      1.448631     0.909072    -0.166505
  H     -0.989427     1.014301     0.847931
  H     -4.807493     4.088383     2.325192
  H     -6.589800     2.246516     1.590469
  H     -6.893047    -1.861430    -1.458172
  H     -5.254601    -3.921575    -2.034868
  H      4.807661    -4.088279     2.325385
  H      6.589885    -2.246653     1.590307
  H      6.893140     1.861397    -1.457884
  H      5.254857     3.922078    -2.033647
  H      0.989897    -1.014163     0.846968
  H     -1.448238    -0.908884    -0.167516
  N     -2.242209     4.869654     1.496512
  H     -1.387988     5.320718     1.776763
  H     -3.108977     5.285576     1.789359
  F     -6.825163     0.391207    -0.187092
  N     -2.765887    -4.759844    -1.549579
  H     -2.033617    -5.006334    -2.203919
  H     -2.819496    -5.471794    -0.830264
  N      2.241740    -4.869350     1.497334
  H      1.387360    -5.320144     1.777445
  H      3.108433    -5.285435     1.790108
  F      6.825144    -0.391297    -0.187255
  N      2.766243     4.759991    -1.549212
  H      2.035387     5.005569    -2.205522
  H      2.816634     5.471992    -0.829685
62
id_28_30_maxcontrast_2_S_O_CNHH_CF_CNOO SCF Done: -2928.04940775 A.U.
  C      2.212658    -2.390564     0.572427
  C      1.467543    -1.353663     0.037683
  C      0.298183    -1.781524    -0.608449
  C      0.142271    -3.144733    -0.591805
  C     -0.867206    -3.940703    -1.226657
  C     -2.192634    -3.522087    -1.478103
  C     -3.135038    -4.222715    -2.299030
  C     -4.333897    -3.605882    -2.100660
  C     -4.068459    -2.549088    -1.172159
  C     -5.102388    -1.758662    -0.585220
  C     -5.116744    -0.619158     0.145722
  C     -6.209335    -0.031572     0.832746
  C     -5.765601     1.095373     1.436595
  C     -4.386382     1.248869     1.071954
  C     -3.489240     2.287837     1.252534
  C     -2.212604     2.390745     0.572353
  C     -1.467439     1.353726     0.037693
  C     -0.298141     1.781584    -0.608492
  C     -0.142352     3.144792    -0.592021
  C      0.867146     3.940908    -1.226600
  C      2.192595     3.522302    -1.478002
  C      3.135061     4.222983    -2.298787
  C      4.333935     3.606249    -2.100220
  C      4.068343     2.549149    -1.172042
  C      5.102321     1.758751    -0.585100
  C      5.116777     0.619123     0.145636
  C      6.209427     0.031610     0.832633
  C      5.765842    -1.095487     1.436301
  C      4.386627    -1.249104     1.071675
  C      3.489393    -2.287971     1.252433
  S      1.433155    -3.916657     0.283566
  N     -2.782125    -2.489655    -0.816899
  O     -4.012390     0.183988     0.330295
  S     -1.433609     3.916567     0.283358
  N      2.781947     2.489626    -0.817057
  O      4.012543    -0.184195     0.330073
  H      1.767943    -0.321098     0.113751
  H     -0.411142    -1.129654    -1.094452
  H     -2.936873    -5.041952    -2.974803
  H     -5.287809    -3.844284    -2.542851
  H     -7.204583    -0.444504     0.859369
  H     -6.314072     1.781813     2.051506
  H      2.936869     5.042312    -2.974440
  H      5.287946     3.844715    -2.542153
  H      7.204627     0.444658     0.859319
  H      6.314385    -1.781921     2.051145
  H      0.411228     1.129719    -1.094414
  H     -1.767858     0.321183     0.113999
  N     -0.520430    -5.188825    -1.574932
  H      0.442122    -5.483702    -1.560784
  H     -1.220333    -5.851211    -1.863291
  F     -6.332073    -2.282811    -0.766264
  N     -3.944250     3.405958     2.030299
  O     -4.889398     3.271538     2.792780
  O     -3.344011     4.467972     1.899608
  N      0.520392     5.188982    -1.574826
  H     -0.442050     5.484153    -1.559972
  H      1.220326     5.851510    -1.862772
  F      6.331953     2.283101    -0.765884
  N      3.944379    -3.406267     2.029932
  O      3.343378    -4.467946     1.900034
  O      4.890408    -3.272382     2.791403
60
id_28_30_maxcontrast_2_S_O_CNHH_CF_COH SCF Done: -2669.49906456 A.U.
  C      1.231656     3.044571    -0.452552
  C      0.758288     1.805196    -0.087339
  C     -0.540026     1.852867     0.456652
  C     -1.065046     3.117485     0.511110
  C     -2.335877     3.560989     1.036663
  C     -3.491296     2.788438     1.054947
  C     -4.745375     3.168629     1.646457
  C     -5.631392     2.196718     1.307962
  C     -4.881263     1.243754     0.530503
  C     -5.500289     0.087228    -0.068815
  C     -5.031674    -1.072670    -0.559163
  C     -5.788300    -2.125388    -1.184980
  C     -4.935767    -3.118178    -1.489660
  C     -3.629484    -2.717511    -1.036657
  C     -2.488517    -3.439001    -1.029903
  C     -1.231597    -3.044443    -0.452673
  C     -0.758116    -1.805034    -0.087803
  C      0.540139    -1.852714     0.456275
  C      1.064991    -3.117417     0.511085
  C      2.335649    -3.560729     1.037191
  C      3.491186    -2.788378     1.055211
  C      4.745275    -3.168598     1.646686
  C      5.631388    -2.196922     1.307770
  C      4.881305    -1.243995     0.530326
  C      5.500265    -0.087541    -0.069182
  C      5.031653     1.072422    -0.559375
  C      5.788319     2.125199    -1.185031
  C      4.935856     3.118142    -1.489410
  C      3.629563     2.717447    -1.036462
  C      2.488670     3.439076    -1.029605
  S      0.063185     4.285462    -0.125315
  N     -3.615074     1.588483     0.387928
  O     -3.711091    -1.458083    -0.503518
  S     -0.063166    -4.285368    -0.124947
  N      3.615018    -1.588515     0.388022
  O      3.711088     1.457924    -0.503586
  H      1.343152     0.908058    -0.220668
  H     -1.097481     0.999315     0.808997
  H     -4.949950     4.033058     2.261750
  H     -6.677150     2.128421     1.561253
  H     -6.851278    -2.080383    -1.355342
  H     -5.143648    -4.067225    -1.954252
  H      4.949959    -4.033037     2.261929
  H      6.677247    -2.128923     1.560741
  H      6.851280     2.080117    -1.355478
  H      5.143766     4.067319    -1.953714
  H      1.097779    -0.999177     0.808361
  H     -1.342830    -0.907854    -0.221514
  N     -2.371222     4.842946     1.475696
  H     -1.522963     5.299371     1.766191
  H     -3.241462     5.244514     1.778310
  F     -6.855281     0.202646    -0.140312
  O     -2.585656    -4.739413    -1.497308
  H     -1.976843    -4.851925    -2.235379
  N      2.370723    -4.842481     1.476894
  H      1.522276    -5.298439     1.767529
  H      3.240821    -5.244054     1.779872
  F      6.855244    -0.203043    -0.140940
  O      2.586060     4.739522    -1.496805
  H      1.976932     4.852426    -2.234556
64
id_28_30_maxcontrast_2_S_O_CNHH_COH_CNHH SCF Done: -2581.70516969 A.U.
  C     -1.438447     3.032374    -0.421916
  C     -0.929262     1.796048    -0.062754
  C      0.370115     1.863394     0.457959
  C      0.878914     3.139983     0.524579
  C      2.123651     3.586818     1.070540
  C      3.296407     2.817550     1.123229
  C      4.468531     3.149689     1.870977
  C      5.410059     2.226138     1.517070
  C      4.768131     1.362965     0.564617
  C      5.499390     0.331334    -0.151975
  C      5.079527    -0.835310    -0.683391
  C      5.854308    -1.799202    -1.405463
  C      5.069817    -2.866501    -1.648257
  C      3.780221    -2.588012    -1.075085
  C      2.693064    -3.406274    -1.012343
  C      1.438393    -3.032143    -0.422104
  C      0.929290    -1.795925    -0.062725
  C     -0.370042    -1.863319     0.458263
  C     -0.878745    -3.139908     0.524835
  C     -2.123452    -3.586626     1.071181
  C     -3.296290    -2.817562     1.123456
  C     -4.468563    -3.149662     1.871067
  C     -5.410095    -2.226287     1.516825
  C     -4.768050    -1.363261     0.564234
  C     -5.499311    -0.331635    -0.152364
  C     -5.079506     0.835143    -0.683534
  C     -5.854353     1.799149    -1.405379
  C     -5.069941     2.866571    -1.647903
  C     -3.780340     2.588046    -1.074774
  C     -2.693214     3.406377    -1.011980
  S     -0.279789     4.288831    -0.101902
  N      3.507465     1.708043     0.344486
  O      3.802707    -1.344723    -0.522898
  S      0.279498    -4.288719    -0.101840
  N     -3.507396    -1.708295     0.344322
  O     -3.802731     1.344646    -0.522877
  H     -1.496836     0.887726    -0.193378
  H      0.944034     1.014929     0.798015
  H      4.574991     3.923993     2.617298
  H      6.407717     2.119378     1.917184
  H      6.885708    -1.648899    -1.679213
  H      5.302555    -3.782069    -2.163397
  H     -4.575042    -3.923909     2.617439
  H     -6.407895    -2.119545     1.916570
  H     -6.885738     1.648865    -1.679190
  H     -5.302797     3.782262    -2.162762
  H     -0.943773    -1.014828     0.798571
  H      1.496858    -0.887600    -0.193368
  N      2.159255     4.856804     1.530041
  H      3.034591     5.268504     1.803159
  H      1.309501     5.340194     1.767095
  O      6.846738     0.554716    -0.273585
  H      6.993555     1.504637    -0.226109
  N      2.874500    -4.722139    -1.540366
  H      2.982439    -5.429458    -0.822678
  H      2.132171    -4.998479    -2.170749
  N     -2.158708    -4.856422     1.531304
  H     -1.308769    -5.339577     1.768196
  H     -3.033857    -5.268297     1.804763
  O     -6.846607    -0.555194    -0.274263
  H     -6.993320    -1.505142    -0.227002
  N     -2.874887     4.722305    -1.539829
  H     -2.982290     5.429578    -0.822015
  H     -2.132866     4.998616    -2.170596
62
id_28_30_maxcontrast_2_S_O_CNOO_CF_CNOO SCF Done: -3226.27759552 A.U.
  C      2.271510     2.450121    -0.659237
  C      1.415976     1.396486    -0.413486
  C      0.255191     1.781582     0.269833
  C      0.227267     3.123921     0.570175
  C     -0.826194     3.793947     1.277067
  C     -2.153535     3.508945     1.311006
  C     -3.192921     4.264746     2.009094
  C     -4.362325     3.750906     1.598903
  C     -4.018619     2.669047     0.677099
  C     -5.035490     1.928541    -0.030970
  C     -5.042731     0.737776    -0.653727
  C     -6.131158     0.137790    -1.371902
  C     -5.724160    -1.067439    -1.800916
  C     -4.375127    -1.264253    -1.315660
  C     -3.556457    -2.353583    -1.330478
  C     -2.271577    -2.450225    -0.659206
  C     -1.416266    -1.396443    -0.413228
  C     -0.255517    -1.781341     0.270235
  C     -0.227476    -3.123675     0.570587
  C      0.826134    -3.793706     1.277318
  C      2.153531    -3.508917     1.310898
  C      3.192828    -4.264904     2.008831
  C      4.362274    -3.751204     1.598625
  C      4.018680    -2.669276     0.676888
  C      5.035619    -1.928589    -0.030881
  C      5.042867    -0.737781    -0.653545
  C      6.131424    -0.137592    -1.371360
  C      5.724291     1.067512    -1.800616
  C      4.375155     1.264189    -1.315564
  C      3.556398     2.353430    -1.330468
  S      1.642805     3.938297    -0.028577
  N     -2.732693     2.516330     0.518014
  O     -3.984491    -0.134720    -0.660354
  S     -1.642842    -3.938240    -0.028347
  N      2.732775    -2.516848     0.517311
  O      3.984534     0.134593    -0.660360
  H      1.630660     0.385255    -0.720433
  H     -0.546362     1.118530     0.552355
  H     -3.030185     5.071550     2.703605
  H     -5.359989     4.056296     1.869723
  H     -7.090099     0.606315    -1.520648
  H     -6.271780    -1.788495    -2.378537
  H      3.030047    -5.071728     2.703319
  H      5.359904    -4.056740     1.869409
  H      7.090468    -0.605974    -1.519871
  H      6.271949     1.788621    -2.378132
  H      0.545980    -1.118211     0.552759
  H     -1.631082    -0.385264    -0.720252
  N     -0.411492     4.999228     2.036645
  O      0.173439     5.855062     1.406651
  O     -0.672089     5.042319     3.217362
  F     -6.222967     2.575903    -0.056563
  N     -4.075089    -3.543628    -1.994921
  O     -4.850234    -3.413242    -2.924654
  O     -3.690516    -4.619937    -1.575104
  N      0.411555    -4.998932     2.037077
  O     -0.172708    -5.855226     1.407100
  O      0.672415    -5.041941     3.217736
  F      6.223205    -2.575742    -0.056117
  N      4.074771     3.543523    -1.995083
  O      3.689379     4.619756    -1.575805
  O      4.850597     3.413300    -2.924271
62
id_28_30_maxcontrast_2_S_O_COH_CCN_CNOO SCF Done: -2953.71804719 A.U.
  C     -2.263174     2.524290    -0.611328
  C     -1.443006     1.682789     0.227031
  C     -0.126046     1.976497     0.187500
  C      0.195830     3.055806    -0.694799
  C      1.348018     3.766734    -0.775530
  C      2.576961     3.498664    -0.032502
  C      3.437114     4.576828     0.444513
  C      4.422523     3.972882     1.130903
  C      4.179292     2.541045     1.006668
  C      5.049420     1.571783     1.425952
  C      5.062886     0.170834     1.155234
  C      6.024005    -0.755180     1.481991
  C      5.661859    -1.956876     0.856597
  C      4.491669    -1.706221     0.186652
  C      3.636858    -2.545254    -0.631576
  C      2.263167    -2.524169    -0.611265
  C      1.443098    -1.682948     0.227464
  C      0.126113    -1.976560     0.187898
  C     -0.195876    -3.055538    -0.694760
  C     -1.347874    -3.766842    -0.775227
  C     -2.576924    -3.498815    -0.032425
  C     -3.437423    -4.576938     0.444068
  C     -4.422813    -3.972992     1.130474
  C     -4.179284    -2.541166     1.006668
  C     -5.049380    -1.571859     1.425920
  C     -5.062740    -0.170900     1.155342
  C     -6.023780     0.755163     1.482199
  C     -5.661655     1.956855     0.856812
  C     -4.491581     1.706141     0.186672
  C     -3.636878     2.545286    -0.631593
  S     -1.256356     3.598160    -1.552831
  N      3.006972     2.310276     0.295492
  O      4.119747    -0.414850     0.369798
  S      1.256223    -3.597479    -1.553252
  N     -3.006771    -2.310433     0.295824
  O     -4.119680     0.414778     0.369711
  H     -1.880980     0.909902     0.837483
  H      0.639189     1.488121     0.771961
  H      3.279855     5.628879     0.272004
  H      5.259084     4.426405     1.639335
  H      6.895520    -0.569199     2.088694
  H      6.189989    -2.891920     0.867857
  H     -3.280327    -5.628972     0.271319
  H     -5.259557    -4.426502     1.638615
  H     -6.895230     0.569183     2.088999
  H     -6.189792     2.891894     0.868084
  H     -0.639020    -1.488473     0.772733
  H      1.881153    -0.910407     0.838299
  O      1.457885     4.898683    -1.497207
  H      0.601159     5.194646    -1.828156
  C      6.179351     2.011386     2.197768
  N      7.079953     2.347417     2.825086
  N      4.305159    -3.545350    -1.424806
  O      3.622501    -4.177511    -2.225269
  O      5.500377    -3.725111    -1.273141
  O     -1.457414    -4.898960    -1.496691
  H     -0.600508    -5.194979    -1.827130
  C     -6.179442    -2.011450     2.197561
  N     -7.080139    -2.347471     2.824751
  N     -4.305318     3.545305    -1.424786
  O     -3.622605     4.178145    -2.224674
  O     -5.500703     3.724411    -1.273652
60
id_28_30_maxcontrast_2_S_O_COH_CF_CNOO SCF Done: -2967.77976313 A.U.
  C      2.387260    -2.375996     0.454861
  C      1.544759    -1.335887     0.114413
  C      0.356195    -1.757080    -0.505010
  C      0.287909    -3.116623    -0.659750
  C     -0.723446    -3.907890    -1.302206
  C     -2.072630    -3.631212    -1.379730
  C     -3.034972    -4.463283    -2.053486
  C     -4.248349    -3.943878    -1.751719
  C     -3.979691    -2.800620    -0.910387
  C     -5.035898    -2.045945    -0.292003
  C     -5.102460    -0.848697     0.324536
  C     -6.227015    -0.272394     0.984408
  C     -5.863829     0.942488     1.441911
  C     -4.501775     1.159989     1.026728
  C     -3.687504     2.267167     1.091644
  C     -2.387290     2.375984     0.454758
  C     -1.544612     1.335904     0.114702
  C     -0.356064     1.757094    -0.504769
  C     -0.287969     3.116603    -0.659890
  C      0.723413     3.907940    -1.302241
  C      2.072636     3.631291    -1.379634
  C      3.035005     4.463594    -2.053047
  C      4.248385     3.944183    -1.751267
  C      3.979687     2.800687    -0.910275
  C      5.035923     2.045881    -0.292104
  C      5.102509     0.848620     0.324440
  C      6.227154     0.272204     0.984040
  C      5.863972    -0.942671     1.441573
  C      4.501793    -1.160016     1.026733
  C      3.687459    -2.267161     1.091720
  S      1.689934    -3.903493     0.008269
  N     -2.691295    -2.605264    -0.697981
  O     -4.060315     0.050067     0.388169
  S     -1.690209     3.903437     0.007751
  N      2.691263     2.605181    -0.698118
  O      4.060287    -0.050027     0.388310
  H      1.789671    -0.303692     0.307749
  H     -0.430288    -1.104056    -0.848593
  H     -2.807706    -5.327196    -2.656676
  H     -5.221613    -4.296430    -2.052406
  H     -7.184478    -0.756617     1.085782
  H     -6.452335     1.649351     1.994112
  H      2.807781     5.327660    -2.656031
  H      5.221658     4.296872    -2.051751
  H      7.184702     0.756314     1.085148
  H      6.452539    -1.649623     1.993593
  H      0.430598     1.104134    -0.848043
  H     -1.789344     0.303704     0.308262
  O     -0.339507    -5.071028    -1.846564
  H      0.621940    -5.110754    -1.916521
  F     -6.220791    -2.691565    -0.328366
  N     -4.234668     3.438580     1.734647
  O     -5.137969     3.317219     2.544834
  O     -3.749203     4.520826     1.432274
  O      0.339488     5.071053    -1.846595
  H     -0.621949     5.110805    -1.916642
  F      6.220880     2.691362    -0.328699
  N      4.234633    -3.438558     1.734786
  O      3.748875    -4.520774     1.432775
  O      5.138289    -3.317205     2.544578
62
id_28_30_maxcontrast_2_S_S_CCN_CCN_CNHH SCF Done: -3335.44756069 A.U.
  C      0.445130    -3.373682    -0.305028
  C     -0.037806    -2.143210    -0.683529
  C     -1.374492    -1.924581    -0.306664
  C     -1.930542    -2.997258     0.355862
  C     -3.289217    -3.199434     0.820512
  C     -4.320884    -2.305795     0.699738
  C     -5.729875    -2.636905     0.985184
  C     -6.444333    -1.573151     0.610778
  C     -5.465367    -0.570621     0.147548
  C     -5.804852     0.722805    -0.295571
  C     -4.878698     1.745886    -0.550033
  C     -5.216033     3.037466    -1.028501
  C     -4.149206     3.879588    -1.118125
  C     -2.923679     3.308145    -0.712405
  C     -1.725732     3.995007    -0.570567
  C     -0.445184     3.373689    -0.305059
  C      0.037831     2.143277    -0.683649
  C      1.374546     1.924698    -0.306824
  C      1.930522     2.997345     0.355819
  C      3.289254     3.199543     0.820333
  C      4.320869     2.305804     0.699580
  C      5.729930     2.637060     0.984829
  C      6.444362     1.573204     0.610691
  C      5.465373     0.570544     0.147748
  C      5.804837    -0.722909    -0.295086
  C      4.878644    -1.745979    -0.549767
  C      5.215989    -3.037444    -1.028401
  C      4.149111    -3.879496    -1.118438
  C      2.923582    -3.308110    -0.712786
  C      1.725658    -3.995006    -0.570733
  S     -0.772879    -4.273429     0.547746
  N     -4.222042    -1.026304     0.217750
  S     -3.176563     1.621109    -0.251500
  S      0.772876     4.273395     0.547863
  N      4.222025     1.026291     0.217873
  S      3.176567    -1.621095    -0.251441
  H      0.542388    -1.437015    -1.260158
  H     -1.948623    -1.037736    -0.522806
  H     -6.080070    -3.575808     1.385341
  H     -7.513981    -1.433741     0.641584
  H     -6.232407     3.298043    -1.285319
  H     -4.236003     4.892056    -1.490242
  H      6.080097     3.576129     1.384614
  H      7.514008     1.433768     0.641434
  H      6.232381    -3.298074    -1.285099
  H      4.235979    -4.891867    -1.490811
  H      1.948728     1.037902    -0.523045
  H     -0.542317     1.437147    -1.260409
  C     -3.586956    -4.479891     1.380363
  N     -3.793290    -5.518733     1.829204
  C     -7.183210     1.033864    -0.473972
  N     -8.293542     1.297533    -0.623442
  N     -1.712992     5.347144    -0.638280
  H     -2.565856     5.877954    -0.631464
  H     -0.853513     5.842334    -0.807788
  C      3.587109     4.480077     1.379915
  N      3.793500     5.518996     1.828567
  C      7.183195    -1.034214    -0.473083
  N      8.293505    -1.298149    -0.622239
  N      1.712934    -5.347130    -0.638428
  H      2.565832    -5.877884    -0.631867
  H      0.853413    -5.842309    -0.807756
54
id_28_30_maxcontrast_2_S_S_CH_CH_CH SCF Done: -2855.84580928 A.U.
  C      2.112883    -3.103947     0.049157
  C      3.518829    -3.360834    -0.020990
  C      4.528842    -2.454140    -0.017314
  N      4.376793    -1.074729     0.033893
  C      5.589189    -0.574889     0.017745
  C      5.863103     0.834310     0.038434
  C      4.939407     1.820062     0.029541
  C      5.240692     3.237338     0.042858
  C      4.164018     4.034425     0.015189
  C      2.898938     3.330054    -0.021101
  C      1.699165     3.949240    -0.043433
  C      0.381317     3.373233    -0.086055
  C     -0.039479     2.068685    -0.248299
  C     -1.434678     1.917615    -0.224770
  C     -2.112936     3.103983    -0.048826
  C     -3.518859     3.360815     0.021596
  C     -4.528864     2.454097     0.017740
  N     -4.376809     1.074730    -0.033944
  C     -5.589198     0.574862    -0.017667
  C     -5.863081    -0.834334    -0.038724
  C     -4.939373    -1.820079    -0.030031
  C     -5.240646    -3.237354    -0.043552
  C     -4.163977    -4.034448    -0.015829
  C     -2.898901    -3.330091     0.020654
  C     -1.699133    -3.949267     0.043196
  C     -0.381274    -3.373248     0.086027
  C      0.039422    -2.068685     0.248499
  C      1.434621    -1.917583     0.225169
  C      5.948419    -2.788101    -0.067190
  C      6.613384    -1.619344    -0.040207
  C     -5.948423     2.788043     0.068130
  C     -6.613380     1.619280     0.040955
  S      3.192260     1.582677    -0.013464
  S     -0.988467     4.424444     0.085841
  S     -3.192216    -1.582682     0.012997
  S      0.988426    -4.424305    -0.085820
  H     -0.637813    -1.243037     0.404303
  H      1.961784    -0.983222     0.341434
  H      3.815177    -4.403103    -0.085751
  H      6.354223    -3.788029    -0.112964
  H      7.680768    -1.456076    -0.062664
  H      6.905115     1.134182     0.052954
  H      6.265210     3.583256     0.073215
  H      4.197859     5.116017     0.017758
  H      1.736358     5.033991    -0.016783
  H      0.637699     1.242980    -0.404051
  H     -1.961871     0.983245    -0.340840
  H     -3.815247     4.403046     0.086792
  H     -6.354215     3.787953     0.114385
  H     -7.680756     1.455990     0.063651
  H     -6.905090    -1.134214    -0.053348
  H     -1.736318    -5.034019     0.016499
  H     -6.265162    -3.583268    -0.074038
  H     -4.197821    -5.116041    -0.018474
62
id_28_30_maxcontrast_2_S_S_CNHH_CCN_CCN SCF Done: -3335.45540528 A.U.
  C     -0.485918    -3.258529    -0.187568
  C     -0.034956    -1.994909     0.121837
  C      1.330101    -1.954480     0.464774
  C      1.937100    -3.182177     0.418894
  C      3.303417    -3.552354     0.731337
  C      4.380935    -2.668701     0.699752
  C      5.744198    -2.986229     1.024183
  C      6.466899    -1.864794     0.764961
  C      5.515766    -0.890088     0.306048
  C      5.837381     0.465771    -0.092779
  C      4.954207     1.469381    -0.340670
  C      5.307632     2.809928    -0.739063
  C      4.267883     3.649996    -0.840396
  C      2.992111     3.049150    -0.517951
  C      1.813110     3.741926    -0.492012
  C      0.495884     3.266662    -0.099966
  C      0.070219     2.039540     0.358628
  C     -1.305433     1.997727     0.660218
  C     -1.942242     3.190405     0.439855
  C     -3.320334     3.565604     0.689132
  C     -4.387848     2.672271     0.687052
  C     -5.753958     2.990459     0.999636
  C     -6.468895     1.858998     0.766641
  C     -5.510959     0.879571     0.330202
  C     -5.831171    -0.479931    -0.058269
  C     -4.948460    -1.478628    -0.325940
  C     -5.306403    -2.817297    -0.727575
  C     -4.265809    -3.650642    -0.865562
  C     -2.985847    -3.047530    -0.564833
  C     -1.806321    -3.739655    -0.558998
  S      0.809457    -4.407549    -0.077983
  N      4.283537    -1.366603     0.271739
  S      3.204979     1.339009    -0.159806
  S     -0.834405     4.377977    -0.175462
  N     -4.280560     1.359782     0.291430
  S     -3.196136    -1.341470    -0.183053
  H     -0.656538    -1.114431     0.091431
  H      1.874335    -1.064001     0.735218
  H      6.133940    -3.917120     1.409574
  H      7.529549    -1.717554     0.880385
  H      6.337794     3.083343    -0.920149
  H      4.345317     4.692708    -1.112757
  H     -6.146467     3.926789     1.368593
  H     -7.530550     1.707180     0.885343
  H     -6.339732    -3.093979    -0.883800
  H     -4.344916    -4.690599    -1.147835
  H     -1.826992     1.132692     1.039694
  H      0.723866     1.193118     0.493548
  N      3.511288    -4.853566     1.018390
  H      2.747972    -5.456189     1.275745
  H      4.443700    -5.199935     1.162481
  C      7.229746     0.773501    -0.225714
  N      8.348584     1.015880    -0.325910
  C      1.885932     5.123577    -0.859629
  N      1.928754     6.235189    -1.150840
  N     -3.544070     4.881333     0.885580
  H     -2.792673     5.502118     1.135270
  H     -4.483060     5.231155     0.965269
  C     -7.224222    -0.794066    -0.168248
  N     -8.343489    -1.041446    -0.249837
  C     -1.883244    -5.124442    -0.913128
  N     -1.929880    -6.239548    -1.190015
62
id_28_30_maxcontrast_2_S_S_CNHH_CF_CNOO SCF Done: -3574.04210566 A.U.
  C      1.474331     3.118597    -0.420997
  C      0.659153     2.005221    -0.444318
  C     -0.610805     2.211417     0.117395
  C     -0.786327     3.490274     0.584157
  C     -1.951456     4.094520     1.187943
  C     -3.250908     3.548907     1.150675
  C     -4.442876     4.170654     1.650383
  C     -5.473814     3.341673     1.317842
  C     -4.866176     2.235476     0.647273
  C     -5.558852     1.099663     0.119560
  C     -5.081433    -0.087653    -0.314021
  C     -5.874739    -1.149720    -0.845750
  C     -5.185466    -2.264341    -1.159110
  C     -3.776195    -2.186374    -0.848476
  C     -2.846247    -3.201885    -0.892581
  C     -1.474231    -3.118514    -0.421212
  C     -0.659261    -2.004963    -0.443796
  C      0.610653    -2.211217     0.117995
  C      0.786337    -3.490315     0.584025
  C      1.951416    -4.094718     1.187675
  C      3.250798    -3.548922     1.150784
  C      4.442669    -4.170326     1.651089
  C      5.473632    -3.341374     1.318527
  C      4.866069    -2.235517     0.647345
  C      5.558723    -1.099798     0.119329
  C      5.081272     0.087441    -0.314409
  C      5.874615     1.149464    -0.846187
  C      5.185437     2.264221    -1.159268
  C      3.776209     2.186394    -0.848406
  C      2.846384     3.202015    -0.892297
  S      0.636249     4.457348     0.296824
  N     -3.546889     2.362726     0.548899
  S     -3.391397    -0.578765    -0.244178
  S     -0.636042    -4.457502     0.295883
  N      3.546844    -2.362948     0.548575
  S      3.391269     0.578690    -0.244357
  H      0.949959     1.074699    -0.905867
  H     -1.394275     1.472497     0.161366
  H     -4.535852     5.110385     2.175496
  H     -6.525632     3.475093     1.513201
  H     -6.943327    -1.043170    -0.965907
  H     -5.625464    -3.152972    -1.574850
  H      4.535561    -5.109685     2.176880
  H      6.525381    -3.474596     1.514395
  H      6.943165     1.042768    -0.966548
  H      5.625485     3.152856    -1.574939
  H      1.393921    -1.472121     0.162489
  H     -0.950123    -1.074211    -0.904822
  N     -1.772103     5.282711     1.785235
  H     -0.854476     5.671083     1.922847
  H     -2.552757     5.786499     2.168014
  F     -6.894640     1.256733     0.069846
  N     -3.293528    -4.512270    -1.335325
  O     -4.163172    -4.597833    -2.183017
  O     -2.756017    -5.486362    -0.824436
  N      1.772079    -5.283185     1.784451
  H      0.854428    -5.671434     1.922273
  H      2.552784    -5.787304     2.166686
  F      6.894505    -1.256885     0.069555
  N      3.293852     4.512566    -1.334429
  O      2.756487     5.486469    -0.823025
  O      4.163439     4.598433    -2.182138
64
id_28_30_maxcontrast_2_S_S_CNOO_CCN_CNHH SCF Done: -3559.99308549 A.U.
  C     -0.316380    -3.422294     0.230422
  C     -0.595085    -2.208498    -0.435894
  C     -1.872592    -1.764442    -0.265911
  C     -2.681237    -2.619676     0.535834
  C     -4.039331    -2.440667     0.818556
  C     -4.855700    -1.397330     0.254377
  C     -6.289720    -1.539509    -0.101928
  C     -6.637073    -0.404225    -0.715222
  C     -5.445080     0.445214    -0.699020
  C     -5.356869     1.731127    -1.129605
  C     -4.203654     2.604990    -0.995037
  C     -4.135368     3.891478    -1.475360
  C     -2.942749     4.548843    -1.131238
  C     -2.093154     3.759752    -0.398697
  C     -0.822029     4.201303     0.165624
  C      0.316406     3.422449     0.230232
  C      0.594869     2.208330    -0.435609
  C      1.872371     1.764228    -0.265646
  C      2.681166     2.619733     0.535635
  C      4.039189     2.440541     0.818517
  C      4.855542     1.397145     0.254471
  C      6.289600     1.539378    -0.101561
  C      6.637087     0.404163    -0.714898
  C      5.445056    -0.445276    -0.699004
  C      5.356877    -1.731190    -1.129619
  C      4.203558    -2.604929    -0.995268
  C      4.135112    -3.891324    -1.475785
  C      2.942489    -4.548705    -1.131587
  C      2.093092    -3.759727    -0.398757
  C      0.822055    -4.201132     0.165977
  S     -1.751776    -3.982582     1.088759
  N     -4.387447    -0.227357    -0.113641
  S     -2.769039     2.187326    -0.112331
  S      1.751991     3.983019     1.087921
  N      4.387330     0.227247    -0.113803
  S      2.769113    -2.187297    -0.112246
  H      0.133517    -1.700417    -1.051370
  H     -2.277256    -0.857876    -0.682754
  H     -6.897324    -2.404017     0.097362
  H     -7.595203    -0.132234    -1.130175
  H     -4.932221     4.341322    -2.050537
  H     -2.700719     5.558215    -1.434570
  H      6.897147     2.403898     0.097921
  H      7.595288     0.132237    -1.129724
  H      4.931860    -4.341117    -2.051149
  H      2.700371    -5.558050    -1.434948
  H      2.276865     0.857436    -0.682153
  H     -0.133873     1.699962    -1.050676
  N     -4.697037    -3.396975     1.652777
  O     -4.055264    -4.383301     2.014703
  O     -5.849510    -3.192444     2.005914
  C     -6.508495     2.316648    -1.744220
  N     -7.418734     2.804453    -2.248179
  N     -0.822256     5.478874     0.605464
  H     -1.694800     5.941598     0.794986
  H      0.025433     5.924300     0.918443
  N      4.697088     3.396759     1.652644
  O      4.055938     4.383858     2.013586
  O      5.849094     3.191271     2.006752
  C      6.508601    -2.316761    -1.743989
  N      7.418936    -2.804607    -2.247741
  N      0.822507    -5.478517     0.606379
  H      1.695206    -5.940915     0.796009
  H     -0.024999    -5.923838     0.920018
64
id_28_30_maxcontrast_2_S_Se_CNHH_CCN_CNOO SCF Done: -7566.83764639 A.U.
  C      1.040588    -3.347448     0.269442
  C      0.291337    -2.378052     0.894359
  C     -1.091102    -2.480976     0.634836
  C     -1.397784    -3.520475    -0.205644
  C     -2.694160    -4.064079    -0.568725
  C     -3.907776    -3.394071    -0.438844
  C     -5.202588    -4.011439    -0.518781
  C     -6.110248    -3.025346    -0.294511
  C     -5.339640    -1.831947    -0.095313
  C     -5.888893    -0.512160     0.143092
  C     -5.174326     0.638532     0.201382
  C     -5.731805     1.949921     0.411914
  C     -4.878290     2.982107     0.395095
  C     -3.481829     2.653399     0.174326
  C     -2.468641     3.546727     0.100670
  C     -1.064810     3.334183    -0.200580
  C     -0.443670     2.264777    -0.804950
  C      0.958753     2.396910    -0.883276
  C      1.415944     3.567561    -0.339313
  C      2.743103     4.153634    -0.370298
  C      3.929827     3.433460    -0.406413
  C      5.234205     4.002478    -0.607117
  C      6.116494     2.977167    -0.498506
  C      5.320442     1.809617    -0.237506
  C      5.857749     0.481957    -0.013563
  C      5.143471    -0.652292     0.190297
  C      5.728687    -1.950466     0.416211
  C      4.887667    -2.981425     0.561439
  C      3.475089    -2.670007     0.441129
  C      2.471904    -3.575003     0.400692
  S      0.036291    -4.363304    -0.707896
  N     -4.037540    -2.049553    -0.174159
  Se    -3.294408     0.753453    -0.032684
  S      0.108879     4.505672     0.304007
  N      4.026938     2.074620    -0.193526
  Se     3.247586    -0.776094     0.199301
  H      0.717561    -1.656734     1.577469
  H     -1.847882    -1.853475     1.079852
  H     -5.423557    -5.058367    -0.665583
  H     -7.185564    -3.105179    -0.258011
  H     -6.796137     2.068015     0.568726
  H     -5.197565     4.001119     0.544429
  H      5.475035     5.029291    -0.839806
  H      7.190581     3.009466    -0.594683
  H      6.804744    -2.060307     0.452696
  H      5.224349    -3.989196     0.743647
  H      1.615152     1.683865    -1.358785
  H     -0.976248     1.429405    -1.233939
  N     -2.691245    -5.323970    -1.055205
  H     -3.543349    -5.729494    -1.401147
  H     -1.918297    -5.945805    -0.885419
  C     -7.309143    -0.428370     0.307118
  N     -8.449287    -0.366982     0.437362
  N     -2.825930     4.975322     0.313159
  O     -3.495188     5.264421     1.284027
  O     -2.413851     5.771684    -0.507146
  N      2.780671     5.503609    -0.333497
  H      1.977276     6.047602    -0.601461
  H      3.661285     5.981943    -0.255193
  C      7.287110     0.375088    -0.002925
  N      8.433461     0.295194     0.001283
  N      2.853017    -5.004891     0.448447
  O      2.377228    -5.720205    -0.414548
  O      3.601217    -5.384339     1.323037
62
id_28_30_maxcontrast_2_S_Se_CNHH_CF_CNOO SCF Done: -7580.89470286 A.U.
  C     -1.449560     3.388762     0.220322
  C     -0.678870     2.418000     0.828674
  C      0.705623     2.645637     0.729803
  C      1.007559     3.790498     0.035198
  C      2.278448     4.453938    -0.125246
  C      3.533116     3.839641     0.008890
  C      4.781574     4.535148     0.119123
  C      5.744280     3.575288     0.212938
  C      5.042801     2.331897     0.150773
  C      5.669853     1.043980     0.164276
  C      5.138658    -0.188465     0.060391
  C      5.907846    -1.393359     0.057202
  C      5.231672    -2.547731    -0.082131
  C      3.793722    -2.434965    -0.171153
  C      2.898692    -3.469873    -0.184858
  C      1.449526    -3.388771    -0.220319
  C      0.678721    -2.418074    -0.828624
  C     -0.705748    -2.645705    -0.729439
  C     -1.007555    -3.790483    -0.034636
  C     -2.278413    -4.453872     0.126140
  C     -3.533107    -3.839633    -0.008126
  C     -4.781577    -4.535182    -0.118040
  C     -5.744283    -3.575359    -0.212233
  C     -5.042802    -2.331945    -0.150621
  C     -5.669835    -1.044024    -0.164642
  C     -5.138642     0.188436    -0.060915
  C     -5.907830     1.393335    -0.058105
  C     -5.231684     2.547723     0.081219
  C     -3.793753     2.434959     0.170635
  C     -2.898704     3.469848     0.184497
  S     -0.435924     4.576675    -0.534675
  N      3.727738     2.486327     0.038730
  Se     3.291288    -0.590945    -0.129458
  S      0.436098    -4.576591     0.535014
  N     -3.727740    -2.486334    -0.038534
  Se    -3.291331     0.590950     0.129253
  H     -1.098905     1.603422     1.399949
  H      1.463124     2.026233     1.185719
  H      4.937917     5.602418     0.176521
  H      6.808871     3.704399     0.321246
  H      6.983147    -1.350326     0.163083
  H      5.717852    -3.507504    -0.117329
  H     -4.937950    -5.602473    -0.174960
  H     -6.808873    -3.704535    -0.320480
  H     -6.983105     1.350269    -0.164241
  H     -5.717867     3.507500     0.116166
  H     -1.463350    -2.026347    -1.185247
  H      1.098628    -1.603553    -1.400074
  N      2.237540     5.765569    -0.419966
  H      1.392688     6.301405    -0.309103
  H      3.081438     6.258071    -0.655718
  F      7.012598     1.111849     0.279636
  N      3.438629    -4.830078    -0.098034
  O      4.436381    -5.119396    -0.728508
  O      2.837214    -5.619480     0.615728
  N     -2.237491    -5.765421     0.421242
  H     -1.392640    -6.301287     0.310529
  H     -3.081364    -6.257842     0.657234
  F     -7.012554    -1.111911    -0.280259
  N     -3.438635     4.830097     0.097522
  O     -2.837046     5.619501    -0.616072
  O     -4.436547     5.119398     0.727744
64
id_28_30_maxcontrast_2_S_Se_CNOO_CCN_CNHH SCF Done: -7566.84162232 A.U.
  C     -0.305002    -3.464130     0.220153
  C     -0.629785    -2.294185    -0.496557
  C     -1.930224    -1.903603    -0.358809
  C     -2.707775    -2.759914     0.467191
  C     -4.075180    -2.621800     0.740714
  C     -4.911923    -1.589907     0.189078
  C     -6.339853    -1.753676    -0.178399
  C     -6.711387    -0.610096    -0.762880
  C     -5.541378     0.265943    -0.718086
  C     -5.471528     1.567624    -1.104653
  C     -4.321344     2.433110    -0.926755
  C     -4.246903     3.737468    -1.341279
  C     -3.057873     4.414445    -0.998949
  C     -2.139902     3.665511    -0.314755
  C     -0.881078     4.178857     0.209647
  C      0.305001     3.464183     0.219946
  C      0.629752     2.294069    -0.496483
  C      1.930164     1.903421    -0.358578
  C      2.707757     2.759879     0.467226
  C      4.075219     2.621851     0.740703
  C      4.911956     1.589972     0.189013
  C      6.339872     1.753644    -0.178470
  C      6.711387     0.610015    -0.762864
  C      5.541343    -0.265986    -0.718029
  C      5.471488    -1.567705    -1.104486
  C      4.321268    -2.433136    -0.926675
  C      4.246696    -3.737392    -1.341494
  C      3.057628    -4.414319    -0.999253
  C      2.139786    -3.665396    -0.314875
  C      0.881042    -4.178808     0.209851
  S     -1.727510    -4.064405     1.070721
  N     -4.470765    -0.397757    -0.147403
  Se    -2.768738     1.918192    -0.011137
  S      1.727567     4.064497     1.070475
  N      4.470751     0.397802    -0.147402
  Se     2.768745    -1.918339    -0.011025
  H      0.080342    -1.781204    -1.129480
  H     -2.367303    -1.037906    -0.825730
  H     -6.927359    -2.637473    -0.005605
  H     -7.673865    -0.349636    -1.175276
  H     -5.053773     4.209614    -1.886234
  H     -2.872197     5.442007    -1.285928
  H      6.927350     2.637476    -0.005782
  H      7.673860     0.349496    -1.175229
  H      5.053497    -4.209542    -1.886551
  H      2.871827    -5.441826    -1.286336
  H      2.367153     1.037600    -0.825347
  H     -0.080307     1.781005    -1.129427
  N     -4.709498    -3.598473     1.567858
  O     -4.033277    -4.553431     1.951451
  O     -5.877652    -3.443346     1.894467
  C     -6.626135     2.163304    -1.703123
  N     -7.538391     2.661924    -2.192714
  N     -0.935244     5.441162     0.683425
  H     -1.825474     5.857950     0.896116
  H     -0.102996     5.928621     0.974941
  N      4.709505     3.598595     1.567710
  O      4.033228     4.553513     1.951372
  O      5.877752     3.443716     1.894101
  C      6.626207    -2.163461    -1.702669
  N      7.538572    -2.662129    -2.192009
  N      0.935465    -5.440985     0.683938
  H      1.825775    -5.857511     0.896880
  H      0.103398    -5.928442     0.976020
78
id_28_30_maxcontrast_3_NH_NH_CCHHH_CCHHH_CCHHH SCF Done: -1721.43560726 A.U.
  C     -1.152476    -2.961698     0.367877
  C     -0.672014    -1.948666    -0.561455
  C      0.672029    -1.948660    -0.561452
  C      1.152496    -2.961699     0.367870
  C      2.402247    -3.430744     0.594243
  C      3.590084    -2.836746    -0.000306
  C      4.658411    -3.466954    -0.606678
  C      5.570440    -2.479483    -1.017578
  C      5.068276    -1.243892    -0.644109
  C      5.732739     0.036627    -0.702085
  C      5.171004     1.229894    -0.379382
  C      5.844376     2.494524    -0.178500
  C      4.946408     3.432121     0.165777
  C      3.618676     2.851225     0.174260
  C      2.435546     3.492270     0.360368
  C      1.140826     2.845370     0.355629
  C      0.704943     1.528670     0.431372
  C     -0.704966     1.528669     0.431337
  C     -1.140847     2.845370     0.355624
  C     -2.435567     3.492269     0.360360
  C     -3.618694     2.851220     0.174247
  C     -4.946429     3.432108     0.165757
  C     -5.844391     2.494505    -0.178523
  C     -5.171010     1.229878    -0.379394
  C     -5.732737     0.036604    -0.702088
  C     -5.068269    -1.243910    -0.644100
  C     -5.570429    -2.479508    -1.017552
  C     -4.658398    -3.466971    -0.606640
  C     -3.590069    -2.836751    -0.000284
  C     -2.402225    -3.430740     0.594263
  N      0.000011    -3.499809     0.930790
  N      3.837760    -1.481999    -0.055352
  N      3.806232     1.478662    -0.087448
  N     -0.000010     3.613198     0.314638
  N     -3.806241     1.478654    -0.087453
  N     -3.837748    -1.482006    -0.055348
  H     -1.317621    -1.358673    -1.191714
  H      1.317635    -1.358662    -1.191708
  H      4.741823    -4.529580    -0.772006
  H      6.502702    -2.647786    -1.530899
  H      6.910414     2.638158    -0.242094
  H      5.174478     4.455551     0.412770
  H      3.104006     1.015404    -0.647858
  H      0.000013    -4.262134     1.582872
  H      3.374192    -0.809716     0.536556
  H     -5.174507     4.455536     0.412749
  H     -6.910428     2.638134    -0.242123
  H     -6.502692    -2.647820    -1.530869
  H     -4.741809    -4.529599    -0.771950
  H     -3.374180    -0.809713     0.536549
  H     -0.000009     4.610216     0.198715
  H     -3.104011     1.015400    -0.647861
  H     -1.324353     0.657445     0.552744
  H      1.324326     0.657448     0.552808
  C     -2.414193     4.988197     0.561059
  H     -1.843337     5.256434     1.454957
  H     -1.957013     5.504413    -0.291701
  H     -3.409250     5.406376     0.677958
  C     -7.182198    -0.028749    -1.112665
  H     -7.632669     0.956145    -1.200939
  H     -7.278712    -0.511936    -2.088426
  H     -7.770072    -0.616096    -0.402317
  C     -2.583183    -4.666882     1.439142
  H     -1.917263    -5.476780     1.122207
  H     -2.375361    -4.464486     2.496515
  H     -3.606564    -5.032547     1.382226
  C      2.583214    -4.666889     1.439114
  H      2.375430    -4.464494     2.496495
  H      1.917273    -5.476778     1.122198
  H      3.606588    -5.032570     1.382164
  C      7.182204    -0.028716    -1.112650
  H      7.278732    -0.511920    -2.088402
  H      7.632660     0.956183    -1.200943
  H      7.770080    -0.616041    -0.402287
  C      2.414168     4.988197     0.561070
  H      1.957004     5.504416    -0.291697
  H      1.843294     5.256431     1.454958
  H      3.409223     5.406374     0.677991
66
id_28_30_maxcontrast_3_NH_NH_CCN_CCN_CCN SCF Done: -2038.99976457 A.U.
  C     -1.138024    -3.071920     0.116282
  C     -0.673868    -1.874077    -0.554350
  C      0.673855    -1.874082    -0.554359
  C      1.138011    -3.071922     0.116278
  C      2.407966    -3.560713     0.258547
  C      3.636047    -2.897185    -0.129001
  C      4.781042    -3.469412    -0.641578
  C      5.720256    -2.447737    -0.843501
  C      5.148837    -1.256882    -0.438227
  C      5.774415     0.040423    -0.378698
  C      5.194689     1.256912    -0.158694
  C      5.872705     2.521654     0.005217
  C      4.953061     3.487995     0.179598
  C      3.638491     2.890967     0.132635
  C      2.439371     3.539478     0.223083
  C      1.127936     2.932475     0.267825
  C      0.703075     1.633594     0.508789
  C     -0.703063     1.633597     0.508804
  C     -1.127925     2.932475     0.267823
  C     -2.439359     3.539478     0.223076
  C     -3.638480     2.890968     0.132631
  C     -4.953048     3.488004     0.179585
  C     -5.872697     2.521665     0.005213
  C     -5.194686     1.256921    -0.158700
  C     -5.774415     0.040434    -0.378700
  C     -5.148840    -1.256873    -0.438219
  C     -5.720261    -2.447726    -0.843499
  C     -4.781066    -3.469410    -0.641535
  C     -3.636061    -2.897183    -0.128978
  C     -2.407977    -3.560712     0.258560
  N     -0.000005    -3.731484     0.527104
  N      3.851461    -1.533714    -0.035932
  N      3.831055     1.523364    -0.021736
  N      0.000006     3.694913     0.119454
  N     -3.831050     1.523366    -0.021739
  N     -3.851471    -1.533711    -0.035914
  H     -1.319502    -1.160746    -1.038836
  H      1.319486    -1.160751    -1.038848
  H      4.902625    -4.516924    -0.866529
  H      6.714672    -2.549981    -1.247322
  H      6.946019     2.628785    -0.000580
  H      5.127197     4.539779     0.343853
  H      3.135019     0.959316    -0.485545
  H     -0.000005    -4.639856     0.970669
  H      3.357045    -0.961699     0.631590
  H     -5.127176     4.539790     0.343839
  H     -6.946010     2.628798    -0.000590
  H     -6.714673    -2.549963    -1.247334
  H     -4.902657    -4.516926    -0.866466
  H     -3.357051    -0.961693     0.631602
  H      0.000006     4.692323    -0.050193
  H     -3.135017     0.959317    -0.485549
  H     -1.328919     0.793147     0.753797
  H      1.328933     0.793145     0.753784
  C      2.475307     4.963702     0.278911
  N      2.458452     6.113495     0.311010
  C     -2.475294     4.963702     0.278896
  N     -2.458442     6.113495     0.310986
  C     -7.190920     0.039788    -0.568874
  N     -8.328786     0.036454    -0.729485
  C     -2.535391    -4.883386     0.773741
  N     -2.592148    -5.954465     1.189869
  C      2.535382    -4.883389     0.773722
  N      2.592148    -5.954467     1.189851
  C      7.190922     0.039772    -0.568859
  N      8.328788     0.036435    -0.729468
68
id_28_30_maxcontrast_3_NH_NH_CCN_CCN_CNHH SCF Done: -1965.25611566 A.U.
  C     -1.060965    -3.058144     0.163210
  C     -0.643983    -1.930484    -0.625014
  C      0.709114    -1.878136    -0.637992
  C      1.222913    -2.983916     0.141179
  C      2.515322    -3.405757     0.352044
  C      3.717454    -2.734447    -0.116059
  C      4.847412    -3.280904    -0.681603
  C      5.759321    -2.237304    -0.925678
  C      5.181798    -1.059640    -0.498230
  C      5.772171     0.257277    -0.441230
  C      5.149331     1.445948    -0.177406
  C      5.781069     2.724682     0.052060
  C      4.826742     3.645365     0.285322
  C      3.532852     3.012826     0.201041
  C      2.326054     3.630504     0.295133
  C      1.052414     2.949679     0.335841
  C      0.671752     1.646142     0.635802
  C     -0.731495     1.582902     0.595222
  C     -1.206484     2.847413     0.273741
  C     -2.532634     3.411109     0.178060
  C     -3.717751     2.735499     0.101480
  C     -5.045355     3.300201     0.120638
  C     -5.940965     2.303884    -0.010940
  C     -5.230375     1.051758    -0.127926
  C     -5.780095    -0.185278    -0.315709
  C     -5.112334    -1.463567    -0.365950
  C     -5.633041    -2.669819    -0.796891
  C     -4.653888    -3.655148    -0.604008
  C     -3.535489    -3.045096    -0.069015
  C     -2.281507    -3.652935     0.309975
  N      0.118883    -3.650583     0.610723
  N      3.912510    -1.368306    -0.035900
  N      3.778958     1.649393    -0.023089
  N     -0.105119     3.649635     0.119162
  N     -3.876687     1.358317    -0.000787
  N     -3.815596    -1.698095     0.049447
  H     -1.313037    -1.293257    -1.181218
  H      1.325455    -1.186969    -1.188579
  H      4.980501    -4.325998    -0.911340
  H      6.738760    -2.319161    -1.369129
  H      6.850400     2.866114     0.062622
  H      4.956488     4.686087     0.531543
  H     -5.247213     4.353124     0.240483
  H     -7.016561     2.382938    -0.022150
  H     -6.615819    -2.802272    -1.219837
  H     -4.725921    -4.694843    -0.881295
  H     -1.325034     0.723780     0.858289
  H      1.328896     0.846169     0.930550
  H      0.164379    -4.385218     1.299600
  H      3.116184     1.088310    -0.536875
  C      2.660719    -4.657607     1.004832
  N      2.693264    -5.679497     1.538019
  C      7.181341     0.311253    -0.656132
  N      8.316058     0.355763    -0.838989
  N      2.331010     5.045107     0.355603
  H      2.476008     5.535411    -0.514203
  H      1.616218     5.466706     0.928294
  C     -2.592760     4.836078     0.167990
  N     -2.570562     5.986428     0.146412
  C     -7.195470    -0.231824    -0.497905
  N     -8.333918    -0.275147    -0.651461
  N     -2.343413    -4.931829     0.838122
  H     -1.667695    -5.602647     0.501628
  H     -3.262008    -5.310847     0.997947
  H     -3.318596    -1.103234     0.693852
  H     -0.137121     4.614935    -0.170227
  H      3.416595    -0.791618     0.625383
  H     -3.157723     0.789118    -0.421457
62
id_28_30_maxcontrast_3_NH_NH_CCN_CH_CH SCF Done: -1670.10818704 A.U.
  C     -1.901781    -2.726447     0.089272
  C     -1.150074    -1.614229    -0.451420
  C      0.162737    -1.925583    -0.430407
  C      0.325530    -3.256430     0.115840
  C      1.423976    -4.044653     0.235272
  C      2.790173    -3.706705    -0.012436
  C      3.826832    -4.573279    -0.330149
  C      4.991179    -3.817368    -0.492268
  C      4.680183    -2.484912    -0.257350
  C      5.581121    -1.382201    -0.251337
  C      5.341552    -0.054483    -0.128006
  C      6.330944     0.991056    -0.039329
  C      5.711454     2.183102     0.074937
  C      4.285588     1.961424     0.058560
  C      3.289953     2.902017     0.111543
  C      1.872553     2.631665     0.198114
  C      1.157019     1.488713     0.526589
  C     -0.211194     1.817238     0.519322
  C     -0.330249     3.161788     0.191692
  C     -1.453784     4.047006     0.108229
  C     -2.761733     3.704862     0.057727
  C     -3.894660     4.606004     0.066775
  C     -5.026589     3.889183    -0.050282
  C     -4.693499     2.484345    -0.142531
  C     -5.566074     1.463410    -0.303074
  C     -5.330090     0.054608    -0.336566
  C     -6.231453    -0.945008    -0.659115
  C     -5.590572    -2.183230    -0.502597
  C     -4.294129    -1.940725    -0.091636
  C     -3.259139    -2.905862     0.207174
  N      4.098891     0.590966    -0.017812
  N     -4.133497    -0.570518    -0.018734
  H     -1.591360    -0.726319    -0.871074
  H      0.961562    -1.325722    -0.833468
  H      3.719791    -5.638444    -0.462259
  H      5.969578    -4.181311    -0.764206
  H      7.394705     0.807813    -0.042933
  H      6.165007     3.156342     0.178074
  H      3.270586     0.228285    -0.464818
  H     -3.804566     5.676621     0.171101
  H     -6.039630     4.262164    -0.060357
  H     -7.244988    -0.778037    -0.988349
  H     -6.005078    -3.160774    -0.691314
  H     -3.432540    -0.134116     0.559047
  H     -1.016585     1.168843     0.818320
  H      1.575361     0.549121     0.843566
  N      0.948290     3.624922    -0.003495
  N     -0.963498    -3.670441     0.430306
  H      1.183380     4.569279    -0.268260
  H     -1.197631    -4.573197     0.812201
  H     -6.603780     1.746952    -0.426104
  H      6.623054    -1.658091    -0.356074
  N     -3.296132     2.412259    -0.010769
  N      3.320576    -2.430919     0.003474
  H     -2.777569     1.701364    -0.504529
  H      2.892378    -1.678508     0.518115
  H     -1.238614     5.109268     0.103093
  H      1.261863    -5.080442     0.514025
  C      3.671843     4.272033     0.077469
  N      3.924601     5.394904     0.035418
  C     -3.684587    -4.200892     0.615782
  N     -3.962533    -5.268282     0.947531
66
id_28_30_maxcontrast_3_NH_NH_CCN_CNOO_CF SCF Done: -2277.58021862 A.U.
  C     -0.919981    -3.267345     0.240291
  C     -0.391668    -2.972209    -1.081271
  C      0.947004    -2.941626    -1.004213
  C      1.342400    -3.209603     0.374151
  C      2.580652    -3.074933     0.926510
  C      3.719162    -2.596729     0.132085
  C      4.352692    -3.102972    -0.977634
  C      5.302706    -2.148215    -1.409473
  C      5.236342    -1.070730    -0.553805
  C      5.914117     0.219946    -0.513052
  C      5.255819     1.395672    -0.275204
  C      5.729663     2.763590    -0.114925
  C      4.666497     3.575139     0.023354
  C      3.459622     2.782894    -0.018413
  C      2.200043     3.247245     0.094054
  C      0.928926     2.583928     0.149668
  C      0.534868     1.254647     0.224369
  C     -0.868685     1.233976     0.296726
  C     -1.319461     2.549213     0.266495
  C     -2.633173     3.156907     0.360880
  C     -3.846211     2.541580     0.257110
  C     -5.153101     3.149890     0.411106
  C     -6.100346     2.220174     0.202366
  C     -5.445007     0.956293    -0.109586
  C     -5.929996    -0.270072    -0.455720
  C     -5.063867    -1.428015    -0.634691
  C     -4.905344    -2.338296    -1.658147
  C     -3.820656    -3.176646    -1.325229
  C     -3.334361    -2.765899    -0.102897
  C     -2.182778    -3.160045     0.673205
  N      0.184524    -3.513527     1.050276
  N      4.259548    -1.359159     0.377670
  N      3.872380     1.458981    -0.153036
  N     -0.208225     3.342184     0.173290
  N     -4.080245     1.208879    -0.011698
  N     -4.098125    -1.702676     0.306968
  H     -1.004849    -2.775574    -1.945868
  H      1.648701    -2.720731    -1.791739
  H      4.155189    -4.065152    -1.422946
  H      5.979202    -2.233634    -2.241380
  H      6.769216     3.031577    -0.109807
  H      4.676171     4.643391     0.167727
  H     -5.303871     4.187429     0.666347
  H     -7.166796     2.338243     0.250548
  H     -5.520540    -2.388915    -2.539651
  H     -3.440400    -4.003503    -1.903193
  H     -1.469530     0.348008     0.420518
  H      1.178952     0.391528     0.267401
  H      0.129000    -3.576338     2.055448
  H      3.283125     0.727456    -0.517265
  C      2.711311    -3.236891     2.331960
  N      2.768227    -3.351733     3.477091
  N      7.336986     0.235276    -0.793786
  O      7.818894    -0.767888    -1.287075
  O      7.984185     1.240399    -0.538318
  F      2.074444     4.598487     0.178300
  C     -2.643476     4.568510     0.573449
  N     -2.594437     5.706685     0.731231
  N     -7.349405    -0.445364    -0.727724
  O     -8.131867     0.413387    -0.356099
  O     -7.674519    -1.451217    -1.327723
  F     -2.395956    -3.256871     2.012919
  H     -4.048831    -1.283992     1.222682
  H     -0.210923     4.351853     0.152845
  H      4.076671    -0.811497     1.203959
  H     -3.391304     0.594753    -0.415970
60
id_28_30_maxcontrast_3_NH_NH_CF_CF_CF SCF Done: -2081.12300291 A.U.
  C     -1.141396    -3.042875     0.098596
  C     -0.673828    -1.811963    -0.502625
  C      0.673833    -1.811964    -0.502625
  C      1.141399    -3.042875     0.098600
  C      2.399255    -3.510972     0.254420
  C      3.659686    -2.884586    -0.005185
  C      4.861583    -3.485432    -0.329442
  C      5.818830    -2.472119    -0.495837
  C      5.196021    -1.260762    -0.260341
  C      5.774520     0.044859    -0.261456
  C      5.199781     1.259002    -0.140666
  C      5.863685     2.534636    -0.042248
  C      4.934645     3.503879     0.076855
  C      3.625816     2.898335     0.060071
  C      2.430378     3.515397     0.133517
  C      1.123726     2.944230     0.222125
  C      0.701722     1.650963     0.495767
  C     -0.701724     1.650956     0.495745
  C     -1.123730     2.944229     0.222132
  C     -2.430382     3.515395     0.133535
  C     -3.625820     2.898332     0.060085
  C     -4.934649     3.503874     0.076877
  C     -5.863688     2.534631    -0.042235
  C     -5.199782     1.258999    -0.140662
  C     -5.774520     0.044855    -0.261459
  C     -5.196019    -1.260764    -0.260351
  C     -5.818825    -2.472121    -0.495854
  C     -4.861577    -3.485434    -0.329460
  C     -3.659683    -2.884587    -0.005197
  C     -2.399252    -3.510973     0.254411
  N      0.000001    -3.741179     0.459244
  N      3.865299    -1.519602     0.013698
  N      3.809293     1.500460    -0.026039
  N     -0.000002     3.709776     0.052582
  N     -3.809294     1.500457    -0.026033
  N     -3.865295    -1.519603     0.013683
  H     -1.311086    -1.061826    -0.939984
  H      1.311092    -1.061828    -0.939984
  H      5.006280    -4.545542    -0.457115
  H      6.854588    -2.589948    -0.767348
  H      6.935498     2.651667    -0.041039
  H      5.103766     4.562321     0.193207
  H      3.202607     1.015848    -0.675351
  H      0.000001    -4.674419     0.832157
  H      3.281323    -0.877221     0.526483
  H     -5.103772     4.562315     0.193237
  H     -6.935501     2.651661    -0.041025
  H     -6.854583    -2.589950    -0.767367
  H     -5.006273    -4.545544    -0.457136
  H     -3.281319    -0.877222     0.526468
  H     -0.000003     4.700860    -0.126842
  H     -3.202608     1.015850    -0.675347
  H     -1.337916     0.820063     0.742617
  H      1.337915     0.820074     0.742656
  F     -2.431031     4.878182     0.116907
  F      2.431025     4.878183     0.116876
  F      7.121961     0.027569    -0.406155
  F      2.505135    -4.799093     0.682557
  F     -2.505133    -4.799094     0.682548
  F     -7.121961     0.027565    -0.406156
64
id_28_30_maxcontrast_3_NH_NH_CH_CCN_CCN SCF Done: -1854.55478720 A.U.
  C     -0.758212    -3.144623     0.192763
  C     -0.420770    -1.878148    -0.426958
  C      0.920114    -1.742306    -0.449837
  C      1.517448    -2.911716     0.163629
  C      2.837354    -3.262039     0.293552
  C      3.987683    -2.457831    -0.069020
  C      5.199823    -2.883727    -0.566745
  C      6.016939    -1.754635    -0.743704
  C      5.302625    -0.644135    -0.342439
  C      5.756500     0.725229    -0.279554
  C      5.011912     1.855872    -0.090604
  C      5.508540     3.207871     0.043052
  C      4.460602     4.042575     0.160095
  C      3.235404     3.276270     0.118905
  C      1.977248     3.766985     0.175035
  C      0.750345     3.032071     0.238343
  C      0.456043     1.708391     0.543216
  C     -0.940496     1.561584     0.542412
  C     -1.499037     2.794700     0.232242
  C     -2.866187     3.252238     0.153833
  C     -3.986380     2.468720     0.095787
  C     -5.360846     2.902717     0.135154
  C     -6.158216     1.822350     0.022700
  C     -5.333875     0.644572    -0.095677
  C     -5.762064    -0.646674    -0.240514
  C     -4.986275    -1.858062    -0.260675
  C     -5.433943    -3.136554    -0.547132
  C     -4.365676    -4.020106    -0.357327
  C     -3.256926    -3.283728     0.023512
  C     -1.947853    -3.779729     0.324733
  N      4.041559    -1.078633     0.038178
  N      3.625782     1.933653     0.020726
  N     -4.012362     1.082788    -0.000117
  N     -3.639317    -1.953124     0.051170
  H     -1.136987    -1.209568    -0.875068
  H      1.480994    -0.949400    -0.915278
  H      5.447834    -3.906903    -0.799992
  H      7.022758    -1.734708    -1.131452
  H      6.557531     3.458773     0.050270
  H      4.491093     5.113845     0.288140
  H      3.032700     1.269765    -0.453573
  H      3.469990    -0.570878     0.695540
  H     -5.661805     3.931517     0.256057
  H     -7.236533     1.798193     0.032933
  H     -6.434383    -3.382322    -0.865228
  H     -4.373681    -5.086964    -0.515110
  H     -3.167134    -1.280708     0.634747
  H     -3.256878     0.592162    -0.454238
  H     -1.478369     0.676849     0.835413
  H      1.167437     0.952367     0.827340
  C     -3.051246     4.665090     0.139901
  N     -3.136529     5.812518     0.114317
  C      3.092173    -4.578690     0.769983
  N      3.227467    -5.654648     1.157483
  N     -0.453922     3.662603     0.051180
  N      0.463323    -3.701136     0.552344
  H     -0.562468     4.634608    -0.196962
  H      0.576422    -4.608286     0.977239
  H     -1.923870    -4.814277     0.650507
  H      1.895214     4.847717     0.192074
  C     -7.172555    -0.828573    -0.383901
  N     -8.305775    -0.977655    -0.504154
  C      7.162645     0.910917    -0.440849
  N      8.294500     1.060339    -0.577814
62
id_28_30_maxcontrast_3_NH_NH_CH_CCN_CH SCF Done: -1670.09939872 A.U.
  C      1.151453     3.043147     0.286050
  C      0.673477     1.804622    -0.301024
  C     -0.673479     1.804622    -0.301023
  C     -1.151453     3.043147     0.286053
  C     -2.408320     3.537681     0.407009
  C     -3.652357     2.890785     0.106792
  C     -4.843528     3.488459    -0.263792
  C     -5.801718     2.482244    -0.452545
  C     -5.202579     1.266569    -0.180087
  C     -5.817406    -0.037148    -0.177445
  C     -5.216664    -1.262962    -0.071433
  C     -5.874940    -2.546793     0.002294
  C     -4.936847    -3.511344     0.057187
  C     -3.628048    -2.902554     0.035265
  C     -2.434997    -3.541490     0.061509
  C     -1.134510    -2.956225     0.163323
  C     -0.701171    -1.689921     0.541251
  C      0.701172    -1.689921     0.541248
  C      1.134510    -2.956226     0.163322
  C      2.434997    -3.541491     0.061508
  C      3.628048    -2.902555     0.035262
  C      4.936847    -3.511345     0.057183
  C      5.874940    -2.546794     0.002288
  C      5.216663    -1.262963    -0.071438
  C      5.817405    -0.037149    -0.177452
  C      5.202579     1.266568    -0.180093
  C      5.801716     2.482243    -0.452558
  C      4.843528     3.488458    -0.263798
  C      3.652357     2.890785     0.106786
  C      2.408320     3.537681     0.407005
  N     -0.000000     3.730888     0.640030
  N     -3.874598     1.523215     0.127452
  N     -3.849761    -1.518717     0.004753
  N      0.000000    -3.700180    -0.055647
  N      3.849760    -1.518718     0.004749
  N      3.874599     1.523215     0.127452
  H      1.311229     1.059374    -0.746499
  H     -1.311231     1.059374    -0.746496
  H     -4.980691     4.547385    -0.416506
  H     -6.826514     2.607651    -0.763429
  H     -6.946745    -2.666622     0.017773
  H     -5.100581    -4.575476     0.133759
  H     -3.183551    -0.914528    -0.451932
  H      0.000001     4.635687     1.077632
  H     -3.321101     0.904991     0.699000
  H      5.100581    -4.575477     0.133754
  H      6.946745    -2.666623     0.017764
  H      6.826510     2.607649    -0.763448
  H      4.980691     4.547385    -0.416512
  H      3.321105     0.904993     0.699003
  H     -0.000001    -4.645052    -0.403175
  H      3.183550    -0.914530    -0.451936
  H      1.331060    -0.883338     0.874444
  H     -1.331058    -0.883338     0.874450
  H      2.481448    -4.624087     0.023801
  H     -2.506707     4.571930     0.719835
  H     -2.481449    -4.624086     0.023802
  H      2.506707     4.571930     0.719830
  C      7.239477    -0.041023    -0.303209
  N      8.384655    -0.043685    -0.409255
  C     -7.239479    -0.041022    -0.303193
  N     -8.384650    -0.043690    -0.409304
66
id_28_30_maxcontrast_3_NH_NH_CH_CH_CCHHH SCF Done: -1564.24412215 A.U.
  C     -1.727149    -2.882411     0.178669
  C     -1.076824    -1.728870    -0.415523
  C      0.258955    -1.909503    -0.400404
  C      0.558109    -3.200824     0.189857
  C      1.726816    -3.877122     0.317852
  C      3.057802    -3.434803     0.022679
  C      4.151620    -4.221143    -0.302265
  C      5.252344    -3.377481    -0.502660
  C      4.842316    -2.071571    -0.284734
  C      5.655692    -0.898977    -0.297161
  C      5.318204     0.405395    -0.161589
  C      6.238610     1.513690    -0.077132
  C      5.545491     2.660643     0.046328
  C      4.126446     2.364194     0.043695
  C      3.078589     3.229340     0.100643
  C      1.701878     2.802888     0.191697
  C      1.094770     1.595465     0.522262
  C     -0.299125     1.785864     0.526206
  C     -0.553966     3.110831     0.200214
  C     -1.754606     3.887710     0.112846
  C     -3.029411     3.437728     0.057178
  C     -4.230710     4.244698     0.042305
  C     -5.300084     3.438550    -0.084423
  C     -4.854931     2.064163    -0.155905
  C     -5.644262     0.977609    -0.318779
  C     -5.306190    -0.410599    -0.332217
  C     -6.127843    -1.474264    -0.662473
  C     -5.407885    -2.662047    -0.465990
  C     -4.135980    -2.330846    -0.025753
  C     -3.041657    -3.210423     0.311803
  N     -0.680566    -3.720868     0.542962
  N      3.487880    -2.121612     0.003489
  N      4.035857     0.962108    -0.028468
  N      0.673172     3.699169     0.005022
  N     -3.458523     2.106247    -0.001954
  N     -4.081025    -0.949681     0.024252
  H     -1.600107    -0.903142    -0.867822
  H      0.993852    -1.249419    -0.831034
  H      4.126461    -5.294067    -0.412497
  H      6.252373    -3.668627    -0.784067
  H      7.312248     1.399793    -0.087859
  H      5.967833     3.645611     0.158731
  H     -4.228131     5.320264     0.135145
  H     -6.339466     3.729015    -0.115107
  H     -7.140726    -1.381894    -1.022424
  H     -5.756108    -3.661778    -0.669674
  H     -1.032642     1.055853     0.823485
  H      1.605036     0.700949     0.833130
  H     -0.801961    -4.624844     0.962367
  H      3.259326     0.562919    -0.535043
  H      1.664249    -4.911390     0.640786
  H      6.714064    -1.094978    -0.417155
  H     -1.635061     4.965468     0.102738
  H     -6.697858     1.182582    -0.462609
  H     -3.412002    -0.456244     0.593283
  H      0.794616     4.649048    -0.301193
  H      3.005401    -1.383996     0.490479
  H     -2.873125     1.427829    -0.465572
  C      3.313945     4.717767     0.064115
  H      2.920421     5.163906    -0.857010
  H      2.825936     5.216264     0.906922
  H      4.370068     4.969793     0.101600
  C     -3.383674    -4.596131     0.800389
  H     -2.968481    -5.371193     0.147421
  H     -2.988319    -4.767481     1.808053
  H     -4.459212    -4.744904     0.857429
62
id_28_30_maxcontrast_3_NH_NH_CH_CH_CCN SCF Done: -1670.10818772 A.U.
  C     -1.902015    -2.726708     0.088806
  C     -1.150357    -1.614592    -0.452304
  C      0.162441    -1.925876    -0.431284
  C      0.325324    -3.256660     0.115196
  C      1.423786    -4.044799     0.234649
  C      2.790031    -3.706833    -0.012866
  C      3.826730    -4.573417    -0.330285
  C      4.991137    -3.817503    -0.492173
  C      4.680067    -2.485054    -0.257465
  C      5.581042    -1.382326    -0.251311
  C      5.341514    -0.054633    -0.127812
  C      6.331017     0.990783    -0.038735
  C      5.711657     2.182871     0.075699
  C      4.285791     1.961400     0.058920
  C      3.290189     2.902012     0.111834
  C      1.872756     2.631654     0.197981
  C      1.157176     1.488606     0.526056
  C     -0.211015     1.817135     0.518619
  C     -0.330027     3.161778     0.191293
  C     -1.453530     4.047025     0.107786
  C     -2.761508     3.704980     0.057439
  C     -3.894379     4.606173     0.066665
  C     -5.026366     3.889433    -0.050250
  C     -4.693398     2.484570    -0.142535
  C     -5.566004     1.463679    -0.303056
  C     -5.330096     0.054826    -0.336456
  C     -6.231492    -0.944710    -0.658984
  C     -5.590670    -2.183018    -0.502430
  C     -4.294319    -1.940590    -0.091371
  C     -3.259295    -2.905823     0.207555
  N     -0.963708    -3.670748     0.429550
  N      3.320435    -2.431042     0.003144
  N      4.098867     0.590910    -0.017723
  N      0.948527     3.624915    -0.003693
  N     -3.295986     2.412400    -0.011018
  N     -4.133570    -0.570372    -0.018441
  H     -1.591817    -0.726870    -0.872174
  H      0.961261    -1.326133    -0.834551
  H      3.719743    -5.638592    -0.462364
  H      5.969601    -4.181502    -0.763793
  H      7.394760     0.807424    -0.042117
  H      6.165315     3.156028     0.179198
  H     -3.804247     5.676783     0.171026
  H     -6.039364     4.262535    -0.060140
  H     -7.245008    -0.777762    -0.988287
  H     -6.005305    -3.160507    -0.691144
  H     -1.016495     1.168638     0.817127
  H      1.575574     0.548955     0.842782
  H     -1.197654    -4.572921     0.812988
  H      3.270857     0.228667    -0.465695
  H      1.261714    -5.080626     0.513365
  H      6.622968    -1.658260    -0.355976
  C      3.672115     4.272046     0.078094
  N      3.924792     5.394914     0.036255
  H     -1.238303     5.109281     0.102454
  H     -6.603703     1.747241    -0.426097
  C     -3.684917    -4.200518     0.617038
  N     -3.963014    -5.267611     0.949525
  H     -3.432676    -0.134073     0.559522
  H      1.183705     4.569559    -0.267434
  H      2.891990    -1.678454     0.517343
  H     -2.777631     1.701567    -0.505102
60
id_28_30_maxcontrast_3_NH_NH_CH_CH_CF SCF Done: -1684.14162887 A.U.
  C     -1.389321    -2.923166     0.126745
  C     -0.785249    -1.728558    -0.418939
  C      0.554688    -1.874853    -0.395974
  C      0.890948    -3.173491     0.157815
  C      2.091587    -3.790724     0.296416
  C      3.395916    -3.249900     0.049052
  C      4.558223    -3.941477    -0.253900
  C      5.593180    -3.009528    -0.415028
  C      5.073593    -1.743522    -0.197208
  C      5.771097    -0.497934    -0.204391
  C      5.283724     0.761320    -0.107170
  C      6.049496     1.984697    -0.055017
  C      5.213038     3.039448     0.006988
  C      3.857127     2.548135     0.005106
  C      2.721569     3.274049     0.044982
  C      1.366713     2.843008     0.170419
  C      0.812203     1.621639     0.522704
  C     -0.583690     1.774964     0.526611
  C     -0.880198     3.089645     0.182536
  C     -2.118602     3.804475     0.093588
  C     -3.358559     3.263490     0.046123
  C     -4.623401     3.966347     0.052411
  C     -5.623999     3.071958    -0.049929
  C     -5.065825     1.739777    -0.129604
  C     -5.753701     0.581630    -0.260834
  C     -5.271112    -0.763406    -0.269118
  C     -5.986805    -1.920841    -0.530962
  C     -5.128098    -3.018025    -0.371132
  C     -3.883236    -2.529350    -0.020379
  C     -2.690947    -3.271423     0.241363
  N     -0.333677    -3.748401     0.475032
  N      3.720009    -1.905942     0.056087
  N      3.928508     1.143601    -0.010951
  N      0.325610     3.712482    -0.032804
  N     -3.675248     1.899971    -0.011524
  N     -3.971507    -1.150666     0.015822
  H     -1.330307    -0.899348    -0.838301
  H      1.272686    -1.182749    -0.802190
  H      4.622954    -5.011098    -0.378856
  H      6.619092    -3.217188    -0.676586
  H      7.128815     2.011823    -0.048497
  H      5.471885     4.083831     0.074178
  H     -4.711022     5.038094     0.147552
  H     -6.684364     3.274762    -0.055525
  H     -7.025003    -1.949794    -0.822477
  H     -5.361484    -4.059527    -0.519342
  H     -1.296518     1.033755     0.843062
  H      1.358036     0.743443     0.819636
  H     -0.457439    -4.676078     0.840725
  H      3.249876     0.648784    -0.572661
  H      2.084003    -4.833913     0.593953
  H      6.846165    -0.582153    -0.302851
  F      2.853614     4.631381    -0.040649
  H     -2.064510     4.886847     0.076154
  H     -6.826495     0.677249    -0.370980
  F     -2.923477    -4.561698     0.617956
  H     -3.341250    -0.579631     0.556039
  H      0.448013     4.673666    -0.305516
  H      3.178951    -1.219301     0.556661
  H     -3.051347     1.283773    -0.511218
60
id_28_30_maxcontrast_3_NH_NH_CH_CH_CH SCF Done: -1485.64632482 A.U.
  C     -1.152635    -3.083406     0.209786
  C     -0.673882    -1.823323    -0.325701
  C      0.673863    -1.823319    -0.325695
  C      1.152617    -3.083403     0.209790
  C      2.411569    -3.577029     0.327941
  C      3.655107    -2.914263     0.070624
  C      4.873483    -3.496990    -0.241822
  C      5.816043    -2.474636    -0.415523
  C      5.184224    -1.260642    -0.196207
  C      5.771082     0.040256    -0.213525
  C      5.186142     1.257795    -0.117808
  C      5.862625     2.534409    -0.071347
  C      4.947518     3.519508    -0.000064
  C      3.624401     2.935412     0.005692
  C      2.439996     3.591675     0.034088
  C      1.136685     3.008432     0.141924
  C      0.702844     1.742185     0.515083
  C     -0.702825     1.742214     0.515170
  C     -1.136666     3.008440     0.141929
  C     -2.439974     3.591682     0.034062
  C     -3.624383     2.935422     0.005678
  C     -4.947499     3.519525    -0.000071
  C     -5.862611     2.534430    -0.071345
  C     -5.186132     1.257812    -0.117808
  C     -5.771080     0.040276    -0.213520
  C     -5.184233    -1.260627    -0.196199
  C     -5.816060    -2.474617    -0.415512
  C     -4.873500    -3.496978    -0.241844
  C     -3.655123    -2.914263     0.070618
  C     -2.411588    -3.577035     0.327929
  N     -0.000009    -3.788924     0.526612
  N      3.854050    -1.546073     0.071258
  N      3.815278     1.548108    -0.012906
  N      0.000011     3.752098    -0.076490
  N     -3.815272     1.548126    -0.012930
  N     -3.854066    -1.546072     0.071297
  H      2.511026    -4.619953     0.610449
  H     -2.511045    -4.619961     0.610429
  H     -1.307166    -1.055219    -0.737035
  H      1.307147    -1.055211    -0.737022
  H     -2.492986     4.673713    -0.009348
  H      5.035022    -4.556623    -0.364427
  H      6.854218    -2.587279    -0.686669
  H      6.937189     2.639123    -0.076215
  H      5.132481     4.581068     0.065860
  H      3.135955     0.976017    -0.491853
  H     -0.000008    -4.700854     0.948475
  H      3.252635    -0.912187     0.571972
  H     -5.132455     4.581086     0.065850
  H     -6.937174     2.639147    -0.076206
  H     -6.854235    -2.587252    -0.686661
  H     -5.035043    -4.556607    -0.364475
  H     -3.252672    -0.912215     0.572075
  H      0.000013     4.696997    -0.422706
  H     -3.135935     0.976010    -0.491823
  H      2.493011     4.673708    -0.009292
  H     -1.333673     0.936589     0.849004
  H      1.333700     0.936538     0.848851
  H     -6.849005     0.044457    -0.317521
  H      6.849006     0.044429    -0.317533
64
id_28_30_maxcontrast_3_NH_NH_CH_CH_CNHH SCF Done: -1596.34694090 A.U.
  C     -0.690015    -3.185674     0.159245
  C     -0.377318    -1.924710    -0.488280
  C      0.963070    -1.758765    -0.517343
  C      1.590947    -2.888908     0.123620
  C      2.897780    -3.245330     0.270276
  C      4.035804    -2.412078    -0.023342
  C      5.298698    -2.802737    -0.436953
  C      6.081230    -1.648191    -0.591526
  C      5.302917    -0.550332    -0.264596
  C      5.699326     0.823646    -0.246325
  C      4.943776     1.938069    -0.112847
  C      5.428889     3.300894    -0.061285
  C      4.380975     4.140473     0.022583
  C      3.156819     3.369565     0.037558
  C      1.892566     3.848796     0.072812
  C      0.680070     3.093815     0.185221
  C      0.416077     1.781720     0.566572
  C     -0.977895     1.601792     0.582259
  C     -1.565388     2.803440     0.203290
  C     -2.927878     3.255966     0.082665
  C     -4.014686     2.443192     0.030606
  C     -5.409602     2.819125     0.043688
  C     -6.165129     1.709366    -0.080686
  C     -5.307166     0.553385    -0.172292
  C     -5.708019    -0.736340    -0.284139
  C     -4.941908    -1.938612    -0.248813
  C     -5.400098    -3.236488    -0.413923
  C     -4.325000    -4.110990    -0.204872
  C     -3.197609    -3.352672     0.072213
  C     -1.873105    -3.824641     0.351641
  N      0.545031    -3.730046     0.491162
  N      4.046759    -1.033433     0.058272
  N      3.548856     2.024181     0.013947
  N     -0.540639     3.683195    -0.027173
  N     -3.991895     1.038072    -0.051792
  N     -3.583853    -2.027837     0.016917
  H     -1.106844    -1.273279    -0.940593
  H      1.494136    -0.956108    -1.003105
  H      5.595391    -3.815442    -0.660156
  H      7.104705    -1.598990    -0.928866
  H      6.476696     3.560348    -0.078345
  H      4.408784     5.217646     0.089689
  H      2.951321     1.355010    -0.447801
  H      0.676463    -4.471358     1.158866
  H      3.378808    -0.516163     0.606949
  H     -5.770298     3.826733     0.180719
  H     -7.243403     1.652865    -0.075343
  H     -6.414790    -3.502330    -0.666952
  H     -4.338603    -5.187169    -0.279604
  H     -3.066604    -1.291548     0.468835
  H     -0.714016     4.612945    -0.376266
  H     -3.251119     0.608102    -0.586406
  H     -1.499027     0.719887     0.912513
  H      1.146974     1.057283     0.883644
  H     -6.774929    -0.887882    -0.392194
  H     -1.826726    -4.846733     0.712316
  H      6.762418     0.986766    -0.370720
  H      1.791380     4.927261     0.027213
  N     -3.055654     4.674811    -0.034635
  H     -3.901073     4.953464    -0.510914
  H     -3.002049     5.148103     0.861195
  N      3.155187    -4.555283     0.731127
  H      2.805489    -5.280788     0.116764
  H      4.121585    -4.714897     0.971634
64
id_28_30_maxcontrast_3_NH_NH_CH_CH_CNOO SCF Done: -1894.65325320 A.U.
  C     -2.694457    -2.178149     0.113665
  C     -1.768929    -1.333482    -0.629646
  C     -0.550673    -1.908639    -0.613504
  C     -0.640974    -3.162643     0.108556
  C      0.240476    -4.181270     0.249704
  C      1.620293    -4.222057    -0.124398
  C      2.360135    -5.338881    -0.487000
  C      3.661465    -4.919826    -0.769899
  C      3.732747    -3.548816    -0.553898
  C      4.912385    -2.752949    -0.592337
  C      5.111368    -1.431517    -0.372287
  C      6.391827    -0.787002    -0.246298
  C      6.215222     0.512549     0.061305
  C      4.790466     0.782108     0.106199
  C      4.095945     1.959265     0.272129
  C      2.645529     2.055630     0.313998
  C      1.691903     1.099606     0.659793
  C      0.422229     1.706061     0.591381
  C      0.605767     3.029310     0.212551
  C     -0.269154     4.159725     0.075943
  C     -1.616234     4.182603    -0.010947
  C     -2.442270     5.372310    -0.082045
  C     -3.723489     5.007739    -0.248259
  C     -3.805158     3.561857    -0.294844
  C     -4.923041     2.839946    -0.521571
  C     -5.105941     1.419075    -0.548106
  C     -6.182626     0.713739    -1.052579
  C     -5.962673    -0.653156    -0.819022
  C     -4.752221    -0.783688    -0.172123
  C     -4.046168    -1.965640     0.293745
  N     -1.955858    -3.233623     0.549778
  N      2.464257    -3.133951    -0.195752
  N      4.164215    -0.431345    -0.119402
  N      1.951824     3.200395     0.036268
  N     -2.498043     3.096892    -0.067215
  N     -4.221315     0.489308    -0.037164
  H     -2.057174    -0.435965    -1.150148
  H      0.330627    -1.551890    -1.121768
  H      1.966632    -6.340101    -0.563883
  H      4.486805    -5.533763    -1.094538
  H      7.334217    -1.303775    -0.347644
  H      6.971071     1.248974     0.255998
  H     -2.049305     6.374450    -0.001265
  H     -4.584749     5.653515    -0.329414
  H     -7.031649     1.155492    -1.550199
  H     -6.610075    -1.469809    -1.085339
  H     -0.511559     1.249673     0.874886
  H      1.896034     0.115461     1.047569
  H     -2.396910    -3.984700     1.062612
  H      3.227742    -0.446458    -0.495267
  H     -0.144910    -5.111134     0.654399
  H      5.813820    -3.321744    -0.784639
  N      4.866528     3.177681     0.390042
  O      6.013603     3.129936     0.798698
  O      4.331142     4.236363     0.065999
  H      0.215610     5.128935     0.052367
  H     -5.817427     3.412716    -0.731968
  N     -4.836587    -3.005446     0.901395
  O     -4.254667    -3.978208     1.398171
  O     -6.047633    -2.900999     0.905831
  H     -3.514583     0.720649     0.643376
  H      2.425499     4.056732    -0.209325
  H      2.269434    -2.267357     0.278202
  H     -2.186345     2.231123    -0.480473
62
id_28_30_maxcontrast_3_NH_NH_CH_CH_COH SCF Done: -1636.09168610 A.U.
  C     -1.479741    -2.895333     0.096349
  C     -0.859147    -1.739354    -0.495008
  C      0.481998    -1.903515    -0.483075
  C      0.807796    -3.178818     0.120015
  C      1.997043    -3.797932     0.317708
  C      3.318142    -3.284101     0.100381
  C      4.477056    -4.006892    -0.134027
  C      5.533836    -3.100036    -0.296160
  C      5.030375    -1.817449    -0.145334
  C      5.755409    -0.588283    -0.160969
  C      5.296517     0.684875    -0.093150
  C      6.095731     1.883169    -0.012475
  C      5.285756     2.961067     0.028369
  C      3.914550     2.516912    -0.021737
  C      2.795667     3.281202    -0.024257
  C      1.443582     2.828062     0.114813
  C      0.884796     1.609818     0.477322
  C     -0.509303     1.771864     0.503952
  C     -0.801070     3.090911     0.167425
  C     -2.031385     3.822888     0.110527
  C     -3.281689     3.305799     0.094424
  C     -4.531072     4.034784     0.135340
  C     -5.552187     3.162101     0.054412
  C     -5.023485     1.818938    -0.047425
  C     -5.740160     0.679068    -0.181054
  C     -5.290794    -0.677154    -0.228939
  C     -6.040163    -1.805281    -0.526226
  C     -5.211523    -2.929188    -0.406077
  C     -3.951702    -2.487549    -0.046942
  C     -2.779627    -3.280672     0.183043
  N     -0.429611    -3.776891     0.423883
  N      3.666481    -1.947145     0.065463
  N      3.951885     1.105811    -0.041830
  N      0.403645     3.701695    -0.070996
  N     -3.628617     1.949763     0.040444
  N     -4.003288    -1.109086     0.036954
  H     -1.392987    -0.927092    -0.961762
  H      1.202219    -1.241312    -0.934687
  H      4.526028    -5.081839    -0.212295
  H      6.564963    -3.334963    -0.509851
  H      7.173810     1.879321     0.045053
  H      5.596028     3.988101     0.151422
  H     -4.593405     5.107807     0.236232
  H     -6.608059     3.386225     0.074825
  H     -7.080169    -1.794383    -0.812690
  H     -5.470381    -3.960322    -0.579385
  H     -1.222060     1.031290     0.823120
  H      1.427186     0.725289     0.760781
  H     -0.503895    -4.325366     1.267175
  H      3.281661     0.633596    -0.632222
  H      1.964470    -4.833244     0.640016
  H      6.830595    -0.699572    -0.225276
  O      2.880765     4.657883    -0.137259
  H      3.651581     4.883659    -0.663305
  H     -1.959427     4.904332     0.094557
  H     -6.812166     0.801966    -0.269803
  O     -3.062006    -4.586268     0.498744
  H     -2.348141    -5.131154     0.144457
  H     -3.343967    -0.569291     0.574351
  H      0.542620     4.665597    -0.326373
  H      3.114703    -1.227310     0.503596
  H     -3.025982     1.317301    -0.464589
64
id_28_30_maxcontrast_3_NH_NH_CH_CNHH_CH SCF Done: -1596.33632778 A.U.
  C      1.165274    -2.999746    -0.410492
  C      0.685940    -1.828048     0.305450
  C     -0.658333    -1.828047     0.307052
  C     -1.138470    -3.000592    -0.407904
  C     -2.395378    -3.476499    -0.560265
  C     -3.627480    -2.853402    -0.139541
  C     -4.751457    -3.471591     0.377585
  C     -5.700454    -2.479280     0.671114
  C     -5.165597    -1.256439     0.306058
  C     -5.831465     0.023796     0.307109
  C     -5.244807     1.236715     0.119513
  C     -5.892476     2.511270    -0.067516
  C     -4.957590     3.474602    -0.186618
  C     -3.645989     2.878315    -0.086531
  C     -2.456577     3.527001    -0.129632
  C     -1.152454     2.935891    -0.160182
  C     -0.715981     1.640603    -0.402549
  C      0.691316     1.643514    -0.397927
  C      1.121457     2.939235    -0.149852
  C      2.422645     3.535893    -0.097868
  C      3.615148     2.897095    -0.052374
  C      4.927645     3.500896    -0.121789
  C      5.865371     2.540221    -0.021587
  C      5.213023     1.259883     0.125957
  C      5.824639     0.058388     0.290446
  C      5.189285    -1.236961     0.270697
  C      5.750165    -2.464004     0.584623
  C      4.803944    -3.462965     0.299573
  C      3.656397    -2.848984    -0.164557
  C      2.421911    -3.475475    -0.566947
  N      0.012594    -3.641910    -0.844240
  N     -3.886205    -1.499031    -0.161769
  N     -3.852917     1.496633     0.038418
  N     -0.018058     3.698832    -0.007408
  N      3.828392     1.512599     0.040779
  N      3.896420    -1.488644    -0.156952
  H      1.327050    -1.129503     0.816918
  H     -1.298771    -1.128573     0.818198
  H     -4.840200    -4.529904     0.566787
  H     -6.665453    -2.613987     1.131036
  H     -6.959069     2.654433    -0.151052
  H     -5.125647     4.525733    -0.366117
  H     -3.220056     0.983856     0.636416
  H      0.012051    -4.508675    -1.352507
  H     -3.364139    -0.836277    -0.713850
  H      5.089813     4.558091    -0.269975
  H      6.936429     2.644582    -0.071317
  H      6.733581    -2.613457     0.999957
  H      4.915783    -4.524425     0.456294
  H      3.362042    -0.828381    -0.700129
  H     -0.021338     4.675739     0.233457
  H      3.183475     0.970524     0.597457
  H      1.324118     0.808625    -0.641616
  H     -1.345689     0.804207    -0.649194
  H      2.466382     4.619019    -0.125413
  H     -2.507303    -4.472019    -0.977635
  H     -2.507098     4.608818    -0.179803
  H      2.532042    -4.470890    -0.985146
  N      7.238038     0.089332     0.477902
  H      7.502081     0.200372     1.448950
  H      7.684411    -0.737889     0.106113
  N     -7.210528    -0.069961     0.571611
  H     -7.680460     0.814896     0.674579
  H     -7.706104    -0.687567    -0.057065
68
id_28_30_maxcontrast_3_NH_NH_CNHH_CCN_CCN SCF Done: -1965.26051164 A.U.
  C     -1.051442    -3.059002     0.157660
  C     -0.631510    -1.932348    -0.630284
  C      0.721567    -1.878244    -0.635410
  C      1.232426    -2.980593     0.150483
  C      2.524397    -3.397839     0.373694
  C      3.728576    -2.727524    -0.090022
  C      4.866317    -3.277234    -0.636616
  C      5.775731    -2.233371    -0.888344
  C      5.189110    -1.051929    -0.484077
  C      5.772429     0.268360    -0.445422
  C      5.143423     1.458321    -0.197817
  C      5.772416     2.741961     0.000611
  C      4.816192     3.665519     0.216829
  C      3.521539     3.031226     0.161030
  C      2.304311     3.623503     0.264736
  C      1.040369     2.929002     0.332811
  C      0.660333     1.630211     0.649912
  C     -0.743482     1.576861     0.622485
  C     -1.212413     2.843629     0.293229
  C     -2.539798     3.408329     0.207396
  C     -3.721597     2.729142     0.122962
  C     -5.051940     3.288928     0.146721
  C     -5.943519     2.291766    -0.000694
  C     -5.228224     1.043111    -0.131158
  C     -5.773905    -0.193232    -0.333027
  C     -5.102213    -1.469669    -0.390078
  C     -5.617641    -2.674669    -0.830405
  C     -4.637743    -3.659171    -0.635462
  C     -3.524379    -3.049375    -0.090099
  C     -2.271789    -3.655870     0.296405
  N      0.126683    -3.648605     0.613987
  N      3.917081    -1.359467    -0.028413
  N      3.774249     1.660320    -0.038593
  N     -0.110722     3.635929     0.120794
  N     -3.876070     1.352264     0.003390
  N     -3.808077    -1.703666     0.032634
  H     -1.298193    -1.296837    -1.191289
  H      1.339954    -1.187600    -1.184295
  H      5.005849    -4.324996    -0.849788
  H      6.759273    -2.317462    -1.322187
  H      6.840953     2.888965     0.001350
  H      4.980287     4.707026     0.444924
  H      3.113757     1.097291    -0.553775
  H      0.168966    -4.380492     1.305974
  H      3.411641    -0.774497     0.618147
  H     -5.257091     4.339671     0.279083
  H     -7.019350     2.367257    -0.014464
  H     -6.597594    -2.807146    -1.259828
  H     -4.705948    -4.697811    -0.917675
  H     -3.314501    -1.109150     0.679923
  H     -0.103766     4.602687    -0.173994
  H     -3.153908     0.791343    -0.423087
  H     -1.341597     0.724717     0.897693
  H      1.315839     0.827616     0.941290
  C     -2.610336     4.833061     0.222029
  N     -2.615008     5.983557     0.224815
  C      2.667855    -4.645429     1.034905
  N      2.698979    -5.663939     1.574652
  C     -7.188453    -0.242375    -0.520527
  N     -8.326233    -0.288094    -0.678411
  C      7.180711     0.328329    -0.662020
  N      8.315287     0.380679    -0.844478
  N      2.169829     5.033591     0.241109
  H      1.869121     5.431368     1.123690
  H      2.979957     5.520866    -0.109759
  N     -2.335652    -4.934540     0.824505
  H     -3.254822    -5.315371     0.976549
  H     -1.655154    -5.603953     0.494959
70
id_28_30_maxcontrast_3_NH_NH_CNHH_CCN_CNOO SCF Done: -2189.80298559 A.U.
  C      1.314755    -3.038048     0.021416
  C      0.699170    -2.179434     1.013569
  C     -0.644143    -2.320534     0.921553
  C     -0.935299    -3.282298    -0.104012
  C     -2.115902    -3.889339    -0.426520
  C     -3.398543    -3.358197    -0.006696
  C     -4.505166    -4.027097     0.471796
  C     -5.499364    -3.071647     0.737166
  C     -4.993525    -1.829153     0.400041
  C     -5.693475    -0.564235     0.408611
  C     -5.204495     0.699213     0.242635
  C     -5.999078     1.897695     0.116964
  C     -5.183091     2.954015    -0.020391
  C     -3.808046     2.490850     0.013168
  C     -2.654888     3.217225    -0.109786
  C     -1.307010     2.722249    -0.296893
  C     -0.807561     1.433325    -0.472081
  C      0.589808     1.518475    -0.600115
  C      0.941904     2.860945    -0.507680
  C      2.185448     3.600534    -0.636716
  C      3.421990     3.074342    -0.458204
  C      4.687013     3.768627    -0.601704
  C      5.680017     2.957583    -0.197791
  C      5.106351     1.687157     0.205198
  C      5.741437     0.590467     0.708675
  C      5.070528    -0.683307     0.947206
  C      5.190255    -1.602386     1.964481
  C      4.304446    -2.669048     1.681420
  C      3.668244    -2.389260     0.497179
  C      2.664119    -3.136885    -0.258499
  N      0.301975    -3.694081    -0.598352
  N     -3.697356    -2.012936    -0.024982
  N     -3.872750     1.101138     0.117383
  N     -0.216467     3.552245    -0.307744
  N      3.744501     1.786128    -0.033463
  N      4.122382    -1.161263     0.073709
  H      1.252439    -1.565358     1.704844
  H     -1.386005    -1.857136     1.552934
  H     -4.560986    -5.087107     0.662392
  H     -6.483728    -3.250638     1.138422
  H     -7.077466     1.901400     0.109121
  H     -5.476132     3.979084    -0.152660
  H      4.763001     4.772084    -0.986319
  H      6.738715     3.163926    -0.179224
  H      5.839219    -1.502426     2.819910
  H      4.145846    -3.554436     2.276204
  H      1.252560     0.692532    -0.798951
  H     -1.374398     0.522139    -0.551904
  H      0.515535    -4.254112    -1.415909
  H     -3.121797     0.594556     0.561696
  N     -2.142376    -5.039790    -1.159966
  H     -3.025901    -5.409894    -1.463622
  H     -1.357134    -5.669700    -1.139391
  C     -7.106149    -0.670811     0.598038
  N     -8.240291    -0.767568     0.756972
  N     -2.826417     4.674060    -0.070216
  O     -3.721997     5.140590     0.604471
  O     -2.042696     5.365355    -0.709758
  N      2.113838     4.988734    -0.926762
  H      1.388534     5.255573    -1.576214
  H      2.150182     5.607433    -0.129022
  C      7.122335     0.697982     1.029475
  N      8.236160     0.794992     1.302962
  N      3.114299    -3.949402    -1.329411
  O      2.282440    -4.630398    -1.958976
  O      4.301657    -3.946543    -1.610135
  H      3.990755    -0.810015    -0.861684
  H     -0.287314     4.556639    -0.303076
  H     -3.179637    -1.351608    -0.582404
  H      3.083488     1.175188     0.420107
66
id_28_30_maxcontrast_3_NH_NH_CNHH_CH_CCN SCF Done: -1780.81117946 A.U.
  C     -0.794055    -3.177525     0.051941
  C     -0.458741    -1.980119    -0.667427
  C      0.887274    -1.823899    -0.659436
  C      1.478339    -2.925974     0.065994
  C      2.798035    -3.253500     0.288002
  C      3.955665    -2.468189    -0.095372
  C      5.193676    -2.910962    -0.515640
  C      5.998561    -1.782955    -0.747462
  C      5.253855    -0.652737    -0.461095
  C      5.688070     0.708378    -0.471091
  C      4.976011     1.843058    -0.281816
  C      5.513850     3.177759    -0.161470
  C      4.506524     4.049458     0.033938
  C      3.252553     3.328524     0.037389
  C      2.000871     3.842980     0.134219
  C      0.791221     3.063457     0.248492
  C      0.514127     1.744381     0.585893
  C     -0.884929     1.590180     0.597149
  C     -1.452240     2.815430     0.269479
  C     -2.823562     3.271654     0.200032
  C     -3.935607     2.480062     0.120533
  C     -5.317944     2.901562     0.128864
  C     -6.097522     1.816921    -0.035821
  C     -5.262694     0.642219    -0.151190
  C     -5.689661    -0.625245    -0.349410
  C     -4.948502    -1.846330    -0.403836
  C     -5.411901    -3.090809    -0.801471
  C     -4.371587    -4.015853    -0.642504
  C     -3.268577    -3.334841    -0.155948
  C     -1.969459    -3.863150     0.177813
  N      3.990509    -1.089157    -0.092082
  N      3.585385     1.967478    -0.099288
  N     -3.944540     1.097701     0.006313
  N     -3.626568    -2.008250    -0.036970
  H     -1.168118    -1.360981    -1.193002
  H      1.448834    -1.055121    -1.163140
  H      5.462917    -3.945507    -0.657685
  H      7.018932    -1.776270    -1.097750
  H      6.570261     3.399176    -0.188077
  H      4.601745     5.110163     0.206100
  H      2.962526     1.377917    -0.632302
  H      3.357381    -0.526407     0.453591
  H     -5.629226     3.926429     0.256823
  H     -7.176072     1.786547    -0.064510
  H     -6.400248    -3.286346    -1.186451
  H     -4.392439    -5.060742    -0.909104
  H     -3.125669    -1.362609     0.552601
  H     -3.163136     0.629666    -0.427848
  H     -1.414893     0.704097     0.903593
  H      1.234408     0.996731     0.869770
  C     -3.023804     4.681717     0.212390
  N     -3.143432     5.826771     0.212078
  C      3.029745    -4.521995     0.881264
  N      3.139719    -5.564021     1.362795
  N      1.767387     5.247742     0.065136
  H      1.578118     5.668515     0.968260
  H      2.504154     5.754604    -0.401977
  N     -1.925330    -5.166843     0.655362
  H     -2.813585    -5.614210     0.810488
  H     -1.224414    -5.772809     0.252822
  H     -6.756231    -0.742193    -0.493775
  H      6.751337     0.840228    -0.628048
  N     -0.414455     3.682465     0.060244
  N      0.424489    -3.705344     0.476010
  H     -0.479382     4.648544    -0.228881
  H      0.515088    -4.461175     1.136882
64
id_28_30_maxcontrast_3_NH_NH_CNHH_CH_CH SCF Done: -1596.34694000 A.U.
  C     -1.590830    -2.888986     0.123554
  C     -0.962917    -1.758648    -0.517066
  C      0.377473    -1.924582    -0.487968
  C      0.690173    -3.185703     0.159282
  C      1.873236    -3.824600     0.351796
  C      3.197761    -3.352631     0.072211
  C      4.325020    -4.110873    -0.205327
  C      5.400190    -3.236311    -0.414118
  C      4.942114    -1.938528    -0.248384
  C      5.708198    -0.736193    -0.283390
  C      5.307222     0.553486    -0.171648
  C      6.165096     1.709578    -0.080241
  C      5.409473     2.819322     0.043524
  C      4.014570     2.443266     0.030404
  C      2.927732     3.255992     0.082053
  C      1.565240     2.803443     0.202819
  C      0.977810     1.601964     0.582414
  C     -0.416158     1.781857     0.566750
  C     -0.680212     3.093826     0.185004
  C     -1.892730     3.848779     0.072565
  C     -3.156981     3.369514     0.037621
  C     -4.381177     4.140389     0.022761
  C     -5.429076     3.300752    -0.060610
  C     -4.943899     1.937922    -0.112171
  C     -5.699454     0.823500    -0.245637
  C     -5.302969    -0.550471    -0.264345
  C     -6.081091    -1.648250    -0.591875
  C     -5.298443    -2.802804    -0.437657
  C     -4.035667    -2.412181    -0.023754
  C     -2.897646    -3.245469     0.269923
  N     -0.544919    -3.730177     0.491009
  N      3.584007    -2.027730     0.017329
  N      3.991938     1.038131    -0.051432
  N      0.540463     3.683073    -0.027932
  N     -3.549029     2.024188     0.014267
  N     -4.046720    -1.033539     0.058380
  H     -1.493957    -0.955840    -1.002607
  H      1.107043    -1.272992    -0.939978
  H      4.338558    -5.187010    -0.280672
  H      6.414795    -3.502136    -0.667512
  H      7.243372     1.653147    -0.074682
  H      5.770064     3.827029     0.180104
  H      3.251065     0.607617    -0.585457
  H     -0.676399    -4.471811     1.158361
  H      3.067161    -1.291860     0.470426
  H     -4.408984     5.217577     0.089614
  H     -6.476904     3.560129    -0.077403
  H     -7.104493    -1.599010    -0.929432
  H     -5.594959    -3.815452    -0.661354
  H     -3.379172    -0.516634     0.607904
  H      0.713823     4.612805    -0.377074
  H     -2.951349     1.354547    -0.446568
  H     -1.147027     1.057504     0.884084
  H      1.499011     0.720170     0.912856
  H     -6.762589     0.986604    -0.369627
  H      6.775149    -0.887647    -0.391120
  H     -1.791565     4.927233     0.026788
  H      1.826877    -4.846669     0.712526
  N     -3.155103    -4.555505     0.730536
  H     -4.121504    -4.715062     0.971100
  H     -2.805637    -5.280870     0.115874
  N      3.055422     4.674815    -0.035701
  H      3.002156     5.148336     0.860034
  H      3.900701     4.953336    -0.512313
72
id_28_30_maxcontrast_3_NH_NH_CNHH_CNHH_CNHH SCF Done: -1817.73589452 A.U.
  C     -1.148771    -2.990220     0.199136
  C     -0.675369    -1.875575    -0.589624
  C      0.675369    -1.875574    -0.589622
  C      1.148771    -2.990219     0.199137
  C      2.393409    -3.488823     0.413091
  C      3.630940    -2.863890    -0.004706
  C      4.760449    -3.469159    -0.522261
  C      5.706622    -2.463604    -0.791386
  C      5.159653    -1.247256    -0.418234
  C      5.798199     0.046129    -0.405319
  C      5.192606     1.241020    -0.179133
  C      5.859735     2.505400     0.018789
  C      4.934490     3.469594     0.185842
  C      3.614851     2.885747     0.106510
  C      2.420943     3.526338     0.174850
  C      1.129085     2.888150     0.262697
  C      0.703463     1.611916     0.613539
  C     -0.703464     1.611914     0.613529
  C     -1.129085     2.888150     0.262695
  C     -2.420942     3.526338     0.174846
  C     -3.614851     2.885748     0.106505
  C     -4.934489     3.469594     0.185843
  C     -5.859735     2.505401     0.018792
  C     -5.192606     1.241020    -0.179129
  C     -5.798200     0.046129    -0.405313
  C     -5.159653    -1.247256    -0.418233
  C     -5.706620    -2.463602    -0.791394
  C     -4.760448    -3.469158    -0.522270
  C     -3.630940    -2.863891    -0.004711
  C     -2.393409    -3.488825     0.413087
  N      0.000000    -3.674377     0.623523
  N      3.880385    -1.509465     0.036884
  N      3.812281     1.496488    -0.053177
  N      0.000001     3.633282     0.056697
  N     -3.812282     1.496488    -0.053178
  N     -3.880386    -1.509466     0.036885
  H     -1.312433    -1.196351    -1.133166
  H      1.312433    -1.196349    -1.133163
  H      4.858086    -4.520947    -0.741337
  H      6.678570    -2.600748    -1.236789
  H      6.932280     2.595174     0.060806
  H      5.130491     4.507388     0.407849
  H      3.160316     0.994487    -0.639152
  H      0.000000    -4.169224     1.504760
  H      3.343872    -0.860292     0.590798
  H     -5.130490     4.507388     0.407849
  H     -6.932280     2.595174     0.060813
  H     -6.678568    -2.600744    -1.236799
  H     -4.858084    -4.520946    -0.741350
  H     -3.343871    -0.860294     0.590798
  H      0.000002     4.581866    -0.285767
  H     -3.160317     0.994485    -0.639152
  H     -1.334963     0.789059     0.901644
  H      1.334960     0.789062     0.901663
  N      2.350205     4.948932     0.118931
  H      2.122701     5.368305     1.013916
  H      3.186128     5.372737    -0.254668
  N     -2.350205     4.948933     0.118927
  H     -3.186128     5.372736    -0.254673
  H     -2.122704     5.368306     1.013913
  N     -7.210053     0.083623    -0.622144
  H     -7.448021     0.152247    -1.604501
  H     -7.665229    -0.733531    -0.236598
  N     -2.491734    -4.744050     1.046904
  H     -3.440922    -5.049549     1.195812
  H     -1.927411    -5.463787     0.610721
  N      2.491733    -4.744048     1.046909
  H      1.927413    -5.463786     0.610725
  H      3.440921    -5.049545     1.195823
  N      7.210051     0.083624    -0.622155
  H      7.665230    -0.733527    -0.236606
  H      7.448015     0.152241    -1.604514
70
id_28_30_maxcontrast_3_NH_NH_CNHH_COH_CNHH SCF Done: -1857.47102602 A.U.
  C     -1.154979    -3.009881     0.267448
  C     -0.674956    -1.944371    -0.581307
  C      0.674863    -1.944370    -0.581341
  C      1.154932    -3.009883     0.267384
  C      2.404567    -3.511281     0.444871
  C      3.626587    -2.873123    -0.004087
  C      4.762722    -3.479363    -0.508409
  C      5.694093    -2.471811    -0.805852
  C      5.126754    -1.258491    -0.462413
  C      5.748959     0.034110    -0.483313
  C      5.178021     1.239975    -0.244552
  C      5.855035     2.494508    -0.027022
  C      4.940831     3.457603     0.203854
  C      3.619960     2.879845     0.131345
  C      2.439459     3.545313     0.235907
  C      1.138203     2.919589     0.257640
  C      0.704476     1.610208     0.418531
  C     -0.704440     1.610209     0.418466
  C     -1.138140     2.919595     0.257526
  C     -2.439376     3.545367     0.235606
  C     -3.619893     2.879920     0.131058
  C     -4.940745     3.457724     0.203407
  C     -5.854969     2.494609    -0.027311
  C     -5.177977     1.240035    -0.244673
  C     -5.748942     0.034155    -0.483299
  C     -5.126832    -1.258469    -0.462220
  C     -5.694226    -2.471818    -0.805452
  C     -4.762858    -3.479355    -0.507942
  C     -3.626664    -2.873085    -0.003801
  C     -2.404612    -3.511218     0.445110
  N     -0.000012    -3.671647     0.769522
  N      3.853419    -1.516566     0.006280
  N      3.793841     1.500094    -0.077222
  N      0.000038     3.686795     0.163195
  N     -3.793783     1.500125    -0.077324
  N     -3.853454    -1.516511     0.006413
  H     -1.309418    -1.313954    -1.184228
  H      1.309290    -1.313944    -1.184292
  H      4.864915    -4.539174    -0.674424
  H      6.679747    -2.587376    -1.223990
  H      6.927674     2.611241     0.021237
  H      5.111665     4.493970     0.441514
  H     -5.111565     4.494131     0.440905
  H     -6.927613     2.611304     0.020953
  H     -6.679903    -2.587404    -1.223533
  H     -4.865085    -4.539183    -0.673831
  H     -1.328424     0.750921     0.590643
  H      1.328444     0.750915     0.590758
  H      0.000011    -3.853656     1.765913
  H      3.137551     1.043229    -0.696190
  N      2.588288    -4.789976     0.978446
  H      3.285247    -4.883477     1.701001
  H      1.743023    -5.312239     1.143043
  O      7.099031    -0.050114    -0.736481
  H      7.384077     0.757048    -1.171156
  N      2.522668     4.971884     0.333837
  H      2.347963     5.457672    -0.537104
  H      1.945635     5.356797     1.070098
  N     -2.522534     4.971938     0.333309
  H     -1.945698     5.356992     1.069642
  H     -2.347789     5.457638    -0.537664
  O     -7.099028    -0.050041    -0.736508
  H     -7.384028     0.757152    -1.171159
  N     -2.588311    -4.789859     0.978814
  H     -1.743081    -5.312201     1.143318
  H     -3.285248    -4.883326     1.701391
  H     -3.306670    -0.854557     0.534715
  H      0.000014     4.672677    -0.029650
  H      3.306567    -0.854620     0.534516
  H     -3.137552     1.043248    -0.696350
70
id_28_30_maxcontrast_3_NH_NH_CNOO_CCN_CNHH SCF Done: -2189.80474231 A.U.
  C     -0.820506    -3.270333     0.131576
  C     -0.484690    -2.318060    -0.889968
  C      0.859328    -2.161609    -0.909592
  C      1.429621    -2.996460     0.129146
  C      2.765355    -3.082177     0.470984
  C      3.796452    -2.364639    -0.277328
  C      4.557690    -2.749889    -1.352194
  C      5.399979    -1.669790    -1.701723
  C      5.127875    -0.634132    -0.836502
  C      5.710563     0.696330    -0.737499
  C      5.025064     1.813500    -0.358980
  C      5.549612     3.146953    -0.140035
  C      4.529071     3.966054     0.167403
  C      3.294338     3.209277     0.151372
  C      2.043644     3.712539     0.301356
  C      0.824463     2.928654     0.379310
  C      0.532769     1.607165     0.699596
  C     -0.867711     1.466932     0.710239
  C     -1.424211     2.704149     0.398959
  C     -2.804846     3.145758     0.379908
  C     -3.918861     2.381019     0.193311
  C     -5.314573     2.781294     0.164630
  C     -6.059834     1.721127    -0.183670
  C     -5.200693     0.573684    -0.359485
  C     -5.617556    -0.689968    -0.663387
  C     -4.868300    -1.926124    -0.660647
  C     -5.298610    -3.173777    -1.076213
  C     -4.299807    -4.104547    -0.747512
  C     -3.263708    -3.414193    -0.154686
  C     -2.003586    -3.910441     0.367398
  N      0.391515    -3.649622     0.708349
  N      4.131629    -1.059370     0.012038
  N      3.662821     1.885174    -0.101146
  N     -0.374211     3.556860     0.193764
  N     -3.904610     1.013425    -0.084512
  N     -3.609478    -2.081816    -0.128004
  H     -1.196407    -1.873176    -1.567628
  H      1.442645    -1.554145    -1.581725
  H      4.506862    -3.713793    -1.832728
  H      6.120121    -1.635568    -2.503693
  H      6.598487     3.390433    -0.204992
  H      4.570101     5.014076     0.413484
  H     -5.664913     3.769004     0.401122
  H     -7.132383     1.686222    -0.291991
  H     -6.238877    -3.372942    -1.564357
  H     -4.302733    -5.160347    -0.967358
  H     -1.405349     0.585032     1.017707
  H      1.242959     0.843101     0.969017
  H      0.567828    -4.202935     1.538978
  H      3.020724     1.205717    -0.479007
  N      3.174964    -3.894270     1.559142
  O      2.314034    -4.557683     2.168633
  O      4.353072    -3.910132     1.872491
  C      7.081185     0.843989    -1.088976
  N      8.185480     0.969953    -1.387682
  N      1.929568     5.123772     0.377776
  H      1.976521     5.619486    -0.500555
  H      1.186233     5.466793     0.967209
  N     -3.037699     4.580216     0.577299
  O     -2.251024     5.361688     0.055943
  O     -3.985941     4.938767     1.243127
  C     -7.003573    -0.836321    -0.980071
  N     -8.114642    -0.963784    -1.245011
  N     -2.055801    -5.059874     1.100954
  H     -1.253369    -5.666709     1.144744
  H     -2.950362    -5.458007     1.327199
  H     -3.154910    -1.415595     0.476067
  H     -0.501819     4.510288    -0.107184
  H      3.902938    -0.607052     0.883129
  H     -3.087839     0.588547    -0.500084
72
id_28_30_maxcontrast_3_NH_NH_CNOO_CNOO_CNOO SCF Done: -2712.61661532 A.U.
  C     -1.126278    -3.453535     0.102039
  C     -0.667792    -2.961042    -1.197595
  C      0.667900    -2.961021    -1.197620
  C      1.126427    -3.453530     0.101992
  C      2.407757    -3.375769     0.547107
  C      3.476872    -2.850415    -0.292213
  C      3.906029    -3.254062    -1.535942
  C      4.837872    -2.301477    -2.001592
  C      4.960132    -1.332234    -1.029290
  C      5.742544    -0.110720    -0.926581
  C      5.243180     1.074664    -0.482385
  C      5.901725     2.345115    -0.216255
  C      4.978551     3.240341     0.157283
  C      3.663848     2.608627     0.140331
  C      2.450882     3.187079     0.349497
  C      1.126433     2.587544     0.322119
  C      0.704304     1.283777     0.562381
  C     -0.704445     1.283780     0.562385
  C     -1.126569     2.587549     0.322114
  C     -2.451018     3.187091     0.349476
  C     -3.663972     2.608608     0.140283
  C     -4.978704     3.240263     0.157198
  C     -5.901833     2.344983    -0.216325
  C     -5.243221     1.074563    -0.482434
  C     -5.742522    -0.110861    -0.926600
  C     -4.960023    -1.332318    -1.029289
  C     -4.837682    -2.301542    -2.001598
  C     -3.905771    -3.254063    -1.535950
  C     -3.476696    -2.850422    -0.292195
  C     -2.407610    -3.375758     0.547155
  N      0.000094    -3.829444     0.790000
  N      4.109257    -1.668827     0.000174
  N      3.894154     1.289524    -0.209032
  N     -0.000067     3.341553     0.162554
  N     -3.894214     1.289503    -0.209100
  N     -4.109140    -1.668858     0.000190
  H     -1.329018    -2.610587    -1.971857
  H      1.329092    -2.610554    -1.971907
  H      3.575949    -4.140804    -2.053810
  H      5.373493    -2.314182    -2.933953
  H      6.961598     2.495620    -0.303792
  H      5.153875     4.263750     0.436548
  H      3.170303     0.652861    -0.503313
  H      0.000127    -4.167410     1.743244
  H      4.186628    -1.315946     0.942793
  H     -5.154066     4.263674     0.436422
  H     -6.961710     2.495444    -0.303895
  H     -5.373266    -2.314254    -2.933980
  H     -3.575611    -4.140772    -2.053824
  H     -4.186595    -1.316033     0.942824
  H     -0.000080     4.324576    -0.079092
  H     -3.170324     0.652810    -0.503209
  H     -1.333103     0.443799     0.810996
  H      1.332969     0.443794     0.810970
  N     -2.492847     4.629896     0.645582
  O     -1.698758     5.345760     0.057104
  O     -3.304775     5.035151     1.449516
  N      2.492702     4.629893     0.645644
  O      3.304554     5.035105     1.449670
  O      1.698682     5.345782     0.057105
  N      7.133528    -0.179660    -1.371146
  O      7.401961    -1.035126    -2.190955
  O      7.941524     0.610209    -0.916100
  N     -7.133505    -0.179888    -1.371149
  O     -7.401909    -1.035392    -2.190930
  O     -7.941535     0.609957    -0.916117
  N     -2.690869    -3.603834     1.950976
  O     -1.884895    -4.238377     2.614376
  O     -3.717273    -3.122207     2.398815
  N      2.690925    -3.603897     1.950918
  O      3.717392    -3.122476     2.398825
  O      1.884742    -4.238237     2.614263
68
id_28_30_maxcontrast_3_NH_NH_COH_CCN_CNOO SCF Done: -2229.54430554 A.U.
  C      1.498169    -2.986788    -0.024178
  C      0.885634    -2.071478     0.923733
  C     -0.454434    -2.218756     0.855539
  C     -0.754605    -3.254295    -0.101215
  C     -1.923749    -3.902246    -0.344003
  C     -3.227054    -3.426707     0.040027
  C     -4.314814    -4.160077     0.463284
  C     -5.355687    -3.260174     0.728369
  C     -4.900443    -1.984431     0.439557
  C     -5.667681    -0.761522     0.452628
  C     -5.255248     0.526800     0.269518
  C     -6.117636     1.675173     0.126989
  C     -5.365238     2.772541    -0.050035
  C     -3.965426     2.388570    -0.018024
  C     -2.848587     3.166559    -0.162367
  C     -1.484500     2.708668    -0.339357
  C     -0.966300     1.439134    -0.587105
  C      0.433518     1.545035    -0.674925
  C      0.760444     2.880454    -0.485151
  C      1.985576     3.646681    -0.546516
  C      3.245423     3.203014    -0.359120
  C      4.456862     3.994938    -0.409638
  C      5.497488     3.218612    -0.062486
  C      5.008635     1.883419     0.225226
  C      5.716301     0.806335     0.670065
  C      5.153035    -0.524408     0.855928
  C      5.437399    -1.497139     1.787657
  C      4.612314    -2.610292     1.508607
  C      3.848190    -2.306913     0.409942
  C      2.841610    -3.091792    -0.303091
  N      0.479615    -3.685925    -0.592301
  N     -3.582740    -2.092132     0.052745
  N     -3.950509     1.001825     0.123119
  N     -0.407335     3.549741    -0.267299
  N      3.645068     1.903278    -0.035686
  N      4.165502    -1.018718     0.035162
  H      1.444043    -1.422526     1.578289
  H     -1.190347    -1.723409     1.468877
  H     -4.327379    -5.230118     0.588204
  H     -6.343375    -3.496227     1.090080
  H     -7.194613     1.617907     0.132974
  H     -5.715424     3.775805    -0.205447
  H      4.470240     5.038193    -0.678928
  H      6.537185     3.497991     0.005823
  H      6.154773    -1.400486     2.586920
  H      4.576539    -3.541783     2.050464
  H      1.114338     0.745271    -0.915368
  H     -1.528846     0.539025    -0.762877
  H      0.688686    -4.271000    -1.393847
  H     -3.164162     0.551032     0.566700
  O     -1.956897    -5.102636    -0.967358
  H     -1.104401    -5.544907    -0.876150
  C     -7.071565    -0.945101     0.654345
  N     -8.197544    -1.100290     0.823027
  N     -3.069120     4.614851    -0.167313
  O     -4.025554     5.067117     0.430479
  O     -2.261927     5.314945    -0.764761
  O      1.819069     5.011696    -0.709375
  H      1.406105     5.179521    -1.564301
  C      7.085807     0.997195     1.004436
  N      8.189464     1.158122     1.287759
  N      3.293596    -3.994014    -1.311651
  O      2.453160    -4.693918    -1.903664
  O      4.481791    -4.039940    -1.566987
  H      3.929684    -0.623820    -0.861587
  H     -0.471236     4.551504    -0.174539
  H     -3.102744    -1.403566    -0.505048
  H      3.021203     1.240246     0.398317
66
id_28_30_maxcontrast_3_NH_NH_COH_COH_COH SCF Done: -1936.98174679 A.U.
  C     -1.142456    -2.993290     0.264167
  C     -0.673430    -1.820908    -0.446789
  C      0.673454    -1.820908    -0.446781
  C      1.142473    -2.993286     0.264186
  C      2.393034    -3.489780     0.404063
  C      3.625104    -2.867030    -0.017386
  C      4.751746    -3.472908    -0.541572
  C      5.700448    -2.465916    -0.804462
  C      5.151407    -1.255446    -0.420780
  C      5.776248     0.041319    -0.421289
  C      5.188823     1.243302    -0.229009
  C      5.854057     2.517729    -0.106079
  C      4.930240     3.481418     0.069465
  C      3.617270     2.879223     0.070223
  C      2.431124     3.513822     0.193977
  C      1.129830     2.906331     0.296325
  C      0.704156     1.629983     0.630139
  C     -0.704167     1.629959     0.630087
  C     -1.129855     2.906324     0.296355
  C     -2.431156     3.513808     0.194055
  C     -3.617295     2.879199     0.070298
  C     -4.930273     3.481383     0.069583
  C     -5.854081     2.517691    -0.105986
  C     -5.188835     1.243274    -0.228972
  C     -5.776250     0.041294    -0.421286
  C     -5.151391    -1.255463    -0.420838
  C     -5.700413    -2.465928    -0.804561
  C     -4.751686    -3.472911    -0.541726
  C     -3.625077    -2.867036    -0.017466
  C     -2.393019    -3.489784     0.404021
  N      0.000006    -3.637619     0.719028
  N      3.877193    -1.514024     0.041845
  N      3.802653     1.486620    -0.066183
  N     -0.000016     3.665271     0.107889
  N     -3.802668     1.486601    -0.066147
  N     -3.877150    -1.514025     0.041718
  H     -1.311181    -1.105596    -0.939411
  H      1.311209    -1.105594    -0.939396
  H      4.837346    -4.521799    -0.777557
  H      6.660988    -2.594465    -1.277507
  H      6.925751     2.628606    -0.138073
  H      5.096518     4.537613     0.205052
  H      3.157545     1.003551    -0.677531
  H      0.000007    -4.580957     1.066682
  H      3.345445    -0.862248     0.597578
  H     -5.096555     4.537571     0.205212
  H     -6.925778     2.628557    -0.137961
  H     -6.660957    -2.594477    -1.277601
  H     -4.837265    -4.521794    -0.777754
  H     -3.345387    -0.862239     0.597425
  H     -0.000022     4.593882    -0.283154
  H     -3.157550     1.003547    -0.677495
  H     -1.338469     0.808536     0.914536
  H      1.338467     0.808581     0.914629
  O      2.443666     4.905422     0.170193
  H      2.140553     5.223279     1.027582
  O     -2.490400    -4.773547     0.900535
  H     -3.339349    -4.864400     1.343831
  O      2.490407    -4.773548     0.900567
  H      3.339329    -4.864391     1.343917
  O     -2.443716     4.905407     0.170325
  H     -2.140550     5.223235     1.027707
  O     -7.131018     0.048964    -0.674240
  H     -7.525559    -0.697584    -0.212186
  O      7.131010     0.048998    -0.674272
  H      7.525570    -0.697529    -0.212201
70
id_28_30_maxcontrast_3_NH_O_CCHHH_CCN_CNHH SCF Done: -1899.12697183 A.U.
  C     -1.277400    -2.898081     0.186170
  C     -0.789196    -1.812332    -0.628701
  C      0.562748    -1.839769    -0.639124
  C      1.025920    -2.952435     0.169156
  C      2.258288    -3.470590     0.419580
  C      3.510615    -2.883003     0.005458
  C      4.688794    -3.542035    -0.325098
  C      5.653072    -2.583309    -0.645919
  C      5.072423    -1.334811    -0.491359
  C      5.730151    -0.059666    -0.566111
  C      5.229932     1.180423    -0.303183
  C      5.928553     2.426963    -0.228435
  C      5.039945     3.373307     0.129507
  C      3.753311     2.755436     0.245494
  C      2.562835     3.370047     0.453709
  C      1.261721     2.755901     0.557540
  C      0.789071     1.483267     0.846401
  C     -0.615822     1.521532     0.803857
  C     -1.008811     2.820877     0.490192
  C     -2.269452     3.502577     0.317593
  C     -3.471187     2.904385     0.093861
  C     -4.743181     3.564621    -0.126352
  C     -5.687380     2.642915    -0.376985
  C     -5.078528     1.334399    -0.313431
  C     -5.741512     0.146634    -0.499806
  C     -5.242967    -1.192629    -0.372467
  C     -5.917330    -2.378838    -0.445592
  C     -4.981100    -3.394140    -0.169505
  C     -3.777779    -2.784496     0.046511
  C     -2.526840    -3.393025     0.404621
  N     -0.136760    -3.575898     0.627651
  N      3.763037    -1.536284    -0.120254
  O      3.905615     1.399997    -0.001675
  N      0.153884     3.542999     0.368772
  N     -3.753261     1.539158    -0.020277
  O     -3.925543    -1.423795    -0.078114
  H     -1.422713    -1.139591    -1.184924
  H      1.206075    -1.186299    -1.207176
  H      4.816368    -4.611280    -0.362071
  H      6.674286    -2.757649    -0.944442
  H      6.986211     2.535333    -0.406549
  H      5.213569     4.419870     0.312246
  H     -4.899102     4.629325    -0.099660
  H     -6.732010     2.807042    -0.587245
  H     -6.966457    -2.487017    -0.665456
  H     -5.142063    -4.458274    -0.151010
  H     -1.262780     0.694544     1.047430
  H      1.393908     0.632319     1.109433
  H     -0.141826    -4.088759     1.493979
  C      2.324596    -4.787795     1.152352
  H      2.010348    -4.679657     2.198263
  H      1.671409    -5.533590     0.689394
  H      3.336132    -5.184654     1.176366
  C      7.118401    -0.098253    -0.900095
  N      8.235243    -0.124565    -1.171968
  N      2.629171     4.787589     0.528269
  H      2.701329     5.277706    -0.351490
  H      1.970734     5.215800     1.160264
  C     -2.188789     5.011191     0.340635
  H     -1.615434     5.353969     1.205406
  H     -1.702883     5.402520    -0.560878
  H     -3.164604     5.481591     0.398147
  C     -7.129488     0.233052    -0.810970
  N     -8.250764     0.291857    -1.062531
  N     -2.684374    -4.683315     0.931878
  H     -1.866086    -5.269364     0.918138
  H     -3.246697    -4.773647     1.764334
  H      0.205840     4.484448     0.021625
  H      3.139428    -0.793828     0.150871
  H     -3.078461     0.794833     0.025511
70
id_28_30_maxcontrast_3_NH_O_CCHHH_CCN_CNOO SCF Done: -2197.43154951 A.U.
  C     -1.457239    -2.880468    -0.194037
  C     -0.702035    -2.125865    -1.188100
  C      0.609437    -2.277884    -0.926602
  C      0.760959    -3.137238     0.235568
  C      1.862940    -3.644489     0.838323
  C      3.205881    -3.223925     0.498697
  C      4.352696    -3.999660     0.417990
  C      5.401946    -3.177340     0.000626
  C      4.898451    -1.892996    -0.142188
  C      5.638165    -0.713115    -0.498978
  C      5.228666     0.581873    -0.560105
  C      5.994562     1.744699    -0.881689
  C      5.188674     2.816120    -0.780627
  C      3.885856     2.350645    -0.385493
  C      2.741364     3.026592    -0.088098
  C      1.454576     2.481305     0.280412
  C      0.918211     1.217702     0.064227
  C     -0.426031     1.245254     0.470156
  C     -0.709992     2.528813     0.930230
  C     -1.906416     3.223391     1.374637
  C     -3.161959     2.864409     1.005852
  C     -4.388838     3.636403     1.152567
  C     -5.373574     3.037459     0.463276
  C     -4.851750     1.810080    -0.108970
  C     -5.528558     0.890922    -0.865174
  C     -5.010928    -0.410035    -1.233127
  C     -5.403816    -1.339684    -2.148101
  C     -4.584923    -2.482415    -1.934078
  C     -3.744522    -2.190683    -0.913207
  C     -2.823741    -2.973865    -0.104462
  N     -0.539188    -3.467003     0.610534
  N      3.556661    -1.941425     0.145838
  O      3.940834     0.978563    -0.272281
  N      0.453591     3.239154     0.825739
  N     -3.535891     1.747597     0.264223
  O     -3.985941    -0.902440    -0.487939
  H     -1.155275    -1.583493    -2.002417
  H      1.430964    -1.893448    -1.509892
  H      4.403728    -5.061637     0.593147
  H      6.423995    -3.466492    -0.183754
  H      7.039933     1.727257    -1.145119
  H      5.440472     3.844862    -0.958899
  H     -4.467561     4.566074     1.691154
  H     -6.392434     3.369023     0.339784
  H     -6.200601    -1.222883    -2.864049
  H     -4.639758    -3.428984    -2.446467
  H     -1.089424     0.395932     0.467397
  H      1.430449     0.391070    -0.394183
  H     -0.847796    -4.030407     1.391412
  C      7.015157    -0.930479    -0.820762
  N      8.120884    -1.105186    -1.078543
  N      2.847311     4.488644    -0.171952
  O      3.531109     4.982976    -1.043499
  O      2.232134     5.148637     0.654550
  C     -6.851252     1.199538    -1.281779
  N     -7.916851     1.452024    -1.635966
  N     -3.423721    -3.775405     0.928128
  O     -2.683311    -4.412326     1.689778
  O     -4.635108    -3.803923     1.012053
  H      0.589287     4.204616     1.080762
  H      2.978643    -1.126965     0.286874
  H     -2.927204     0.998671    -0.012268
  C     -1.680582     4.497436     2.150606
  H     -0.948451     4.339145     2.945739
  H     -1.306471     5.304805     1.511363
  H     -2.591860     4.855935     2.621214
  C      1.719923    -4.698651     1.902816
  H      1.546772    -4.237954     2.880598
  H      0.890080    -5.376055     1.696925
  H      2.627345    -5.292863     1.990923
70
id_28_30_maxcontrast_3_NH_O_CCHHH_COH_CNHH SCF Done: -1865.10983686 A.U.
  C     -1.247027    -2.955694    -0.044879
  C     -0.699644    -1.817352    -0.738737
  C      0.647224    -1.840758    -0.631201
  C      1.048899    -2.983600     0.169745
  C      2.251039    -3.463577     0.589399
  C      3.539749    -2.856389     0.346866
  C      4.783195    -3.477649     0.373796
  C      5.761059    -2.522288     0.073604
  C      5.118036    -1.313912    -0.132614
  C      5.735491    -0.058924    -0.443464
  C      5.194062     1.176906    -0.470123
  C      5.846750     2.419111    -0.747819
  C      4.945292     3.404233    -0.588034
  C      3.687900     2.805257    -0.228983
  C      2.502990     3.431360    -0.034243
  C      1.234869     2.817686     0.285731
  C      0.817288     1.537413     0.617807
  C     -0.583423     1.561622     0.778699
  C     -1.023838     2.860715     0.554146
  C     -2.307071     3.525327     0.606093
  C     -3.502233     2.900777     0.433612
  C     -4.824079     3.503148     0.452434
  C     -5.744558     2.571897     0.152753
  C     -5.072131     1.310581    -0.063339
  C     -5.697004     0.161579    -0.424421
  C     -5.164497    -1.153676    -0.588254
  C     -5.813134    -2.297094    -0.973321
  C     -4.891225    -3.354594    -0.821527
  C     -3.723415    -2.806623    -0.374500
  C     -2.504956    -3.470334     0.007740
  N     -0.143418    -3.657926     0.457201
  N      3.769190    -1.537371     0.027576
  O      3.866309     1.437900    -0.153198
  N      0.103565     3.595579     0.272905
  N     -3.725035     1.551630     0.153316
  O     -3.877356    -1.449745    -0.232904
  H     -1.285672    -1.109714    -1.303690
  H      1.320845    -1.147184    -1.107604
  H      4.960039    -4.522256     0.565834
  H      6.827397    -2.679941     0.050271
  H      6.886721     2.495411    -1.017994
  H      5.075649     4.466286    -0.699238
  H     -5.023368     4.539203     0.669155
  H     -6.811348     2.692859     0.068934
  H     -6.823336    -2.352216    -1.342350
  H     -5.036455    -4.400223    -1.034096
  H     -1.191852     0.730954     1.099446
  H      1.462162     0.690973     0.773598
  H     -0.230726    -4.193605     1.305888
  C      2.236866    -4.770078     1.345067
  H      1.698444    -4.674047     2.296393
  H      1.742310    -5.558056     0.768345
  H      3.237397    -5.110013     1.595594
  O      7.088709    -0.107389    -0.699225
  H      7.260388    -0.880996    -1.244904
  N      2.550658     4.855168    -0.208106
  H      2.112067     5.176869    -1.062333
  H      2.186773     5.366936     0.585359
  C     -2.257939     5.021815     0.799716
  H     -1.583232     5.286481     1.618061
  H     -1.903465     5.537886    -0.101327
  H     -3.231428     5.442779     1.034240
  O     -7.057176     0.255977    -0.683876
  H     -7.515725    -0.373893    -0.117855
  N     -2.702084    -4.808453     0.376035
  H     -1.872589    -5.378932     0.406142
  H     -3.352850    -4.983740     1.126784
  H      0.099979     4.560078    -0.006249
  H      3.088395    -0.796060     0.036401
  H     -2.997762     0.888504    -0.052185
70
id_28_30_maxcontrast_3_NH_O_CCN_CCHHH_CNHH SCF Done: -1899.13873692 A.U.
  C     -1.307568    -2.852788     0.072799
  C     -0.863306    -1.785870    -0.785932
  C      0.490465    -1.769204    -0.805392
  C      0.979639    -2.832681     0.045636
  C      2.249341    -3.273758     0.332096
  C      3.517693    -2.717104    -0.102045
  C      4.669014    -3.423185    -0.399965
  C      5.668026    -2.496145    -0.720416
  C      5.128595    -1.223475    -0.599697
  C      5.827151     0.030781    -0.706372
  C      5.309045     1.246432    -0.423911
  C      5.948033     2.533509    -0.351501
  C      5.038701     3.442209     0.036547
  C      3.776074     2.772695     0.184245
  C      2.577326     3.345178     0.441966
  C      1.298137     2.678798     0.555152
  C      0.878037     1.383047     0.815401
  C     -0.532796     1.368640     0.793563
  C     -0.966186     2.656931     0.520235
  C     -2.258779     3.291048     0.364215
  C     -3.480712     2.721967     0.115214
  C     -4.708811     3.460370    -0.090451
  C     -5.691992     2.592019    -0.374258
  C     -5.158216     1.243520    -0.348116
  C     -5.840851     0.088187    -0.571909
  C     -5.300603    -1.234379    -0.465941
  C     -5.941268    -2.441632    -0.570966
  C     -4.987871    -3.442511    -0.305098
  C     -3.803216    -2.807908    -0.062870
  C     -2.539512    -3.390406     0.301002
  N     -0.141716    -3.449707     0.546087
  N      3.807208    -1.383722    -0.238015
  O      3.969707     1.432071    -0.074561
  N      0.160770     3.426087     0.393882
  N     -3.805905     1.395013    -0.031097
  O     -3.979076    -1.453390    -0.160707
  H     -1.522254    -1.146815    -1.352099
  H      1.118669    -1.107189    -1.379140
  H      4.753958    -4.498017    -0.387360
  H      6.684436    -2.723421    -0.995528
  H      6.991152     2.713606    -0.549373
  H      5.171091     4.494737     0.217697
  H     -4.777339     4.534731    -0.027939
  H     -6.717470     2.844933    -0.581985
  H     -6.981774    -2.586218    -0.805724
  H     -5.126478    -4.510261    -0.314785
  H     -1.153923     0.514697     1.010313
  H      1.519678     0.550920     1.050432
  H     -0.099402    -4.100051     1.314061
  C      2.308865    -4.467420     1.101860
  N      2.264456    -5.433827     1.729376
  C      7.278807    -0.075740    -1.100653
  H      7.378419    -0.638554    -2.031195
  H      7.738389     0.896302    -1.256861
  H      7.854191    -0.603271    -0.335647
  N      2.601570     4.769987     0.547884
  H      2.443439     5.261404    -0.322300
  H      2.008398     5.136222     1.279446
  C     -2.226178     4.715992     0.398369
  N     -2.128546     5.863667     0.416797
  C     -7.308433     0.118988    -0.920365
  H     -7.678461     1.129248    -1.063014
  H     -7.495980    -0.429927    -1.846298
  H     -7.908872    -0.347804    -0.134805
  N     -2.661609    -4.662748     0.849874
  H     -1.844272    -5.248606     0.876573
  H     -3.309515    -4.791704     1.610336
  H      0.155957     4.402285     0.145300
  H      3.203999    -0.609289    -0.010768
  H     -3.164584     0.622711     0.034647
68
id_28_30_maxcontrast_3_NH_O_CCN_CCN_CCHHH SCF Done: -1972.89199081 A.U.
  C     -1.410167    -2.940026     0.160011
  C     -0.984366    -1.757429    -0.558788
  C      0.365326    -1.742467    -0.628209
  C      0.874436    -2.925608     0.033575
  C      2.146493    -3.423154     0.173111
  C      3.409103    -2.825333    -0.196839
  C      4.573839    -3.505817    -0.514194
  C      5.575795    -2.561061    -0.744380
  C      5.023699    -1.304823    -0.549620
  C      5.721429    -0.047602    -0.568730
  C      5.267005     1.198606    -0.261007
  C      6.009652     2.421272    -0.204412
  C      5.161072     3.397258     0.160982
  C      3.849759     2.828659     0.317888
  C      2.673337     3.444607     0.570306
  C      1.386603     2.792184     0.614711
  C      0.957864     1.491484     0.847226
  C     -0.446318     1.475114     0.782747
  C     -0.873749     2.766614     0.501517
  C     -2.159402     3.385130     0.274179
  C     -3.374384     2.806259     0.019479
  C     -4.592296     3.529111    -0.277070
  C     -5.571894     2.643244    -0.524520
  C     -5.033049     1.311007    -0.378448
  C     -5.738745     0.145910    -0.518894
  C     -5.297635    -1.202868    -0.327338
  C     -6.031120    -2.356103    -0.288081
  C     -5.136883    -3.392386     0.026753
  C     -3.888196    -2.837617     0.148276
  C     -2.636081    -3.461335     0.445532
  N     -0.233973    -3.590574     0.498605
  N      3.695653    -1.481176    -0.235717
  O      3.962984     1.462548     0.072803
  N      0.253476     3.540808     0.426763
  N     -3.698949     1.466015    -0.053020
  O     -3.982469    -1.482267    -0.073652
  H     -1.658727    -1.043011    -1.000737
  H      0.973530    -1.010055    -1.134359
  H      4.664313    -4.578573    -0.571139
  H      6.603337    -2.750459    -1.009259
  H      7.062661     2.499172    -0.421463
  H      5.403769     4.437461     0.295075
  H     -4.658108     4.605228    -0.298476
  H     -6.597444     2.848394    -0.786748
  H     -7.093263    -2.427871    -0.454383
  H     -5.377023    -4.436907     0.126915
  H     -1.067863     0.617535     0.977920
  H      1.595255     0.662976     1.104145
  H     -0.180414    -4.478130     0.971131
  C      2.223166    -4.730877     0.734137
  N      2.203435    -5.787603     1.191615
  C      7.107015    -0.121059    -0.911428
  N      8.221050    -0.174451    -1.189167
  C      2.658374     4.944272     0.749450
  H      2.263123     5.450176    -0.138012
  H      2.032264     5.223584     1.599149
  H      3.648831     5.350603     0.931390
  C     -2.129830     4.812335     0.241633
  N     -2.030692     5.958649     0.213008
  C     -7.121820     0.272175    -0.850025
  N     -8.236746     0.359785    -1.115919
  C     -2.692554    -4.826964     1.086158
  H     -2.283122    -5.598387     0.427225
  H     -2.114405    -4.842392     2.014945
  H     -3.707160    -5.112430     1.349072
  H      0.241244     4.519512     0.185828
  H      3.081626    -0.729648     0.032723
  H     -3.082191     0.694513     0.138544
64
id_28_30_maxcontrast_3_NH_O_CCN_CCN_CCN SCF Done: -2078.73600721 A.U.
  C     -1.406681    -2.908659    -0.005968
  C     -0.922840    -1.680722    -0.593019
  C      0.428535    -1.719833    -0.622417
  C      0.867172    -2.976378    -0.057025
  C      2.114664    -3.527579     0.094361
  C      3.409042    -2.946051    -0.147159
  C      4.589339    -3.652908    -0.348517
  C      5.619759    -2.731958    -0.507316
  C      5.073284    -1.460527    -0.384949
  C      5.789832    -0.219746    -0.404094
  C      5.332634     1.046789    -0.202658
  C      6.063466     2.274696    -0.206187
  C      5.190002     3.272993     0.025549
  C      3.889502     2.691371     0.170164
  C      2.701885     3.329405     0.361394
  C      1.381390     2.761841     0.484934
  C      0.910731     1.496805     0.803845
  C     -0.493601     1.546110     0.790491
  C     -0.870784     2.842387     0.459174
  C     -2.143801     3.500441     0.278287
  C     -3.375705     2.940355     0.072365
  C     -4.601420     3.679506    -0.145924
  C     -5.599759     2.806606    -0.358919
  C     -5.063979     1.466680    -0.274433
  C     -5.781788     0.310536    -0.419116
  C     -5.342017    -1.047469    -0.304967
  C     -6.083735    -2.196200    -0.278724
  C     -5.184646    -3.256548    -0.078832
  C     -3.932361    -2.710730    -0.006174
  C     -2.680115    -3.375341     0.207095
  N     -0.285955    -3.641309     0.298373
  N      3.720412    -1.608559    -0.183074
  O      4.005077     1.328799     0.043949
  N      0.283858     3.556451     0.291708
  N     -3.715559     1.604810    -0.008761
  O     -4.013045    -1.349694    -0.145219
  H     -1.557208    -0.902405    -0.982405
  H      1.075790    -0.969997    -1.047652
  H      4.665580    -4.727654    -0.380112
  H      6.662101    -2.942741    -0.683215
  H      7.126202     2.344595    -0.374032
  H      5.388943     4.330715     0.087819
  H     -4.658314     4.756311    -0.138350
  H     -6.636319     3.024819    -0.560468
  H     -7.154997    -2.250273    -0.380570
  H     -5.413166    -4.306590     0.001008
  H     -1.149210     0.736896     1.066107
  H      1.520405     0.654302     1.082357
  H     -0.304063    -4.564146     0.710842
  C      2.138549    -4.883721     0.540937
  N      2.107403    -5.975430     0.901496
  C      7.195452    -0.326327    -0.648569
  N      8.324051    -0.407445    -0.846134
  C      2.771988     4.755906     0.386809
  N      2.790329     5.905592     0.395079
  C     -2.089385     4.926561     0.243213
  N     -1.993175     6.072301     0.205539
  C     -7.179525     0.454923    -0.675282
  N     -8.305513     0.558021    -0.881008
  C     -2.790306    -4.715247     0.682293
  N     -2.837527    -5.799343     1.063842
  H      0.318529     4.535868     0.041236
  H      3.100933    -0.842285     0.023569
  H     -3.088428     0.826310     0.100619
62
id_28_30_maxcontrast_3_NH_O_CCN_CCN_CF SCF Done: -2092.78304210 A.U.
  C     -1.087365    -2.922947    -0.036381
  C     -0.654784    -1.670087    -0.602775
  C      0.697146    -1.654435    -0.618279
  C      1.187665    -2.897218    -0.060664
  C      2.463664    -3.373375     0.120871
  C      3.719541    -2.695666    -0.086255
  C      4.960470    -3.292199    -0.260967
  C      5.911336    -2.279102    -0.392268
  C      5.251792    -1.064013    -0.284583
  C      5.834828     0.248258    -0.315738
  C      5.225730     1.456510    -0.161425
  C      5.796653     2.768623    -0.210035
  C      4.802890     3.660280    -0.034487
  C      3.585937     2.926093     0.129876
  C      2.343404     3.418103     0.292044
  C      1.071677     2.796564     0.468703
  C      0.668986     1.525719     0.850022
  C     -0.734671     1.508044     0.840343
  C     -1.176315     2.768505     0.451077
  C     -2.486133     3.344459     0.257940
  C     -3.673812     2.688640     0.076412
  C     -4.964559     3.312118    -0.121049
  C     -5.886096     2.349043    -0.296970
  C     -5.228390     1.064518    -0.214539
  C     -5.830925    -0.159695    -0.331924
  C     -5.238100    -1.458790    -0.222777
  C     -5.836057    -2.688273    -0.158686
  C     -4.810199    -3.634511     0.002572
  C     -3.631843    -2.939429     0.015432
  C     -2.316675    -3.450729     0.171471
  N      0.064949    -3.619941     0.267317
  N      3.913518    -1.335511    -0.111827
  O      3.870890     1.575830     0.062953
  N     -0.060394     3.530184     0.241415
  N     -3.894193     1.327630     0.019082
  O     -3.877284    -1.598857    -0.121535
  H     -1.313366    -0.908721    -0.986388
  H      1.315994    -0.873234    -1.028409
  H      5.133037    -4.355730    -0.296396
  H      6.971769    -2.395602    -0.547010
  H      6.844982     2.962738    -0.370029
  H      4.865828     4.735624    -0.017927
  H     -5.118757     4.379506    -0.120790
  H     -6.943405     2.470036    -0.471051
  H     -6.896952    -2.868944    -0.212618
  H     -4.903590    -4.703057     0.095289
  H     -1.349998     0.682335     1.157440
  H      1.319384     0.723016     1.152358
  H      0.076911    -4.545185     0.667746
  C      2.553426    -4.724179     0.566520
  N      2.559093    -5.817743     0.925790
  C      7.245977     0.296886    -0.534090
  N      8.380745     0.341368    -0.710294
  F      2.260089     4.774400     0.231509
  C     -2.522114     4.768665     0.185128
  N     -2.490178     5.916805     0.116735
  C     -7.242169    -0.166207    -0.545191
  N     -8.378830    -0.184300    -0.715144
  F     -2.326339    -4.740270     0.595831
  H     -0.061445     4.499966    -0.039112
  H      3.228040    -0.628411     0.094391
  H     -3.189494     0.612230     0.077616
62
id_28_30_maxcontrast_3_NH_O_CCN_CCN_CH SCF Done: -1894.29464765 A.U.
  C     -0.977139    -3.008760     0.030353
  C     -0.620069    -1.719308    -0.517942
  C      0.726820    -1.616596    -0.556530
  C      1.301523    -2.835678    -0.027553
  C      2.605637    -3.238868     0.132488
  C      3.824206    -2.497028    -0.076756
  C      5.090623    -3.036613    -0.256452
  C      5.994500    -1.981930    -0.385792
  C      5.281118    -0.798170    -0.272398
  C      5.809452     0.537263    -0.296244
  C      5.153195     1.719373    -0.135503
  C      5.679140     3.051456    -0.174545
  C      4.650078     3.899652     0.000205
  C      3.450221     3.128162     0.155481
  C      2.194200     3.585888     0.312070
  C      0.960913     2.880432     0.465537
  C      0.623821     1.589676     0.850769
  C     -0.776739     1.486999     0.844122
  C     -1.292421     2.715440     0.446187
  C     -2.630313     3.214948     0.239513
  C     -3.785518     2.499248     0.065996
  C     -5.101893     3.059105    -0.145095
  C     -5.978739     2.051639    -0.304396
  C     -5.264334     0.801129    -0.197192
  C     -5.812152    -0.451243    -0.290804
  C     -5.167150    -1.722090    -0.164224
  C     -5.721677    -2.971039    -0.072127
  C     -4.660908    -3.871275     0.104528
  C     -3.498238    -3.142159     0.095692
  C     -2.171260    -3.618639     0.240955
  N      0.230162    -3.631115     0.298065
  N      3.956616    -1.129457    -0.097553
  O      3.797394     1.789308     0.082753
  N     -0.219798     3.540692     0.240803
  N     -3.943116     1.129027     0.032044
  O     -3.802851    -1.812561    -0.069047
  H     -1.331112    -0.995642    -0.880035
  H      1.289745    -0.791252    -0.961120
  H      5.310904    -4.091178    -0.295004
  H      7.058949    -2.049982    -0.541653
  H      6.720497     3.283500    -0.329272
  H      4.678236     4.977749     0.021217
  H     -5.304771     4.118084    -0.165798
  H     -7.039867     2.121588    -0.482967
  H     -6.775873    -3.189529    -0.116590
  H     -4.721951    -4.941415     0.217529
  H     -1.342893     0.629007     1.167287
  H      1.320010     0.830494     1.164375
  H      0.323731    -4.546019     0.710811
  C      2.771662    -4.588998     0.559386
  N      2.830392    -5.685343     0.905713
  C      7.218453     0.642767    -0.510577
  N      8.350971     0.733393    -0.683621
  H      2.118940     4.667735     0.292453
  C     -2.738145     4.634176     0.143510
  N     -2.755310     5.781616     0.055332
  C     -7.222721    -0.519820    -0.500179
  N     -8.358138    -0.587454    -0.666482
  H     -2.135576    -4.654946     0.559641
  H     -0.294345     4.489640    -0.093746
  H      3.238768    -0.452511     0.101535
  H     -3.209049     0.446352     0.116690
66
id_28_30_maxcontrast_3_NH_O_CCN_CCN_CNHH SCF Done: -2004.99001594 A.U.
  C     -1.323071    -2.913390     0.059305
  C     -0.884017    -1.782941    -0.712386
  C      0.471998    -1.759981    -0.729692
  C      0.963271    -2.886913     0.030635
  C      2.233158    -3.359027     0.276971
  C      3.505144    -2.774305    -0.084400
  C      4.686921    -3.454507    -0.331244
  C      5.682478    -2.508761    -0.591713
  C      5.108400    -1.252167    -0.486462
  C      5.779786     0.017106    -0.550170
  C      5.278408     1.258330    -0.297764
  C      5.971076     2.508757    -0.220993
  C      5.074194     3.452805     0.122916
  C      3.790523     2.828693     0.232480
  C      2.591770     3.427075     0.438007
  C      1.312331     2.769534     0.553738
  C      0.894490     1.488604     0.891431
  C     -0.510770     1.465192     0.847620
  C     -0.946553     2.734262     0.484963
  C     -2.239306     3.349342     0.294436
  C     -3.461451     2.763577     0.104191
  C     -4.706631     3.473234    -0.092420
  C     -5.687576     2.576844    -0.292828
  C     -5.116195     1.250906    -0.229239
  C     -5.800326     0.077166    -0.402333
  C     -5.302163    -1.264647    -0.336842
  C     -5.973104    -2.450417    -0.458005
  C     -5.024983    -3.471245    -0.265298
  C     -3.819742    -2.864195    -0.042743
  C     -2.554844    -3.471630     0.256944
  N     -0.156849    -3.541705     0.482277
  N      3.774507    -1.431931    -0.195200
  O      3.950846     1.473724    -0.012673
  N      0.177394     3.500535     0.326383
  N     -3.770544     1.419663     0.027128
  O     -3.978526    -1.501852    -0.086792
  H     -1.543898    -1.109623    -1.236019
  H      1.094296    -1.058515    -1.261626
  H      4.792765    -4.527374    -0.324964
  H      6.719350    -2.697490    -0.818547
  H      7.030322     2.621108    -0.387094
  H      5.243447     4.500507     0.305322
  H     -4.790498     4.548301    -0.078696
  H     -6.732228     2.769793    -0.477502
  H     -7.025895    -2.554729    -0.662019
  H     -5.183298    -4.535254    -0.312376
  H     -1.130163     0.624239     1.114330
  H      1.537987     0.679308     1.192562
  H     -0.114114    -4.260378     1.187029
  C      2.281509    -4.618062     0.936782
  N      2.225326    -5.635129     1.476253
  C      7.174199    -0.030727    -0.855070
  N      8.296195    -0.063405    -1.103174
  N      2.612907     4.839399     0.498092
  H      2.754371     5.332814    -0.370186
  H      1.923604     5.270078     1.093790
  C     -2.211085     4.776253     0.244866
  N     -2.111230     5.921757     0.195649
  C     -7.199109     0.178688    -0.664517
  N     -8.327077     0.245650    -0.876477
  N     -2.663640    -4.775855     0.716768
  H     -1.861554    -5.379835     0.664296
  H     -3.326330    -4.982363     1.445608
  H      0.175337     4.449970    -0.012589
  H      3.144171    -0.675720     0.016293
  H     -3.117539     0.656633     0.097216
66
id_28_30_maxcontrast_3_NH_O_CCN_CCN_CNOO SCF Done: -2303.27067880 A.U.
  C     -1.789564    -2.787515    -0.147874
  C     -1.106370    -1.766281    -0.928811
  C      0.222399    -1.923203    -0.767478
  C      0.446726    -3.040457     0.128364
  C      1.592171    -3.659123     0.546544
  C      2.964398    -3.300131     0.293182
  C      4.054837    -4.158763     0.344902
  C      5.194207    -3.424898     0.022077
  C      4.800392    -2.112512    -0.199845
  C      5.652692    -0.997147    -0.501149
  C      5.359278     0.330647    -0.529883
  C      6.228020     1.428638    -0.809865
  C      5.513344     2.562567    -0.704469
  C      4.166172     2.202754    -0.351404
  C      3.078727     2.976249    -0.076964
  C      1.762768     2.558427     0.346674
  C      1.231425     1.290268     0.554566
  C     -0.139231     1.429931     0.828929
  C     -0.432111     2.785643     0.797648
  C     -1.642402     3.559305     1.002327
  C     -2.926828     3.188517     0.723560
  C     -4.082427     4.065356     0.777928
  C     -5.137739     3.415388     0.265643
  C     -4.722038     2.075609    -0.099058
  C     -5.514198     1.124570    -0.674564
  C     -5.211164    -0.257336    -0.937501
  C     -5.968742    -1.211332    -1.552237
  C     -5.286636    -2.435415    -1.390574
  C     -4.149079    -2.172135    -0.691523
  C     -3.140168    -3.032264    -0.113808
  N     -0.809554    -3.492452     0.480017
  N      3.437285    -2.055973    -0.044394
  O      4.104116     0.829922    -0.255302
  N      0.727511     3.441023     0.507984
  N     -3.384771     1.981722     0.236328
  O     -4.079292    -0.819462    -0.424517
  H     -1.606967    -1.053933    -1.564222
  H      0.992773    -1.357802    -1.265866
  H      4.001837    -5.209206     0.580929
  H      6.207839    -3.786316    -0.038867
  H      7.273617     1.326944    -1.052420
  H      5.857582     3.568970    -0.853038
  H     -4.045141     5.078700     1.144823
  H     -6.141504     3.786122     0.131607
  H     -6.918405    -1.045849    -2.033753
  H     -5.605662    -3.409537    -1.714839
  H     -0.818319     0.633703     1.087788
  H      1.788781     0.373260     0.547881
  H     -1.030281    -4.291606     1.062570
  C      1.419462    -4.857757     1.306724
  N      1.254032    -5.820097     1.912903
  C      7.016240    -1.327213    -0.780925
  N      8.111413    -1.591804    -1.004200
  N      3.289598     4.421828    -0.253259
  O      4.028690     4.802760    -1.137284
  O      2.693721     5.172872     0.501772
  C     -1.445535     4.910621     1.416487
  N     -1.248547     5.997970     1.736456
  C     -6.840657     1.518190    -1.026286
  N     -7.907141     1.826680    -1.323785
  N     -3.620279    -4.249866     0.514119
  O     -2.835538    -4.893644     1.208727
  O     -4.768318    -4.592103     0.320186
  H      0.848502     4.444594     0.527033
  H      2.907758    -1.201785    -0.079400
  H     -2.816480     1.172564     0.047912
64
id_28_30_maxcontrast_3_NH_O_CCN_CCN_COH SCF Done: -2044.73685219 A.U.
  C     -1.197089    -2.922710    -0.095748
  C     -0.749779    -1.688525    -0.678701
  C      0.606177    -1.675201    -0.682322
  C      1.087528    -2.899832    -0.087578
  C      2.353776    -3.381265     0.151765
  C      3.630047    -2.734771    -0.024376
  C      4.861984    -3.367625    -0.116500
  C      5.843724    -2.385061    -0.247755
  C      5.212578    -1.150531    -0.221887
  C      5.836842     0.141453    -0.270455
  C      5.265016     1.375209    -0.161127
  C      5.895703     2.657595    -0.187619
  C      4.932499     3.591209    -0.050110
  C      3.675399     2.920443     0.059941
  C      2.438377     3.462898     0.155445
  C      1.179372     2.812467     0.359493
  C      0.790039     1.539835     0.756729
  C     -0.612446     1.515945     0.785299
  C     -1.068721     2.777222     0.409104
  C     -2.381002     3.363015     0.274298
  C     -3.587848     2.729487     0.144525
  C     -4.871027     3.384636     0.017939
  C     -5.822031     2.445879    -0.129477
  C     -5.191233     1.146445    -0.102857
  C     -5.831082    -0.057758    -0.236419
  C     -5.276211    -1.376663    -0.209248
  C     -5.916389    -2.587543    -0.230476
  C     -4.922664    -3.574123    -0.140682
  C     -3.719701    -2.923363    -0.080979
  C     -2.423366    -3.496498     0.052365
  N     -0.041986    -3.631576     0.218270
  N      3.860705    -1.381695    -0.098628
  O      3.912291     1.553736     0.005221
  N      0.037719     3.537555     0.162435
  N     -3.842281     1.373957     0.078508
  O     -3.923139    -1.567199    -0.120805
  H     -1.399514    -0.940528    -1.103270
  H      1.229344    -0.907040    -1.110590
  H      5.008333    -4.435481    -0.096036
  H      6.906914    -2.533475    -0.345532
  H      6.958655     2.806244    -0.286711
  H      5.077035     4.658803     0.008617
  H     -5.000026     4.455020     0.041448
  H     -6.882982     2.593595    -0.252966
  H     -6.982888    -2.727331    -0.293756
  H     -5.046334    -4.642859    -0.117262
  H     -1.217042     0.685727     1.111746
  H      1.451259     0.739684     1.041585
  H     -0.023879    -4.389789     0.884036
  C      2.400358    -4.720824     0.635134
  N      2.357691    -5.803103     1.026249
  C      7.254905     0.140253    -0.438233
  N      8.396415     0.147894    -0.574088
  O      2.294773     4.826711     0.058638
  H      2.977746     5.195482    -0.507561
  C     -2.403898     4.788650     0.210261
  N     -2.364627     5.936730     0.144661
  C     -7.248533    -0.015557    -0.400485
  N     -8.390219     0.005857    -0.532547
  O     -2.489978    -4.820633     0.407029
  H     -1.819577    -5.311541    -0.082964
  H      0.040393     4.512133    -0.101360
  H      3.181912    -0.648974     0.023350
  H     -3.152671     0.641322     0.096949
64
id_28_30_maxcontrast_3_NH_O_CCN_CF_CNHH SCF Done: -2019.02791266 A.U.
  C     -1.300234    -2.999137    -0.060793
  C     -0.845412    -1.800715    -0.711821
  C      0.509739    -1.771938    -0.687013
  C      0.986621    -2.957859    -0.011634
  C      2.251459    -3.429892     0.261516
  C      3.531433    -2.807682     0.010563
  C      4.752313    -3.454403    -0.114384
  C      5.737804    -2.484618    -0.323218
  C      5.113842    -1.249430    -0.312919
  C      5.736626     0.025421    -0.418174
  C      5.247323     1.274663    -0.308846
  C      5.947881     2.520622    -0.370545
  C      5.049099     3.503271    -0.176748
  C      3.756213     2.900504    -0.003450
  C      2.563464     3.518872     0.160108
  C      1.289022     2.870113     0.360085
  C      0.891655     1.590803     0.723922
  C     -0.516418     1.569685     0.775584
  C     -0.972514     2.838014     0.443870
  C     -2.280931     3.445982     0.342861
  C     -3.490692     2.820031     0.195124
  C     -4.778300     3.471214     0.080430
  C     -5.724166     2.534470    -0.112523
  C     -5.086334     1.239849    -0.123635
  C     -5.715197     0.061065    -0.322367
  C     -5.243431    -1.278493    -0.351899
  C     -5.946016    -2.436698    -0.538898
  C     -5.014887    -3.486317    -0.429651
  C     -3.793327    -2.918387    -0.185963
  C     -2.537356    -3.564291     0.066520
  N     -0.142665    -3.663142     0.332052
  N      3.766084    -1.461937    -0.120145
  O      3.905850     1.527824    -0.077902
  N      0.140119     3.600975     0.205438
  N     -3.732215     1.468602     0.093115
  O     -3.922856    -1.554322    -0.139143
  H     -1.492729    -1.081663    -1.187300
  H      1.136115    -1.017698    -1.134782
  H      4.889945    -4.522561    -0.065477
  H      6.794276    -2.640628    -0.462353
  H      7.009672     2.606309    -0.533077
  H      5.208951     4.566949    -0.140985
  H     -4.912833     4.539695     0.138696
  H     -6.783390     2.679929    -0.245442
  H     -7.003310    -2.501456    -0.730723
  H     -5.194165    -4.542069    -0.541964
  H     -1.118427     0.734011     1.094862
  H      1.553993     0.783066     0.983127
  H     -0.118159    -4.428050     0.987471
  C      2.288531    -4.728900     0.839762
  N      2.225938    -5.779923     1.308621
  F      7.072302    -0.051087    -0.632427
  N      2.605852     4.945066     0.097172
  H      2.396373     5.331844    -0.814084
  H      2.060233     5.403424     0.814271
  C     -2.289043     4.870254     0.328481
  N     -2.226719     6.020065     0.300874
  F     -7.054077     0.125847    -0.524842
  N     -2.665568    -4.906912     0.408798
  H     -1.853903    -5.495568     0.326593
  H     -3.297299    -5.149247     1.155327
  H      0.115192     4.562461    -0.094562
  H      3.098880    -0.718757     0.008383
  H     -3.025771     0.753173     0.066230
64
id_28_30_maxcontrast_3_NH_O_CCN_CH_CNHH SCF Done: -1820.54353366 A.U.
  C     -1.323970    -2.972218    -0.087863
  C     -0.860703    -1.778211    -0.739110
  C      0.495600    -1.762358    -0.720214
  C      0.964052    -2.953224    -0.049447
  C      2.225865    -3.440182     0.215168
  C      3.511630    -2.831926    -0.036435
  C      4.724139    -3.494485    -0.166846
  C      5.717029    -2.533555    -0.375645
  C      5.115142    -1.284187    -0.358823
  C      5.764116    -0.020669    -0.459453
  C      5.268278     1.225374    -0.341991
  C      5.967167     2.477003    -0.393829
  C      5.077739     3.466178    -0.197752
  C      3.782298     2.866689    -0.030907
  C      2.593613     3.493026     0.134081
  C      1.314325     2.853333     0.329752
  C      0.907208     1.575997     0.690569
  C     -0.500522     1.564079     0.737779
  C     -0.947625     2.835856     0.406591
  C     -2.250977     3.453141     0.301709
  C     -3.468329     2.841874     0.155585
  C     -4.745527     3.514978     0.039525
  C     -5.701665     2.588695    -0.145742
  C     -5.090465     1.277955    -0.152939
  C     -5.749813     0.110415    -0.344330
  C     -5.270878    -1.224118    -0.364760
  C     -5.968759    -2.391627    -0.539783
  C     -5.043748    -3.443803    -0.432152
  C     -3.818894    -2.875843    -0.200366
  C     -2.565876    -3.527670     0.044053
  N     -0.170794    -3.647799     0.299106
  N      3.765631    -1.489227    -0.163331
  O      3.926902     1.497058    -0.112936
  N      0.170911     3.592351     0.173449
  N     -3.734479     1.495084     0.056833
  O     -3.946588    -1.512646    -0.160943
  H     -1.503922    -1.052728    -1.210488
  H      1.127858    -1.013925    -1.169492
  H      4.847596    -4.564579    -0.121048
  H      6.772008    -2.708229    -0.517293
  H      7.030817     2.563783    -0.552816
  H      5.242171     4.528929    -0.155522
  H     -4.861561     4.585906     0.091857
  H     -6.759782     2.754378    -0.277236
  H     -7.028191    -2.463004    -0.724836
  H     -5.224874    -4.499985    -0.537221
  H     -1.109054     0.730411     1.049480
  H      1.563585     0.762701     0.947397
  H     -0.150796    -4.411609     0.955765
  C      2.250264    -4.742242     0.787343
  N      2.178601    -5.794717     1.252025
  H      6.832494    -0.072639    -0.627550
  N      2.644698     4.919525     0.076749
  H      2.444456     5.309881    -0.835095
  H      2.093025     5.377335     0.789577
  C     -2.244602     4.878022     0.283305
  N     -2.170613     6.027044     0.252767
  H     -6.817835     0.194816    -0.497623
  N     -2.698865    -4.871456     0.385489
  H     -1.888170    -5.461035     0.300012
  H     -3.321268    -5.108017     1.141692
  H      0.153112     4.553573    -0.127631
  H      3.107936    -0.737764    -0.035068
  H     -3.044428     0.763074     0.050124
68
id_28_30_maxcontrast_3_NH_O_CCN_CNHH_CNHH SCF Done: -1931.22999314 A.U.
  C     -1.327552    -2.907440    -0.087701
  C     -0.873689    -1.758974    -0.825670
  C      0.481545    -1.733610    -0.811654
  C      0.960354    -2.869995    -0.056220
  C      2.220546    -3.323340     0.261138
  C      3.516669    -2.740339    -0.011131
  C      4.720899    -3.425739    -0.033228
  C      5.739587    -2.497754    -0.270457
  C      5.154744    -1.248386    -0.388521
  C      5.838415     0.002930    -0.583961
  C      5.304267     1.240697    -0.439159
  C      5.929294     2.524159    -0.539640
  C      5.026970     3.465376    -0.207210
  C      3.782445     2.805214     0.071611
  C      2.587957     3.390551     0.328838
  C      1.319958     2.726414     0.527620
  C      0.913619     1.431041     0.815986
  C     -0.498222     1.413441     0.849135
  C     -0.946085     2.698642     0.582082
  C     -2.242062     3.329183     0.443626
  C     -3.465646     2.753559     0.200219
  C     -4.682262     3.486032    -0.070132
  C     -5.654303     2.609089    -0.378759
  C     -5.127011     1.269139    -0.285488
  C     -5.822402     0.113445    -0.479282
  C     -5.312083    -1.222283    -0.377496
  C     -6.004503    -2.402442    -0.387830
  C     -5.056779    -3.431857    -0.241805
  C     -3.830301    -2.834303    -0.142060
  C     -2.561699    -3.454360     0.114073
  N     -0.169015    -3.550567     0.335923
  N      3.793981    -1.416277    -0.239555
  O      3.977142     1.446788    -0.054941
  N      0.174406     3.468605     0.407233
  N     -3.787459     1.423291     0.087871
  O     -3.972955    -1.474719    -0.231583
  H     -1.523893    -1.065191    -1.334207
  H      1.108870    -1.008516    -1.303916
  H      4.827689    -4.487873     0.117579
  H      6.798225    -2.692151    -0.308831
  H      6.955744     2.698669    -0.821868
  H      5.150182     4.532906    -0.157442
  H     -4.748477     4.562069    -0.052068
  H     -6.662344     2.861502    -0.666014
  H     -7.074357    -2.492227    -0.460601
  H     -5.230159    -4.494217    -0.224097
  H     -1.108104     0.559536     1.097120
  H      1.569094     0.603964     1.030353
  H     -0.143767    -4.252095     1.058749
  C      2.239085    -4.574234     0.939568
  N      2.161131    -5.585198     1.487792
  N      7.209228    -0.143745    -0.859807
  H      7.393561    -0.773758    -1.628429
  H      7.712838     0.721194    -0.972315
  N      2.610723     4.822745     0.322244
  H      2.296135     5.238889    -0.545728
  H      2.121436     5.236699     1.104746
  C     -2.212650     4.753086     0.448968
  N     -2.121474     5.901920     0.442655
  N     -7.211565     0.133673    -0.730465
  H     -7.647624     1.029963    -0.587115
  H     -7.466488    -0.251833    -1.630682
  N     -2.677156    -4.767673     0.569248
  H     -1.862903    -5.355554     0.507254
  H     -3.260719    -4.936615     1.373556
  H      0.156558     4.444370     0.158592
  H      3.150378    -0.642913    -0.181670
  H     -3.139609     0.657544     0.164485
64
id_28_30_maxcontrast_3_NH_O_CCN_CNOO_CF SCF Done: -2317.30906941 A.U.
  C      1.138767    -2.827653    -0.113240
  C      0.706995    -1.665527     0.625797
  C     -0.642864    -1.676244     0.684825
  C     -1.133228    -2.852040    -0.006390
  C     -2.405761    -3.333508    -0.183853
  C     -3.660511    -2.703467     0.158422
  C     -4.854824    -3.341282     0.450378
  C     -5.825791    -2.363820     0.670587
  C     -5.226385    -1.123306     0.492468
  C     -5.825977     0.180957     0.464787
  C     -5.271479     1.376574     0.135168
  C     -5.826332     2.701499     0.080045
  C     -4.835600     3.551295    -0.242559
  C     -3.632445     2.791476    -0.387261
  C     -2.396261     3.264424    -0.625453
  C     -1.112372     2.646138    -0.733567
  C     -0.675426     1.361665    -1.015459
  C      0.727528     1.369427    -0.944691
  C      1.132739     2.657740    -0.616004
  C      2.416064     3.269703    -0.357222
  C      3.609916     2.667198    -0.072172
  C      4.836484     3.357972     0.259423
  C      5.784369     2.453075     0.548786
  C      5.216559     1.125622     0.383318
  C      5.844408    -0.086421     0.475375
  C      5.312781    -1.383506     0.159421
  C      5.895414    -2.596320    -0.093755
  C      4.855480    -3.505288    -0.358380
  C      3.684774    -2.813017    -0.249018
  C      2.363061    -3.302140    -0.436498
  N     -0.014010    -3.502228    -0.466158
  N     -3.897711    -1.352385     0.200378
  O     -3.925921     1.459214    -0.173839
  N     -0.002588     3.412529    -0.509233
  N      3.900529     1.320617     0.007996
  O      3.942659    -1.506566     0.064964
  H      1.368783    -0.944866     1.077638
  H     -1.266620    -0.963924     1.200439
  H     -4.986314    -4.409686     0.509288
  H     -6.852750    -2.527454     0.943204
  H     -6.860713     2.931564     0.259372
  H     -4.893425     4.619729    -0.367485
  H      4.934155     4.431930     0.271617
  H      6.797503     2.643756     0.851426
  H      6.950938    -2.790501    -0.106155
  H      4.942568    -4.550361    -0.601949
  H      1.366385     0.531429    -1.168456
  H     -1.298990     0.526815    -1.286858
  H     -0.025783    -4.376366    -0.968312
  C     -2.496899    -4.631234    -0.764870
  N     -2.504380    -5.681413    -1.236527
  N     -7.251309     0.228635     0.826199
  O     -7.615379    -0.463094     1.754383
  O     -7.985131     0.956776     0.182860
  F     -2.322858     4.621648    -0.701779
  C      2.401287     4.696917    -0.308710
  N      2.325198     5.844043    -0.268454
  N      7.254238    -0.064956     0.872356
  O      7.600884     0.739300     1.717191
  O      8.005021    -0.860224     0.340204
  F      2.365641    -4.520806    -1.035522
  H     -0.029241     4.396484    -0.284656
  H     -3.263211    -0.627759    -0.092751
  H      3.258026     0.563036    -0.150843
68
id_28_30_maxcontrast_3_NH_O_CCN_CNOO_CNHH SCF Done: -2229.52410940 A.U.
  C      1.634522    -2.910032    -0.351570
  C      1.379819    -2.218898     0.887626
  C      0.053959    -2.249009     1.142534
  C     -0.608596    -2.946147     0.056349
  C     -1.944414    -3.102750    -0.197359
  C     -2.996622    -2.540794     0.653360
  C     -3.322370    -2.712736     1.981273
  C     -4.422186    -1.871989     2.267607
  C     -4.748409    -1.200437     1.109371
  C     -5.741644    -0.189172     0.778386
  C     -5.450955     0.909017     0.022791
  C     -6.237534     1.956827    -0.579849
  C     -5.385611     2.781175    -1.223322
  C     -4.052073     2.301501    -1.028764
  C     -2.852270     2.852408    -1.334659
  C     -1.565960     2.285094    -0.981264
  C     -1.104771     1.006187    -0.710122
  C      0.256578     1.106623    -0.378358
  C      0.613477     2.448272    -0.442055
  C      1.809955     3.179033    -0.082376
  C      3.053952     2.717959     0.244479
  C      4.132650     3.542299     0.746995
  C      5.196216     2.767810     1.001318
  C      4.868909     1.399489     0.625409
  C      5.707342     0.318674     0.576303
  C      5.427826    -0.987328     0.028683
  C      6.209154    -2.034853    -0.370701
  C      5.331236    -3.046759    -0.822540
  C      4.064334    -2.574567    -0.674908
  C      2.798307    -3.188223    -0.995473
  N      0.391286    -3.394350    -0.773782
  N     -3.874976    -1.629292     0.139718
  O     -4.139050     1.134426    -0.293515
  N     -0.503367     3.135485    -0.833210
  N      3.550597     1.426632     0.207421
  O      4.106854    -1.305754    -0.160319
  H      2.148525    -1.782186     1.505663
  H     -0.465987    -1.824958     1.986040
  H     -2.836760    -3.396249     2.659434
  H     -4.943750    -1.778967     3.204317
  H     -7.306610     2.020154    -0.506538
  H     -5.660890     3.659844    -1.786220
  H      4.051685     4.607111     0.897756
  H      6.145317     3.072368     1.401444
  H      7.281767    -2.060729    -0.347963
  H      5.593697    -4.025823    -1.187102
  H      0.883573     0.285441    -0.074675
  H     -1.694020     0.105716    -0.726507
  H      0.193866    -3.656459    -1.727893
  C     -2.291931    -3.733299    -1.419919
  N     -2.500300    -4.228171    -2.441208
  N     -7.090241    -0.364481     1.276303
  O     -7.273091    -1.235439     2.105497
  O     -7.974969     0.374516     0.863000
  N     -2.770157     4.132053    -1.901880
  H     -3.644320     4.625936    -1.992028
  H     -2.228816     4.175003    -2.755808
  C      1.642935     4.598345    -0.033530
  N      1.451344     5.732542    -0.030050
  N      7.070855     0.514368     1.062849
  O      7.248297     1.251916     2.015645
  O      7.964607    -0.084746     0.493394
  N      2.869281    -4.155207    -1.982694
  H      2.094937    -4.786868    -2.096591
  H      3.406393    -3.961051    -2.811863
  H     -0.597371     4.141216    -0.865196
  H     -3.863883    -1.295957    -0.809520
  H      3.086256     0.627716    -0.194915
66
id_28_30_maxcontrast_3_NH_O_CCN_COH_CNHH SCF Done: -1970.97846858 A.U.
  C     -1.313558    -2.957178    -0.145105
  C     -0.850936    -1.752577    -0.775524
  C      0.504615    -1.724265    -0.730554
  C      0.972632    -2.914383    -0.057339
  C      2.228738    -3.383975     0.261458
  C      3.525114    -2.774033     0.072904
  C      4.745500    -3.430334     0.123951
  C      5.754896    -2.481005    -0.067979
  C      5.147167    -1.247540    -0.234014
  C      5.802559     0.010851    -0.431057
  C      5.278805     1.253182    -0.369996
  C      5.946671     2.509078    -0.516719
  C      5.044652     3.483920    -0.300929
  C      3.773707     2.865040    -0.039433
  C      2.579034     3.473199     0.150104
  C      1.313446     2.818886     0.387282
  C      0.922576     1.536159     0.747836
  C     -0.486084     1.512305     0.815136
  C     -0.948511     2.781571     0.497590
  C     -2.254815     3.393949     0.398464
  C     -3.474863     2.786894     0.234420
  C     -4.734950     3.476489     0.070786
  C     -5.701450     2.566115    -0.148041
  C     -5.113853     1.249039    -0.116577
  C     -5.787633     0.083362    -0.296070
  C     -5.285565    -1.250448    -0.338995
  C     -5.980389    -2.416774    -0.510586
  C     -5.036738    -3.457174    -0.452920
  C     -3.812402    -2.879191    -0.247079
  C     -2.551103    -3.523681    -0.023406
  N     -0.161383    -3.629599     0.250299
  N      3.785389    -1.445375    -0.152758
  O      3.944050     1.495660    -0.072631
  N      0.161418     3.548021     0.253904
  N     -3.756055     1.444214     0.137348
  O     -3.952560    -1.517300    -0.183744
  H     -1.491693    -1.024377    -1.246420
  H      1.132828    -0.959383    -1.156537
  H      4.869518    -4.488049     0.290816
  H      6.817808    -2.659279    -0.042663
  H      6.995906     2.601271    -0.742974
  H      5.184887     4.550761    -0.310603
  H     -4.835320     4.549879     0.095589
  H     -6.739812     2.767972    -0.357271
  H     -7.043216    -2.484471    -0.663702
  H     -5.209108    -4.513508    -0.570825
  H     -1.084314     0.671366     1.127798
  H      1.589982     0.726830     0.989522
  H     -0.149559    -4.385992     0.916226
  C      2.237995    -4.678443     0.851686
  N      2.153564    -5.725211     1.326757
  O      7.160424    -0.044158    -0.643674
  H      7.343632    -0.786114    -1.228237
  N      2.605821     4.900280     0.054302
  H      2.310525     5.263462    -0.843251
  H      2.112232     5.367142     0.803440
  C     -2.250838     4.818247     0.384438
  N     -2.181677     5.968009     0.357831
  O     -7.149974     0.111413    -0.511571
  H     -7.563217     0.684837     0.138673
  N     -2.670380    -4.871080     0.303117
  H     -1.856514    -5.454606     0.208018
  H     -3.300279    -5.127856     1.046123
  H      0.132187     4.512199    -0.036136
  H      3.120549    -0.688704    -0.156585
  H     -3.075942     0.703182     0.153966
64
id_28_30_maxcontrast_3_NH_O_CF_CCN_CNHH SCF Done: -2019.02799454 A.U.
  C     -1.559558    -2.862104    -0.017577
  C     -1.091892    -1.662391    -0.666944
  C      0.262197    -1.660726    -0.683120
  C      0.730903    -2.869202    -0.045944
  C      1.964619    -3.371937     0.195499
  C      3.291480    -2.885438     0.009003
  C      4.436301    -3.669968    -0.031279
  C      5.529571    -2.821153    -0.206518
  C      5.053272    -1.519077    -0.255392
  C      5.831386    -0.314237    -0.343835
  C      5.410326     0.976101    -0.212307
  C      6.177712     2.183018    -0.207310
  C      5.327934     3.207084     0.012236
  C      4.007265     2.672435     0.126424
  C      2.836473     3.341307     0.273694
  C      1.538973     2.741166     0.447873
  C      1.101762     1.495328     0.885303
  C     -0.301790     1.495673     0.870468
  C     -0.716060     2.745404     0.424028
  C     -1.982795     3.359205     0.198622
  C     -3.238954     2.879391     0.066188
  C     -4.411504     3.695927    -0.135738
  C     -5.481850     2.888656    -0.251350
  C     -5.041726     1.517338    -0.136772
  C     -5.839491     0.403928    -0.236362
  C     -5.445196    -0.971847    -0.170722
  C     -6.201622    -2.109342    -0.228487
  C     -5.312351    -3.194963    -0.116601
  C     -4.052163    -2.675204     0.000833
  C     -2.811466    -3.365724     0.186984
  N     -0.409845    -3.579770     0.301105
  N      3.683687    -1.575125    -0.134033
  O      4.090378     1.295365    -0.009347
  N      0.415101     3.480260     0.188902
  N     -3.681771     1.559902     0.068868
  O     -4.122824    -1.302893    -0.028005
  H     -1.738478    -0.923088    -1.111650
  H      0.891432    -0.910945    -1.135801
  H      4.446922    -4.743223     0.054700
  H      6.568051    -3.101003    -0.280046
  H      7.247691     2.217231    -0.334381
  H      5.556424     4.254740     0.112433
  H     -4.388391     4.772013    -0.180145
  H     -6.509136     3.173752    -0.412823
  H     -7.272417    -2.140098    -0.344399
  H     -5.542914    -4.245975    -0.145060
  H     -0.937001     0.687922     1.194365
  H      1.738674     0.698048     1.230044
  H     -0.379995    -4.301495     1.000724
  F      1.953266    -4.639090     0.713444
  C      7.234177    -0.488115    -0.542044
  N      8.364865    -0.622234    -0.701610
  N      2.919140     4.751617     0.222329
  H      3.074910     5.164734    -0.684625
  H      2.243452     5.252432     0.777219
  F     -1.867762     4.713780     0.045616
  C     -7.233184     0.623424    -0.432443
  N     -8.360633     0.790599    -0.589106
  N     -2.978582    -4.711292     0.555184
  H     -2.193340    -5.317397     0.382289
  H     -3.443177    -4.888182     1.433534
  H      0.407678     4.402181    -0.213482
  H      3.093883    -0.760162    -0.088665
  H     -3.114484     0.735083     0.173095
64
id_28_30_maxcontrast_3_NH_O_CF_CCN_CNOO SCF Done: -2317.32159509 A.U.
  C     -2.160567    -2.596264    -0.033209
  C     -1.516781    -1.534092    -0.788810
  C     -0.178427    -1.723554    -0.748796
  C      0.081942    -2.910015     0.028279
  C      1.205425    -3.615488     0.301945
  C      2.591854    -3.400524     0.054514
  C      3.555769    -4.401494     0.045203
  C      4.784545    -3.803331    -0.212722
  C      4.572146    -2.434907    -0.334222
  C      5.582246    -1.430397    -0.510048
  C      5.476402    -0.078252    -0.398535
  C      6.496226     0.913129    -0.501974
  C      5.931741     2.115328    -0.279163
  C      4.529248     1.905634    -0.047543
  C      3.507009     2.767681     0.228177
  C      2.130854     2.423783     0.498584
  C      1.531031     1.199795     0.789184
  C      0.144087     1.399402     0.865752
  C     -0.090652     2.747762     0.626055
  C     -1.252485     3.582487     0.569661
  C     -2.563243     3.352052     0.347863
  C     -3.548761     4.403358     0.213230
  C     -4.724126     3.848092    -0.121153
  C     -4.555430     2.412224    -0.197344
  C     -5.532934     1.515336    -0.537244
  C     -5.452287     0.082487    -0.594514
  C     -6.404033    -0.833583    -0.932850
  C     -5.831241    -2.108261    -0.741300
  C     -4.557115    -1.915875    -0.296467
  C     -3.516165    -2.820508     0.133801
  N     -1.155003    -3.368723     0.446941
  N      3.227618    -2.205280    -0.183088
  O      4.286659     0.551920    -0.117580
  N      1.117944     3.337634     0.406778
  N     -3.237038     2.156965     0.112967
  O     -4.307194    -0.559618    -0.213304
  H     -2.046212    -0.761040    -1.320120
  H      0.564522    -1.122040    -1.248031
  H      3.356227    -5.447270     0.206379
  H      5.743673    -4.289032    -0.290064
  H      7.531637     0.698934    -0.713191
  H      6.412247     3.074933    -0.279270
  H     -3.324961     5.448525     0.345944
  H     -5.659266     4.348682    -0.314974
  H     -7.403576    -0.605829    -1.264438
  H     -6.299370    -3.063233    -0.889489
  H     -0.591871     0.653636     1.115454
  H      2.054903     0.280524     0.981681
  H     -1.347554    -4.211462     0.972038
  F      0.985083    -4.804937     0.906254
  C      6.897003    -1.921410    -0.784641
  N      7.953807    -2.314289    -1.004307
  N      3.847851     4.196204     0.209456
  O      4.809564     4.567821    -0.432967
  O      3.129174     4.955332     0.840632
  F     -0.917625     4.902923     0.663143
  C     -6.812600     2.053411    -0.862415
  N     -7.846729     2.478634    -1.131553
  N     -3.946139    -4.053397     0.738600
  O     -3.100644    -4.780597     1.271313
  O     -5.125742    -4.349678     0.701395
  H      1.255960     4.335050     0.354246
  H      2.805849    -1.290472    -0.198267
  H     -2.854115     1.228517     0.175253
64
id_28_30_maxcontrast_3_NH_O_CF_COH_CNHH SCF Done: -1985.01243552 A.U.
  C     -1.604597    -2.874598    -0.175712
  C     -1.083389    -1.639137    -0.704071
  C      0.267564    -1.660573    -0.643146
  C      0.683427    -2.915854    -0.058385
  C      1.889503    -3.426361     0.279311
  C      3.232153    -2.941074     0.230386
  C      4.366007    -3.701923     0.476400
  C      5.479585    -2.866622     0.335214
  C      5.021278    -1.600736     0.006393
  C      5.815789    -0.433526    -0.242176
  C      5.410730     0.851542    -0.317381
  C      6.183047     2.030346    -0.562362
  C      5.356928     3.090504    -0.479049
  C      4.035698     2.604150    -0.190296
  C      2.887791     3.308983    -0.054735
  C      1.594258     2.749236     0.255100
  C      1.163684     1.506924     0.705960
  C     -0.238231     1.546792     0.828213
  C     -0.655585     2.814892     0.452610
  C     -1.927707     3.458196     0.373232
  C     -3.185946     2.979679     0.278387
  C     -4.385207     3.787825     0.247663
  C     -5.450372     2.976378     0.121624
  C     -4.988656     1.607581     0.052295
  C     -5.783284     0.525051    -0.147122
  C     -5.410126    -0.845076    -0.286509
  C     -6.192996    -1.933274    -0.566274
  C     -5.344034    -3.059420    -0.546110
  C     -4.084234    -2.608762    -0.266451
  C     -2.874489    -3.359139    -0.084752
  N     -0.483925    -3.643570     0.147795
  N      3.646364    -1.662939    -0.054182
  O      4.093816     1.228987    -0.094960
  N      0.470530     3.521947     0.118270
  N     -3.607027     1.658689     0.172040
  O     -4.113624    -1.245387    -0.101753
  H     -1.691540    -0.852897    -1.121489
  H      0.922422    -0.879439    -0.993370
  H      4.358442    -4.746546     0.736069
  H      6.510829    -3.136023     0.497938
  H      7.241866     2.017513    -0.761280
  H      5.584076     4.136345    -0.592513
  H     -4.377983     4.863229     0.315105
  H     -6.489947     3.249680     0.054362
  H     -7.245162    -1.905891    -0.793727
  H     -5.598201    -4.086689    -0.744714
  H     -0.865895     0.753506     1.200387
  H      1.808704     0.687175     0.970859
  H     -0.508419    -4.372690     0.841162
  F      1.831280    -4.698670     0.786072
  O      7.169995    -0.637909    -0.366124
  H      7.306435    -1.446763    -0.869363
  N      3.005911     4.718904    -0.270287
  H      2.666721     5.024221    -1.174153
  H      2.584869     5.271937     0.464913
  F     -1.815406     4.825850     0.341731
  O     -7.139481     0.769110    -0.306882
  H     -7.616295     0.291890     0.379852
  N     -3.097591    -4.726563     0.145321
  H     -2.303295    -5.328225    -0.002077
  H     -3.637564    -4.963211     0.964754
  H      0.456536     4.473920    -0.204375
  H      3.066402    -0.859761    -0.236070
  H     -3.012883     0.848404     0.153026
68
id_28_30_maxcontrast_3_NH_O_CH_CCHHH_CNOO SCF Done: -2012.98428491 A.U.
  C     -2.353241    -2.333559     0.115793
  C     -1.669842    -1.359013    -0.721304
  C     -0.349441    -1.641484    -0.720562
  C     -0.130789    -2.819021     0.092101
  C      0.939036    -3.616085     0.320847
  C      2.315738    -3.513174    -0.044682
  C      3.167862    -4.604359    -0.180780
  C      4.418849    -4.129183    -0.559530
  C      4.350512    -2.738899    -0.612299
  C      5.459907    -1.849071    -0.811375
  C      5.464230    -0.519959    -0.556447
  C      6.542015     0.419929    -0.568471
  C      6.090082     1.602874    -0.113621
  C      4.683917     1.459814     0.145675
  C      3.735744     2.381427     0.489485
  C      2.307626     2.161035     0.590323
  C      1.580608     1.021263     0.912992
  C      0.212421     1.353003     0.862012
  C      0.112394     2.693671     0.507015
  C     -0.945368     3.640666     0.299982
  C     -2.267756     3.510834     0.038849
  C     -3.122697     4.650293    -0.235794
  C     -4.355496     4.218393    -0.533363
  C     -4.381655     2.766910    -0.454448
  C     -5.448044     1.959012    -0.699048
  C     -5.461649     0.529727    -0.581572
  C     -6.490222    -0.348596    -0.782830
  C     -6.010537    -1.638396    -0.472651
  C     -4.708358    -1.500300    -0.097192
  C     -3.712543    -2.443280     0.363406
  N     -1.386544    -3.156548     0.584050
  N      3.052712    -2.387028    -0.316537
  O      4.331480     0.165277    -0.119585
  N      1.392846     3.149202     0.355635
  N     -3.083791     2.399121    -0.093323
  O     -4.355455    -0.170424    -0.167722
  H     -2.165665    -0.568080    -1.258201
  H      0.416338    -1.112996    -1.265564
  H      2.876594    -5.632508    -0.034923
  H      5.298649    -4.720874    -0.748152
  H      7.551879     0.202126    -0.872106
  H      6.647379     2.509484     0.029019
  H     -2.773466     5.671234    -0.210462
  H     -5.198866     4.834776    -0.793335
  H     -7.485807    -0.095277    -1.104424
  H     -6.554506    -2.563677    -0.500705
  H     -0.606019     0.699122     1.111824
  H      2.003234     0.080018     1.224125
  H     -1.630289    -3.940801     1.174498
  H      0.717464    -4.545710     0.836010
  N      4.232946     3.736773     0.699640
  O      5.340509     3.893416     1.178930
  O      3.510553     4.674274     0.381716
  H     -0.609956     4.672195     0.294715
  N     -4.196859    -3.592888     1.071400
  O     -3.380351    -4.359922     1.600653
  O     -5.397246    -3.793007     1.131110
  H      1.665946     4.084449     0.097746
  H      2.741991    -1.431651    -0.223216
  H     -2.821049     1.448855     0.103765
  C     -6.778474     2.541037    -1.109218
  H     -7.106158     2.122166    -2.064406
  H     -7.551517     2.311484    -0.370791
  H     -6.742526     3.619808    -1.224203
  C      6.743605    -2.505963    -1.255121
  H      7.154873    -3.133892    -0.460999
  H      6.563020    -3.143709    -2.121660
  H      7.502760    -1.781151    -1.534492
64
id_28_30_maxcontrast_3_NH_O_CH_CCN_CNHH SCF Done: -1820.53286648 A.U.
  C     -1.646544    -2.813164     0.027763
  C     -1.111973    -1.633359    -0.603035
  C      0.240367    -1.695608    -0.588065
  C      0.652589    -2.931616     0.042066
  C      1.860421    -3.502884     0.280959
  C      3.196736    -3.031472     0.107706
  C      4.330830    -3.838844     0.106155
  C      5.448186    -3.027001    -0.079506
  C      5.003796    -1.715079    -0.170739
  C      5.815302    -0.536644    -0.282688
  C      5.436377     0.771425    -0.197444
  C      6.245193     1.949358    -0.229346
  C      5.430985     3.010216    -0.051048
  C      4.092478     2.526282     0.075411
  C      2.947355     3.243327     0.203363
  C      1.627613     2.706926     0.403068
  C      1.138170     1.487511     0.856268
  C     -0.264589     1.553384     0.851816
  C     -0.636842     2.816678     0.402828
  C     -1.877558     3.496346     0.209780
  C     -3.143625     3.030170     0.090144
  C     -4.306511     3.870171    -0.093688
  C     -5.398517     3.094814    -0.208938
  C     -4.986137     1.711908    -0.112264
  C     -5.812005     0.620808    -0.220950
  C     -5.460792    -0.767720    -0.169287
  C     -6.256412    -1.876752    -0.250214
  C     -5.408114    -2.994110    -0.136506
  C     -4.132405    -2.520328     0.005363
  C     -2.922829    -3.261132     0.206199
  N     -0.537237    -3.590605     0.358825
  N      3.630550    -1.737705    -0.067321
  O      4.126856     1.143897    -0.013725
  N      0.532044     3.497118     0.159119
  N     -3.624501     1.724697     0.083472
  O     -4.153518    -1.146430    -0.011696
  H     -1.714721    -0.864229    -1.059075
  H      0.909110    -0.972887    -1.028333
  H      4.318312    -4.911589     0.217122
  H      6.480668    -3.332814    -0.131627
  H      7.316238     1.941684    -0.351614
  H      5.694890     4.052198     0.013151
  H     -4.261801     4.947914    -0.128240
  H     -6.420575     3.403098    -0.360372
  H     -7.325823    -1.868049    -0.381363
  H     -5.675308    -4.035899    -0.179177
  H     -0.931019     0.779997     1.197401
  H      1.742320     0.665966     1.203283
  H     -0.571743    -4.246879     1.121184
  H      1.826918    -4.524374     0.646468
  C      7.214462    -0.758023    -0.462209
  N      8.342112    -0.930336    -0.606363
  N      3.092519     4.649585     0.110313
  H      3.231004     5.027241    -0.815098
  H      2.447305     5.189970     0.664726
  H     -1.798490     4.575041     0.123575
  C     -7.200069     0.880500    -0.411813
  N     -8.322715     1.079981    -0.564983
  N     -3.153131    -4.602048     0.558008
  H     -2.384965    -5.234201     0.402723
  H     -3.650563    -4.767219     1.420405
  H      0.580322     4.384002    -0.313611
  H      3.060360    -0.908086    -0.055975
  H     -3.072245     0.888054     0.173438
64
id_28_30_maxcontrast_3_NH_O_CH_CCN_CNOO SCF Done: -2118.83132329 A.U.
  C      2.203852    -2.570831     0.100951
  C      1.501057    -1.462367     0.725154
  C      0.171789    -1.675807     0.608675
  C     -0.035989    -2.927148    -0.085838
  C     -1.127500    -3.665796    -0.408095
  C     -2.525879    -3.445981    -0.277370
  C     -3.489059    -4.441615    -0.440147
  C     -4.739704    -3.879051    -0.223894
  C     -4.549625    -2.526717     0.044788
  C     -5.576896    -1.554700     0.272206
  C     -5.484162    -0.195186     0.308015
  C     -6.509745     0.769684     0.517822
  C     -5.950379     1.994499     0.442317
  C     -4.550667     1.821546     0.181888
  C     -3.538618     2.717017    -0.036458
  C     -2.179263     2.413377    -0.411498
  C     -1.576499     1.206042    -0.765306
  C     -0.203693     1.437276    -0.935013
  C      0.029869     2.788820    -0.699864
  C      1.171118     3.653936    -0.761426
  C      2.491760     3.416463    -0.597052
  C      3.495564     4.463277    -0.590993
  C      4.684798     3.932133    -0.272876
  C      4.510105     2.507139    -0.070890
  C      5.494452     1.642256     0.325668
  C      5.425361     0.221224     0.529698
  C      6.382662    -0.636676     0.985577
  C      5.837181    -1.934725     0.912520
  C      4.573521    -1.813889     0.414269
  C      3.571147    -2.780489     0.030193
  N      1.240269    -3.396515    -0.369588
  N     -3.198228    -2.282799     0.016221
  O     -4.297920     0.471006     0.107244
  N     -1.176738     3.345632    -0.388473
  N      3.180152     2.240706    -0.314040
  O      4.302202    -0.477953     0.188348
  H      1.987344    -0.641654     1.225452
  H     -0.603718    -1.039617     1.004034
  H     -3.271087    -5.469947    -0.680843
  H     -5.697848    -4.371021    -0.265995
  H     -7.544777     0.526944     0.697375
  H     -6.437640     2.944214     0.553743
  H      3.272157     5.499278    -0.794102
  H      5.630821     4.437261    -0.161499
  H      7.368854    -0.356763     1.317142
  H      6.317197    -2.859777     1.170542
  H      0.526480     0.713080    -1.256627
  H     -2.094549     0.279281    -0.933388
  H      1.493129    -4.260563    -0.831130
  H     -0.909075    -4.639561    -0.834500
  C     -6.894456    -2.081342     0.451142
  N     -7.954008    -2.502266     0.592246
  N     -3.892788     4.127513     0.147088
  O     -4.828309     4.415152     0.866910
  O     -3.213604     4.966524    -0.429026
  H      0.931651     4.703221    -0.896256
  C      6.780357     2.209739     0.570157
  N      7.818540     2.659696     0.775849
  N      4.052563    -4.052440    -0.437335
  O      3.250435    -4.839644    -0.955138
  O      5.230546    -4.326130    -0.303290
  H     -1.347740     4.330935    -0.263831
  H     -2.788162    -1.377402     0.176871
  H      2.777073     1.321090    -0.247072
62
id_28_30_maxcontrast_3_NH_O_CH_CF_CNOO SCF Done: -2132.87341826 A.U.
  C     -2.551007    -2.328963     0.015026
  C     -1.775610    -1.265263    -0.603110
  C     -0.471604    -1.622038    -0.598507
  C     -0.355987    -2.932777    -0.000850
  C      0.664485    -3.810908     0.166362
  C      2.066131    -3.722042    -0.064058
  C      2.915773    -4.825779    -0.143539
  C      4.207248    -4.369046    -0.372136
  C      4.153639    -2.979714    -0.404597
  C      5.273996    -2.114816    -0.502282
  C      5.407400    -0.781153    -0.341372
  C      6.587204     0.009831    -0.378861
  C      6.238930     1.281913    -0.090518
  C      4.816690     1.314163     0.101970
  C      3.936791     2.339957     0.322471
  C      2.500005     2.213903     0.435400
  C      1.714455     1.125678     0.806125
  C      0.369035     1.531844     0.771719
  C      0.337170     2.867933     0.380278
  C     -0.682871     3.853272     0.183335
  C     -2.022212     3.737644     0.020022
  C     -2.906889     4.862382    -0.218651
  C     -4.162580     4.417173    -0.383209
  C     -4.153342     2.976539    -0.257815
  C     -5.239242     2.187144    -0.399756
  C     -5.422041     0.778575    -0.345509
  C     -6.561333     0.048134    -0.509771
  C     -6.201593    -1.304910    -0.342469
  C     -4.859398    -1.338494    -0.081290
  C     -3.926191    -2.403610     0.205375
  N     -1.651651    -3.281919     0.355728
  N      2.843595    -2.601224    -0.231693
  O      4.335663     0.037988    -0.049541
  N      1.636723     3.244850     0.187996
  N     -2.834622     2.612321    -0.009580
  O     -4.368448    -0.050536    -0.085436
  H     -2.199798    -0.368047    -1.018500
  H      0.340600    -1.046208    -1.013159
  H      2.594874    -5.851381    -0.053067
  H      5.105076    -4.952652    -0.485212
  H      7.570609    -0.373707    -0.595502
  H      6.881068     2.138638    -0.013990
  H     -2.563897     5.884726    -0.261821
  H     -5.051453     4.990172    -0.588664
  H     -7.537429     0.449460    -0.721711
  H     -6.845992    -2.160661    -0.396778
  H     -0.476039     0.931354     1.065424
  H      2.090715     0.172808     1.138065
  H     -1.962306    -4.137361     0.797756
  H      0.370384    -4.793587     0.520796
  F      6.428477    -2.770614    -0.746249
  N      4.522370     3.670058     0.399572
  O      5.663588     3.794915     0.803534
  O      3.837706     4.624750     0.048496
  H     -0.318370     4.872159     0.116347
  F     -6.410504     2.830405    -0.650751
  N     -4.488517    -3.629809     0.696156
  O     -3.730125    -4.526607     1.088435
  O     -5.699175    -3.763075     0.712278
  H      1.958861     4.154111    -0.105238
  H      2.535439    -1.642836    -0.172216
  H     -2.545381     1.676043     0.212412
60
id_28_30_maxcontrast_3_NH_O_CH_CH_CCN SCF Done: -1709.84828455 A.U.
  C     -0.070560    -3.052405    -0.102522
  C      0.072712    -1.673444    -0.509062
  C      1.386751    -1.351417    -0.521969
  C      2.150149    -2.507538    -0.117410
  C      3.507475    -2.691193     0.035295
  C      4.553789    -1.717387    -0.074216
  C      5.909717    -1.900172    -0.121141
  C      6.490789    -0.622116    -0.203956
  C      5.468803     0.290866    -0.197288
  C      5.521218     1.706832    -0.240457
  C      4.530621     2.627773    -0.139628
  C      4.713931     4.061774    -0.222906
  C      3.517125     4.660436    -0.103798
  C      2.495414     3.645887     0.068456
  C      1.169319     3.898957     0.192250
  C      0.078475     2.989612     0.358604
  C     -0.029205     1.665587     0.773866
  C     -1.388761     1.308729     0.747730
  C     -2.109127     2.412148     0.315100
  C     -3.516338     2.648354     0.111878
  C     -4.507507     1.716407    -0.000695
  C     -5.915984     1.915243    -0.156498
  C     -6.493675     0.697657    -0.225289
  C     -5.467524    -0.290185    -0.124738
  C     -5.567967    -1.635581    -0.172888
  C     -4.561849    -2.633849    -0.120959
  C     -4.765985    -4.011822    -0.081099
  C     -3.521945    -4.624608    -0.003177
  C     -2.542698    -3.628475    -0.012615
  C     -1.143018    -3.871264     0.058173
  N      3.170266     2.434912     0.045979
  N     -3.201743    -2.425086    -0.084680
  H     -0.732159    -1.017772    -0.799186
  H      1.822478    -0.413314    -0.819366
  H      6.410959    -2.853943    -0.100073
  H      7.540120    -0.381395    -0.255772
  H      5.674533     4.531283    -0.369405
  H      3.303886     5.718101    -0.129071
  H      2.751447     1.528518     0.156519
  H     -6.388257     2.883196    -0.203533
  H     -7.541188     0.470127    -0.346179
  H     -5.731908    -4.491412    -0.099596
  H     -3.316313    -5.682244     0.045974
  H     -2.784353    -1.508837    -0.075411
  H     -1.818411     0.375658     1.070656
  H      0.775912     1.044084     1.129553
  C     -3.915165     4.010424    -0.019528
  N     -4.185856     5.122905    -0.138230
  C      3.925740    -4.014201     0.349459
  N      4.202877    -5.102984     0.602887
  N     -1.199737     3.415597     0.099777
  N      1.230605    -3.497893     0.101351
  H     -1.435384     4.327359    -0.260635
  H      1.471665    -4.416621     0.438283
  H     -0.912956    -4.907960     0.282217
  H      0.900166     4.947182     0.125049
  H     -6.578499    -2.013757    -0.263479
  H      6.520577     2.104158    -0.362254
  O     -4.256529     0.372575     0.021405
  O      4.269588    -0.380165    -0.119868
58
id_28_30_maxcontrast_3_NH_O_CH_CH_CH SCF Done: -1525.38947481 A.U.
  C      0.847228    -2.909940     0.311273
  C      0.450080    -1.658635     0.771739
  C     -0.954550    -1.609146     0.748790
  C     -1.421151    -2.827998     0.276922
  C     -2.728675    -3.361736     0.058798
  C     -3.903736    -2.708789    -0.043281
  C     -5.218759    -3.259303    -0.219338
  C     -6.097061    -2.240283    -0.269690
  C     -5.365626    -1.014393    -0.139904
  C     -5.820329     0.254719    -0.167642
  C     -5.103557     1.481258    -0.090839
  C     -5.640746     2.762891    -0.047731
  C     -4.583618     3.666567     0.045418
  C     -3.390900     2.945035     0.045236
  C     -2.086057     3.516097     0.131506
  C     -0.852866     2.972975    -0.035615
  C     -0.402907     1.662951    -0.459557
  C      0.947326     1.634146    -0.454585
  C      1.447409     2.922763    -0.026915
  C      2.711520     3.392080     0.145484
  C      3.955350     2.714907     0.053776
  C      5.223540     3.241194     0.067103
  C      6.122116     2.166886    -0.046259
  C      5.373721     1.019218    -0.113131
  C      5.793475    -0.331545    -0.204797
  C      5.066113    -1.476162    -0.150873
  C      5.598052    -2.816835    -0.271680
  C      4.584386    -3.696153    -0.185096
  C      3.343636    -2.971106     0.002926
  C      2.116366    -3.538035     0.113799
  N     -0.308891    -3.601154     0.039448
  N     -3.733813     1.616561    -0.038423
  N      0.316713     3.693614     0.175317
  N      3.699794    -1.631301     0.022516
  O      4.040373     1.350005    -0.054844
  O     -4.025595    -1.334766     0.006931
  H     -2.801771    -4.438762    -0.046499
  H      2.102049    -4.618046     0.015234
  H      1.099656    -0.888514     1.154151
  H     -1.577704    -0.802739     1.096986
  H      2.817985     4.444450     0.386601
  H     -5.424045    -4.316017    -0.290194
  H     -7.167112    -2.292247    -0.396980
  H     -6.694870     2.990235    -0.077105
  H     -4.647103     4.742215     0.096834
  H     -3.106687     0.829434    -0.014780
  H     -0.331507    -4.502362    -0.407752
  H      5.459221     4.290480     0.141945
  H      7.199082     2.208693    -0.068278
  H      6.645913    -3.031047    -0.416512
  H      4.640494    -4.772696    -0.239597
  H      3.066172    -0.857785     0.121850
  H      0.334515     4.599776     0.609641
  H     -2.109313     4.574715     0.370790
  H      1.576315     0.815218    -0.760027
  H     -1.043672     0.855728    -0.775575
  H     -6.893734     0.357603    -0.265343
  H      6.862581    -0.456054    -0.319104
62
id_28_30_maxcontrast_3_NH_O_CH_CH_CNOO SCF Done: -1934.38963404 A.U.
  C     -2.826441    -1.971732    -0.027598
  C     -1.916658    -1.017489    -0.637767
  C     -0.669591    -1.542392    -0.629396
  C     -0.729255    -2.857904    -0.037217
  C      0.165933    -3.865694     0.129005
  C      1.566260    -3.963805    -0.091762
  C      2.262186    -5.172390    -0.163192
  C      3.600989    -4.887660    -0.389937
  C      3.741679    -3.501078    -0.426261
  C      4.971978    -2.801836    -0.527686
  C      5.260223    -1.492699    -0.376595
  C      6.529449    -0.846059    -0.420113
  C      6.350548     0.463097    -0.150385
  C      4.943394     0.675093     0.042919
  C      4.203897     1.806981     0.259070
  C      2.764818     1.869505     0.385260
  C      1.847855     0.891262     0.762055
  C      0.567104     1.469036     0.744339
  C      0.705216     2.799589     0.356882
  C     -0.179793     3.910242     0.175468
  C     -1.523229     3.973377     0.017738
  C     -2.249210     5.210806    -0.203218
  C     -3.550253     4.932034    -0.373553
  C     -3.740194     3.499142    -0.271642
  C     -4.929156     2.870893    -0.429622
  C     -5.272660     1.494037    -0.386018
  C     -6.492390     0.902013    -0.559725
  C     -6.312782    -0.485069    -0.398251
  C     -4.986475    -0.688557    -0.129812
  C     -4.201780    -1.867134     0.156136
  N     -2.060753    -3.035325     0.313179
  N      2.489188    -2.958883    -0.259830
  O      4.306909    -0.529757    -0.096359
  N      2.040690     3.005668     0.151557
  N     -2.480577     2.969915    -0.022552
  O     -4.337805     0.526196    -0.126101
  H     -2.219350    -0.071680    -1.051710
  H      0.212978    -1.077093    -1.038946
  H      1.806437    -6.145376    -0.069378
  H      4.411783    -5.590698    -0.497210
  H      7.459961    -1.349793    -0.630310
  H      7.095763     1.232803    -0.083875
  H     -1.772448     6.178658    -0.229804
  H     -4.354255     5.624702    -0.569602
  H     -7.413669     1.418856    -0.774272
  H     -7.059605    -1.252439    -0.459517
  H     -0.346495     0.982977     1.044468
  H      2.100575    -0.104493     1.084563
  H     -2.483635    -3.844404     0.749209
  H     -0.259771    -4.802087     0.475435
  H      5.831911    -3.433550    -0.711969
  N      4.956190     3.052287     0.321674
  O      6.102181     3.035077     0.730806
  O      4.401747     4.082083    -0.046442
  H      0.314653     4.873529     0.116493
  H     -5.773417     3.519300    -0.625697
  N     -4.919525    -3.012284     0.636776
  O     -4.285925    -4.003052     1.027440
  O     -6.138027    -2.989708     0.647928
  H      2.473517     3.864267    -0.151314
  H      2.310996    -1.967866    -0.209336
  H     -2.315043     1.994400     0.154224
66
id_28_30_maxcontrast_3_NH_O_CH_CNHH_CNOO SCF Done: -2045.07959436 A.U.
  C      2.368580    -2.394447     0.138524
  C      1.569828    -1.331891     0.726923
  C      0.265632    -1.621593     0.541543
  C      0.167252    -2.876346    -0.175170
  C     -0.863242    -3.650158    -0.589516
  C     -2.280370    -3.521888    -0.491309
  C     -3.174155    -4.526009    -0.855460
  C     -4.465003    -4.075674    -0.594195
  C     -4.363185    -2.789855    -0.078409
  C     -5.455147    -1.959404     0.350837
  C     -5.423189    -0.607429     0.521715
  C     -6.434276     0.279702     0.969018
  C     -5.987540     1.547824     0.826448
  C     -4.653660     1.479929     0.308816
  C     -3.718648     2.454699     0.041079
  C     -2.342946     2.221599    -0.357665
  C     -1.706355     1.064929    -0.799617
  C     -0.354556     1.381109    -1.048354
  C     -0.175633     2.728154    -0.767362
  C      0.908847     3.666369    -0.895496
  C      2.244530     3.521138    -0.727298
  C      3.191217     4.612041    -0.872680
  C      4.419637     4.177665    -0.552758
  C      4.343030     2.780091    -0.175573
  C      5.363559     2.035373     0.329552
  C      5.333993     0.635846     0.654600
  C      6.269556    -0.118535     1.304138
  C      5.825420    -1.458235     1.251224
  C      4.640207    -1.459544     0.580944
  C      3.745825    -2.511923     0.152632
  N      1.484400    -3.270620    -0.391922
  N     -3.027401    -2.468973    -0.025044
  O     -4.327184     0.163307     0.146258
  N     -1.390192     3.204699    -0.359375
  N      3.002819     2.425231    -0.348660
  O      4.321658    -0.169707     0.215849
  H      1.980260    -0.479078     1.241201
  H     -0.561924    -1.016460     0.873812
  H     -2.887601    -5.480170    -1.268400
  H     -5.390144    -4.592144    -0.787866
  H     -7.393709    -0.009177     1.368635
  H     -6.506238     2.457100     1.060213
  H      2.907812     5.603186    -1.192099
  H      5.328291     4.757692    -0.577561
  H      7.162338     0.265818     1.766128
  H      6.318547    -2.331018     1.638866
  H      0.388789     0.719765    -1.463323
  H     -2.192221     0.128036    -1.006416
  H      1.811767    -4.121697    -0.828788
  H     -0.574738    -4.577359    -1.073854
  N     -6.650816    -2.645746     0.524001
  H     -6.589160    -3.501645     1.054175
  H     -7.465315    -2.095870     0.739889
  N     -4.171634     3.818544     0.219034
  O     -5.363543     4.069983     0.142554
  O     -3.337436     4.693658     0.440558
  H      0.599759     4.682297    -1.116512
  N      6.613579     2.623270     0.640961
  H      7.374582     2.294385     0.060017
  H      6.598911     3.629391     0.682908
  N      4.346825    -3.743266    -0.269092
  O      3.635330    -4.596261    -0.816260
  O      5.533885    -3.923643    -0.064009
  H     -1.582077     4.133902    -0.018847
  H     -2.681273    -1.571218     0.274655
  H      2.643340     1.502360    -0.178557
66
id_28_30_maxcontrast_3_NH_O_CH_CNOO_CNOO SCF Done: -2343.36251877 A.U.
  C      1.576971    -2.841209    -0.036227
  C      0.876751    -2.123714     1.027764
  C     -0.445532    -2.239165     0.817516
  C     -0.659373    -3.052290    -0.368989
  C     -1.792091    -3.504809    -0.942215
  C     -3.143307    -3.151026    -0.607946
  C     -4.256314    -3.976507    -0.643357
  C     -5.353303    -3.241830    -0.195306
  C     -4.913856    -1.950252     0.075266
  C     -5.700150    -0.799985     0.407401
  C     -5.374743     0.515322     0.413790
  C     -6.173996     1.682757     0.642301
  C     -5.391467     2.761960     0.471551
  C     -4.066843     2.306070     0.150781
  C     -2.923543     2.985733    -0.141172
  C     -1.594244     2.445702    -0.316713
  C     -1.042532     1.271836     0.188952
  C      0.333968     1.295498    -0.075268
  C      0.620450     2.481818    -0.743786
  C      1.825731     3.144495    -1.153902
  C      3.114406     2.826609    -0.902641
  C      4.250982     3.702765    -1.102061
  C      5.349888     3.133991    -0.579791
  C      4.978910     1.824414    -0.052307
  C      5.723532     0.869402     0.595951
  C      5.204921    -0.434495     0.978106
  C      5.488605    -1.356230     1.940314
  C      4.640328    -2.472784     1.695645
  C      3.886175    -2.176090     0.613071
  C      2.934448    -2.916738    -0.200996
  N      0.614469    -3.394493    -0.811908
  N     -3.558078    -1.920296    -0.160618
  O     -4.084421     0.929075     0.141846
  N     -0.569406     3.140148    -0.895246
  N      3.627576     1.698022    -0.280458
  O      4.212579    -0.917459     0.171007
  H      1.377273    -1.628724     1.844916
  H     -1.237708    -1.865680     1.446872
  H     -4.246529    -5.017897    -0.922861
  H     -6.359487    -3.600300    -0.065589
  H     -7.224400     1.668416     0.871374
  H     -5.675137     3.793521     0.563697
  H      4.180942     4.679944    -1.555359
  H      6.345366     3.532210    -0.532936
  H      6.233517    -1.251254     2.706450
  H      4.617621    -3.402749     2.240141
  H      1.038077     0.537167     0.220306
  H     -1.577134     0.529256     0.755536
  H      0.867267    -3.931465    -1.631081
  H     -1.692239    -4.253650    -1.720983
  N     -7.105539    -1.100145     0.756093
  O     -7.296561    -2.021938     1.519256
  O     -7.978670    -0.413181     0.263065
  N     -3.065627     4.442959    -0.244450
  O     -3.835889     5.020349     0.493288
  O     -2.388872     5.012153    -1.089530
  H      1.682763     4.098254    -1.649373
  N      7.096889     1.147408     0.945470
  O      7.682426     2.069399     0.397184
  O      7.610365     0.440857     1.797415
  N      3.489571    -3.650775    -1.307095
  O      2.718582    -4.257871    -2.059200
  O      4.694782    -3.645905    -1.453567
  H     -0.703272     4.041063    -1.329227
  H     -3.016679    -1.071306    -0.229194
  H      3.157581     0.812094    -0.205726
64
id_28_30_maxcontrast_3_NH_O_CH_COH_CNHH SCF Done: -1786.51655554 A.U.
  C     -1.708821    -2.812928    -0.118513
  C     -1.112517    -1.607545    -0.635431
  C      0.232741    -1.704870    -0.547656
  C      0.582995    -2.982127     0.040704
  C      1.759776    -3.564134     0.377901
  C      3.112934    -3.100743     0.327871
  C      4.229842    -3.885845     0.592386
  C      5.371264    -3.092383     0.443417
  C      4.951946    -1.818570     0.090548
  C      5.784280    -0.684750    -0.180370
  C      5.427309     0.612508    -0.291777
  C      6.246463     1.751359    -0.568561
  C      5.463667     2.846146    -0.516490
  C      4.124338     2.422239    -0.214884
  C      3.008102     3.179602    -0.094030
  C      1.691592     2.694077     0.240527
  C      1.198009     1.482563     0.705145
  C     -0.200325     1.601401     0.834805
  C     -0.560712     2.888352     0.459930
  C     -1.795787     3.613849     0.421443
  C     -3.066311     3.154303     0.331226
  C     -4.251945     3.988830     0.325848
  C     -5.341319     3.213835     0.191907
  C     -4.913138     1.834786     0.091101
  C     -5.739291     0.781236    -0.128233
  C     -5.416291    -0.600488    -0.287190
  C     -6.240428    -1.648987    -0.597807
  C     -5.443288    -2.812358    -0.572265
  C     -4.171590    -2.420962    -0.259681
  C     -3.003339    -3.230282    -0.055822
  N     -0.637166    -3.642603     0.224722
  N      3.575706    -1.842720     0.025750
  O      4.126342     1.048639    -0.082477
  N      0.607475     3.528926     0.119791
  N     -3.530058     1.851525     0.204263
  O     -4.143528    -1.059926    -0.080348
  H     -1.669438    -0.790762    -1.065820
  H      0.932086    -0.959940    -0.890976
  H      4.194594    -4.927815     0.868724
  H      6.393376    -3.389265     0.616292
  H      7.303959     1.689978    -0.765274
  H      5.733409     3.878245    -0.658520
  H     -4.219641     5.064087     0.415774
  H     -6.374299     3.513596     0.137562
  H     -7.284900    -1.572251    -0.848475
  H     -5.738096    -3.825313    -0.787240
  H     -0.864449     0.848563     1.228412
  H      1.800402     0.631671     0.972772
  H     -0.734504    -4.318301     0.965092
  H      1.688580    -4.582182     0.747405
  O      7.132044    -0.938649    -0.296523
  H      7.238230    -1.765997    -0.776361
  N      3.193132     4.577779    -0.345169
  H      2.871082     4.875348    -1.257875
  H      2.795393     5.167134     0.374582
  H     -1.706729     4.694699     0.449731
  O     -7.086583     1.072048    -0.284981
  H     -7.582084     0.571646     0.371355
  N     -3.301223    -4.586746     0.161104
  H     -2.531905    -5.223430     0.028402
  H     -3.867139    -4.799066     0.969725
  H      0.650681     4.447481    -0.286409
  H      3.021771    -1.027125    -0.178657
  H     -2.952587     1.030285     0.154882
64
id_28_30_maxcontrast_3_NH_O_CH_COH_CNOO SCF Done: -2084.82720807 A.U.
  C      2.463875    -2.368046     0.069454
  C      1.666128    -1.308005     0.664661
  C      0.361121    -1.630112     0.540960
  C      0.262221    -2.907302    -0.133067
  C     -0.763677    -3.728652    -0.460737
  C     -2.177483    -3.629548    -0.308666
  C     -3.054957    -4.689809    -0.519376
  C     -4.347675    -4.245581    -0.255365
  C     -4.262500    -2.905496     0.104366
  C     -5.365250    -2.054080     0.433669
  C     -5.410389    -0.702131     0.464253
  C     -6.516375     0.144589     0.743113
  C     -6.128200     1.419766     0.532503
  C     -4.744417     1.397354     0.147532
  C     -3.840967     2.399371    -0.097912
  C     -2.429172     2.224266    -0.374976
  C     -1.716695     1.102358    -0.789518
  C     -0.364008     1.472808    -0.922346
  C     -0.258061     2.818947    -0.593704
  C      0.798292     3.792243    -0.586253
  C      2.136171     3.660944    -0.431531
  C      3.060209     4.781815    -0.419148
  C      4.301652     4.333149    -0.181018
  C      4.247736     2.894861    -0.021940
  C      5.307310     2.123506     0.320023
  C      5.374151     0.709476     0.528841
  C      6.402868    -0.039809     1.025485
  C      6.001530    -1.391554     0.941861
  C      4.749357    -1.405138     0.403786
  C      3.844628    -2.465810     0.021578
  N      1.576788    -3.276337    -0.398443
  N     -2.936507    -2.548043     0.068910
  O     -4.330776     0.092416     0.114644
  N     -1.518011     3.239927    -0.272640
  N      2.916422     2.535446    -0.208193
  O      4.349178    -0.109730     0.152106
  H      2.077169    -0.435575     1.143601
  H     -0.465793    -1.039602     0.901179
  H     -2.757891    -5.677604    -0.833825
  H     -5.259966    -4.809717    -0.363256
  H     -7.484409    -0.211904     1.053699
  H     -6.717300     2.311590     0.629072
  H      2.748906     5.804111    -0.570525
  H      5.212778     4.899678    -0.088036
  H      7.326114     0.343099     1.426706
  H      6.563100    -2.261041     1.228349
  H      0.431338     0.846531    -1.292709
  H     -2.150431     0.152201    -1.048780
  H      1.904260    -4.129088    -0.832589
  H     -0.469951    -4.674742    -0.903650
  O     -6.558471    -2.677169     0.673858
  H     -6.388794    -3.509556     1.126124
  N     -4.371345     3.750943    -0.026800
  O     -5.547102     3.943407    -0.279748
  O     -3.610499     4.661124     0.287739
  H      0.463801     4.819580    -0.679479
  O      6.496368     2.786838     0.566257
  H      7.192125     2.363978     0.052177
  N      4.440298    -3.694959    -0.414896
  O      3.716454    -4.565371    -0.916239
  O      5.639131    -3.856415    -0.270432
  H     -1.774109     4.157356     0.057777
  H     -2.605709    -1.613072     0.250161
  H      2.582461     1.587875    -0.196235
66
id_28_30_maxcontrast_3_NH_O_CNHH_CCN_CCN SCF Done: -2004.99122910 A.U.
  C     -1.408397    -2.820937     0.048983
  C     -0.892404    -1.704048    -0.703769
  C      0.463721    -1.784247    -0.723137
  C      0.869768    -2.942939     0.020685
  C      2.072154    -3.572015     0.202988
  C      3.371711    -3.032625    -0.092888
  C      4.521211    -3.753317    -0.397013
  C      5.565781    -2.847061    -0.568353
  C      5.055491    -1.572489    -0.358409
  C      5.790550    -0.339952    -0.381927
  C      5.339880     0.930961    -0.189438
  C      6.069842     2.158167    -0.224328
  C      5.193059     3.161577    -0.021333
  C      3.895594     2.583375     0.143154
  C      2.704923     3.222819     0.319128
  C      1.381211     2.678152     0.481984
  C      0.877360     1.436857     0.847199
  C     -0.523133     1.533736     0.883454
  C     -0.873514     2.835421     0.530865
  C     -2.116011     3.552982     0.383415
  C     -3.345105     3.002259     0.174356
  C     -4.573570     3.750165     0.043961
  C     -5.569850     2.903437    -0.272677
  C     -5.034002     1.561878    -0.318532
  C     -5.760837     0.418193    -0.540810
  C     -5.331798    -0.945559    -0.431220
  C     -6.068205    -2.095636    -0.443653
  C     -5.177953    -3.153591    -0.172102
  C     -3.937446    -2.604813    -0.018159
  C     -2.694779    -3.245387     0.314181
  N     -0.311160    -3.529003     0.461779
  N      3.717153    -1.702768    -0.084519
  O      4.014583     1.217185     0.058003
  N      0.299961     3.503095     0.309792
  N     -3.691282     1.670357    -0.044408
  O     -4.014276    -1.244276    -0.182534
  H     -1.505804    -0.970940    -1.200766
  H      1.130535    -1.125557    -1.257708
  H      4.573509    -4.822299    -0.525375
  H      6.589430    -3.069489    -0.822443
  H      7.131880     2.225036    -0.397009
  H      5.391263     4.220928     0.008295
  H     -4.634523     4.813668     0.202007
  H     -6.610333     3.135603    -0.434610
  H     -7.131078    -2.153386    -0.610466
  H     -5.407790    -4.203657    -0.096115
  H     -1.197948     0.752577     1.193472
  H      1.463222     0.575193     1.119067
  H     -0.347883    -4.268592     1.146483
  N      2.045065    -4.854483     0.737260
  H      2.932580    -5.259629     0.983416
  H      1.394687    -5.507181     0.323281
  C      7.190698    -0.461324    -0.640753
  N      8.316356    -0.557493    -0.850495
  C      2.769517     4.650231     0.288037
  N      2.757744     5.799858     0.250737
  N     -2.049702     4.965229     0.400834
  H     -1.356579     5.379297     1.003125
  H     -2.165738     5.448608    -0.476146
  C     -7.145574     0.585709    -0.832338
  N     -8.264185     0.710918    -1.070394
  C     -2.800621    -4.514121     0.944496
  N     -2.809254    -5.548379     1.453178
  H      0.348160     4.446909    -0.040866
  H      3.116651    -0.938758     0.181021
  H     -3.067211     0.881935    -0.025044
68
id_28_30_maxcontrast_3_NH_O_CNHH_CCN_CNHH SCF Done: -1931.23015164 A.U.
  C     -1.353992    -2.877052     0.153061
  C     -0.867642    -1.787642    -0.655953
  C      0.486444    -1.814098    -0.671588
  C      0.950653    -2.919966     0.127161
  C      2.183322    -3.466376     0.320210
  C      3.455451    -2.885013    -0.036979
  C      4.620728    -3.579375    -0.325004
  C      5.634469    -2.644726    -0.554175
  C      5.086783    -1.381785    -0.392478
  C      5.781285    -0.123427    -0.448036
  C      5.292359     1.131922    -0.240153
  C      6.002582     2.373022    -0.219163
  C      5.111180     3.347874     0.045859
  C      3.815498     2.752865     0.177121
  C      2.615084     3.358801     0.346776
  C      1.327266     2.735479     0.514521
  C      0.863518     1.494521     0.931274
  C     -0.541769     1.535013     0.918975
  C     -0.933198     2.801721     0.489449
  C     -2.199500     3.465578     0.292709
  C     -3.415418     2.875975     0.122826
  C     -4.663704     3.588473    -0.011735
  C     -5.646575     2.706282    -0.267835
  C     -5.078168     1.377571    -0.278822
  C     -5.780401     0.211397    -0.466391
  C     -5.305493    -1.138150    -0.362542
  C     -5.995291    -2.315809    -0.424080
  C     -5.067470    -3.343566    -0.159808
  C     -3.853068    -2.749659     0.036694
  C     -2.602952    -3.364520     0.385868
  N     -0.211206    -3.575249     0.599603
  N      3.755695    -1.544410    -0.090929
  O      3.966975     1.380165     0.015797
  N      0.220326     3.505043     0.270684
  N     -3.734957     1.526539    -0.031361
  O     -3.985956    -1.387562    -0.089645
  H     -1.501116    -1.110604    -1.207057
  H      1.124462    -1.159172    -1.245309
  H      4.691594    -4.652313    -0.386658
  H      6.663219    -2.843637    -0.807956
  H      7.065048     2.464008    -0.376115
  H      5.328199     4.397668     0.159966
  H     -4.745991     4.655886     0.104173
  H     -6.695908     2.906560    -0.414211
  H     -7.049578    -2.410501    -0.625027
  H     -5.241712    -4.405472    -0.133363
  H     -1.195223     0.739504     1.239037
  H      1.474910     0.669569     1.256979
  H     -0.208052    -3.872796     1.566798
  N      2.287449    -4.757784     0.838583
  H      2.958351    -4.912491     1.573765
  H      1.430600    -5.278495     0.917932
  C      7.180321    -0.196467    -0.720950
  N      8.307865    -0.247228    -0.941047
  N      2.539580     4.775220     0.272624
  H      3.355092     5.210703    -0.130033
  H      2.308114     5.208963     1.158976
  N     -2.182418     4.882238     0.236226
  H     -1.462690     5.327281     0.782980
  H     -2.285874     5.294250    -0.679180
  C     -7.172809     0.336352    -0.736905
  N     -8.298974     0.426294    -0.956548
  N     -2.762625    -4.654633     0.923422
  H     -1.923511    -5.212202     0.927973
  H     -3.293159    -4.718224     1.780073
  H      0.289194     4.406853    -0.172893
  H      3.131172    -0.786015     0.130570
  H     -3.087396     0.756355    -0.018879
68
id_28_30_maxcontrast_3_NH_O_CNHH_CCN_CNOO SCF Done: -2229.53506832 A.U.
  C      1.464287    -2.867321     0.223143
  C      0.737829    -2.136133     1.239823
  C     -0.589688    -2.278236     0.997250
  C     -0.756673    -3.099251    -0.166446
  C     -1.872720    -3.652056    -0.733522
  C     -3.221748    -3.231014    -0.421770
  C     -4.351588    -4.022071    -0.307503
  C     -5.420674    -3.188281     0.036931
  C     -4.934219    -1.891958     0.111740
  C     -5.687763    -0.701809     0.415074
  C     -5.271916     0.590987     0.469743
  C     -6.038045     1.761183     0.768889
  C     -5.217068     2.823310     0.701644
  C     -3.907604     2.347248     0.344893
  C     -2.750817     3.016900     0.086529
  C     -1.463027     2.480739    -0.279528
  C     -0.945146     1.195909    -0.147813
  C      0.402032     1.229098    -0.538867
  C      0.707260     2.539577    -0.899535
  C      1.916513     3.244564    -1.284976
  C      3.174879     2.854884    -0.954058
  C      4.389476     3.625020    -1.150456
  C      5.395800     3.025407    -0.490603
  C      4.890396     1.800416     0.103068
  C      5.588393     0.868781     0.823986
  C      5.076501    -0.437139     1.183619
  C      5.491238    -1.387670     2.066558
  C      4.658613    -2.521269     1.853339
  C      3.790487    -2.206268     0.862838
  C      2.836798    -2.965594     0.070173
  N      0.530789    -3.438251    -0.573914
  N     -3.591114    -1.935470    -0.158340
  O     -3.974351     0.975159     0.218338
  N     -0.440699     3.261359    -0.751202
  N      3.558903     1.741338    -0.220364
  O      4.027048    -0.909098     0.459627
  H      1.203696    -1.603457     2.052928
  H     -1.397527    -1.900343     1.604642
  H     -4.374739    -5.095727    -0.403564
  H     -6.440788    -3.479675     0.227614
  H     -7.091216     1.752867     0.999206
  H     -5.464515     3.853540     0.879327
  H      4.423045     4.534105    -1.727548
  H      6.423544     3.344028    -0.415520
  H      6.310483    -1.290317     2.759827
  H      4.722832    -3.478784     2.343680
  H      1.059721     0.376102    -0.581593
  H     -1.471463     0.345500     0.246459
  H      0.840606    -3.910190    -1.416475
  N     -1.757940    -4.672452    -1.632018
  H     -2.569193    -4.982988    -2.136585
  H     -0.960536    -5.286190    -1.607117
  C     -7.073183    -0.911798     0.697784
  N     -8.186561    -1.083270     0.923530
  N     -2.850999     4.480076     0.207678
  O     -3.525911     4.951207     1.097866
  O     -2.238662     5.157936    -0.605253
  N      1.776243     4.506512    -1.918729
  H      1.018206     4.571369    -2.581272
  H      1.819602     5.314415    -1.313631
  C      6.924590     1.167522     1.202302
  N      8.001497     1.412600     1.526478
  N      3.383343    -3.726585    -1.001057
  O      2.608037    -4.336593    -1.762501
  O      4.592638    -3.767618    -1.140403
  H     -0.536461     4.246825    -0.936289
  H     -3.012374    -1.124342    -0.314607
  H      2.963178     0.982270     0.059209
64
id_28_30_maxcontrast_3_NH_O_CNHH_CH_CCN SCF Done: -1820.54795358 A.U.
  C     -0.476435    -3.068321    -0.100030
  C     -0.201613    -1.815068    -0.743114
  C      1.136738    -1.583958    -0.698786
  C      1.773154    -2.689134    -0.026800
  C      3.098753    -2.971389     0.242573
  C      4.253415    -2.153727    -0.001126
  C      5.571690    -2.512135    -0.066882
  C      6.304567    -1.332983    -0.301791
  C      5.406388    -0.301108    -0.358579
  C      5.636763     1.091045    -0.497638
  C      4.779665     2.136613    -0.381370
  C      5.157936     3.530304    -0.443799
  C      4.067183     4.290134    -0.238341
  C      2.918604     3.426832    -0.049730
  C      1.631104     3.827874     0.134649
  C      0.492721     2.972202     0.358846
  C      0.303564     1.647837     0.748744
  C     -1.080773     1.403407     0.775465
  C     -1.727044     2.577395     0.413040
  C     -3.115250     2.956150     0.304116
  C     -4.204063     2.150497     0.159770
  C     -5.582152     2.528291     0.040287
  C     -6.298449     1.404580    -0.150873
  C     -5.394489     0.293891    -0.153308
  C     -5.662381    -1.010013    -0.356011
  C     -4.796079    -2.139605    -0.386765
  C     -5.170088    -3.454935    -0.635340
  C     -4.032058    -4.252358    -0.524102
  C     -2.957596    -3.424478    -0.213408
  C     -1.602648    -3.834323     0.037446
  N      3.415880     2.130195    -0.141942
  N     -3.443976    -2.141086    -0.145260
  H     -0.935272    -1.189842    -1.227888
  H      1.663767    -0.745922    -1.122498
  H      5.949722    -3.515552     0.040427
  H      7.373102    -1.234134    -0.403817
  H      6.170054     3.867065    -0.608113
  H      4.036322     5.366793    -0.191012
  H      2.871157     1.288646    -0.077309
  H     -5.934102     3.546195     0.087301
  H     -7.363744     1.315459    -0.294810
  H     -6.170489    -3.777040    -0.877359
  H     -3.973050    -5.315123    -0.695242
  H     -2.922280    -1.325146     0.133519
  H     -1.564342     0.491722     1.083385
  H      1.067701     0.946779     1.041627
  C     -3.382105     4.358667     0.300679
  N     -3.561862     5.495081     0.287602
  C      3.353116    -4.255613     0.792952
  N      3.490489    -5.311348     1.235152
  N      1.273969     5.205420     0.012212
  H      1.143694     5.668400     0.904896
  H      1.910099     5.738003    -0.561184
  N     -1.425580    -5.141269     0.486656
  H     -2.263393    -5.653776     0.705362
  H     -0.726498    -5.690035     0.006057
  N     -0.750961     3.506297     0.176971
  N      0.763459    -3.553831     0.304110
  H      0.875491    -4.325937     0.943183
  H     -0.872062     4.452320    -0.157561
  O     -4.116343     0.786642     0.065820
  O      4.135665    -0.802393    -0.181678
  H     -6.706823    -1.238338    -0.526406
  H      6.673609     1.349847    -0.668823
68
id_28_30_maxcontrast_3_NH_O_CNHH_COH_CNHH SCF Done: -1897.20660576 A.U.
  C     -1.367595    -2.914970     0.027401
  C     -0.835619    -1.811423    -0.733324
  C      0.515522    -1.849384    -0.687219
  C      0.936580    -2.967339     0.123353
  C      2.155679    -3.488577     0.423910
  C      3.450887    -2.905587     0.153219
  C      4.652102    -3.594439     0.096397
  C      5.673942    -2.663942    -0.130363
  C      5.089818    -1.410447    -0.212722
  C      5.767069    -0.164060    -0.427427
  C      5.273424     1.089513    -0.371947
  C      5.971689     2.326126    -0.553922
  C      5.095335     3.326746    -0.356277
  C      3.810844     2.746775    -0.069953
  C      2.633874     3.390751     0.107398
  C      1.346047     2.790665     0.367580
  C      0.905824     1.526896     0.732229
  C     -0.501317     1.562091     0.825078
  C     -0.921034     2.850426     0.517825
  C     -2.200404     3.519044     0.455166
  C     -3.410772     2.920817     0.289940
  C     -4.687622     3.604970     0.273949
  C     -5.658503     2.716815    -0.001216
  C     -5.058984     1.409418    -0.157045
  C     -5.739443     0.271842    -0.444077
  C     -5.257444    -1.070810    -0.514936
  C     -5.945081    -2.222509    -0.787658
  C     -5.044868    -3.290501    -0.577561
  C     -3.850399    -2.741086    -0.211101
  C     -2.628648    -3.400043     0.170554
  N     -0.251652    -3.630220     0.519801
  N      3.735051    -1.574867    -0.042295
  O      3.949407     1.371720    -0.064440
  N      0.219866     3.571207     0.263231
  N     -3.697359     1.582239     0.048397
  O     -3.967286    -1.374015    -0.172374
  H     -1.437098    -1.114159    -1.295054
  H      1.178918    -1.183985    -1.217760
  H      4.746655    -4.662843     0.190626
  H      6.730398    -2.869888    -0.191639
  H      7.020443     2.386106    -0.792297
  H      5.261008     4.389163    -0.396885
  H     -4.783386     4.659542     0.469359
  H     -6.717620     2.891298    -0.090582
  H     -6.967487    -2.280050    -1.121446
  H     -5.221749    -4.345443    -0.700915
  H     -1.132032     0.746787     1.141835
  H      1.539753     0.686532     0.957564
  H     -0.301220    -3.920833     1.488174
  N      2.235289    -4.768155     0.995347
  H      2.774575    -4.846577     1.844404
  H      1.371358    -5.284654     1.009058
  O      7.120691    -0.252247    -0.671749
  H      7.265651    -0.971111    -1.294680
  N      2.709721     4.816301    -0.024096
  H      2.398246     5.162838    -0.922992
  H      2.243501     5.311033     0.724566
  N     -2.210211     4.946485     0.525181
  H     -1.544114     5.328929     1.180900
  H     -2.156334     5.418839    -0.367531
  O     -7.095114     0.406912    -0.703001
  H     -7.576000    -0.162493    -0.093179
  N     -2.833330    -4.712375     0.632267
  H     -1.994162    -5.268791     0.680012
  H     -3.424572    -4.808787     1.445228
  H      0.216989     4.512729    -0.086726
  H      3.085577    -0.806405     0.010063
  H     -3.015906     0.852316    -0.065920
68
id_28_30_maxcontrast_3_NH_O_CNOO_CCN_CNHH SCF Done: -2229.53363682 A.U.
  C     -0.757220    -3.011014     0.126415
  C     -0.363469    -2.027001    -0.842308
  C      0.983470    -1.885859    -0.790212
  C      1.497069    -2.773110     0.236488
  C      2.817188    -2.990916     0.603792
  C      3.943291    -2.297589    -0.004599
  C      5.112792    -2.793542    -0.546967
  C      5.874030    -1.707407    -0.997422
  C      5.163551    -0.551695    -0.721424
  C      5.587945     0.812881    -0.896344
  C      4.898402     1.953357    -0.629462
  C      5.359980     3.310684    -0.661186
  C      4.344746     4.098791    -0.268809
  C      3.201746     3.264197    -0.021880
  C      1.942250     3.669072     0.262055
  C      0.772371     2.840539     0.467884
  C      0.535650     1.498085     0.738481
  C     -0.854724     1.319371     0.851896
  C     -1.460006     2.557108     0.650028
  C     -2.849549     2.963452     0.655019
  C     -3.940643     2.218980     0.311604
  C     -5.315334     2.662827     0.133610
  C     -6.028673     1.649703    -0.379278
  C     -5.171597     0.490281    -0.498476
  C     -5.571645    -0.750258    -0.912547
  C     -4.838248    -1.985370    -0.863322
  C     -5.258482    -3.258402    -1.128140
  C     -4.205982    -4.114711    -0.743397
  C     -3.195309    -3.322265    -0.285449
  C     -1.924846    -3.702203     0.284492
  N      0.415736    -3.396678     0.764810
  N      3.983873    -0.928770    -0.130476
  O      3.581647     1.948086    -0.221525
  N     -0.450063     3.448119     0.423319
  N     -3.924056     0.888160    -0.069483
  O     -3.568092    -2.005934    -0.365814
  H     -1.036136    -1.540437    -1.530997
  H      1.595003    -1.256446    -1.415372
  H      5.381389    -3.834774    -0.583946
  H      6.846449    -1.740897    -1.462032
  H      6.362709     3.597168    -0.934853
  H      4.328979     5.168076    -0.148497
  H     -5.668231     3.650535     0.368165
  H     -7.072378     1.653507    -0.650316
  H     -6.220506    -3.530957    -1.529309
  H     -4.172689    -5.189290    -0.814166
  H     -1.346543     0.400199     1.129847
  H      1.284009     0.738753     0.881099
  H      0.557776    -4.018831     1.552036
  N      3.117916    -4.024247     1.538911
  O      2.179622    -4.598382     2.126542
  O      4.279483    -4.326862     1.743532
  C      6.923216     0.996631    -1.369863
  N      7.994196     1.149201    -1.758281
  N      1.773275     5.084066     0.310674
  H      1.526134     5.511956    -0.571877
  H      1.164836     5.403444     1.051217
  N     -3.128221     4.363734     0.994192
  O     -2.356063     5.221592     0.582428
  O     -4.104366     4.617007     1.668146
  C     -6.919919    -0.880322    -1.360335
  N     -8.001936    -1.002532    -1.728941
  N     -1.947878    -4.904612     0.942862
  H     -1.087527    -5.372268     1.172000
  H     -2.771721    -5.181947     1.448006
  H     -0.625251     4.414587     0.199626
  H      3.318798    -0.279877     0.256634
  H     -3.105147     0.302581    -0.098901
68
id_28_30_maxcontrast_3_NH_O_CNOO_CCN_CNOO SCF Done: -2527.81059169 A.U.
  C     -0.813656    -3.062392    -0.409215
  C     -0.095957    -2.305950    -1.436910
  C      1.204028    -2.295182    -1.116334
  C      1.379033    -3.032913     0.137041
  C      2.554875    -3.226115     0.793610
  C      3.808827    -2.610186     0.400746
  C      5.057599    -3.165518     0.197932
  C      5.908014    -2.148684    -0.247479
  C      5.172944    -0.974854    -0.300056
  C      5.640992     0.328874    -0.694756
  C      4.956520     1.497561    -0.776338
  C      5.431580     2.785544    -1.184510
  C      4.404342     3.646691    -1.124466
  C      3.248263     2.922457    -0.655136
  C      1.996266     3.354452    -0.362972
  C      0.865515     2.594747     0.129957
  C      0.598179     1.234161     0.070119
  C     -0.687329     1.029381     0.608260
  C     -1.187494     2.270102     0.983557
  C     -2.509769     2.665298     1.464304
  C     -3.683385     2.169561     0.970920
  C     -5.051975     2.675435     1.094060
  C     -5.832725     1.997274     0.239137
  C     -5.035733     0.969122    -0.404823
  C     -5.445075     0.015074    -1.287074
  C     -4.649411    -1.132257    -1.672897
  C     -4.756652    -2.056763    -2.666916
  C     -3.759417    -3.039033    -2.408751
  C     -3.108629    -2.655452    -1.284115
  C     -2.153681    -3.283123    -0.380413
  N      0.127844    -3.479895     0.485746
  N      3.891995    -1.270752     0.086181
  O      3.618875     1.609795    -0.459341
  N     -0.229199     3.191427     0.687586
  N     -3.757358     1.122588     0.086011
  O     -3.631810    -1.470044    -0.838623
  H     -0.568394    -1.872790    -2.303844
  H      2.013971    -1.859656    -1.678309
  H      5.307245    -4.200269     0.353548
  H      6.949170    -2.241138    -0.511420
  H      6.448507     2.988439    -1.480048
  H      4.408423     4.692228    -1.372832
  H     -5.336505     3.481764     1.745067
  H     -6.885333     2.144328     0.054036
  H     -5.481499    -2.048633    -3.464362
  H     -3.579164    -3.945685    -2.962754
  H     -1.171305     0.075509     0.750869
  H      1.239655     0.487501    -0.363329
  H     -0.079403    -4.026891     1.311125
  N      2.600617    -4.150039     1.931427
  O      1.539496    -4.523709     2.410452
  O      3.687787    -4.501895     2.331328
  C      7.020427     0.399183    -1.066816
  N      8.127356     0.455273    -1.368154
  N      1.778071     4.793747    -0.587975
  O      2.246301     5.303877    -1.584836
  O      1.131535     5.400028     0.248118
  N     -2.596275     3.781007     2.394825
  O     -1.666260     4.574304     2.421743
  O     -3.577625     3.872817     3.107921
  C     -6.765025     0.090873    -1.814901
  N     -7.821964     0.152336    -2.262815
  N     -2.754584    -4.052841     0.700348
  O     -2.013668    -4.562667     1.532921
  O     -3.963456    -4.149846     0.711640
  H     -0.286574     4.164470     0.955978
  H      3.188400    -0.577702     0.292167
  H     -2.971058     0.573064    -0.217307
68
id_28_30_maxcontrast_3_NH_O_CNOO_COH_CNHH SCF Done: -2195.52547465 A.U.
  C     -0.499620    -3.047389    -0.099189
  C     -0.066047    -2.049219    -1.035393
  C      1.259934    -1.838986    -0.855053
  C      1.713644    -2.671175     0.243984
  C      2.987915    -2.764360     0.790428
  C      4.126710    -1.987449     0.319692
  C      5.435156    -2.367271     0.093151
  C      6.133568    -1.246953    -0.381203
  C      5.243975    -0.189142    -0.445990
  C      5.517635     1.156520    -0.867573
  C      4.689639     2.220488    -0.886453
  C      4.987905     3.567669    -1.269766
  C      3.884735     4.308522    -1.071644
  C      2.845572     3.441470    -0.579060
  C      1.566019     3.773159    -0.291329
  C      0.499606     2.871302     0.089905
  C      0.376078     1.494743     0.205899
  C     -0.953010     1.209056     0.579845
  C     -1.633951     2.416968     0.684766
  C     -3.032072     2.704363     0.966168
  C     -4.082592     1.897703     0.584251
  C     -5.512964     2.155942     0.608390
  C     -6.137953     1.165448    -0.055305
  C     -5.161292     0.191768    -0.472612
  C     -5.423695    -0.985076    -1.097319
  C     -4.573503    -2.131088    -1.221328
  C     -4.883122    -3.376950    -1.691169
  C     -3.802073    -4.213140    -1.339123
  C     -2.885133    -3.427676    -0.703372
  C     -1.642858    -3.791535    -0.056102
  N      0.625168    -3.371478     0.650910
  N      4.023639    -0.656993    -0.023137
  O      3.364781     2.166200    -0.465688
  N     -0.729635     3.396115     0.378468
  N     -3.932456     0.681394    -0.034709
  O     -3.342748    -2.142229    -0.635729
  H     -0.691877    -1.603497    -1.792487
  H      1.894456    -1.189931    -1.434654
  H      5.832808    -3.348707     0.277870
  H      7.185796    -1.206345    -0.614206
  H      5.951106     3.879807    -1.637727
  H      3.732000     5.359053    -1.245895
  H     -5.961645     3.007594     1.083489
  H     -7.204421     1.072183    -0.192006
  H     -5.797120    -3.642336    -2.193577
  H     -3.687659    -5.265728    -1.539521
  H     -1.341540     0.229696     0.813513
  H      1.154284     0.777250     0.025253
  H      0.707377    -3.945950     1.481893
  N      3.236206    -3.741610     1.797241
  O      2.276510    -4.382209     2.270565
  O      4.378031    -3.937644     2.175760
  O      6.808825     1.412348    -1.266207
  H      7.121899     0.660733    -1.778200
  N      1.269410     5.170278    -0.418638
  H      0.480277     5.352358    -1.026264
  H      1.118217     5.626129     0.473433
  N     -3.363912     3.973400     1.568776
  O     -2.568284     4.904370     1.447921
  O     -4.412500     4.093019     2.182037
  O     -6.678584    -1.256352    -1.573333
  H     -7.101347    -0.440027    -1.851530
  N     -1.670129    -5.018291     0.558576
  H     -0.809275    -5.432927     0.874507
  H     -2.514815    -5.324194     1.011469
  H     -0.959379     4.372226     0.471873
  H      3.244910    -0.051028     0.182862
  H     -3.039574     0.297653    -0.300097
70
id_28_30_maxcontrast_3_NH_O_COH_CCHHH_CNOO SCF Done: -2163.42419884 A.U.
  C      2.124310    -2.461233     0.267251
  C      1.351996    -1.324416     0.711468
  C      0.042293    -1.571149     0.464168
  C     -0.071356    -2.853077    -0.173161
  C     -1.103117    -3.575062    -0.699695
  C     -2.520357    -3.359945    -0.632870
  C     -3.469339    -4.289939    -1.037747
  C     -4.726170    -3.773916    -0.733773
  C     -4.549674    -2.514892    -0.169730
  C     -5.582955    -1.626543     0.293235
  C     -5.430404    -0.306365     0.543466
  C     -6.364398     0.667330     1.018613
  C     -5.758720     1.868233     1.055032
  C     -4.410467     1.691182     0.588352
  C     -3.410122     2.589898     0.332871
  C     -2.129922     2.302045    -0.283062
  C     -1.639305     1.136313    -0.862380
  C     -0.300099     1.365126    -1.237465
  C      0.011212     2.670074    -0.892943
  C      1.139945     3.551608    -1.104827
  C      2.464336     3.336350    -0.938933
  C      3.463304     4.374968    -1.097265
  C      4.645684     3.904521    -0.678296
  C      4.491182     2.525850    -0.238123
  C      5.450165     1.747669     0.332351
  C      5.305304     0.375169     0.733004
  C      6.182295    -0.421659     1.416196
  C      5.626940    -1.718504     1.460343
  C      4.437861    -1.665697     0.800756
  C      3.488231    -2.682752     0.405180
  N      1.235298    -3.330594    -0.278458
  N     -3.195836    -2.282011    -0.116060
  O     -4.230142     0.364039     0.310045
  N     -1.105550     3.208540    -0.318145
  N      3.152142     2.218322    -0.478617
  O      4.216853    -0.374508     0.365908
  H      1.768106    -0.449845     1.182273
  H     -0.762355    -0.889930     0.683264
  H     -3.238010    -5.240052    -1.486931
  H     -5.673694    -4.253571    -0.912749
  H     -7.384263     0.464404     1.298135
  H     -6.177906     2.806209     1.364531
  H      3.232759     5.359823    -1.466170
  H      5.571841     4.452989    -0.661354
  H      7.129711    -0.115714     1.825376
  H      6.059522    -2.602453     1.890702
  H      0.349829     0.675552    -1.750996
  H     -2.209449     0.242410    -1.040880
  H      1.555129    -4.283861    -0.423494
  O     -0.817218    -4.739815    -1.346962
  H      0.054017    -4.685382    -1.753334
  N     -3.686093     3.971231     0.710352
  O     -4.500021     4.199253     1.587210
  O     -3.072687     4.858403     0.130490
  O      0.774530     4.875744    -1.340672
  H      0.171606     4.897682    -2.091569
  N      4.008424    -3.982656     0.130781
  O      3.251750    -4.849088    -0.347825
  O      5.174621    -4.229491     0.385308
  H     -1.195927     4.179400    -0.062407
  H     -2.795840    -1.435283     0.253192
  H      2.742774     1.326667    -0.259967
  C      6.826434     2.304011     0.608001
  H      6.928733     3.337810     0.293448
  H      7.050184     2.270149     1.678136
  H      7.596438     1.720169     0.096918
  C     -6.941034    -2.256054     0.470293
  H     -6.881661    -3.118600     1.136239
  H     -7.670389    -1.562878     0.879150
  H     -7.325649    -2.606662    -0.490365
68
id_28_30_maxcontrast_3_NH_O_COH_CCN_CCHHH SCF Done: -1938.88583680 A.U.
  C     -1.554494    -2.858337     0.202067
  C     -1.090279    -1.704677    -0.547581
  C      0.259575    -1.724749    -0.607335
  C      0.734374    -2.886379     0.108139
  C      1.964267    -3.428456     0.284767
  C      3.258545    -2.920864    -0.075908
  C      4.385728    -3.686843    -0.341161
  C      5.455175    -2.814902    -0.567536
  C      4.979579    -1.521094    -0.428645
  C      5.745088    -0.304199    -0.503551
  C      5.338720     0.976719    -0.279116
  C      6.117435     2.176716    -0.319145
  C      5.296299     3.203954    -0.036141
  C      3.972627     2.688792     0.177034
  C      2.814600     3.347678     0.412154
  C      1.521045     2.731216     0.567406
  C      1.082331     1.452795     0.894204
  C     -0.323044     1.459673     0.916163
  C     -0.742043     2.745070     0.595563
  C     -2.005474     3.403507     0.402733
  C     -3.227499     2.892336     0.114237
  C     -4.397062     3.691491    -0.175439
  C     -5.416865     2.871567    -0.483426
  C     -4.958760     1.504329    -0.378277
  C     -5.732054     0.385793    -0.561248
  C     -5.363733    -0.987733    -0.377226
  C     -6.138620    -2.111702    -0.364374
  C     -5.289852    -3.186332    -0.033111
  C     -4.026331    -2.680510     0.128349
  C     -2.802285    -3.335874     0.475394
  N     -0.402242    -3.515435     0.590672
  N      3.638114    -1.601024    -0.141866
  O      4.046393     1.304347     0.037358
  N      0.389877     3.495715     0.419250
  N     -3.626817     1.566076    -0.031592
  O     -4.066291    -1.320726    -0.088027
  H     -1.743344    -0.983892    -1.010777
  H      0.885843    -1.016612    -1.126986
  H      4.402740    -4.762842    -0.409297
  H      6.472567    -3.077249    -0.808417
  H      7.171239     2.206560    -0.543868
  H      5.570700     4.243903     0.011960
  H     -4.393623     4.768018    -0.159578
  H     -6.422810     3.143007    -0.761263
  H     -7.198144    -2.141902    -0.558357
  H     -5.568796    -4.222875     0.051612
  H     -0.951023     0.625779     1.182188
  H      1.718882     0.625366     1.157249
  H     -0.361187    -4.418820     1.027377
  O      1.961990    -4.690290     0.842559
  H      2.785740    -4.813647     1.324815
  C      7.127580    -0.462848    -0.822552
  N      8.241350    -0.587824    -1.079118
  O     -1.912262     4.795315     0.366764
  H     -1.759881     5.112459     1.263796
  C     -7.096609     0.598100    -0.913390
  N     -8.200102     0.757976    -1.197075
  H      0.349200     4.435360     0.060393
  H      3.057657    -0.802748     0.059131
  H     -3.071748     0.749165     0.161348
  C     -2.913492    -4.679839     1.152249
  H     -2.544666    -5.490820     0.515101
  H     -2.330523    -4.698041     2.079054
  H     -3.940215    -4.910368     1.426180
  C      2.834647     4.856499     0.459908
  H      2.375957     5.287539    -0.436388
  H      2.279859     5.220540     1.327230
  H      3.840949     5.259161     0.525140
64
id_28_30_maxcontrast_3_NH_O_COH_CCN_CCN SCF Done: -2044.74081846 A.U.
  C     -1.562880    -2.804678     0.071241
  C     -1.052294    -1.651437    -0.638623
  C      0.298486    -1.730893    -0.680347
  C      0.707661    -2.926457     0.011445
  C      1.912701    -3.523345     0.203211
  C      3.227789    -3.041837    -0.111795
  C      4.340838    -3.831694    -0.374942
  C      5.432101    -2.983466    -0.565770
  C      4.984422    -1.679445    -0.407615
  C      5.778360    -0.482925    -0.454295
  C      5.388353     0.803804    -0.243083
  C      6.165009     2.003696    -0.276729
  C      5.335480     3.035644    -0.026506
  C      4.019580     2.504997     0.161811
  C      2.856086     3.176335     0.382977
  C      1.526314     2.644383     0.548836
  C      1.027825     1.398685     0.904745
  C     -0.374492     1.484339     0.924827
  C     -0.722666     2.784434     0.575534
  C     -1.955388     3.500399     0.387501
  C     -3.194210     3.024182     0.114752
  C     -4.350933     3.850475    -0.151114
  C     -5.392711     3.054017    -0.445153
  C     -4.959994     1.675840    -0.359124
  C     -5.753347     0.572795    -0.542559
  C     -5.400175    -0.809059    -0.386381
  C     -6.189681    -1.922309    -0.369319
  C     -5.344646    -3.019064    -0.101567
  C     -4.077507    -2.527323     0.022299
  C     -2.852557    -3.215630     0.325894
  N     -0.463945    -3.522780     0.451493
  N      3.637316    -1.731567    -0.145466
  O      4.082594     1.137622     0.043186
  N      0.445327     3.466760     0.373467
  N     -3.623247     1.708102    -0.031949
  O     -4.094684    -1.166591    -0.152664
  H     -1.672165    -0.893672    -1.087990
  H      0.961733    -1.039947    -1.176668
  H      4.334569    -4.905973    -0.468467
  H      6.445909    -3.265935    -0.798911
  H      7.223653     2.032795    -0.478834
  H      5.575862     4.085674     0.020135
  H     -4.324413     4.926630    -0.125140
  H     -6.398217     3.347660    -0.701238
  H     -7.256317    -1.933032    -0.521422
  H     -5.621866    -4.056480    -0.011669
  H     -1.048282     0.695931     1.216848
  H      1.619336     0.543895     1.186290
  H     -0.489345    -4.417350     0.916190
  O      1.850125    -4.788077     0.721149
  H      2.668744    -4.983767     1.188317
  C      7.165775    -0.668983    -0.740574
  N      8.281593    -0.817390    -0.970918
  C      2.957292     4.601254     0.396503
  N      2.989164     5.750834     0.400427
  O     -1.810231     4.881126     0.336423
  H     -1.566220     5.202570     1.211846
  C     -7.121011     0.808824    -0.866925
  N     -8.226683     0.988704    -1.128114
  C     -2.995279    -4.495949     0.927025
  N     -3.052749    -5.539191     1.411882
  H      0.473222     4.413183     0.023065
  H      3.074205    -0.925698     0.074780
  H     -3.076102     0.878925     0.125295
62
id_28_30_maxcontrast_3_NH_O_COH_CCN_CF SCF Done: -2058.77995346 A.U.
  C     -1.274734    -2.847395     0.061355
  C     -0.801285    -1.648887    -0.595156
  C      0.550064    -1.679215    -0.622232
  C      1.003061    -2.886809     0.028315
  C      2.237047    -3.414664     0.230312
  C      3.523813    -2.837682    -0.034089
  C      4.709661    -3.529319    -0.246945
  C      5.733588    -2.589790    -0.404687
  C      5.171335    -1.329135    -0.280844
  C      5.844013    -0.058694    -0.344264
  C      5.308788     1.185316    -0.197683
  C      5.943813     2.465580    -0.286554
  C      4.998561     3.409649    -0.108944
  C      3.751297     2.742586     0.099056
  C      2.533815     3.289040     0.280195
  C      1.246278     2.720342     0.504179
  C      0.809083     1.472663     0.926454
  C     -0.593854     1.499563     0.950130
  C     -1.001784     2.764345     0.538543
  C     -2.274426     3.399848     0.335688
  C     -3.479053     2.826940     0.098164
  C     -4.709675     3.544193    -0.145650
  C     -5.688882     2.653548    -0.385397
  C     -5.134327     1.320710    -0.291494
  C     -5.827351     0.143802    -0.428794
  C     -5.329308    -1.191603    -0.269838
  C     -5.995767    -2.381840    -0.189003
  C     -5.028189    -3.381687     0.034600
  C     -3.813762    -2.755763     0.068094
  C     -2.525863    -3.312555     0.289222
  N     -0.147340    -3.549317     0.425615
  N      3.824595    -1.497218    -0.064336
  O      3.969313     1.378043     0.055676
  N      0.132519     3.488530     0.292627
  N     -3.797879     1.476133    -0.008311
  O     -3.981305    -1.407449    -0.116914
  H     -1.439950    -0.893829    -1.023053
  H      1.190508    -0.944971    -1.084807
  H      4.798278    -4.600612    -0.332112
  H      6.775516    -2.786067    -0.599575
  H      6.996121     2.603580    -0.475731
  H      5.116270     4.480548    -0.119046
  H     -4.777683     4.618980    -0.137825
  H     -6.724945     2.853542    -0.607901
  H     -7.063133    -2.504126    -0.271890
  H     -5.185724    -4.439998     0.153761
  H     -1.231446     0.698526     1.286195
  H      1.438837     0.654539     1.232290
  H     -0.148512    -4.465070     0.839802
  O      2.244473    -4.702966     0.715061
  H      3.042920    -4.832851     1.236526
  C      7.248804    -0.104419    -0.591742
  N      8.380576    -0.138470    -0.790416
  F      2.503652     4.646898     0.189272
  O     -2.222091     4.784630     0.244174
  H     -1.979566     5.141554     1.105957
  C     -7.223096     0.240482    -0.696652
  N     -8.351465     0.308264    -0.910477
  F     -2.593104    -4.576893     0.801137
  H      0.131124     4.416723    -0.099224
  H      3.191812    -0.740801     0.137527
  H     -3.165507     0.701865     0.102497
62
id_28_30_maxcontrast_3_NH_O_COH_CCN_CH SCF Done: -1860.28894217 A.U.
  C     -1.178468    -2.941128     0.168828
  C     -0.780650    -1.715411    -0.497706
  C      0.568453    -1.656668    -0.548905
  C      1.106650    -2.828742     0.101601
  C      2.371810    -3.281123     0.291527
  C      3.625371    -2.644850     0.002926
  C      4.836540    -3.288219    -0.219939
  C      5.817979    -2.308543    -0.398413
  C      5.204921    -1.071681    -0.276872
  C      5.827872     0.223387    -0.352200
  C      5.248524     1.446616    -0.201448
  C      5.840855     2.747693    -0.296255
  C      4.861562     3.653007    -0.113152
  C      3.630479     2.951028     0.104586
  C      2.400569     3.466728     0.290324
  C      1.148114     2.814390     0.503277
  C      0.777864     1.542244     0.921261
  C     -0.624666     1.483836     0.955695
  C     -1.109189     2.722090     0.549926
  C     -2.414144     3.281035     0.336292
  C     -3.588421     2.647280     0.097285
  C     -4.847001     3.305458    -0.167657
  C     -5.783658     2.369051    -0.404209
  C     -5.172879     1.064106    -0.284481
  C     -5.814987    -0.143030    -0.405737
  C     -5.268950    -1.455581    -0.221139
  C     -5.898751    -2.664140    -0.117358
  C     -4.900486    -3.621804     0.142082
  C     -3.698247    -2.964668     0.170893
  C     -2.399138    -3.489725     0.406276
  N      0.005927    -3.559279     0.514922
  N      3.868974    -1.293249    -0.041992
  O      3.908424     1.593920     0.060258
  N     -0.017617     3.514954     0.310928
  N     -3.845775     1.282411     0.006298
  O     -3.917139    -1.625353    -0.052783
  H     -1.473574    -1.007078    -0.921021
  H      1.154464    -0.885819    -1.024194
  H      4.968580    -4.355604    -0.297366
  H      6.864937    -2.462547    -0.603948
  H      6.886411     2.921077    -0.493444
  H      4.946437     4.728340    -0.126598
  H     -4.962024     4.376134    -0.177840
  H     -6.824893     2.520248    -0.640594
  H     -6.960951    -2.822005    -0.206789
  H     -5.031808    -4.682371     0.282186
  H     -1.211876     0.645378     1.292409
  H      1.456220     0.763501     1.226820
  H      0.090084    -4.455541     0.962017
  O      2.457343    -4.563335     0.789884
  H      3.270281    -4.641688     1.299083
  C      7.231403     0.228657    -0.612025
  N      8.361886     0.236035    -0.820691
  O     -2.435204     4.668800     0.232451
  H     -2.238994     5.041714     1.099099
  C     -7.211570    -0.105025    -0.685763
  N     -8.340036    -0.084361    -0.909121
  H     -0.095332     4.419303    -0.126521
  H      3.206477    -0.560340     0.153526
  H     -3.185891     0.537189     0.151917
  H      2.367733     4.549851     0.240644
  H     -2.413730    -4.495184     0.812619
66
id_28_30_maxcontrast_3_NH_O_COH_CCN_CNHH SCF Done: -1970.98053920 A.U.
  C     -1.490477    -2.857660     0.122911
  C     -1.025358    -1.715169    -0.633197
  C      0.327374    -1.727561    -0.671308
  C      0.800554    -2.875017     0.067909
  C      2.032417    -3.393778     0.299429
  C      3.330454    -2.882941    -0.039478
  C      4.470267    -3.643485    -0.265347
  C      5.535096    -2.766042    -0.496227
  C      5.044725    -1.474248    -0.398023
  C      5.796553    -0.248878    -0.470035
  C      5.355791     1.024500    -0.259885
  C      6.104397     2.243253    -0.224033
  C      5.244206     3.240985     0.064610
  C      3.935696     2.681581     0.188566
  C      2.759002     3.333514     0.367630
  C      1.462135     2.731107     0.542355
  C      1.018661     1.486003     0.968701
  C     -0.387472     1.494502     0.956857
  C     -0.798869     2.749770     0.524485
  C     -2.059484     3.400585     0.295805
  C     -3.289279     2.876900     0.070207
  C     -4.477325     3.659942    -0.183478
  C     -5.508412     2.824533    -0.400433
  C     -5.032414     1.464536    -0.287108
  C     -5.797325     0.333215    -0.422687
  C     -5.386835    -1.032718    -0.285531
  C     -6.124789    -2.182868    -0.308272
  C     -5.229605    -3.245983    -0.080185
  C     -3.982727    -2.700341     0.061880
  C     -2.741798    -3.355472     0.346007
  N     -0.340519    -3.524903     0.513068
  N      3.698233    -1.561656    -0.133728
  O      4.039301     1.309591     0.000463
  N      0.338208     3.483513     0.304480
  N     -3.686464     1.545062    -0.007762
  O     -4.068535    -1.334304    -0.059758
  H     -1.675848    -1.010008    -1.124920
  H      0.956973    -1.026231    -1.196271
  H      4.499090    -4.720614    -0.308699
  H      6.559490    -3.023632    -0.711445
  H      7.169365     2.301422    -0.380174
  H      5.462137     4.286590     0.204458
  H     -4.481364     4.736478    -0.200282
  H     -6.531537     3.080796    -0.624862
  H     -7.188800    -2.236698    -0.470159
  H     -5.443454    -4.300061    -0.044102
  H     -1.024072     0.686033     1.277396
  H      1.649305     0.680768     1.307140
  H     -0.295765    -4.270928     1.184185
  O      2.026849    -4.639422     0.898754
  H      2.850264    -4.742154     1.386271
  C      7.189845    -0.384791    -0.742850
  N      8.313538    -0.491235    -0.963200
  N      2.828988     4.742405     0.351547
  H      3.063187     5.178766    -0.526613
  H      2.107348     5.225431     0.860636
  O     -1.964047     4.786856     0.177358
  H     -1.766983     5.151609     1.047236
  C     -7.182217     0.520727    -0.700708
  N     -8.302117     0.661867    -0.923385
  N     -2.910200    -4.674043     0.819722
  H     -2.126458    -5.289226     0.669118
  H     -3.312136    -4.768214     1.741774
  H      0.320189     4.367127    -0.178212
  H      3.109646    -0.764424     0.047001
  H     -3.103520     0.736101     0.129402
66
id_28_30_maxcontrast_3_NH_O_COH_CCN_CNOO SCF Done: -2269.27320329 A.U.
  C      2.008849     2.634938    -0.267957
  C      1.301259     1.426522    -0.622601
  C     -0.017586     1.609046    -0.367053
  C     -0.201682     2.922658     0.181934
  C     -1.272809     3.611449     0.677528
  C     -2.668866     3.290503     0.652129
  C     -3.680604     4.137445     1.090926
  C     -4.899690     3.520009     0.828392
  C     -4.631084     2.285063     0.252242
  C     -5.592818     1.309248    -0.180851
  C     -5.400020    -0.010185    -0.452040
  C     -6.330175    -0.988864    -0.911698
  C     -5.683497    -2.167879    -1.001377
  C     -4.326380    -1.956064    -0.580117
  C     -3.283539    -2.814393    -0.369758
  C     -2.010768    -2.488738     0.232920
  C     -1.560961    -1.305826     0.817452
  C     -0.218020    -1.486305     1.188762
  C      0.138937    -2.780206     0.839647
  C      1.308289    -3.603974     1.044312
  C      2.616471    -3.285745     0.925251
  C      3.698606    -4.233108     1.086537
  C      4.846627    -3.642753     0.721189
  C      4.562126    -2.279645     0.315634
  C      5.485282    -1.405675    -0.197178
  C      5.317652    -0.040906    -0.624083
  C      6.191237     0.770174    -1.285736
  C      5.582428     2.039618    -1.379495
  C      4.367994     1.950179    -0.766913
  C      3.356274     2.927285    -0.434297
  N      1.072088     3.484605     0.228831
  N     -3.268217     2.157837     0.153793
  O     -4.181603    -0.623534    -0.275551
  N     -0.956441    -3.359893     0.267232
  N      3.211596    -2.094899     0.501437
  O      4.185209     0.657214    -0.311777
  H      1.762407     0.553576    -1.051849
  H     -0.779604     0.865760    -0.528780
  H     -3.515200     5.101845     1.538732
  H     -5.885400     3.905183     1.033485
  H     -7.365341    -0.784922    -1.134331
  H     -6.083260    -3.113461    -1.315472
  H      3.549043    -5.245935     1.420213
  H      5.834545    -4.074205     0.700227
  H      7.165777     0.482083    -1.643536
  H      5.994041     2.929599    -1.816622
  H      0.404947    -0.776169     1.707915
  H     -2.162436    -0.433446     0.998241
  H      1.334347     4.461753     0.319632
  O     -1.060008     4.829936     1.245910
  H     -0.188244     4.859082     1.654145
  C     -6.935885     1.778928    -0.318368
  N     -8.017353     2.151946    -0.423279
  N     -3.509574    -4.200396    -0.785284
  O     -4.328760    -4.429347    -1.652596
  O     -2.848901    -5.074137    -0.241374
  O      1.033302    -4.947026     1.234630
  H      0.382792    -5.037510     1.939831
  C      6.811023    -1.906973    -0.354669
  N      7.881420    -2.305236    -0.492594
  N      3.797846     4.274582    -0.244441
  O      2.992437     5.118577     0.187572
  O      4.944347     4.573294    -0.524112
  H     -1.008609    -4.325892    -0.017849
  H     -2.810185     1.374695    -0.280858
  H      2.730630    -1.236627     0.291416
64
id_28_30_maxcontrast_3_NH_O_COH_CCN_COH SCF Done: -2010.73134263 A.U.
  C     -1.365491    -2.853107    -0.029703
  C     -0.877909    -1.654480    -0.668193
  C      0.475564    -1.689124    -0.687611
  C      0.920704    -2.898818    -0.037352
  C      2.145834    -3.414383     0.236714
  C      3.450143    -2.855445     0.025406
  C      4.632934    -3.574502    -0.095394
  C      5.681528    -2.660440    -0.235863
  C      5.138482    -1.386397    -0.193574
  C      5.844493    -0.135318    -0.266311
  C      5.338844     1.128780    -0.176147
  C      6.024793     2.380553    -0.250581
  C      5.103548     3.359663    -0.131199
  C      3.821461     2.749595     0.020409
  C      2.605960     3.338904     0.124959
  C      1.334230     2.738277     0.384207
  C      0.917842     1.493919     0.842887
  C     -0.483424     1.509099     0.905961
  C     -0.913137     2.766334     0.487774
  C     -2.191320     3.406589     0.343136
  C     -3.413720     2.851042     0.160985
  C     -4.641469     3.593466    -0.007034
  C     -5.646973     2.724759    -0.215693
  C     -5.112176     1.381834    -0.178654
  C     -5.835124     0.223098    -0.320197
  C     -5.364099    -1.127752    -0.235238
  C     -6.062092    -2.303372    -0.208565
  C     -5.118457    -3.336330    -0.054793
  C     -3.885293    -2.746851    -0.008751
  C     -2.611945    -3.361282     0.164545
  N     -0.236513    -3.595401     0.293512
  N      3.778190    -1.521995    -0.042935
  O      3.999916     1.372410     0.006527
  N      0.207132     3.489256     0.191051
  N     -3.761358     1.507370     0.045660
  O     -4.021836    -1.384913    -0.116193
  H     -1.507996    -0.897139    -1.105894
  H      1.120036    -0.955120    -1.145318
  H      4.706069    -4.649671    -0.133292
  H      6.728585    -2.882166    -0.364462
  H      7.091215     2.479539    -0.371543
  H      5.295650     4.421367    -0.112166
  H     -4.689246     4.668753     0.025919
  H     -6.688952     2.946545    -0.382788
  H     -7.133597    -2.392063    -0.279886
  H     -5.297317    -4.394861     0.019216
  H     -1.106369     0.707368     1.267386
  H      1.563108     0.686650     1.144857
  H     -0.227388    -4.310003     1.002942
  O      2.126884    -4.692466     0.757440
  H      2.906500    -4.806544     1.310047
  C      7.256500    -0.222668    -0.448008
  N      8.395360    -0.286923    -0.593875
  O      2.508212     4.703307    -0.023765
  H      3.202817     5.020483    -0.606936
  O     -2.135200     4.792075     0.262133
  H     -1.800449     5.134658     1.098486
  C     -7.237831     0.359415    -0.529126
  N     -8.371677     0.459490    -0.696672
  O     -2.717812    -4.669605     0.599846
  H     -2.129167    -5.210768     0.060563
  H      0.203432     4.419584    -0.195035
  H      3.148157    -0.745835     0.075561
  H     -3.138736     0.719842     0.113290
64
id_28_30_maxcontrast_3_NH_O_COH_CF_CNOO SCF Done: -2283.31305969 A.U.
  C     -2.380732    -2.412133    -0.270765
  C     -1.545713    -1.255820    -0.498294
  C     -0.255502    -1.598698    -0.258086
  C     -0.216897    -2.974798     0.146649
  C      0.768284    -3.818732     0.576550
  C      2.190229    -3.647568     0.585289
  C      3.099154    -4.617777     0.996909
  C      4.381832    -4.122370     0.785782
  C      4.252410    -2.842435     0.262875
  C      5.317163    -1.973842    -0.102826
  C      5.351384    -0.651516    -0.367895
  C      6.449362     0.156617    -0.770309
  C      6.006334     1.426641    -0.883594
  C      4.613218     1.440007    -0.532623
  C      3.700787     2.453271    -0.376704
  C      2.367476     2.307258     0.172572
  C      1.745798     1.208171     0.763244
  C      0.428527     1.575943     1.093371
  C      0.256954     2.898203     0.708172
  C     -0.801835     3.867619     0.849565
  C     -2.139950     3.682685     0.776670
  C     -3.123731     4.741310     0.876116
  C     -4.337724     4.235336     0.605526
  C     -4.198765     2.822340     0.321234
  C     -5.211635     2.027468    -0.087056
  C     -5.299411     0.654432    -0.454109
  C     -6.356196    -0.020655    -0.989033
  C     -5.950556    -1.364706    -1.127707
  C     -4.668156    -1.450346    -0.662020
  C     -3.755889    -2.550766    -0.448361
  N     -1.541111    -3.403114     0.128040
  N      2.912777    -2.563315     0.149453
  O      4.236803     0.153227    -0.242659
  N      1.435272     3.309099     0.155931
  N     -2.854205     2.520591     0.494715
  O     -4.252247    -0.198863    -0.255608
  H     -1.906855    -0.300396    -0.834239
  H      0.579157    -0.921523    -0.330905
  H      2.822665    -5.578336     1.395462
  H      5.318572    -4.613651     0.988280
  H      7.446431    -0.213290    -0.944249
  H      6.567761     2.294472    -1.170744
  H     -2.866245     5.761214     1.106858
  H     -5.280382     4.755917     0.573635
  H     -7.310408     0.409083    -1.240724
  H     -6.531420    -2.184286    -1.503745
  H     -0.293557     0.970147     1.616980
  H      2.220646     0.268638     0.980755
  H     -1.905108    -4.351400     0.127027
  O      0.418328    -5.054998     1.029337
  H     -0.451789    -5.021449     1.441132
  F      6.510528    -2.598174    -0.172451
  N      4.145532     3.780459    -0.776151
  O      5.109533     3.890142    -1.512322
  O      3.521031     4.749909    -0.361573
  O     -0.372686     5.187826     0.916409
  H      0.230976     5.279523     1.661763
  F     -6.420149     2.643179    -0.218204
  N     -4.329715    -3.855787    -0.369642
  O     -3.610559    -4.819583    -0.047996
  O     -5.509873    -4.007358    -0.633107
  H      1.624781     4.249682    -0.153523
  H      2.547776    -1.721041    -0.264373
  H     -2.446205     1.622864     0.303391
64
id_28_30_maxcontrast_3_NH_O_COH_CH_CNOO SCF Done: -2084.82935852 A.U.
  C      2.765993    -1.945379     0.266929
  C      1.742368    -0.960225     0.521043
  C      0.529937    -1.525765     0.290228
  C      0.731677    -2.879936    -0.135484
  C     -0.091540    -3.886911    -0.559934
  C     -1.518484    -3.979954    -0.551259
  C     -2.234577    -5.117914    -0.914810
  C     -3.581749    -4.861922    -0.689727
  C     -3.697374    -3.559112    -0.213033
  C     -4.908240    -2.898530     0.133289
  C     -5.161766    -1.596086     0.370183
  C     -6.388337    -0.973002     0.745275
  C     -6.177436     0.354114     0.852936
  C     -4.800858     0.602173     0.521981
  C     -4.080910     1.758657     0.361286
  C     -2.738625     1.849082    -0.175063
  C     -1.927955     0.876386    -0.757892
  C     -0.692622     1.469219    -1.075027
  C     -0.759384     2.801249    -0.690374
  C      0.112035     3.943124    -0.822160
  C      1.460763     4.003499    -0.737395
  C      2.232177     5.227704    -0.823908
  C      3.513879     4.945942    -0.544242
  C      3.643823     3.528050    -0.267711
  C      4.794118     2.936560     0.134840
  C      5.107264     1.592424     0.477864
  C      6.266676     1.090753     0.999695
  C      6.104665    -0.303474     1.121978
  C      4.852788    -0.602099     0.659534
  C      4.147073    -1.842213     0.432021
  N      2.111239    -3.064250    -0.140130
  N     -2.429215    -3.036782    -0.137735
  O     -4.205862    -0.601749     0.254024
  N     -1.997011     2.999100    -0.150382
  N      2.376081     2.994879    -0.449436
  O      4.225080     0.564001     0.275982
  H      1.932773     0.039748     0.867841
  H     -0.411991    -1.012452     0.388476
  H     -1.786772    -6.022912    -1.286932
  H     -4.409988    -5.531244    -0.860252
  H     -7.313140    -1.503767     0.908953
  H     -6.884226     1.115370     1.121159
  H      1.791491     6.183677    -1.050906
  H      4.343715     5.634872    -0.502721
  H      7.138416     1.670052     1.257353
  H      6.820661    -1.016086     1.482454
  H      0.130842     0.998096    -1.587180
  H     -2.228471    -0.132418    -0.976322
  H      2.639185    -3.932154    -0.151745
  O      0.476145    -5.037215    -1.022001
  H      1.319899    -4.840968    -1.442824
  N     -4.757056     2.991129     0.743330
  O     -5.718347     2.937268     1.489073
  O     -4.322552     4.049443     0.304664
  O     -0.547505     5.165148    -0.892815
  H     -1.153291     5.146002    -1.641796
  N      4.938215    -3.025048     0.332216
  O      4.396589    -4.097347     0.001631
  O      6.129838    -2.972949     0.585842
  H     -2.350728     3.893201     0.152039
  H     -2.226395    -2.122022     0.230478
  H      2.146574     2.029905    -0.288646
  H      5.638719     3.606066     0.236752
  H     -5.772427    -3.547449     0.201171
68
id_28_30_maxcontrast_3_NH_O_COH_CNHH_CNOO SCF Done: -2195.52244507 A.U.
  C     -2.184192    -2.465963    -0.362112
  C     -1.378196    -1.290806    -0.603473
  C     -0.094852    -1.571573    -0.279647
  C     -0.031255    -2.924260     0.204143
  C      0.958718    -3.669620     0.769169
  C      2.367458    -3.400681     0.847358
  C      3.286053    -4.151036     1.569069
  C      4.552171    -3.615307     1.331784
  C      4.400359    -2.537127     0.471572
  C      5.452775    -1.738749    -0.104073
  C      5.332809    -0.457880    -0.560779
  C      6.263107     0.364897    -1.239136
  C      5.727191     1.601475    -1.373072
  C      4.429302     1.576739    -0.765545
  C      3.466355     2.545096    -0.553074
  C      2.210615     2.317130     0.149674
  C      1.731815     1.179261     0.796014
  C      0.426701     1.452791     1.252703
  C      0.122344     2.753270     0.891349
  C     -0.982799     3.642873     1.175527
  C     -2.311811     3.407932     1.094861
  C     -3.334007     4.380619     1.420204
  C     -4.532053     3.880134     1.078052
  C     -4.355553     2.560196     0.501123
  C     -5.326819     1.829605    -0.113331
  C     -5.215733     0.506790    -0.667175
  C     -6.087718    -0.153877    -1.485892
  C     -5.589858    -1.465605    -1.646720
  C     -4.439204    -1.547986    -0.921935
  C     -3.536561    -2.635353    -0.613164
  N     -1.337254    -3.407333     0.136247
  N      3.061038    -2.413376     0.194869
  O      4.203387     0.310395    -0.308517
  N      1.213728     3.250770     0.234055
  N     -2.991778     2.291042     0.613329
  O     -4.190931    -0.330356    -0.323181
  H     -1.757784    -0.362875    -0.994338
  H      0.717064    -0.865056    -0.319532
  H      3.030346    -4.988253     2.195139
  H      5.487852    -3.937331     1.758171
  H      7.227222     0.052003    -1.608841
  H      6.162130     2.458603    -1.846095
  H     -3.114714     5.338865     1.860331
  H     -5.485985     4.364205     1.213814
  H     -6.976316     0.276002    -1.913970
  H     -6.029120    -2.271023    -2.205899
  H     -0.203438     0.798142     1.833159
  H      2.290206     0.277371     0.964843
  H     -1.660640    -4.368489     0.160265
  O      0.648026    -4.868765     1.336949
  H     -0.252235    -4.841176     1.679721
  N      6.686336    -2.359624    -0.116728
  H      6.704409    -3.330079    -0.388057
  H      7.484531    -1.821515    -0.408693
  N      3.755538     3.864897    -1.059609
  O      4.729619     4.042265    -1.775535
  O      3.004088     4.790014    -0.756605
  O     -0.615524     4.956952     1.439972
  H      0.098865     4.949010     2.085724
  N     -6.614764     2.382409    -0.339957
  H     -7.345935     1.955779     0.215420
  H     -6.649370     3.386783    -0.272742
  N     -4.097249    -3.946541    -0.532615
  O     -3.386802    -4.880996    -0.121035
  O     -5.249222    -4.126670    -0.885945
  H      1.311122     4.189688    -0.121366
  H      2.680117    -1.748539    -0.458527
  H     -2.551581     1.471565     0.234669
68
id_28_30_maxcontrast_3_NH_O_COH_CNOO_CNOO SCF Done: -2493.80980264 A.U.
  C      1.301961    -2.901730     0.202731
  C      0.594124    -2.181495     1.246794
  C     -0.730968    -2.254881     0.990590
  C     -0.925543    -3.034426    -0.204160
  C     -2.058823    -3.480716    -0.807018
  C     -3.390441    -3.001071    -0.558334
  C     -4.567832    -3.723299    -0.633974
  C     -5.609507    -2.876012    -0.256211
  C     -5.060885    -1.628129     0.021162
  C     -5.731642    -0.409195     0.375353
  C     -5.255421     0.854720     0.471439
  C     -5.909554     2.079698     0.835394
  C     -4.999338     3.065006     0.791015
  C     -3.741707     2.494591     0.385939
  C     -2.544173     3.077897     0.116385
  C     -1.306552     2.441299    -0.277563
  C     -0.870538     1.137424    -0.074804
  C      0.456848     1.048551    -0.526306
  C      0.820678     2.303192    -0.994707
  C      2.050276     2.898921    -1.474157
  C      3.310395     2.547867    -1.136137
  C      4.521034     3.281615    -1.431245
  C      5.548256     2.708352    -0.779287
  C      5.047345     1.538330    -0.063988
  C      5.685165     0.611321     0.730383
  C      5.050460    -0.616818     1.183975
  C      5.218982    -1.487938     2.217918
  C      4.307067    -2.560570     1.999183
  C      3.629990    -2.286880     0.860461
  C      2.665111    -2.999938     0.036956
  N      0.349818    -3.432570    -0.607784
  N     -3.702679    -1.726056    -0.155964
  O     -3.926762     1.139063     0.220402
  N     -0.266951     3.116990    -0.854802
  N      3.700953     1.498627    -0.316680
  O      4.064040    -1.085105     0.360992
  H      1.077894    -1.701708     2.082122
  H     -1.528600    -1.869473     1.606502
  H     -4.636457    -4.764332    -0.901517
  H     -6.649007    -3.136964    -0.164912
  H     -6.954468     2.165994     1.073812
  H     -5.154357     4.104885     1.011723
  H      4.545766     4.164736    -2.048145
  H      6.576338     3.015774    -0.762525
  H      5.935228    -1.384994     3.011369
  H      4.195569    -3.449812     2.598181
  H      1.062490     0.156878    -0.532190
  H     -1.432865     0.358943     0.407876
  H      0.650120    -3.828100    -1.493079
  O     -2.022102    -4.474194    -1.725910
  H     -1.232843    -5.013756    -1.599084
  N     -7.169579    -0.560054     0.683693
  O     -7.490204    -1.501438     1.376265
  O     -7.939721     0.262907     0.228777
  N     -2.521304     4.542309     0.254239
  O     -3.140645     5.058084     1.159860
  O     -1.869674     5.171406    -0.565451
  O      1.899604     4.077334    -2.176228
  H      1.362939     3.912123    -2.959251
  N      7.052735     0.822872     1.126872
  O      7.708681     1.703503     0.587203
  O      7.495148     0.111826     2.015727
  N      3.203766    -3.709649    -1.080935
  O      2.420417    -4.253885    -1.878208
  O      4.410761    -3.757557    -1.212172
  H     -0.282240     4.104845    -1.061833
  H     -3.082057    -0.932914    -0.210757
  H      3.114268     0.740912    -0.015521
66
id_28_30_maxcontrast_3_NH_O_COH_COH_CNHH SCF Done: -1936.96295371 A.U.
  C     -1.512419    -2.884656    -0.042961
  C     -0.988909    -1.720630    -0.721849
  C      0.362063    -1.750231    -0.678550
  C      0.778157    -2.922352     0.061044
  C      1.984822    -3.423082     0.423721
  C      3.311531    -2.916422     0.203686
  C      4.478519    -3.667821     0.249196
  C      5.558665    -2.801539     0.030521
  C      5.046298    -1.528345    -0.149736
  C      5.789408    -0.327198    -0.401047
  C      5.345996     0.946397    -0.395431
  C      6.078360     2.154487    -0.627595
  C      5.231213     3.187425    -0.466051
  C      3.934163     2.656641    -0.145378
  C      2.775177     3.330932     0.035818
  C      1.492014     2.749497     0.353305
  C      1.069918     1.496810     0.778112
  C     -0.334085     1.525901     0.906160
  C     -0.762800     2.799171     0.562299
  C     -2.034757     3.468691     0.495027
  C     -3.268848     2.948071     0.298918
  C     -4.494681     3.715953     0.228612
  C     -5.518707     2.880704    -0.018276
  C     -5.005643     1.531517    -0.115528
  C     -5.754702     0.430395    -0.375030
  C     -5.342137    -0.933682    -0.455726
  C     -6.084199    -2.052291    -0.724524
  C     -5.219666    -3.158253    -0.575928
  C     -3.989874    -2.664570    -0.242577
  C     -2.779715    -3.372530     0.066592
  N     -0.393901    -3.591435     0.384849
  N      3.675959    -1.615710    -0.044401
  O      4.032941     1.279462    -0.094830
  N      0.362020     3.521813     0.251712
  N     -3.635417     1.623806     0.086010
  O     -4.053859    -1.295014    -0.164500
  H     -1.598865    -0.984332    -1.220262
  H      1.022809    -1.030359    -1.134680
  H      4.524925    -4.736721     0.380818
  H      6.604598    -3.062517     0.033410
  H      7.127071     2.176208    -0.873125
  H      5.427263     4.242412    -0.548644
  H     -4.524389     4.786103     0.346971
  H     -6.560572     3.122865    -0.144875
  H     -7.119417    -2.062422    -1.021598
  H     -5.441321    -4.201705    -0.721497
  H     -0.954112     0.719024     1.262665
  H      1.717791     0.672942     1.023367
  H     -0.399599    -4.306533     1.091452
  O      1.928604    -4.657287     1.054773
  H      2.643135    -4.695486     1.698288
  O      7.139392    -0.486606    -0.622625
  H      7.259309    -1.233556    -1.217402
  N      2.864734     4.748011    -0.150317
  H      2.537672     5.060309    -1.056466
  H      2.405834     5.272836     0.582477
  O     -1.951289     4.863318     0.516638
  H     -1.632828     5.128723     1.386267
  O     -7.104310     0.637824    -0.618292
  H     -7.608468     0.119137     0.017088
  N     -2.999682    -4.715081     0.429637
  H     -2.195727    -5.317673     0.351789
  H     -3.527739    -4.866248     1.277309
  H      0.320068     4.448454    -0.137472
  H      3.067524    -0.812881    -0.070019
  H     -3.013753     0.834071     0.081455
66
id_28_30_maxcontrast_3_NH_O_COH_COH_CNOO SCF Done: -2235.26904169 A.U.
  C      2.267631    -2.454661     0.326115
  C      1.446001    -1.284255     0.535204
  C      0.162709    -1.597171     0.237596
  C      0.114539    -2.967307    -0.192676
  C     -0.871039    -3.758290    -0.703844
  C     -2.285945    -3.524728    -0.765598
  C     -3.204900    -4.351289    -1.397001
  C     -4.477665    -3.825262    -1.170685
  C     -4.327635    -2.674784    -0.407964
  C     -5.383558    -1.847591     0.105158
  C     -5.330327    -0.547341     0.474072
  C     -6.352799     0.272470     1.023216
  C     -5.861285     1.523082     1.152139
  C     -4.506680     1.512803     0.669837
  C     -3.570601     2.503065     0.490798
  C     -2.277132     2.326003    -0.147170
  C     -1.721494     1.208075    -0.764767
  C     -0.411669     1.536322    -1.165658
  C     -0.181090     2.851893    -0.797600
  C      0.900580     3.784665    -1.017781
  C      2.232724     3.566886    -0.950829
  C      3.248527     4.576241    -1.176344
  C      4.451409     4.054875    -0.887993
  C      4.276595     2.683031    -0.453469
  C      5.271003     1.911564     0.049630
  C      5.238523     0.572574     0.560089
  C      6.185170    -0.081262     1.296866
  C      5.728378    -1.407423     1.468840
  C      4.528683    -1.503765     0.828936
  C      3.627713    -2.604254     0.563616
  N      1.429049    -3.425373    -0.124974
  N     -2.986484    -2.499899    -0.177868
  O     -4.204410     0.235697     0.283064
  N     -1.317903     3.301808    -0.188136
  N      2.918141     2.414474    -0.570370
  O      4.211002    -0.280405     0.274256
  H      1.813654    -0.337904     0.890648
  H     -0.659753    -0.902384     0.268963
  H     -2.946643    -5.231937    -1.959114
  H     -5.411333    -4.202704    -1.556261
  H     -7.339482    -0.080268     1.274240
  H     -6.361916     2.390930     1.534611
  H      3.018103     5.576656    -1.502238
  H      5.412968     4.538410    -0.925559
  H      7.088832     0.354531     1.688421
  H      6.224236    -2.209162     1.982837
  H      0.268019     0.908527    -1.719328
  H     -2.234204     0.281944    -0.949180
  H      1.771221    -4.380928    -0.122662
  O     -0.546429    -4.977555    -1.215882
  H      0.347482    -4.953517    -1.574866
  O     -6.616417    -2.426123     0.183139
  H     -6.508729    -3.366308     0.361024
  N     -3.936026     3.824780     0.965551
  O     -4.854618     3.945934     1.757784
  O     -3.295365     4.787236     0.555217
  O      0.503926     5.106203    -1.181620
  H     -0.153495     5.144869    -1.884629
  O      6.506887     2.524918     0.184022
  H      7.173579     1.945327    -0.199063
  N      4.198937    -3.910972     0.507916
  O      3.491492    -4.865072     0.137228
  O      5.360484    -4.070383     0.840693
  H     -1.468028     4.246102     0.132134
  H     -2.609036    -1.780579     0.417424
  H      2.483929     1.556098    -0.281809
68
id_28_30_maxcontrast_3_NH_S_CCHHH_CCN_CCN SCF Done: -2618.87138505 A.U.
  C     -0.537273    -3.307058    -0.033045
  C     -0.096338    -2.038286    -0.575614
  C      1.251945    -2.012545    -0.572291
  C      1.753381    -3.255942    -0.020719
  C      3.023068    -3.724637     0.144030
  C      4.191944    -2.903513    -0.044488
  C      5.493132    -3.269743    -0.375933
  C      6.263393    -2.108386    -0.466446
  C      5.441857    -1.025387    -0.178719
  C      5.788263     0.369490    -0.167263
  C      4.960105     1.456449    -0.076947
  C      5.359871     2.836283    -0.087971
  C      4.341961     3.716696    -0.005628
  C      3.038886     3.118782     0.086399
  C      1.841229     3.775278     0.161393
  C      0.535036     3.184814     0.323361
  C      0.127369     1.929577     0.756491
  C     -1.271706     1.910453     0.760347
  C     -1.727567     3.154473     0.324053
  C     -3.053336     3.705858     0.167374
  C     -4.157511     2.918657     0.061282
  C     -5.556846     3.292880     0.014734
  C     -6.308485     2.181862    -0.101544
  C     -5.432202     1.029990    -0.146064
  C     -5.802209    -0.286658    -0.268311
  C     -4.949268    -1.455390    -0.241802
  C     -5.330096    -2.756255    -0.462842
  C     -4.276422    -3.684357    -0.361825
  C     -3.059465    -3.121028    -0.076603
  C     -1.803675    -3.816161     0.133409
  N      0.611546    -3.995987     0.271039
  N      4.183714    -1.532409     0.062238
  S      3.202166     1.368697     0.038284
  N     -0.607368     3.907916     0.080445
  N     -4.154121     1.522795    -0.014215
  S     -3.245305    -1.401426     0.132797
  H     -0.749842    -1.281331    -0.974776
  H      1.865644    -1.232427    -0.991108
  H      5.831543    -4.272053    -0.579771
  H      7.305565    -2.039084    -0.734189
  H      6.401552     3.114243    -0.167627
  H      4.463026     4.791052    -0.008303
  H     -5.927482     4.301531     0.094727
  H     -7.384238     2.116664    -0.144090
  H     -6.349571    -3.026733    -0.699681
  H     -4.399944    -4.749466    -0.502592
  H     -1.881212     1.106411     1.134807
  H      0.766492     1.132801     1.095005
  H      0.608383    -4.904212     0.706786
  C      7.187972     0.641877    -0.296741
  N      8.310454     0.862379    -0.404064
  C      1.862758     5.199861     0.053779
  N      1.819908     6.344882    -0.048247
  C     -7.195017    -0.541337    -0.436349
  N     -8.316617    -0.756068    -0.575546
  C     -1.878662    -5.177170     0.540975
  N     -1.872329    -6.281289     0.869297
  H     -0.611081     4.853365    -0.269702
  H      3.445187    -1.030208     0.526755
  H     -3.334195     1.014883    -0.304725
  C      3.225675    -5.159034     0.554999
  H      2.992350    -5.299806     1.615768
  H      2.589063    -5.835058    -0.020736
  H      4.257050    -5.473828     0.416029
  C     -3.162643     5.205703     0.104020
  H     -2.655018     5.673804     0.951231
  H     -2.708486     5.598122    -0.812521
  H     -4.195615     5.542889     0.107788
70
id_28_30_maxcontrast_3_NH_S_CCHHH_CCN_CNHH SCF Done: -2545.11953006 A.U.
  C     -0.470714    -3.351639     0.004648
  C     -0.062351    -2.137372    -0.657834
  C      1.285426    -2.065004    -0.661674
  C      1.832211    -3.234359     0.001278
  C      3.115508    -3.630038     0.228571
  C      4.259778    -2.779118    -0.002647
  C      5.579923    -3.113629    -0.279553
  C      6.312122    -1.928294    -0.419865
  C      5.447134    -0.863901    -0.216775
  C      5.749696     0.543887    -0.233140
  C      4.891834     1.608902    -0.155509
  C      5.269114     2.995781    -0.109555
  C      4.238854     3.854732     0.017381
  C      2.937286     3.246859     0.078028
  C      1.737798     3.880653     0.176374
  C      0.464725     3.230061     0.377188
  C      0.090910     2.010194     0.922082
  C     -1.308767     1.940309     0.892269
  C     -1.793584     3.120682     0.329636
  C     -3.132248     3.617559     0.105894
  C     -4.212479     2.796716     0.026495
  C     -5.619353     3.130350    -0.062582
  C     -6.339752     1.995170    -0.131550
  C     -5.432461     0.866620    -0.110721
  C     -5.770378    -0.461279    -0.208530
  C     -4.887658    -1.608406    -0.182639
  C     -5.229561    -2.906976    -0.472895
  C     -4.155921    -3.811659    -0.378541
  C     -2.963114    -3.229061    -0.030837
  C     -1.702057    -3.910020     0.175778
  N      0.720539    -4.017886     0.337052
  N      4.200747    -1.405400     0.020112
  S      3.133563     1.488012    -0.074029
  N     -0.693160     3.888417     0.045548
  N     -4.172007     1.398209     0.026054
  S     -3.200180    -1.527495     0.255954
  H     -0.736031    -1.447544    -1.139431
  H      1.873211    -1.308272    -1.155120
  H      5.961175    -4.113167    -0.408439
  H      7.360048    -1.835502    -0.656495
  H      6.307932     3.291007    -0.155080
  H      4.377914     4.923877     0.100525
  H     -6.017525     4.131530    -0.044118
  H     -7.412171     1.898344    -0.192356
  H     -6.232043    -3.187732    -0.764337
  H     -4.231249    -4.868266    -0.590958
  H     -1.903974     1.150801     1.318983
  H      0.754586     1.274000     1.342459
  H      0.753186    -4.608257     1.153166
  C      3.366687    -5.015539     0.761828
  H      3.250340    -5.060978     1.851695
  H      2.674697    -5.737062     0.320529
  H      4.379543    -5.349525     0.544221
  C      7.140801     0.858406    -0.341625
  N      8.257130     1.118864    -0.431902
  N      1.630094     5.277549     0.014714
  H      2.468159     5.728032    -0.318782
  H      1.256925     5.756196     0.825706
  C     -3.282531     5.106628    -0.054515
  H     -2.813330     5.640677     0.775750
  H     -2.810187     5.454095    -0.980051
  H     -4.324117     5.412782    -0.103602
  C     -7.154756    -0.751122    -0.383882
  N     -8.270094    -0.995319    -0.527879
  N     -1.825622    -5.262692     0.500450
  H     -0.988313    -5.818478     0.442398
  H     -2.436550    -5.498208     1.267425
  H     -0.685062     4.760766    -0.458566
  H      3.421211    -0.900649     0.408530
  H     -3.328592     0.894519    -0.199373
68
id_28_30_maxcontrast_3_NH_S_CCHHH_CNOO_CF SCF Done: -2857.44102132 A.U.
  C     -0.503334     3.176889    -0.088880
  C     -0.048990     1.893934     0.404229
  C      1.297874     1.893185     0.417677
  C      1.790247     3.167880    -0.077757
  C      3.056444     3.654270    -0.202551
  C      4.235901     2.854440     0.031524
  C      5.496501     3.238469     0.467160
  C      6.293577     2.093288     0.581377
  C      5.529507     0.998853     0.198016
  C      5.850892    -0.401979     0.121283
  C      5.017930    -1.475350     0.022284
  C      5.351983    -2.881340    -0.019665
  C      4.293564    -3.712347    -0.047800
  C      3.015477    -3.056147    -0.062757
  C      1.805716    -3.646636    -0.120475
  C      0.505460    -3.070591    -0.256856
  C      0.089255    -1.810565    -0.663471
  C     -1.309367    -1.805173    -0.652621
  C     -1.751283    -3.060199    -0.234151
  C     -3.072454    -3.624750    -0.093635
  C     -4.193794    -2.858768    -0.012506
  C     -5.581780    -3.261666    -0.040043
  C     -6.367354    -2.172326     0.041511
  C     -5.521997    -0.994150     0.144906
  C     -5.875889     0.334729     0.204675
  C     -5.010113     1.492482     0.142248
  C     -5.310149     2.816359     0.374046
  C     -4.210839     3.684887     0.263734
  C     -3.030827     3.055021    -0.038740
  C     -1.753597     3.674022    -0.221892
  N      0.643658     3.899953    -0.364372
  N      4.273962     1.488551    -0.120497
  S      3.253511    -1.310992     0.024272
  N     -0.622824    -3.809227    -0.009935
  N     -4.227891    -1.463654     0.076989
  S     -3.310722     1.355559    -0.265861
  H     -0.692889     1.106372     0.759204
  H      1.921565     1.106327     0.806169
  H      5.789024     4.240121     0.736972
  H      7.303704     2.046202     0.946021
  H      6.377372    -3.213377    -0.030466
  H      4.366374    -4.789853    -0.070381
  H     -5.928107    -4.275480    -0.155683
  H     -7.441267    -2.145514     0.030309
  H     -6.306031     3.153926     0.607483
  H     -4.271776     4.753111     0.412739
  H     -1.929888    -1.000523    -1.004728
  H      0.723705    -1.002155    -0.984008
  H      0.626364     4.840197    -0.717343
  C      3.241484     5.102092    -0.577045
  H      2.867094     5.299172    -1.587763
  H      2.707787     5.767529     0.108615
  H      4.291273     5.385853    -0.570407
  N      7.292783    -0.709870     0.196555
  O      7.939371    -0.164081     1.067168
  O      7.750930    -1.494249    -0.611879
  F      1.779075    -5.004554    -0.047588
  C     -3.161316    -5.126191    -0.033835
  H     -2.657941    -5.585111    -0.888891
  H     -2.688838    -5.511140     0.876493
  H     -4.188925    -5.478457    -0.022117
  N     -7.308203     0.608998     0.315551
  O     -8.002965    -0.178533     0.938081
  O     -7.743883     1.614549    -0.215329
  F     -1.827518     4.997853    -0.544288
  H     -0.602385    -4.765235     0.304072
  H      3.601757     0.994257    -0.684548
  H     -3.437006    -0.939476     0.416258
66
id_28_30_maxcontrast_3_NH_S_CCN_CCHHH_CF SCF Done: -2632.91701837 A.U.
  C     -0.099450    -3.242416    -0.011291
  C      0.162657    -1.893556    -0.460008
  C      1.495337    -1.694533    -0.463985
  C      2.154366    -2.903285    -0.008251
  C      3.493894    -3.171255     0.134940
  C      4.570926    -2.219530    -0.048420
  C      5.888800    -2.443579    -0.402836
  C      6.527508    -1.196310    -0.477717
  C      5.602401    -0.208541    -0.167913
  C      5.791533     1.224467    -0.156451
  C      4.798413     2.151894    -0.096165
  C      4.921533     3.594274    -0.107127
  C      3.766797     4.281658    -0.053804
  C      2.585738     3.460894     0.021302
  C      1.311875     3.890053     0.098584
  C      0.102611     3.144401     0.269300
  C     -0.121791     1.840415     0.681245
  C     -1.508658     1.632305     0.693247
  C     -2.123604     2.810973     0.284489
  C     -3.522321     3.153778     0.142171
  C     -4.538995     2.237503     0.046852
  C     -5.963895     2.471925     0.012474
  C     -6.589215     1.283953    -0.102420
  C     -5.602960     0.219371    -0.148601
  C     -5.802035    -1.127092    -0.243724
  C     -4.759636    -2.127076    -0.199270
  C     -4.911818    -3.484788    -0.397141
  C     -3.721789    -4.224857    -0.300695
  C     -2.615636    -3.452481    -0.039892
  C     -1.269162    -3.911944     0.110425
  N      1.142712    -3.802033     0.243434
  N      4.409792    -0.863555     0.084796
  S      3.056517     1.762349    -0.034810
  N     -1.124788     3.713548     0.036035
  N     -4.372735     0.874560    -0.025952
  S     -3.080959    -1.793103     0.161627
  H     -0.585177    -1.190739    -0.787018
  H      2.001086    -0.809994    -0.811805
  H      6.319497    -3.409116    -0.614932
  H      7.553120    -1.027029    -0.761157
  H      5.883159     4.081012    -0.163038
  H      3.693708     5.359342    -0.058448
  H     -6.415702     3.448467     0.089323
  H     -7.655767     1.136044    -0.130038
  H     -5.865017    -3.938972    -0.622528
  H     -3.659770    -5.295348    -0.431828
  H     -2.004726     0.749507     1.056447
  H      0.628854     1.134284     0.990964
  H      1.283427    -4.747538     0.562847
  C      3.848467    -4.509163     0.462424
  N      4.079555    -5.606417     0.724304
  C      7.233352     1.656985    -0.269146
  H      7.641323     1.378260    -1.244343
  H      7.360187     2.728917    -0.153162
  H      7.840340     1.164543     0.492817
  F      1.102318     5.231450     0.006194
  C     -3.851546     4.535415     0.080781
  N     -4.071286     5.664016     0.018289
  C     -7.198198    -1.668886    -0.416905
  H     -7.947313    -0.882816    -0.423544
  H     -7.288331    -2.213221    -1.360469
  H     -7.447886    -2.363715     0.388421
  F     -1.169130    -5.235399     0.392857
  H     -1.262264     4.669125    -0.257412
  H      3.642142    -0.452108     0.590469
  H     -3.498256     0.482057    -0.337275
68
id_28_30_maxcontrast_3_NH_S_CCN_CCN_CCHHH SCF Done: -2618.87118414 A.U.
  C     -0.379989    -3.375739     0.010894
  C     -0.056603    -2.072832    -0.540849
  C      1.281188    -1.914135    -0.552068
  C      1.895753    -3.108769    -0.006536
  C      3.221340    -3.430113     0.155446
  C      4.343899    -2.545698    -0.068025
  C      5.655538    -2.853637    -0.386356
  C      6.361976    -1.648724    -0.503502
  C      5.481470    -0.608745    -0.249283
  C      5.743843     0.808545    -0.254120
  C      4.853513     1.841923    -0.156080
  C      5.180155     3.243561    -0.141624
  C      4.123618     4.066769    -0.018559
  C      2.836457     3.419013     0.080103
  C      1.615165     4.003514     0.191799
  C      0.380662     3.265096     0.350555
  C      0.097758     1.980809     0.801977
  C     -1.293955     1.813686     0.811073
  C     -1.866094     2.996888     0.359930
  C     -3.244288     3.399079     0.186382
  C     -4.306604     2.544646     0.076384
  C     -5.714705     2.861892    -0.012651
  C     -6.405654     1.711800    -0.131258
  C     -5.471355     0.604532    -0.131146
  C     -5.759893    -0.728258    -0.256866
  C     -4.837928    -1.842641    -0.231904
  C     -5.126130    -3.148387    -0.549277
  C     -4.026426    -4.015959    -0.434125
  C     -2.857569    -3.404376    -0.044820
  C     -1.566769    -4.021998     0.176082
  N      0.853427    -3.948698     0.304348
  N      4.249983    -1.178165     0.002425
  S      3.105384     1.663195    -0.032925
  N     -0.835642     3.859397     0.101213
  N     -4.219441     1.168587     0.028964
  S     -3.169829    -1.713479     0.253272
  H     -0.777482    -1.377822    -0.936106
  H      1.819648    -1.078020    -0.966450
  H      6.039009    -3.849285    -0.541661
  H      7.401624    -1.528522    -0.762670
  H      6.205212     3.576402    -0.225879
  H      4.224359     5.140951     0.007728
  H     -6.108637     3.865388     0.026442
  H     -7.474555     1.591613    -0.211420
  H     -6.110034    -3.462509    -0.868875
  H     -4.083369    -5.069578    -0.666824
  H     -1.818229     0.956314     1.198651
  H      0.814222     1.262149     1.158220
  H      0.984378    -4.859709     0.713328
  C      3.504555    -4.762673     0.564967
  N      3.662627    -5.854321     0.895621
  C      7.123209     1.164294    -0.391085
  N      8.229405     1.454561    -0.505347
  C      1.471359     5.504629     0.135188
  H      1.006264     5.816596    -0.806240
  H      0.843820     5.865869     0.952967
  H      2.424204     6.020287     0.200104
  C     -3.494657     4.798086     0.097741
  N     -3.634009     5.937271     0.011407
  C     -7.132241    -1.065852    -0.459669
  N     -8.233401    -1.350608    -0.627703
  C     -1.539570    -5.467661     0.608038
  H     -0.973302    -6.087087    -0.093472
  H     -1.071122    -5.568879     1.592642
  H     -2.540040    -5.882808     0.695030
  H     -0.963317     4.789244    -0.266489
  H      3.485810    -0.700126     0.450958
  H     -3.354159     0.692522    -0.172571
64
id_28_30_maxcontrast_3_NH_S_CCN_CCN_CCN SCF Done: -2724.71482172 A.U.
  C     -0.382265    -3.352091    -0.055663
  C     -0.031692    -2.036064    -0.550180
  C      1.310297    -1.917671    -0.551043
  C      1.886913    -3.148654    -0.050510
  C      3.203255    -3.502596     0.103422
  C      4.337077    -2.626613    -0.070249
  C      5.651295    -2.943823    -0.379222
  C      6.370975    -1.747649    -0.461263
  C      5.498207    -0.701148    -0.192987
  C      5.774054     0.710415    -0.187591
  C      4.889920     1.751404    -0.102561
  C      5.215670     3.151989    -0.112380
  C      4.153971     3.976710    -0.022724
  C      2.882922     3.310379     0.074909
  C      1.654956     3.903454     0.163978
  C      0.385821     3.235698     0.337366
  C      0.069239     1.960669     0.786979
  C     -1.326100     1.842904     0.799012
  C     -1.859483     3.047310     0.351766
  C     -3.230168     3.477610     0.185391
  C     -4.301276     2.634247     0.073428
  C     -5.708394     2.963615     0.006017
  C     -6.410063     1.820164    -0.111377
  C     -5.484891     0.704664    -0.132116
  C     -5.786666    -0.626204    -0.247775
  C     -4.876164    -1.749827    -0.224998
  C     -5.191527    -3.066391    -0.463701
  C     -4.091933    -3.938284    -0.379398
  C     -2.904367    -3.312490    -0.091447
  C     -1.611769    -3.943029     0.088442
  N      0.816241    -3.973743     0.220491
  N      4.257229    -1.260136     0.031710
  S      3.138911     1.571265     0.013374
  N     -0.803478     3.875751     0.087919
  N     -4.225979     1.257665     0.009888
  S     -3.179328    -1.611484     0.148832
  H     -0.735043    -1.308480    -0.917205
  H      1.872815    -1.083371    -0.935234
  H      6.024419    -3.939996    -0.554869
  H      7.413715    -1.634062    -0.710928
  H      6.240998     3.484857    -0.194259
  H      4.217645     5.055942    -0.021240
  H     -6.093510     3.969732     0.061855
  H     -7.481237     1.709370    -0.173302
  H     -6.195922    -3.386530    -0.703028
  H     -4.159065    -5.006055    -0.536084
  H     -1.879510     1.005453     1.188530
  H      0.764532     1.217978     1.136752
  H      0.899208    -4.913887     0.582263
  C      3.480345    -4.857040     0.448293
  N      3.662700    -5.958602     0.724249
  C      7.158518     1.053765    -0.313445
  N      8.268309     1.331093    -0.418113
  C      1.604564     5.327854     0.063482
  N      1.522929     6.470774    -0.032592
  C     -3.469756     4.879478     0.112363
  N     -3.620123     6.017661     0.039629
  C     -7.165952    -0.953477    -0.420176
  N     -8.272720    -1.229017    -0.562803
  C     -1.622944    -5.325048     0.435862
  N     -1.594141    -6.441453     0.712452
  H     -0.888287     4.825829    -0.247995
  H      3.502721    -0.791184     0.505568
  H     -3.369152     0.782590    -0.225355
62
id_28_30_maxcontrast_3_NH_S_CCN_CCN_CF SCF Done: -2738.76422004 A.U.
  C      0.218344     3.297677    -0.034379
  C     -0.099624     1.973192    -0.516657
  C     -1.439367     1.828671    -0.519657
  C     -2.046340     3.051512    -0.030947
  C     -3.374558     3.366906     0.128797
  C     -4.479352     2.449315    -0.046016
  C     -5.799464     2.704134    -0.376692
  C     -6.468408     1.473950    -0.451591
  C     -5.557318     0.470712    -0.160417
  C     -5.757562    -0.957031    -0.160125
  C     -4.812733    -1.943932    -0.092252
  C     -5.046883    -3.365701    -0.121222
  C     -3.935857    -4.124047    -0.055009
  C     -2.711142    -3.376167     0.048694
  C     -1.462541    -3.877401     0.132109
  C     -0.220003    -3.197030     0.328735
  C      0.062116    -1.921932     0.797420
  C      1.453450    -1.772060     0.803037
  C      2.015014    -2.956289     0.333361
  C      3.397147    -3.342265     0.151750
  C      4.436876    -2.458768     0.043834
  C      5.856823    -2.722676    -0.026405
  C      6.506389    -1.545686    -0.124471
  C      5.531997    -0.473287    -0.130391
  C      5.768325     0.874896    -0.213448
  C      4.799822     1.947107    -0.166948
  C      5.043651     3.291147    -0.339006
  C      3.893712     4.093985    -0.253152
  C      2.739417     3.381668    -0.029891
  C      1.417635     3.909377     0.110035
  N     -0.998891     3.903456     0.232588
  N     -4.344647     1.087691     0.076462
  S     -3.075090    -1.649232     0.010894
  N      0.978806    -3.806907     0.060142
  N      4.300254    -1.086226    -0.003856
  S      3.105214     1.693049     0.150427
  H      0.618114     1.253352    -0.872555
  H     -1.983389     0.978536    -0.894247
  H     -6.212447     3.680224    -0.574660
  H     -7.500977     1.312978    -0.717245
  H     -6.050504    -3.759785    -0.199317
  H     -3.927678    -5.204070    -0.070968
  H      6.288456    -3.710369     0.017409
  H      7.571723    -1.385862    -0.180126
  H      6.034005     3.677948    -0.534557
  H      3.894846     5.168446    -0.364329
  H      1.988244    -0.927244     1.201525
  H     -0.654877    -1.201006     1.150304
  H     -1.099845     4.843272     0.583484
  C     -3.679930     4.712075     0.475584
  N     -3.869167     5.812966     0.753836
  C     -7.118852    -1.379418    -0.283342
  N     -8.210768    -1.722643    -0.386135
  F     -1.323540    -5.220091     0.009814
  C      3.676547    -4.734860     0.056494
  N      3.850435    -5.868611    -0.033617
  C      7.129934     1.276560    -0.364686
  N      8.222203     1.612627    -0.488798
  F      1.381124     5.227189     0.419586
  H      1.073913    -4.752503    -0.280475
  H     -3.583826     0.660546     0.578815
  H      3.422859    -0.651897    -0.242012
62
id_28_30_maxcontrast_3_NH_S_CCN_CCN_CH SCF Done: -2540.27130213 A.U.
  C      0.127126     3.334779     0.009974
  C     -0.143094     1.989481    -0.460650
  C     -1.474320     1.788573    -0.481409
  C     -2.135597     2.989401    -0.008876
  C     -3.476025     3.253785     0.140118
  C     -4.548038     2.298955    -0.033089
  C     -5.878876     2.513040    -0.352519
  C     -6.507299     1.262812    -0.431582
  C     -5.560960     0.287786    -0.154320
  C     -5.717633    -1.145108    -0.156955
  C     -4.745153    -2.104550    -0.086731
  C     -4.944773    -3.531760    -0.117988
  C     -3.813136    -4.257490    -0.051035
  C     -2.598214    -3.489338     0.054442
  C     -1.340394    -3.978662     0.131619
  C     -0.128502    -3.235712     0.308814
  C      0.110543    -1.949470     0.779131
  C      1.494301    -1.740015     0.789842
  C      2.105393    -2.897121     0.316340
  C      3.499472    -3.228927     0.127875
  C      4.510612    -2.310155     0.030619
  C      5.937355    -2.528015    -0.044514
  C      6.549386    -1.329270    -0.125331
  C      5.542055    -0.288859    -0.114922
  C      5.736655     1.067438    -0.180642
  C      4.738668     2.110319    -0.128386
  C      4.950966     3.464340    -0.258781
  C      3.779567     4.233233    -0.165016
  C      2.630415     3.496951     0.018636
  C      1.297569     4.006948     0.152674
  N     -1.126301     3.884604     0.252463
  N     -4.368676     0.942595     0.078976
  S     -3.016854    -1.770599     0.024273
  N      1.102807    -3.790168     0.047114
  N      4.330805    -0.943185     0.002349
  S      3.043549     1.809501     0.143458
  H      0.604594     1.294903    -0.804385
  H     -1.978203     0.914527    -0.857911
  H     -6.325201     3.476684    -0.538779
  H     -7.536494     1.069641    -0.688583
  H     -5.937792    -3.951115    -0.200172
  H     -3.783371    -5.338725    -0.069409
  H      6.400173    -3.502050    -0.016861
  H      7.608983    -1.135085    -0.180592
  H      5.934503     3.881319    -0.424950
  H      3.763774     5.311416    -0.248527
  H      1.992527    -0.875254     1.193793
  H     -0.632752    -1.260742     1.141791
  H     -1.284640     4.808434     0.623330
  C     -3.830847     4.589654     0.477680
  N     -4.054254     5.685711     0.749874
  C     -7.066625    -1.606109    -0.281650
  N     -8.148151    -1.980496    -0.385591
  C      3.825579    -4.609831     0.013725
  N      4.030615    -5.737232    -0.093019
  C      7.087340     1.509749    -0.318509
  N      8.170370     1.878616    -0.430943
  H      1.252536    -4.709303    -0.341103
  H     -3.581988     0.531562     0.553783
  H      3.436868    -0.530193    -0.209850
  H     -1.243285    -5.057823     0.056528
  H      1.241049     5.065164     0.388161
66
id_28_30_maxcontrast_3_NH_S_CCN_CCN_CNHH SCF Done: -2650.97802333 A.U.
  C     -0.343187    -3.370374    -0.036827
  C     -0.017647    -2.129540    -0.685037
  C      1.326762    -1.972324    -0.691591
  C      1.929838    -3.113009    -0.040482
  C      3.252886    -3.415624     0.201088
  C      4.374133    -2.532557    -0.038024
  C      5.697912    -2.832249    -0.309619
  C      6.391212    -1.621400    -0.452507
  C      5.490946    -0.585195    -0.260704
  C      5.736175     0.834303    -0.289662
  C      4.832920     1.860018    -0.208622
  C      5.145605     3.263883    -0.163429
  C      4.078772     4.073368    -0.017661
  C      2.807696     3.405081     0.061116
  C      1.581159     3.979123     0.188119
  C      0.349599     3.253666     0.408814
  C      0.063406     2.015897     0.966204
  C     -1.330328     1.857100     0.962816
  C     -1.888101     3.002931     0.405136
  C     -3.264487     3.396754     0.196800
  C     -4.319160     2.533935     0.095273
  C     -5.728826     2.838553    -0.009672
  C     -6.409852     1.681453    -0.111224
  C     -5.465894     0.581388    -0.091070
  C     -5.747265    -0.753107    -0.219801
  C     -4.816614    -1.861955    -0.216362
  C     -5.092935    -3.155552    -0.592044
  C     -3.982931    -4.014633    -0.516178
  C     -2.830902    -3.397532    -0.094587
  C     -1.538676    -4.020479     0.104417
  N      0.885865    -3.939173     0.305131
  N      4.260174    -1.164920    -0.023351
  S      3.082973     1.659222    -0.113253
  N     -0.850746     3.835513     0.089705
  N     -4.221156     1.156169     0.073239
  S     -3.153630    -1.732299     0.287827
  H     -0.734389    -1.475785    -1.153835
  H      1.873240    -1.172926    -1.163646
  H      6.099294    -3.827217    -0.416261
  H      7.436493    -1.495667    -0.685417
  H      6.169046     3.607049    -0.220067
  H      4.168845     5.147389     0.069768
  H     -6.130211     3.839725     0.006968
  H     -7.476924     1.550903    -0.198723
  H     -6.071229    -3.461626    -0.935376
  H     -4.004890    -5.056478    -0.802280
  H     -1.870860     1.036880     1.405587
  H      0.780057     1.328326     1.381270
  H      1.000111    -4.694806     0.962547
  C      3.514023    -4.709284     0.723251
  N      3.641942    -5.772612     1.149531
  C      7.111723     1.207031    -0.410597
  N      8.214925     1.514388    -0.511418
  N      1.393303     5.362240     0.036653
  H      2.196579     5.873790    -0.292954
  H      0.958045     5.818948     0.828440
  C     -3.521910     4.792090     0.071468
  N     -3.678107     5.926497    -0.041395
  C     -7.116937    -1.098828    -0.423295
  N     -8.216154    -1.391336    -0.591433
  N     -1.578367    -5.367379     0.397165
  H     -0.743958    -5.921807     0.311797
  H     -2.296734    -5.718602     1.007527
  H     -0.923999     4.718075    -0.395812
  H      3.473272    -0.684746     0.381569
  H     -3.347726     0.684507    -0.104110
66
id_28_30_maxcontrast_3_NH_S_CCN_CCN_CNOO SCF Done: -2949.25242666 A.U.
  C     -0.908055    -3.408340    -0.074568
  C     -0.419179    -2.222498    -0.771189
  C      0.924953    -2.231910    -0.744316
  C      1.360724    -3.427698    -0.046136
  C      2.621712    -3.909060     0.167483
  C      3.854327    -3.204704    -0.101038
  C      5.105658    -3.721153    -0.394289
  C      5.981306    -2.643966    -0.561064
  C      5.265040    -1.472925    -0.353461
  C      5.760543    -0.121271    -0.372274
  C      5.068898     1.051387    -0.257763
  C      5.644361     2.366724    -0.207492
  C      4.761915     3.368378    -0.046512
  C      3.380088     2.950428     0.034471
  C      2.256163     3.705905     0.203483
  C      0.911408     3.225521     0.439975
  C      0.466544     1.978293     0.865249
  C     -0.934452     1.996809     0.882963
  C     -1.340497     3.260666     0.472620
  C     -2.653798     3.860404     0.349326
  C     -3.821902     3.172547     0.191680
  C     -5.165144     3.709939     0.101292
  C     -6.017827     2.695138    -0.120547
  C     -5.262449     1.457572    -0.184167
  C     -5.745954     0.207353    -0.441667
  C     -5.001543    -1.038806    -0.482267
  C     -5.411628    -2.205227    -1.075702
  C     -4.486963    -3.260444    -0.953236
  C     -3.351496    -2.924388    -0.270396
  C     -2.221445    -3.764609     0.100396
  N      0.207334    -4.083830     0.330696
  N      3.961298    -1.836036    -0.094652
  S      3.318295     1.189283    -0.120169
  N     -0.213457     3.978470     0.204473
  N     -3.944992     1.804279     0.056641
  S     -3.458913    -1.272963     0.286791
  H     -1.052619    -1.504529    -1.263532
  H      1.580863    -1.525121    -1.225927
  H      5.336448    -4.769367    -0.495912
  H      7.028621    -2.691643    -0.812318
  H      6.712929     2.511458    -0.285199
  H      5.039542     4.406095     0.011584
  H     -5.399066     4.757989     0.203870
  H     -7.088916     2.746999    -0.236885
  H     -6.357114    -2.290732    -1.592928
  H     -4.654971    -4.251420    -1.345109
  H     -1.568923     1.205351     1.245619
  H      1.082175     1.155945     1.182236
  H      0.137063    -4.962763     0.828856
  C      2.747505    -5.230156     0.691484
  N      2.827666    -6.298741     1.107564
  C      7.181088    -0.011756    -0.522981
  N      8.319478     0.075594    -0.648187
  N      2.412612     5.173849     0.143832
  O      3.325504     5.641167    -0.504782
  O      1.588467     5.847160     0.739570
  C     -2.717498     5.283758     0.348217
  N     -2.729424     6.433906     0.333251
  C     -7.137182     0.107847    -0.745244
  N     -8.254539     0.018778    -1.000514
  N     -2.531704    -5.062566     0.677781
  O     -1.604911    -5.730076     1.134018
  O     -3.685531    -5.435983     0.681820
  H     -0.198234     4.973949     0.032620
  H      3.273694    -1.232410     0.326753
  H     -3.161069     1.206454    -0.154866
64
id_28_30_maxcontrast_3_NH_S_CCN_CCN_COH SCF Done: -2690.72001760 A.U.
  C     -0.278936    -3.314013    -0.076751
  C      0.051966    -2.022614    -0.619340
  C      1.396105    -1.880961    -0.624627
  C      1.995086    -3.072200    -0.065476
  C      3.315812    -3.385121     0.157970
  C      4.434456    -2.483647    -0.008739
  C      5.766568    -2.762035    -0.263683
  C      6.450515    -1.541292    -0.353898
  C      5.536460    -0.519794    -0.146241
  C      5.758526     0.903967    -0.159782
  C      4.828993     1.909044    -0.117319
  C      5.097032     3.322672    -0.109670
  C      3.999454     4.103025    -0.044220
  C      2.750732     3.393547     0.010713
  C      1.503875     3.928831     0.072284
  C      0.275022     3.217461     0.291131
  C      0.000620     1.947574     0.780501
  C     -1.390051     1.795624     0.809654
  C     -1.959566     2.976348     0.337823
  C     -3.343060     3.367468     0.181767
  C     -4.391488     2.492425     0.097907
  C     -5.809049     2.772756     0.049138
  C     -6.473447     1.603693    -0.039316
  C     -5.511213     0.520661    -0.062317
  C     -5.766791    -0.822586    -0.162461
  C     -4.813419    -1.909277    -0.158947
  C     -5.082571    -3.238077    -0.399647
  C     -3.948761    -4.064461    -0.348704
  C     -2.781664    -3.387455    -0.086793
  C     -1.471131    -3.964076     0.031678
  N      0.944962    -3.927209     0.207111
  N      4.307391    -1.117602     0.050886
  S      3.084599     1.655938    -0.067399
  N     -0.929381     3.821136     0.037416
  N     -4.271231     1.118154     0.051224
  S     -3.116640    -1.702719     0.180371
  H     -0.659051    -1.326623    -1.032683
  H      1.944840    -1.055568    -1.046240
  H      6.179442    -3.748857    -0.398814
  H      7.497651    -1.398927    -0.568061
  H      6.110715     3.696588    -0.139750
  H      4.054895     5.182801     0.008427
  H     -6.227884     3.765746     0.096813
  H     -7.541029     1.455645    -0.081985
  H     -6.079386    -3.594695    -0.618311
  H     -3.964464    -5.132275    -0.508096
  H     -1.917654     0.952187     1.221245
  H      0.722160     1.229687     1.129381
  H      1.042841    -4.692080     0.858264
  C      3.588931    -4.714619     0.580153
  N      3.739419    -5.804125     0.922056
  C      7.128162     1.305015    -0.246159
  N      8.226804     1.635397    -0.319405
  O      1.290828     5.271633    -0.066339
  H      2.033516     5.684410    -0.515782
  C     -3.617150     4.761192     0.083692
  N     -3.789554     5.894867    -0.010802
  C     -7.135973    -1.201206    -0.304417
  N     -8.234874    -1.517803    -0.422205
  O     -1.493852    -5.305030     0.291449
  H     -0.736989    -5.725188    -0.133974
  H     -1.019004     4.768289    -0.300426
  H      3.517984    -0.661347     0.477781
  H     -3.400762     0.668982    -0.185609
60
id_28_30_maxcontrast_3_NH_S_CCN_CF_CF SCF Done: -2752.80843815 A.U.
  C      0.050010    -3.334692    -0.055223
  C      0.265509    -1.988925    -0.536185
  C      1.589512    -1.741709    -0.539452
  C      2.289660    -2.914462    -0.051483
  C      3.638024    -3.120705     0.115677
  C      4.661323    -2.109237    -0.051212
  C      6.000872    -2.241169    -0.377378
  C      6.555737    -0.953566    -0.451845
  C      5.552959    -0.043853    -0.163682
  C      5.604734     1.385032    -0.178134
  C      4.613372     2.298710    -0.112434
  C      4.759094     3.731714    -0.166843
  C      3.603221     4.416884    -0.092268
  C      2.425681     3.593793     0.039413
  C      1.148540     4.010911     0.129178
  C     -0.042812     3.245579     0.340152
  C     -0.227662     1.959059     0.820059
  C     -1.605997     1.701850     0.824200
  C     -2.256086     2.834193     0.343886
  C     -3.665561     3.106025     0.151133
  C     -4.619454     2.126467     0.038192
  C     -6.056745     2.251034    -0.065270
  C     -6.590091     1.016949    -0.184660
  C     -5.520316     0.047431    -0.164071
  C     -5.615743    -1.301587    -0.241204
  C     -4.598468    -2.302468    -0.177368
  C     -4.763576    -3.659110    -0.345673
  C     -3.563267    -4.384139    -0.258170
  C     -2.457164    -3.595592    -0.039203
  C     -1.101313    -4.031364     0.094700
  N      1.310825    -3.846763     0.207591
  N      4.402127    -0.767521     0.072862
  S      2.894125     1.888191     0.023290
  N     -1.286115     3.758397     0.062398
  N     -4.345612     0.777451     0.004872
  S     -2.927291    -1.931993     0.138113
  H     -0.504413    -1.323328    -0.888134
  H      2.063192    -0.849074    -0.910637
  H      6.502264    -3.175465    -0.573069
  H      7.567668    -0.694499    -0.715513
  H      5.734859     4.184002    -0.267492
  H      3.523688     5.493653    -0.122734
  H     -6.582047     3.192673    -0.032654
  H     -7.633145     0.757506    -0.267016
  H     -5.729101    -4.101488    -0.540845
  H     -3.492525    -5.456549    -0.366947
  H     -2.076364     0.823635     1.231433
  H      0.542087     1.299233     1.181082
  H      1.483521    -4.773798     0.563967
  C      4.053529    -4.434710     0.465591
  N      4.335154    -5.515370     0.745621
  F      6.861567     1.862478    -0.319675
  F      0.916497     5.343371    -0.004959
  C     -4.066113     4.464934     0.041627
  N     -4.344713     5.577510    -0.059860
  F     -6.857247    -1.805511    -0.417126
  F     -0.971028    -5.343916     0.404960
  H     -1.453166     4.690066    -0.287481
  H      3.596670    -0.404736     0.556615
  H     -3.430774     0.445598    -0.258503
60
id_28_30_maxcontrast_3_NH_S_CCN_CH_CF SCF Done: -2554.32023548 A.U.
  C      0.522928    -3.289709    -0.085133
  C      0.545522    -1.927129    -0.563324
  C      1.821713    -1.494116    -0.564984
  C      2.680674    -2.555504    -0.078500
  C      4.045369    -2.569030     0.091149
  C      4.916915    -1.424348    -0.064869
  C      6.268510    -1.368588    -0.366502
  C      6.634278    -0.016280    -0.437268
  C      5.509738     0.754259    -0.175370
  C      5.376160     2.177607    -0.190441
  C      4.253817     2.930144    -0.121113
  C      4.177360     4.370076    -0.183361
  C      2.936313     4.885374    -0.112960
  C      1.890716     3.901158     0.025366
  C      0.566733     4.132315     0.109563
  C     -0.504320     3.207731     0.325781
  C     -0.506922     1.912198     0.817765
  C     -1.834543     1.462575     0.820987
  C     -2.636594     2.486275     0.327076
  C     -4.069316     2.553168     0.125437
  C     -4.874993     1.449498     0.008978
  C     -6.316981     1.375102    -0.096714
  C     -6.668944     0.078178    -0.204422
  C     -5.475991    -0.743686    -0.177812
  C     -5.400061    -2.096320    -0.259373
  C     -4.240722    -2.931604    -0.199345
  C     -4.196454    -4.302319    -0.347394
  C     -2.905447    -4.848249    -0.264319
  C     -1.921637    -3.906308    -0.064842
  C     -0.518429    -4.143196     0.064265
  N      1.843835    -3.618144     0.177524
  N      4.472586    -0.131145     0.044812
  S      2.605342     2.285542     0.026098
  N     -1.806664     3.536664     0.040329
  N     -4.422375     0.151323    -0.021132
  S     -2.630018    -2.327311     0.090398
  H     -0.311330    -1.377403    -0.914404
  H      2.163445    -0.542665    -0.934911
  H      6.899030    -2.224611    -0.546513
  H      7.608471     0.375969    -0.683841
  H      5.075119     4.964730    -0.289033
  H      2.702111     5.939148    -0.151555
  H     -6.966087     2.236347    -0.072534
  H     -7.668677    -0.320210    -0.286151
  H     -5.085954    -4.890926    -0.526374
  H     -2.681966    -5.900875    -0.359582
  H     -2.176076     0.528639     1.233084
  H      0.347845     1.370955     1.184693
  H      2.145811    -4.511221     0.534051
  C      4.640403    -3.813322     0.436998
  N      5.070973    -4.844777     0.713743
  F      0.146532     5.417029    -0.037856
  C     -4.658467     3.841751     0.011860
  N     -5.092340     4.903080    -0.093097
  F     -0.199824    -5.424673     0.372883
  H     -2.102231     4.431186    -0.321039
  H      3.609746     0.116046     0.500464
  H     -3.460535    -0.061556    -0.231204
  H     -6.339636    -2.620185    -0.388186
  H      6.309302     2.718507    -0.304463
64
id_28_30_maxcontrast_3_NH_S_CCN_CNHH_CF SCF Done: -2665.01492847 A.U.
  C     -0.074779    -3.295649    -0.331663
  C      0.174210    -1.974333    -0.859222
  C      1.505344    -1.762482    -0.866744
  C      2.175262    -2.930826    -0.332531
  C      3.502372    -3.153015    -0.056078
  C      4.574352    -2.181406    -0.079320
  C      5.938258    -2.396939     0.055902
  C      6.571976    -1.146146     0.055044
  C      5.595457    -0.171554    -0.081401
  C      5.756795     1.262217    -0.190458
  C      4.760674     2.188315    -0.087855
  C      4.830982     3.583024    -0.439086
  C      3.676159     4.267608    -0.336246
  C      2.554671     3.477232     0.105435
  C      1.271365     3.882100     0.153881
  C      0.077077     3.169978     0.490578
  C     -0.148309     1.937941     1.083400
  C     -1.539652     1.727928     1.104897
  C     -2.151328     2.829945     0.520515
  C     -3.541047     3.141341     0.246527
  C     -4.534455     2.203659     0.077369
  C     -5.927550     2.430542    -0.234951
  C     -6.536612     1.233967    -0.374331
  C     -5.574613     0.181410    -0.156505
  C     -5.772848    -1.169991    -0.192044
  C     -4.728395    -2.166543    -0.079857
  C     -4.876677    -3.461151     0.354343
  C     -3.678588    -4.199001     0.366626
  C     -2.588539    -3.479029    -0.062488
  C     -1.234384    -3.934942    -0.047528
  N      1.173019    -3.846708    -0.092191
  N      4.389026    -0.828850    -0.166416
  S      3.110562     1.850816     0.514322
  N     -1.150884     3.693060     0.167059
  N     -4.377221     0.846725     0.131808
  S     -3.068963    -1.876527    -0.535383
  H     -0.574104    -1.286359    -1.214650
  H      1.985775    -0.883980    -1.262572
  H      6.405120    -3.363424     0.158325
  H      7.625817    -0.954929     0.172289
  H      5.737420     4.032186    -0.821565
  H      3.550745     5.306603    -0.602195
  H     -6.364588     3.409665    -0.350902
  H     -7.570131     1.081048    -0.643891
  H     -5.827343    -3.843225     0.696590
  H     -3.594566    -5.218846     0.711032
  H     -2.035682     0.898572     1.582614
  H      0.600192     1.283572     1.497011
  H      1.313268    -4.728180     0.376509
  C      3.841973    -4.465197     0.379059
  N      4.061238    -5.541054     0.725058
  N      7.080128     1.652105    -0.402839
  H      7.562809     1.156241    -1.137740
  H      7.256373     2.642684    -0.411104
  F      1.023551     5.165582    -0.237036
  C     -3.872644     4.505923     0.041724
  N     -4.100503     5.621242    -0.138396
  N     -7.060750    -1.708378    -0.241317
  H     -7.817602    -1.045561    -0.192512
  H     -7.202106    -2.410582    -0.953964
  F     -1.100883    -5.200806     0.424272
  H     -1.285846     4.586830    -0.280614
  H      3.500318    -0.361090    -0.213407
  H     -3.492858     0.400616     0.301254
64
id_28_30_maxcontrast_3_NH_S_CCN_CNOO_CF SCF Done: -2963.29125988 A.U.
  C     -0.423398     3.209771    -0.058492
  C     -0.032003     1.895439     0.398620
  C      1.313840     1.832000     0.416695
  C      1.851481     3.100600    -0.036759
  C      3.158120     3.508713    -0.149476
  C      4.322819     2.677526     0.071605
  C      5.587422     3.034512     0.500964
  C      6.357534     1.867431     0.600166
  C      5.564291     0.794854     0.217149
  C      5.844123    -0.616053     0.137902
  C      4.978932    -1.662011     0.038353
  C      5.269947    -3.078732    -0.008700
  C      4.187454    -3.876387    -0.047181
  C      2.929080    -3.181132    -0.066364
  C      1.703389    -3.734944    -0.138625
  C      0.425306    -3.108054    -0.282000
  C      0.070817    -1.832130    -0.695845
  C     -1.326984    -1.759894    -0.691368
  C     -1.818702    -2.991706    -0.270090
  C     -3.174129    -3.471087    -0.119293
  C     -4.280764    -2.673441    -0.024381
  C     -5.672519    -3.057981    -0.017635
  C     -6.428852    -1.948472     0.073023
  C     -5.551875    -0.788572     0.142123
  C     -5.859687     0.544788     0.194947
  C     -4.963714     1.676214     0.139269
  C     -5.230779     3.003664     0.396899
  C     -4.109387     3.842568     0.300440
  C     -2.948430     3.181749    -0.016514
  C     -1.651313     3.765202    -0.176921
  N      0.758145     3.888467    -0.310154
  N      4.317252     1.314355    -0.091714
  S      3.220209    -1.444663     0.037616
  N     -0.735487    -3.793153    -0.032905
  N     -4.265845    -1.295311     0.054236
  S     -3.274741     1.498801    -0.280667
  H     -0.710332     1.125872     0.727211
  H      1.906411     1.008900     0.777686
  H      5.897818     4.034889     0.756856
  H      7.369378     1.794149     0.955579
  H      6.284818    -3.441766    -0.016425
  H      4.227049    -4.955508    -0.075926
  H     -6.016488    -4.077056    -0.101237
  H     -7.502267    -1.895030     0.092538
  H     -6.216571     3.363616     0.642207
  H     -4.138353     4.908606     0.472537
  H     -1.910576    -0.931513    -1.052967
  H      0.744735    -1.059203    -1.022440
  H      0.806312     4.847112    -0.618866
  C      3.377236     4.877809    -0.467421
  N      3.494360     5.994013    -0.723548
  N      7.277385    -0.966250     0.210736
  O      7.938715    -0.437993     1.080263
  O      7.709409    -1.763847    -0.598138
  F      1.629242    -5.087120    -0.078049
  C     -3.354668    -4.882871    -0.059836
  N     -3.445279    -6.028059     0.000850
  N     -7.290728     0.868679     0.307561
  O     -7.991785     0.137239     0.982197
  O     -7.694555     1.852502    -0.279867
  F     -1.678322     5.091181    -0.452460
  H     -0.775984    -4.757401     0.263683
  H      3.642130     0.842691    -0.671987
  H     -3.444249    -0.789730     0.346344
62
id_28_30_maxcontrast_3_NH_S_CCN_COH_CF SCF Done: -2704.75952111 A.U.
  C     -0.036879    -3.274349     0.015146
  C      0.203193    -1.922636    -0.437744
  C      1.532065    -1.702035    -0.442890
  C      2.211038    -2.898386     0.016479
  C      3.555715    -3.142316     0.156072
  C      4.609590    -2.166349    -0.036637
  C      5.925803    -2.353341    -0.425654
  C      6.528554    -1.089878    -0.522401
  C      5.581123    -0.139158    -0.183881
  C      5.714858     1.291983    -0.184646
  C      4.719551     2.215479    -0.105168
  C      4.860088     3.648782    -0.054773
  C      3.705569     4.340817     0.001574
  C      2.521490     3.520460     0.024014
  C      1.244565     3.943198     0.108882
  C      0.043486     3.181463     0.257322
  C     -0.159789     1.865532     0.640797
  C     -1.542719     1.634465     0.650517
  C     -2.179008     2.811875     0.268944
  C     -3.584176     3.128291     0.139197
  C     -4.576774     2.180231     0.041573
  C     -6.007732     2.360486     0.033975
  C     -6.592898     1.147797    -0.090483
  C     -5.569676     0.136056    -0.171080
  C     -5.716357    -1.216472    -0.271164
  C     -4.678991    -2.209301    -0.209504
  C     -4.836445    -3.559411    -0.431699
  C     -3.644881    -4.293131    -0.316390
  C     -2.547856    -3.515201    -0.023945
  C     -1.197417    -3.961431     0.133552
  N      1.214076    -3.812768     0.271693
  N      4.414085    -0.816804     0.107000
  S      2.984252     1.818837    -0.089752
  N     -1.194647     3.735379     0.037065
  N     -4.357634     0.826489    -0.055090
  S     -3.021481    -1.859875     0.195480
  H     -0.555086    -1.233265    -0.768858
  H      2.022212    -0.811236    -0.796524
  H      6.376063    -3.307259    -0.649370
  H      7.536465    -0.867759    -0.829938
  H      5.827296     4.134771    -0.034920
  H      3.636014     5.417387     0.052338
  H     -6.496097     3.315877     0.143929
  H     -7.656487     0.960789    -0.074928
  H     -5.794992    -3.987076    -0.683686
  H     -3.571332    -5.360990    -0.461879
  H     -2.022479     0.738349     1.001868
  H      0.601786     1.165754     0.937617
  H      1.370551    -4.755309     0.592925
  C      3.938472    -4.472789     0.481326
  N      4.191967    -5.565381     0.741578
  O      7.022590     1.670749    -0.294823
  H      7.074258     2.563582    -0.645016
  F      1.029657     5.286331     0.058193
  C     -3.950037     4.499249     0.095915
  N     -4.203905     5.621914     0.048524
  O     -6.949327    -1.775450    -0.444262
  H     -7.567451    -1.117512    -0.772484
  F     -1.082353    -5.283552     0.412113
  H     -1.349300     4.694807    -0.234110
  H      3.644306    -0.418724     0.621119
  H     -3.480664     0.475356    -0.408543
62
id_28_30_maxcontrast_3_NH_S_CF_CCN_CCN SCF Done: -2738.75942091 A.U.
  C      0.740380     3.291621    -0.036903
  C      0.285746     2.002243    -0.518727
  C     -1.062121     1.987965    -0.525501
  C     -1.537846     3.262805    -0.041512
  C     -2.805737     3.716543     0.106107
  C     -4.032311     2.999312    -0.030584
  C     -5.308547     3.474229    -0.295843
  C     -6.162178     2.369432    -0.372300
  C     -5.408276     1.223185    -0.145176
  C     -5.839619    -0.149739    -0.149194
  C     -5.068511    -1.280052    -0.087672
  C     -5.532687    -2.640617    -0.093943
  C     -4.556670    -3.568262    -0.013994
  C     -3.225378    -3.032813     0.070149
  C     -2.055471    -3.736689     0.154286
  C     -0.732864    -3.181313     0.316474
  C     -0.308622    -1.931654     0.755688
  C      1.088962    -1.923543     0.754946
  C      1.515616    -3.170603     0.309457
  C      2.830548    -3.693611     0.113587
  C      3.988952    -3.006085     0.018278
  C      5.341555    -3.502238    -0.052015
  C      6.179204    -2.447414    -0.119920
  C      5.399976    -1.225615    -0.113840
  C      5.857636     0.065775    -0.200698
  C      5.070178     1.280439    -0.169856
  C      5.507236     2.558766    -0.417224
  C      4.493932     3.534441    -0.342831
  C      3.251648     3.031849    -0.051082
  C      2.017787     3.776742     0.118040
  N     -0.402084     4.010812     0.225271
  N     -4.107853     1.631061     0.052158
  S     -3.308170    -1.278476    -0.000025
  N      0.397772    -3.916905     0.058600
  N      4.082541    -1.615474     0.008085
  S      3.366954     1.314003     0.212830
  H      0.930711     1.216914    -0.872331
  H     -1.684969     1.193055    -0.901577
  H     -5.566729     4.509099    -0.448250
  H     -7.217813     2.380427    -0.591659
  H     -6.587030    -2.869628    -0.163246
  H     -4.728833    -4.635671    -0.008733
  H      5.603369    -4.547721    -0.024094
  H      7.256678    -2.467830    -0.165960
  H      6.536689     2.779085    -0.663118
  H      4.663751     4.588729    -0.513543
  H      1.716593    -1.126588     1.115709
  H     -0.937083    -1.132055     1.105187
  H     -0.413696     4.957240     0.573055
  F     -2.952792     5.023239     0.411771
  C     -7.254479    -0.339926    -0.250049
  N     -8.389766    -0.494532    -0.334318
  C     -2.127763    -5.159764     0.055344
  N     -2.136048    -6.305910    -0.038719
  F      2.884350    -5.041292    -0.004450
  C      7.263497     0.237043    -0.362622
  N      8.396372     0.384401    -0.496836
  C      2.133255     5.152042     0.463183
  N      2.172037     6.269541     0.738390
  H      0.412658    -4.873294    -0.264507
  H     -3.395091     1.071532     0.490758
  H      3.313286    -1.037155    -0.291202
64
id_28_30_maxcontrast_3_NH_S_CF_CCN_CNHH SCF Done: -2665.01233645 A.U.
  C      0.680469     3.346153    -0.022684
  C      0.267555     2.103885    -0.631444
  C     -1.080170     2.037736    -0.648155
  C     -1.609773     3.241044    -0.044184
  C     -2.889614     3.616760     0.182836
  C     -4.096346     2.868580     0.019601
  C     -5.397443     3.312440    -0.154424
  C     -6.217992     2.183127    -0.279022
  C     -5.418876     1.053422    -0.171065
  C     -5.809809    -0.333000    -0.211822
  C     -5.009731    -1.445148    -0.175010
  C     -5.452406    -2.813140    -0.130558
  C     -4.462681    -3.721267    -0.012783
  C     -3.133581    -3.176368     0.041539
  C     -1.959436    -3.855315     0.154616
  C     -0.671694    -3.233308     0.363124
  C     -0.290862    -2.022009     0.926312
  C      1.107579    -1.958163     0.905563
  C      1.573499    -3.136015     0.329942
  C      2.902159    -3.597413     0.076274
  C      4.038466    -2.873736     0.002394
  C      5.400704    -3.331757    -0.115413
  C      6.211339    -2.254694    -0.144881
  C      5.402311    -1.054193    -0.073922
  C      5.832039     0.248528    -0.142934
  C      5.017141     1.445626    -0.114887
  C      5.417284     2.720288    -0.435453
  C      4.383849     3.674486    -0.372727
  C      3.163509     3.155501    -0.018030
  C      1.923102     3.884785     0.142153
  N     -0.508148     4.033230     0.261018
  N     -4.123588     1.495878    -0.002858
  S     -3.248200    -1.413599    -0.133176
  N      0.479865    -3.896204     0.021822
  N      4.099416    -1.481491     0.060977
  S      3.329103     1.457098     0.331434
  H      0.939854     1.384619    -1.068132
  H     -1.672323     1.260387    -1.103272
  H     -5.697675     4.345630    -0.210558
  H     -7.283628     2.170941    -0.443160
  H     -6.504731    -3.058224    -0.162730
  H     -4.652134    -4.782472     0.074025
  H      5.687427    -4.370524    -0.147819
  H      7.287544    -2.244868    -0.215661
  H      6.430526     2.947580    -0.736498
  H      4.506723     4.718999    -0.620106
  H      1.713582    -1.174817     1.329480
  H     -0.951894    -1.288856     1.354763
  H     -0.570440     4.738987     0.976307
  F     -3.074519     4.887350     0.639647
  C     -7.218895    -0.563677    -0.283064
  N     -8.350731    -0.757049    -0.342653
  N     -1.892352    -5.250147     0.001375
  H     -2.744280    -5.687150    -0.313945
  H     -1.495870    -5.738576     0.794686
  F      2.998158    -4.935787    -0.124202
  C      7.231583     0.450809    -0.317857
  N      8.359977     0.624347    -0.461588
  N      2.081165     5.246156     0.408570
  H      1.265679     5.827589     0.306680
  H      2.680852     5.496890     1.179796
  H      0.495012    -4.777324    -0.467925
  H     -3.364645     0.927843     0.335779
  H      3.304317    -0.903512    -0.163691
62
id_28_30_maxcontrast_3_NH_S_CF_CNOO_CF SCF Done: -2977.33136976 A.U.
  C     -0.637535     3.177830    -0.077828
  C     -0.191050     1.870274     0.355767
  C      1.155374     1.855565     0.374859
  C      1.643481     3.149417    -0.055670
  C      2.915860     3.598746    -0.157639
  C      4.139950     2.880511     0.019561
  C      5.389749     3.344300     0.390606
  C      6.246563     2.239846     0.485535
  C      5.521892     1.099521     0.158666
  C      5.898291    -0.290207     0.097666
  C      5.099185    -1.392878     0.031462
  C      5.471175    -2.790078    -0.012332
  C      4.435747    -3.650597    -0.035466
  C      3.139358    -3.030977    -0.040494
  C      1.941845    -3.646625    -0.105508
  C      0.636047    -3.078572    -0.237368
  C      0.228038    -1.812899    -0.640769
  C     -1.168811    -1.791194    -0.626134
  C     -1.606151    -3.044013    -0.207977
  C     -2.927218    -3.558742    -0.037236
  C     -4.088006    -2.873053     0.041377
  C     -5.436687    -3.374231     0.022119
  C     -6.286845    -2.328890     0.058009
  C     -5.516921    -1.095477     0.127179
  C     -5.929940     0.217634     0.152959
  C     -5.098827     1.403497     0.102211
  C     -5.428796     2.710941     0.379926
  C     -4.352374     3.611522     0.291826
  C     -3.158975     3.023352    -0.040878
  C     -1.891555     3.671939    -0.194572
  N      0.514751     3.908334    -0.316509
  N      4.230996     1.517163    -0.115106
  S      3.332133    -1.282210     0.068496
  N     -0.495165    -3.809640     0.017999
  N     -4.193088    -1.484513     0.084300
  S     -3.401682     1.328690    -0.336545
  H     -0.839624     1.071039     0.671807
  H      1.775765     1.047606     0.724493
  H      5.631487     4.370567     0.612631
  H      7.273782     2.250742     0.801813
  H      6.505049    -3.093507    -0.034123
  H      4.539640    -4.725500    -0.064473
  H     -5.692885    -4.418933    -0.050791
  H     -7.360160    -2.366689     0.040684
  H     -6.430008     3.014232     0.637219
  H     -4.438765     4.670968     0.484763
  H     -1.791447    -0.979381    -0.959666
  H      0.867550    -1.011296    -0.965911
  H      0.528075     4.873210    -0.598362
  F      3.073688     4.920094    -0.425303
  N      7.351701    -0.541595     0.142586
  O      8.001601     0.072439     0.963563
  O      7.815242    -1.349384    -0.639045
  F      1.934118    -5.001490    -0.047305
  F     -2.990361    -4.908865     0.047527
  N     -7.371854     0.442681     0.231182
  O     -8.060544    -0.390815     0.797964
  O     -7.821508     1.456228    -0.271435
  F     -1.980924     5.005183    -0.455824
  H     -0.507041    -4.775103     0.306913
  H      3.570285     0.984550    -0.657690
  H     -3.444512    -0.904014     0.428938
62
id_28_30_maxcontrast_3_NH_S_CH_CCN_CCN SCF Done: -2540.26964511 A.U.
  C      0.972747     3.231527    -0.008292
  C      0.409101     1.984098    -0.485413
  C     -0.934064     2.083536    -0.473972
  C     -1.310208     3.397348     0.011154
  C     -2.534302     3.966294     0.161892
  C     -3.799694     3.315602     0.022241
  C     -5.052806     3.873144    -0.213717
  C     -5.980505     2.833277    -0.301324
  C     -5.301676     1.634456    -0.104842
  C     -5.827076     0.297872    -0.124419
  C     -5.141507    -0.888444    -0.075964
  C     -5.705397    -2.208830    -0.107703
  C     -4.801420    -3.208922    -0.043323
  C     -3.435218    -2.776580     0.052940
  C     -2.320762    -3.568300     0.124662
  C     -0.960169    -3.124199     0.302794
  C     -0.433492    -1.921789     0.760138
  C      0.960067    -2.035539     0.763461
  C      1.292614    -3.310241     0.307103
  C      2.560849    -3.954632     0.133936
  C      3.754443    -3.321250     0.041947
  C      5.080278    -3.897998    -0.031280
  C      5.985751    -2.904754    -0.115492
  C      5.283942    -1.635037    -0.115423
  C      5.829304    -0.379504    -0.210169
  C      5.133617     0.889880    -0.178635
  C      5.666761     2.131606    -0.424653
  C      4.731951     3.181348    -0.341172
  C      3.456740     2.773445    -0.043026
  C      2.286271     3.611608     0.135295
  N     -0.103802     4.041585     0.259348
  N     -3.973810     1.954380     0.078442
  S     -3.386426    -1.020332     0.020588
  N      0.108601    -3.950513     0.048449
  N      3.947535    -1.943615     0.012584
  S      3.440379     1.050609     0.211236
  H      0.983934     1.149530    -0.848065
  H     -1.620972     1.342790    -0.848610
  H     -5.248045     4.925525    -0.345232
  H     -7.035907     2.917967    -0.505382
  H     -6.773556    -2.357356    -0.184139
  H     -5.053357    -4.260241    -0.058789
  H      5.277760    -4.958419     0.003375
  H      7.059371    -2.992718    -0.170463
  H      6.709110     2.273219    -0.673996
  H      4.980821     4.220252    -0.509233
  H      1.646860    -1.301637     1.149776
  H     -0.994474    -1.077172     1.119438
  H     -0.018176     4.973185     0.634967
  C     -7.252125     0.209725    -0.229654
  N     -8.395400     0.136492    -0.316721
  C     -2.501803    -4.979321    -0.004073
  N     -2.591379    -6.119902    -0.123393
  C      7.244008    -0.308420    -0.375462
  N      8.384011    -0.240938    -0.512661
  C      2.512273     4.974001     0.478726
  N      2.635305     6.085360     0.754228
  H      0.028232    -4.882671    -0.329024
  H     -3.291606     1.337713     0.486695
  H      3.203809    -1.311254    -0.235391
  H     -2.579325     5.023269     0.399682
  H      2.573909    -5.036405     0.073592
64
id_28_30_maxcontrast_3_NH_S_CH_CCN_CNHH SCF Done: -2466.51948947 A.U.
  C      0.889668     3.294821     0.049896
  C      0.374264     2.105008    -0.581470
  C     -0.974426     2.147895    -0.578361
  C     -1.412580     3.377257     0.054396
  C     -2.659791     3.863873     0.283725
  C     -3.899864     3.169074     0.096068
  C     -5.179572     3.683341    -0.072903
  C     -6.065369     2.609085    -0.219183
  C     -5.332832     1.433311    -0.126457
  C     -5.807671     0.076119    -0.187207
  C     -5.083081    -1.087554    -0.163070
  C     -5.616869    -2.422383    -0.150166
  C     -4.691477    -3.398140    -0.049499
  C     -3.328885    -2.946149     0.021017
  C     -2.204955    -3.707928     0.116775
  C     -0.876044    -3.192004     0.342076
  C     -0.400108    -2.022322     0.918235
  C      0.999702    -2.072063     0.894416
  C      1.380986    -3.277547     0.308415
  C      2.671820    -3.854289     0.068100
  C      3.839622    -3.174773    -0.004394
  C      5.180911    -3.701765    -0.134867
  C      6.052145    -2.676080    -0.178380
  C      5.308907    -1.432255    -0.102019
  C      5.815273    -0.158350    -0.173554
  C      5.080050     1.088946    -0.130082
  C      5.564474     2.336631    -0.440696
  C      4.601257     3.359033    -0.351174
  C      3.353080     2.920481     0.015077
  C      2.171312     3.734854     0.205779
  N     -0.237825     4.067538     0.364567
  N     -4.014060     1.800944     0.049290
  N      0.222742    -3.943135     0.001561
  N      3.988135    -1.790732     0.042701
  H      0.983212     1.348516    -1.048222
  H     -1.628523     1.432492    -1.049882
  H     -5.423987     4.732867    -0.117324
  H     -7.129465     2.660272    -0.386239
  H     -6.683038    -2.595313    -0.193759
  H     -4.952931    -4.445744     0.011537
  H      5.412475    -4.755397    -0.167933
  H      7.126298    -2.723933    -0.263020
  H      6.587754     2.497202    -0.750512
  H      4.793337     4.395964    -0.586020
  H      1.662378    -1.347176     1.337534
  H     -1.001015    -1.244293     1.356651
  H     -0.220554     4.709675     1.140133
  C     -7.228446    -0.063974    -0.272108
  N     -8.369761    -0.184889    -0.342465
  N     -2.241811    -5.103370    -0.071788
  H     -3.122817    -5.460056    -0.408181
  H     -1.911446    -5.634564     0.724723
  C      7.223781    -0.041837    -0.359220
  N      8.359396     0.063274    -0.511752
  N      2.433791     5.075401     0.492659
  H      1.660337     5.715372     0.418556
  H      3.070119     5.268354     1.250797
  H      0.150335    -4.792147    -0.537122
  H     -3.286816     1.182967     0.368364
  H      3.215582    -1.167115    -0.130440
  H      2.724754    -4.928828    -0.062797
  H     -2.748469     4.887277     0.630705
  S     -3.323197    -1.175254    -0.104461
  S      3.402355     1.209410     0.335339
58
id_28_30_maxcontrast_3_NH_S_CH_CH_CH SCF Done: -2171.36434023 A.U.
  C      1.873148     3.182684     0.039202
  C      1.295032     1.942715    -0.448245
  C     -0.046445     2.044149    -0.442309
  C     -0.424830     3.360468     0.038638
  C     -1.652102     3.922621     0.195221
  C     -2.933311     3.290069     0.060964
  C     -4.152182     3.910496    -0.104098
  C     -5.243171     3.029247    -0.208121
  C     -4.903920     1.697325    -0.109237
  C     -5.780865     0.570666    -0.200589
  C     -5.467805    -0.750983    -0.165246
  C     -6.380567    -1.875698    -0.242329
  C     -5.674644    -3.022566    -0.190857
  C     -4.266543    -2.701483    -0.067025
  C     -3.202957    -3.541158     0.010719
  C     -1.848499    -3.122772     0.231280
  C     -1.326365    -1.940809     0.751224
  C      0.070507    -2.041227     0.750985
  C      0.416777    -3.283819     0.235784
  C      1.689750    -3.908166     0.028618
  C      2.895829    -3.297291    -0.028110
  C      4.184977    -3.931053    -0.170217
  C      5.235107    -3.088871    -0.209746
  C      4.901147    -1.689518    -0.111838
  C      5.768366    -0.648892    -0.135437
  C      5.497681     0.752112    -0.076168
  C      6.379419     1.815746    -0.234228
  C      5.650393     3.007531    -0.135606
  C      4.314749     2.678923     0.073544
  C      3.173971     3.537529     0.207836
  N      0.780765     4.008691     0.277280
  N     -4.206924    -1.315878    -0.028183
  N     -0.769949    -3.926024    -0.052592
  N      4.248417     1.308900     0.105187
  S      3.139004    -1.545377     0.023468
  S     -3.181208     1.566016     0.153555
  H     -1.692012     4.979539     0.441098
  H      3.394613     4.569475     0.458006
  H      1.856700     1.108033    -0.833491
  H     -0.736779     1.299958    -0.801222
  H      1.693413    -4.987941    -0.091750
  H     -4.242521     4.986792    -0.168933
  H     -6.263528     3.352174    -0.366638
  H     -7.452201    -1.771181    -0.319917
  H     -6.061903    -4.029918    -0.212855
  H     -3.351795    -0.827034    -0.236536
  H      0.848599     4.892883     0.750400
  H      4.265064    -5.008186    -0.235979
  H      6.264701    -3.404775    -0.316281
  H      7.436821     1.717235    -0.424820
  H      6.031301     4.011074    -0.242469
  H      3.451139     0.806142     0.456295
  H     -0.834368    -4.809000    -0.531383
  H     -3.399552    -4.601075    -0.099437
  H      0.754178    -1.309762     1.145534
  H     -1.896264    -1.130743     1.173722
  H      6.818425    -0.902194    -0.235673
  H     -6.830814     0.810615    -0.319548
62
id_28_30_maxcontrast_3_NH_S_CH_CH_CNOO SCF Done: -2580.36813861 A.U.
  C     -2.308205    -2.740698    -0.069845
  C     -1.394364    -1.843289    -0.765290
  C     -0.163749    -2.387859    -0.752836
  C     -0.228368    -3.669120    -0.076794
  C      0.717951    -4.618362     0.124040
  C      2.124127    -4.491283    -0.102782
  C      3.071260    -5.492114    -0.294971
  C      4.313533    -4.878743    -0.468363
  C      4.135872    -3.501813    -0.361418
  C      5.139969    -2.490705    -0.399843
  C      5.029048    -1.145814    -0.286557
  C      6.123686    -0.217087    -0.260732
  C      5.787253     1.067966    -0.041985
  C      4.366954     1.301181     0.093496
  C      3.682210     2.473564     0.247931
  C      2.250096     2.612285     0.417251
  C      1.341121     1.718195     0.973076
  C      0.069318     2.305880     0.923350
  C      0.204088     3.564210     0.342913
  C     -0.741813     4.613878     0.082074
  C     -2.079952     4.462492    -0.040643
  C     -3.071530     5.500388    -0.260699
  C     -4.278239     4.926467    -0.400378
  C     -4.134500     3.484785    -0.288266
  C     -5.110878     2.563444    -0.458100
  C     -5.020193     1.131387    -0.401666
  C     -5.954211     0.240401    -0.872467
  C     -5.579677    -1.110921    -0.742351
  C     -4.349844    -1.294770    -0.170402
  C     -3.656202    -2.533644     0.154059
  N     -1.559459    -3.813786     0.297462
  N      2.790248    -3.292647    -0.160256
  S      3.522336    -0.241760    -0.082537
  N      1.529021     3.721116     0.049195
  N     -2.789885     3.268623    -0.007890
  S     -3.673754     0.256749     0.274104
  H     -1.690069    -0.924217    -1.240270
  H      0.711246    -1.986961    -1.238764
  H      2.856293    -6.548356    -0.330921
  H      5.258269    -5.365487    -0.652967
  H      7.142328    -0.555730    -0.397734
  H      6.495325     1.874821     0.034058
  H     -2.837259     6.553492    -0.294029
  H     -5.223124     5.418756    -0.573434
  H     -6.881028     0.564134    -1.326565
  H     -6.199752    -1.937564    -1.051057
  H     -0.832587     1.897573     1.349019
  H      1.581789     0.774425     1.430596
  H     -1.981362    -4.577347     0.807942
  H      0.393166    -5.582114     0.500608
  H      6.148760    -2.872346    -0.515137
  N      4.461822     3.715102     0.219716
  O      5.572501     3.732288     0.710201
  O      3.948622     4.692167    -0.310646
  H     -0.350314     5.616805    -0.038533
  H     -6.089883     2.949403    -0.715489
  N     -4.435495    -3.598558     0.729516
  O     -3.847742    -4.609332     1.135046
  O     -5.644493    -3.479829     0.795534
  H      1.955931     4.519588    -0.393891
  H      2.386871    -2.422311     0.146035
  H     -2.335358     2.380515    -0.150609
62
id_28_30_maxcontrast_3_NH_S_CH_CNOO_CF SCF Done: -2778.83707307 A.U.
  C     -0.554637     3.233518    -0.121506
  C     -0.154189     1.902429     0.303534
  C      1.189218     1.828107     0.334545
  C      1.733550     3.101924    -0.087479
  C      3.022245     3.501762    -0.186407
  C      4.221325     2.743491    -0.008475
  C      5.488591     3.171390     0.348696
  C      6.308730     2.041073     0.453210
  C      5.543853     0.920886     0.146765
  C      5.878125    -0.479462     0.097581
  C      5.050059    -1.559735     0.031885
  C      5.390085    -2.965467    -0.002971
  C      4.332034    -3.796603    -0.029708
  C      3.042546    -3.156890    -0.045312
  C      1.835874    -3.763813    -0.106757
  C      0.555033    -3.132275    -0.221467
  C      0.189621    -1.850680    -0.625159
  C     -1.205016    -1.768553    -0.615089
  C     -1.694955    -3.000076    -0.194077
  C     -3.032826    -3.461722    -0.016546
  C     -4.171078    -2.737570     0.054319
  C     -5.534107    -3.197081     0.038791
  C     -6.351760    -2.125486     0.060747
  C     -5.544447    -0.916010     0.116878
  C     -5.917935     0.409205     0.127050
  C     -5.054021     1.570629     0.073628
  C     -5.354478     2.888296     0.332739
  C     -4.255824     3.760416     0.236850
  C     -3.066102     3.151507    -0.078236
  C     -1.787283     3.790049    -0.232193
  N      0.639014     3.907774    -0.344645
  N      4.267112     1.377487    -0.125575
  S      3.287256    -1.410420     0.053039
  N     -0.614253    -3.811158     0.027294
  N     -4.233604    -1.346901     0.081664
  S     -3.352869     1.453708    -0.342484
  H     -0.836166     1.129063     0.613182
  H      1.771936     0.992874     0.685958
  H      5.765302     4.192318     0.553614
  H      7.338377     2.022154     0.761468
  H      6.416428    -3.294409    -0.014489
  H      4.415753    -4.875063    -0.052940
  H     -5.822230    -4.234240    -0.020951
  H     -7.425702    -2.130390     0.043355
  H     -6.350256     3.219046     0.577387
  H     -4.326344     4.824070     0.420935
  H     -1.792914    -0.932247    -0.952288
  H      0.858915    -1.077507    -0.958891
  H      0.713758     4.859334    -0.659904
  F      3.228600     4.817624    -0.453706
  N      7.324606    -0.770152     0.151253
  O      7.983349    -0.183574     0.985258
  O      7.772799    -1.581000    -0.635962
  F     -3.145008    -4.810024     0.083520
  N     -7.353163     0.674822     0.194244
  O     -8.067726    -0.127144     0.775476
  O     -7.774304     1.689580    -0.331147
  H     -0.683767    -4.759556     0.359477
  H      3.576401     0.852714    -0.637218
  H     -3.463782    -0.781235     0.403022
  H     -1.837421     4.856067    -0.431001
  H      1.844874    -4.849537    -0.081557
72
id_28_30_maxcontrast_3_NH_S_CNHH_CCHHH_CNOO SCF Done: -2769.66719121 A.U.
  C     -1.178066    -3.211289     0.019391
  C     -0.629503    -2.138107    -0.781881
  C      0.720407    -2.267515    -0.806516
  C      1.081409    -3.422744    -0.038814
  C      2.277392    -4.077354     0.097181
  C      3.551517    -3.489790    -0.252914
  C      4.690548    -4.107087    -0.739143
  C      5.666995    -3.117408    -0.906737
  C      5.124850    -1.898098    -0.515673
  C      5.792281    -0.613293    -0.462891
  C      5.192706     0.587911    -0.253871
  C      5.839681     1.869157    -0.104594
  C      5.029174     2.908830     0.152926
  C      3.623260     2.582631     0.202455
  C      2.552983     3.412921     0.358092
  C      1.157350     3.042333     0.426717
  C      0.571187     1.857872     0.860260
  C     -0.820981     2.014274     0.799070
  C     -1.085061     3.297640     0.322894
  C     -2.306079     4.038854     0.100407
  C     -3.530207     3.461960    -0.030403
  C     -4.803357     4.139830    -0.144976
  C     -5.765935     3.221737    -0.340805
  C     -5.172764     1.893000    -0.360139
  C     -5.785642     0.694868    -0.555025
  C     -5.124796    -0.594799    -0.483144
  C     -5.624586    -1.790532    -0.941772
  C     -4.775301    -2.896828    -0.732133
  C     -3.601416    -2.584562    -0.110096
  C     -2.516472    -3.464865     0.308350
  N     -0.117885    -3.949590     0.431455
  N      3.827054    -2.152940    -0.134809
  S      3.436090     0.852946    -0.102654
  N      0.125684     3.891561     0.108753
  N     -3.812316     2.105444    -0.112376
  S     -3.576293    -0.882416     0.275600
  H     -1.216783    -1.393056    -1.289732
  H      1.410031    -1.651927    -1.362388
  H      4.778508    -5.150548    -0.997142
  H      6.662025    -3.267543    -1.290183
  H      6.909610     1.983685    -0.182692
  H      5.378395     3.914771     0.311923
  H     -4.908399     5.208175    -0.055688
  H     -6.819941     3.422704    -0.437879
  H     -6.581592    -1.872816    -1.435586
  H     -5.026104    -3.908025    -1.013867
  H     -1.550883     1.299425     1.139545
  H      1.091006     0.997795     1.246144
  H     -0.278078    -4.705312     1.087194
  N      2.311724    -5.352111     0.590383
  H      3.199906    -5.778306     0.787017
  H      1.526780    -5.966211     0.447010
  N      2.843728     4.851840     0.455282
  O      3.802436     5.219885     1.101566
  O      2.093321     5.621376    -0.130462
  N     -2.243198     5.459434    -0.003735
  H     -1.594674     5.887115     0.643169
  H     -2.084854     5.805348    -0.941304
  N     -2.863993    -4.653704     1.003839
  O     -1.952920    -5.373750     1.460235
  O     -4.040223    -4.952732     1.136859
  H      0.273301     4.809650    -0.277680
  H      3.229285    -1.508544     0.359821
  H     -3.106141     1.438145    -0.379897
  C     -7.251059     0.639820    -0.903693
  H     -7.399304     0.246092    -1.913691
  H     -7.789511    -0.017831    -0.216993
  H     -7.720158     1.619343    -0.868578
  C      7.285954    -0.698458    -0.662222
  H      7.511291    -1.124182    -1.642992
  H      7.774704     0.268620    -0.610743
  H      7.739506    -1.348265     0.089156
70
id_28_30_maxcontrast_3_NH_S_CNHH_CCN_CCHHH SCF Done: -2545.11688308 A.U.
  C     -0.566090    -3.383452     0.017074
  C     -0.153093    -2.178244    -0.677150
  C      1.194695    -2.105890    -0.683214
  C      1.735174    -3.249448     0.010375
  C      3.023131    -3.656579     0.194297
  C      4.178264    -2.820484    -0.032832
  C      5.474081    -3.193964    -0.351547
  C      6.241428    -2.026728    -0.459801
  C      5.413384    -0.943959    -0.200352
  C      5.756155     0.457689    -0.213476
  C      4.929125     1.543377    -0.125084
  C      5.340800     2.922285    -0.150829
  C      4.335856     3.810851    -0.050820
  C      3.013613     3.245251     0.072270
  C      1.829331     3.904895     0.164015
  C      0.553472     3.253882     0.363542
  C      0.194035     2.014848     0.887288
  C     -1.204676     1.933962     0.909046
  C     -1.703798     3.123324     0.390693
  C     -3.038159     3.625954     0.174767
  C     -4.137801     2.835303     0.053041
  C     -5.527832     3.213068    -0.022061
  C     -6.278379     2.100482    -0.157819
  C     -5.403334     0.948194    -0.181008
  C     -5.775419    -0.370469    -0.298638
  C     -4.924920    -1.540423    -0.242563
  C     -5.300676    -2.838185    -0.483395
  C     -4.257360    -3.772475    -0.333974
  C     -3.044021    -3.227134     0.005989
  C     -1.794176    -3.915582     0.265675
  N      0.624341    -4.032459     0.365812
  N      4.158764    -1.450942     0.053023
  S      3.175755     1.472877     0.022323
  N     -0.624338     3.908978     0.089901
  N     -4.128256     1.439260    -0.026328
  S     -3.238036    -1.500046     0.206628
  H     -0.826925    -1.495301    -1.166435
  H      1.785430    -1.363199    -1.196232
  H      5.796157    -4.206404    -0.530967
  H      7.285072    -1.955572    -0.721131
  H      6.383368     3.189741    -0.250914
  H      4.501548     4.877327    -0.058948
  H     -5.899481     4.222220     0.066533
  H     -7.353140     2.035264    -0.218862
  H     -6.308924    -3.102787    -0.770663
  H     -4.391426    -4.831291    -0.504713
  H     -1.785151     1.125564     1.321784
  H      0.868553     1.270917     1.273320
  H      0.656683    -4.609261     1.191645
  N      3.313114    -4.966826     0.564212
  H      3.983394    -5.109118     1.302607
  H      2.559074    -5.631862     0.532107
  C      7.152861     0.730661    -0.359499
  N      8.274198     0.954399    -0.478890
  N     -3.108245     5.027848     0.006412
  H     -2.879138     5.546957     0.846325
  H     -3.980941     5.351479    -0.383149
  C     -7.163974    -0.619691    -0.494279
  N     -8.284585    -0.828290    -0.655313
  H     -0.728298     4.790246    -0.387547
  H      3.387912    -0.933227     0.441913
  H     -3.296676     0.919516    -0.257855
  C      1.775984     5.407750     0.037894
  H      1.309681     5.701346    -0.908812
  H      1.186876     5.843591     0.847918
  H      2.759119     5.867373     0.059125
  C     -1.861059    -5.301161     0.858016
  H     -1.157779    -5.976181     0.362244
  H     -1.616341    -5.293551     1.928083
  H     -2.856827    -5.730338     0.773751
66
id_28_30_maxcontrast_3_NH_S_CNHH_CCN_CCN SCF Done: -2650.97671930 A.U.
  C     -0.581585    -3.317181    -0.056835
  C     -0.143792    -2.097195    -0.695813
  C      1.210157    -2.070254    -0.698659
  C      1.701416    -3.258264    -0.057212
  C      2.973065    -3.733180     0.117701
  C      4.153532    -2.929380    -0.071511
  C      5.438959    -3.313729    -0.428376
  C      6.226503    -2.160195    -0.499808
  C      5.423042    -1.072369    -0.181127
  C      5.787167     0.321643    -0.164039
  C      4.970498     1.415411    -0.066519
  C      5.385832     2.791970    -0.091300
  C      4.378370     3.683072    -0.006417
  C      3.069690     3.099999     0.105095
  C      1.880564     3.769350     0.185003
  C      0.572702     3.191208     0.377564
  C      0.167631     1.963247     0.890600
  C     -1.231687     1.941941     0.902533
  C     -1.678744     3.155405     0.387250
  C     -2.995684     3.704257     0.174198
  C     -4.113947     2.938932     0.045343
  C     -5.497192     3.341267    -0.013485
  C     -6.268024     2.242229    -0.151860
  C     -5.413239     1.075609    -0.194128
  C     -5.805378    -0.238243    -0.308639
  C     -4.971114    -1.418819    -0.252302
  C     -5.370464    -2.720621    -0.429879
  C     -4.328222    -3.660887    -0.310011
  C     -3.100343    -3.108936    -0.053470
  C     -1.849799    -3.807330     0.175397
  N      0.566847    -3.991852     0.281906
  N      4.164169    -1.564867     0.072459
  S      3.213703     1.346542     0.071985
  N     -0.568464     3.897452     0.093527
  N     -4.128318     1.544295    -0.051497
  S     -3.261661    -1.379519     0.105300
  H     -0.799575    -1.370233    -1.143360
  H      1.826750    -1.323191    -1.172295
  H      5.750762    -4.317062    -0.670967
  H      7.265397    -2.098834    -0.781448
  H      6.429437     3.057596    -0.185794
  H      4.510116     4.756107    -0.020920
  H     -5.850561     4.355350     0.091795
  H     -7.344532     2.196010    -0.198320
  H     -6.395473    -2.983896    -0.650826
  H     -4.468124    -4.727943    -0.416813
  H     -1.848698     1.157934     1.308339
  H      0.811169     1.190367     1.273868
  H      0.577294    -4.781513     0.909610
  N      3.148554    -5.046166     0.526684
  H      4.089831    -5.330270     0.742138
  H      2.605122    -5.749585     0.047645
  C      7.188145     0.576801    -0.305298
  N      8.312827     0.781333    -0.422235
  C      1.914553     5.192152     0.053618
  N      1.893346     6.336022    -0.064099
  N     -3.023659     5.102365     0.014522
  H     -2.727613     5.620253     0.833336
  H     -3.888681     5.467435    -0.353732
  C     -7.199763    -0.469185    -0.486000
  N     -8.324974    -0.661872    -0.631912
  C     -1.921677    -5.134081     0.676505
  N     -1.910943    -6.213839     1.080154
  H     -0.615915     4.799818    -0.358216
  H      3.418405    -1.058636     0.521648
  H     -3.310530     1.019965    -0.317522
64
id_28_30_maxcontrast_3_NH_S_CNHH_CCN_CF SCF Done: -2665.01460642 A.U.
  C      0.392666     3.302293    -0.045741
  C     -0.018032     2.055475    -0.651187
  C     -1.367328     1.999173    -0.648387
  C     -1.896583     3.192927    -0.035589
  C     -3.189358     3.600086     0.133057
  C     -4.327467     2.728026    -0.033053
  C     -5.634066     3.043652    -0.371825
  C     -6.364347     1.848578    -0.423887
  C     -5.503628     0.805475    -0.112592
  C     -5.781946    -0.610653    -0.106386
  C     -4.893949    -1.649859    -0.045827
  C     -5.211012    -3.054433    -0.100592
  C     -4.144847    -3.876502    -0.056622
  C     -2.879583    -3.203721     0.058317
  C     -1.662163    -3.779700     0.120193
  C     -0.380525    -3.187358     0.338570
  C     -0.016201    -1.959544     0.878314
  C      1.381000    -1.895740     0.881654
  C      1.864160    -3.082287     0.335565
  C      3.201648    -3.571692     0.104451
  C      4.282930    -2.752604    -0.012480
  C      5.686265    -3.077601    -0.066632
  C      6.397861    -1.934002    -0.164582
  C      5.481997    -0.814371    -0.184984
  C      5.800849     0.524674    -0.240422
  C      4.898409     1.650670    -0.151625
  C      5.226751     2.985194    -0.195883
  C      4.124055     3.852371    -0.081515
  C      2.917864     3.206400     0.035225
  C      1.628501     3.802387     0.192057
  N     -0.778667     3.986988     0.255716
  N     -4.267279     1.365026     0.123145
  S     -3.142896    -1.457201     0.067002
  N      0.776490    -3.853666     0.029406
  N      4.223765    -1.357372    -0.079705
  S      3.173286     1.483688     0.069481
  H      0.650030     1.330722    -1.085577
  H     -1.964845     1.225807    -1.103076
  H     -5.986799     4.033853    -0.608904
  H     -7.401989     1.731865    -0.692955
  H     -6.235781    -3.387824    -0.185526
  H     -4.199007    -4.954508    -0.098732
  H      6.093941    -4.073200     0.017362
  H      7.470852    -1.828785    -0.193651
  H      6.246679     3.322549    -0.317530
  H      4.198049     4.930036    -0.092413
  H      1.975502    -1.101191     1.299504
  H     -0.686731    -1.214360     1.270924
  H     -0.782937     4.700461     0.965932
  N     -3.497328     4.926019     0.417727
  H     -4.167000     5.106201     1.148389
  H     -2.759203     5.604366     0.335474
  C     -7.164374    -0.955689    -0.228087
  N     -8.274595    -1.236622    -0.327966
  F     -1.608015    -5.125824    -0.050629
  N      3.292095    -4.965445    -0.078828
  H      3.034071    -5.504400     0.739499
  H      4.174439    -5.279950    -0.453547
  C      7.183507     0.842165    -0.366242
  N      8.299299     1.105738    -0.467588
  F      1.665421     5.087784     0.656851
  H      0.838357    -4.745697    -0.436612
  H     -3.495195     0.900725     0.571851
  H      3.379869    -0.875516    -0.343079
64
id_28_30_maxcontrast_3_NH_S_CNHH_CCN_CH SCF Done: -2466.51860792 A.U.
  C      0.289244     3.352259     0.040792
  C     -0.068345     2.094872    -0.584299
  C     -1.413126     1.973655    -0.600456
  C     -2.003041     3.128992     0.027016
  C     -3.313568     3.475544     0.190738
  C     -4.414395     2.560800     0.004786
  C     -5.732297     2.833291    -0.328891
  C     -6.416301     1.613005    -0.404118
  C     -5.515937     0.597569    -0.112221
  C     -5.745399    -0.827250    -0.126168
  C     -4.825453    -1.837963    -0.063766
  C     -5.102515    -3.250295    -0.141060
  C     -4.011174    -4.037222    -0.094919
  C     -2.758620    -3.340270     0.042959
  C     -1.529454    -3.900330     0.101902
  C     -0.277843    -3.239583     0.315614
  C      0.036760    -1.998023     0.861136
  C      1.429687    -1.868995     0.877517
  C      1.970206    -3.028313     0.328551
  C      3.325853    -3.453306     0.087549
  C      4.373801    -2.590331    -0.020017
  C      5.787665    -2.862807    -0.089601
  C      6.456092    -1.692526    -0.175407
  C      5.499896    -0.607156    -0.171446
  C      5.771328     0.742542    -0.213488
  C      4.833724     1.838519    -0.113671
  C      5.125593     3.181525    -0.132465
  C      3.998417     4.013507     0.000612
  C      2.802143     3.343689     0.105178
  C      1.500114     3.922365     0.276394
  N     -0.926519     3.971280     0.342212
  N     -4.302587     1.199006     0.135055
  S     -3.084227    -1.600503     0.079747
  N      0.918222    -3.849638     0.020680
  N      4.263577    -1.198273    -0.064277
  S      3.111521     1.624954     0.091640
  H      0.634580     1.410281    -1.028663
  H     -1.969125     1.183732    -1.079720
  H     -6.122768     3.813947    -0.545513
  H     -7.449444     1.461892    -0.673237
  H     -6.115788    -3.612067    -0.245625
  H     -4.038958    -5.117202    -0.153677
  H      6.231928    -3.844164    -0.026148
  H      7.524129    -1.547487    -0.213517
  H      6.136303     3.549112    -0.244053
  H      4.051288     5.094008     0.005882
  H      1.983942    -1.050455     1.305110
  H     -0.666401    -1.286566     1.259232
  H     -0.984800     4.617013     1.112763
  N     -3.679726     4.783005     0.492257
  H     -4.365259     4.924807     1.216466
  H     -2.969336     5.491878     0.425480
  C     -7.114885    -1.215174    -0.267773
  N     -8.214186    -1.530884    -0.383557
  N      3.476667    -4.842305    -0.117269
  H      3.272656    -5.397227     0.705946
  H      4.367562    -5.105262    -0.511447
  C      7.142737     1.106198    -0.339870
  N      8.249136     1.407360    -0.441166
  H      1.040675    -4.710724    -0.489513
  H     -3.504819     0.750818     0.554213
  H      3.396769    -0.739195    -0.290859
  H     -1.493106    -4.978810    -0.023302
  H      1.505718     4.950881     0.623789
68
id_28_30_maxcontrast_3_NH_S_CNHH_CCN_CNHH SCF Done: -2577.22283867 A.U.
  C      0.519368     3.354594    -0.038261
  C      0.111629     2.142983    -0.713485
  C     -1.238502     2.080171    -0.719716
  C     -1.772133     3.246635    -0.058732
  C     -3.063155     3.655232     0.114569
  C     -4.211928     2.807303    -0.089250
  C     -5.513283     3.161385    -0.407736
  C     -6.271963     1.985277    -0.483203
  C     -5.433357     0.915826    -0.203866
  C     -5.761785    -0.488933    -0.168555
  C     -4.916262    -1.563366    -0.078832
  C     -5.313459    -2.944536    -0.016420
  C     -4.292136    -3.817423     0.089938
  C     -2.982809    -3.229377     0.125774
  C     -1.789635    -3.882788     0.192295
  C     -0.507676    -3.250819     0.398690
  C     -0.127066    -2.066854     1.016928
  C      1.272131    -1.992846     0.979276
  C      1.740807    -3.134100     0.334146
  C      3.066771    -3.618451     0.034761
  C      4.163703    -2.818383    -0.055591
  C      5.554105    -3.183971    -0.162590
  C      6.299429    -2.060450    -0.224046
  C      5.419711    -0.913377    -0.173720
  C      5.786545     0.412979    -0.215084
  C      4.929611     1.573663    -0.120787
  C      5.307674     2.889137    -0.237090
  C      4.242477     3.802498    -0.122113
  C      3.010739     3.219345     0.065117
  C      1.744331     3.882015     0.249819
  N     -0.657713     4.026711     0.273185
  N     -4.180996     1.438498     0.027085
  S     -3.157089    -1.466782    -0.019912
  N      0.645067    -3.886932     0.012182
  N      4.147603    -1.420352    -0.047438
  S      3.209928     1.487640     0.176419
  H      0.783046     1.438019    -1.174285
  H     -1.833383     1.321722    -1.203355
  H     -5.844874     4.166577    -0.609692
  H     -7.316900     1.899338    -0.734811
  H     -6.357014    -3.224611    -0.041890
  H     -4.445360    -4.884599     0.176213
  H      5.930763    -4.194923    -0.140294
  H      7.373864    -1.986697    -0.281099
  H      6.332840     3.179815    -0.420448
  H      4.367589     4.872598    -0.213603
  H      1.878420    -1.224987     1.430604
  H     -0.788728    -1.359844     1.488081
  H     -0.640189     4.687669     1.036017
  N     -3.360712     4.974045     0.453754
  H     -4.017601     5.117205     1.205001
  H     -2.596464     5.628417     0.436300
  C     -7.157603    -0.783069    -0.254113
  N     -8.279401    -1.026404    -0.325393
  N     -1.705125    -5.268620    -0.007339
  H     -2.560794    -5.717305    -0.293524
  H     -1.244752    -5.773498     0.738828
  N      3.132885    -5.000591    -0.240686
  H      2.895164    -5.586224     0.551218
  H      4.001929    -5.297544    -0.658268
  C      7.177270     0.678816    -0.369047
  N      8.299561     0.902813    -0.493562
  N      1.748164     5.201693     0.786757
  H      1.570126     5.916396     0.089397
  H      2.600669     5.415152     1.284845
  H      0.679627    -4.710103    -0.570096
  H     -3.410711     0.938066     0.439502
  H      3.310681    -0.895089    -0.243025
68
id_28_30_maxcontrast_3_NH_S_CNHH_CCN_CNOO SCF Done: -2875.52043099 A.U.
  C     -1.095441    -3.324806    -0.044722
  C     -0.553282    -2.252137    -0.851432
  C      0.798851    -2.355170    -0.849193
  C      1.168225    -3.491797    -0.056642
  C      2.379625    -4.105301     0.133220
  C      3.642043    -3.467834    -0.162868
  C      4.842121    -4.034678    -0.559309
  C      5.776235    -3.001157    -0.693702
  C      5.142256    -1.809276    -0.370764
  C      5.720375    -0.486456    -0.338782
  C      5.099380     0.720164    -0.188222
  C      5.758617     1.996138    -0.112663
  C      4.939876     3.049065     0.052721
  C      3.534706     2.717320     0.113378
  C      2.457633     3.538737     0.266518
  C      1.086514     3.145211     0.491219
  C      0.557173     1.966582     1.012106
  C     -0.839151     2.072660     0.999169
  C     -1.156803     3.319499     0.468805
  C     -2.400357     4.032364     0.271628
  C     -3.604018     3.427405     0.103749
  C     -4.912316     4.031432    -0.000965
  C     -5.823709     3.066979    -0.230616
  C     -5.144727     1.787949    -0.284163
  C     -5.714677     0.561146    -0.512255
  C     -5.056678    -0.732271    -0.489218
  C     -5.557014    -1.911312    -0.977364
  C     -4.696699    -3.015111    -0.797061
  C     -3.519636    -2.710165    -0.177412
  C     -2.431946    -3.589396     0.231706
  N     -0.028415    -4.040940     0.391086
  N      3.839068    -2.114144    -0.063357
  S      3.359852     0.962888    -0.049899
  N      0.017085     3.938036     0.165711
  N     -3.817047     2.052595    -0.040603
  S     -3.504013    -1.014134     0.250483
  H     -1.147371    -1.531661    -1.386659
  H      1.485869    -1.739292    -1.408026
  H      5.001536    -5.078072    -0.779849
  H      6.803965    -3.089539    -1.006836
  H      6.834543     2.072875    -0.184291
  H      5.280635     4.067322     0.122321
  H     -5.118263     5.082798     0.126869
  H     -6.890483     3.180812    -0.340928
  H     -6.522664    -1.972955    -1.459747
  H     -4.942581    -4.021628    -1.098959
  H     -1.534874     1.352671     1.397400
  H      1.119405     1.138249     1.406740
  H     -0.183140    -4.790596     1.054939
  N      2.438792    -5.371801     0.643096
  H      3.329539    -5.761185     0.896737
  H      1.685082    -6.017336     0.472880
  C      7.143741    -0.460231    -0.490831
  N      8.285550    -0.442997    -0.617582
  N      2.699778     4.996780     0.208335
  O      3.644913     5.409736    -0.432890
  O      1.911179     5.718073     0.795380
  N     -2.244171     5.429003     0.161082
  H     -1.910519     5.875977     1.007097
  H     -3.045160     5.913904    -0.213282
  C     -7.104393     0.552398    -0.822777
  N     -8.225702     0.543103    -1.082313
  N     -2.775891    -4.779949     0.933282
  O     -1.861712    -5.483764     1.403946
  O     -3.949285    -5.089006     1.051877
  H      0.055927     4.888706    -0.168255
  H      3.176818    -1.493614     0.375077
  H     -3.074932     1.406677    -0.259780
66
id_28_30_maxcontrast_3_NH_S_CNHH_CCN_COH SCF Done: -2616.96776117 A.U.
  C      0.453802     3.287687    -0.023977
  C      0.029587     2.055898    -0.640489
  C     -1.320518     2.012374    -0.651252
  C     -1.846254     3.198134    -0.022010
  C     -3.130822     3.608968     0.170470
  C     -4.282561     2.755656    -0.009894
  C     -5.589518     3.095827    -0.318539
  C     -6.336559     1.910814    -0.387952
  C     -5.484490     0.850443    -0.116064
  C     -5.783593    -0.561643    -0.113270
  C     -4.909312    -1.614953    -0.065003
  C     -5.255982    -3.011541    -0.080896
  C     -4.202613    -3.852136    -0.035814
  C     -2.917252    -3.214337     0.030929
  C     -1.702536    -3.821872     0.062111
  C     -0.432415    -3.198550     0.304038
  C     -0.077060    -1.978062     0.867578
  C      1.320107    -1.910754     0.890635
  C      1.812387    -3.090963     0.337322
  C      3.152760    -3.585681     0.131748
  C      4.242500    -2.775865     0.036101
  C      5.642326    -3.117478     0.002199
  C      6.368647    -1.983476    -0.094133
  C      5.466008    -0.853533    -0.134591
  C      5.803992     0.479633    -0.212227
  C      4.915162     1.619380    -0.163403
  C      5.258044     2.943933    -0.299494
  C      4.168815     3.829842    -0.199030
  C      2.961151     3.207999    -0.006560
  C      1.680101     3.840828     0.154972
  N     -0.724088     4.007545     0.295172
  N     -4.236888     1.388416     0.108832
  S     -3.154219    -1.458412     0.004927
  N      0.731084    -3.855737     0.003321
  N      4.200701    -1.379551    -0.035377
  S      3.197793     1.488102     0.125833
  H      0.689835     1.332753    -1.090199
  H     -1.919185     1.251969    -1.126721
  H     -5.933905     4.096620    -0.521071
  H     -7.381148     1.813981    -0.637277
  H     -6.288736    -3.327869    -0.119953
  H     -4.316386    -4.928380    -0.008419
  H      6.037458    -4.117374     0.095105
  H      7.442961    -1.890716    -0.113329
  H      6.277421     3.259252    -0.473516
  H      4.248811     4.904501    -0.269356
  H      1.908113    -1.119035     1.323518
  H     -0.752913    -1.238119     1.260343
  H     -0.732255     4.448226     1.207114
  N     -3.421346     4.931088     0.502175
  H     -4.074917     5.082266     1.254571
  H     -2.648220     5.575248     0.481315
  C     -7.171540    -0.887976    -0.209391
  N     -8.286482    -1.157930    -0.289132
  O     -1.577255    -5.170877    -0.137726
  H     -2.343330    -5.503121    -0.613950
  N      3.239121    -4.979035    -0.049561
  H      2.938790    -5.516739     0.754804
  H      4.133086    -5.301700    -0.387583
  C      7.191015     0.774677    -0.341591
  N      8.310823     1.019319    -0.447526
  O      1.762139     5.160445     0.537639
  H      1.015127     5.622733     0.137462
  H      0.788038    -4.750708    -0.457126
  H     -3.460848     0.900846     0.525070
  H      3.365171    -0.884638    -0.302765
66
id_28_30_maxcontrast_3_NH_S_CNHH_CF_CNOO SCF Done: -2889.56097460 A.U.
  C     -1.382396    -3.288650    -0.060541
  C     -0.783730    -2.260522    -0.884036
  C      0.557456    -2.458494    -0.910815
  C      0.862748    -3.616649    -0.123919
  C      2.036366    -4.303858     0.049517
  C      3.331085    -3.739468    -0.260058
  C      4.493483    -4.371514    -0.672142
  C      5.484372    -3.391945    -0.815609
  C      4.918328    -2.171663    -0.480441
  C      5.565419    -0.894531    -0.443647
  C      5.083124     0.348681    -0.246948
  C      5.879732     1.541581    -0.162853
  C      5.186196     2.662172     0.103860
  C      3.756761     2.476389     0.218390
  C      2.768145     3.401946     0.380746
  C      1.352211     3.134072     0.512045
  C      0.710103     2.026994     1.055307
  C     -0.672723     2.245669     0.976581
  C     -0.873414     3.490814     0.383603
  C     -2.063533     4.257650     0.087587
  C     -3.296067     3.700909    -0.045475
  C     -4.555325     4.386113    -0.250026
  C     -5.525952     3.471813    -0.435500
  C     -4.940431     2.150757    -0.353723
  C     -5.575252     0.969505    -0.508736
  C     -5.087440    -0.373463    -0.410611
  C     -5.755610    -1.507829    -0.796009
  C     -5.007122    -2.689345    -0.617545
  C     -3.756004    -2.486159    -0.104294
  C     -2.728583    -3.453157     0.258336
  N     -0.360230    -4.081697     0.348507
  N      3.604374    -2.400146    -0.156871
  S      3.379152     0.761333    -0.018640
  N      0.364342     4.001721     0.116456
  N     -3.590856     2.339647    -0.055235
  S     -3.524138    -0.784170     0.231180
  H     -1.333882    -1.498357    -1.407441
  H      1.273459    -1.891299    -1.484469
  H      4.590380    -5.421905    -0.896154
  H      6.502065    -3.531839    -1.139045
  H      6.950324     1.506811    -0.301224
  H      5.633624     3.634109     0.221638
  H     -4.648047     5.459229    -0.227556
  H     -6.576893     3.648065    -0.598447
  H     -6.752824    -1.475640    -1.209068
  H     -5.379372    -3.675571    -0.845994
  H     -1.439195     1.606399     1.381898
  H      1.189905     1.184190     1.523105
  H     -0.553008    -4.815591     1.020068
  N      2.027835    -5.571667     0.557521
  H      2.894913    -6.011302     0.810374
  H      1.229773    -6.167880     0.412921
  F      6.898703    -0.999060    -0.635447
  N      3.169590     4.814536     0.399536
  O      4.207352     5.130035     0.943742
  O      2.425934     5.618814    -0.146842
  N     -1.954323     5.663827    -0.102812
  H     -1.287095     6.111140     0.510280
  H     -1.808095     5.952507    -1.061091
  F     -6.889612     1.036879    -0.846720
  N     -3.137062    -4.621329     0.959129
  O     -2.264221    -5.392770     1.402557
  O     -4.326698    -4.849943     1.105535
  H      0.559062     4.883027    -0.330360
  H      2.981588    -1.737314     0.279085
  H     -2.885029     1.656007    -0.281488
66
id_28_30_maxcontrast_3_NH_S_CNHH_CH_CNOO SCF Done: -2691.07187060 A.U.
  C     -1.997705    -2.948315    -0.108103
  C     -1.202826    -2.055993    -0.923083
  C      0.073618    -2.514677    -0.942967
  C      0.139438    -3.712232    -0.159294
  C      1.152149    -4.619807     0.021063
  C      2.535362    -4.327829    -0.272296
  C      3.556108    -5.186129    -0.652674
  C      4.721460    -4.423009    -0.786773
  C      4.411304    -3.102916    -0.481267
  C      5.307261    -1.987595    -0.450684
  C      5.060256    -0.673054    -0.261299
  C      6.064354     0.355815    -0.196170
  C      5.605530     1.593668     0.055651
  C      4.167176     1.686314     0.179896
  C      3.379110     2.788532     0.334132
  C      1.939474     2.807021     0.475584
  C      1.093846     1.853948     1.032568
  C     -0.218097     2.342573     0.959147
  C     -0.171756     3.597086     0.354581
  C     -1.187928     4.582476     0.056645
  C     -2.505886     4.281365    -0.079260
  C     -3.602581     5.207837    -0.276729
  C     -4.733814     4.503077    -0.457375
  C     -4.431644     3.084969    -0.384053
  C     -5.303655     2.063405    -0.552638
  C     -5.069063     0.650048    -0.464752
  C     -5.935517    -0.342903    -0.852042
  C     -5.432275    -1.648410    -0.680759
  C     -4.166904    -1.694189    -0.164124
  C     -3.352692    -2.845621     0.200891
  N     -1.154017    -3.928086     0.304094
  N      3.070731    -3.068584    -0.183781
  S      3.471134     0.072311    -0.028693
  N      1.141071     3.850768     0.077606
  N     -3.071404     3.010992    -0.099711
  S     -3.613962    -0.068060     0.172890
  H     -1.589066    -1.198067    -1.445011
  H      0.891212    -2.097965    -1.509863
  H      3.445715    -6.238548    -0.860837
  H      5.695157    -4.774210    -1.089693
  H      7.110470     0.118791    -0.338578
  H      6.232373     2.463087     0.156188
  H     -3.476964     6.277543    -0.251128
  H     -5.728888     4.891320    -0.614112
  H     -6.910011    -0.125873    -1.268771
  H     -5.988652    -2.542947    -0.912667
  H     -1.093694     1.870275     1.372605
  H      1.399821     0.935213     1.503245
  H     -1.491182    -4.611957     0.971287
  N      0.879985    -5.860503     0.528284
  H      1.640083    -6.469360     0.774604
  H     -0.014459    -6.287766     0.351857
  N      4.049336     4.096101     0.332259
  O      5.126113     4.212070     0.879737
  O      3.480351     5.020566    -0.233528
  N     -0.801136     5.938961    -0.130391
  H     -0.044792     6.237758     0.469194
  H     -0.622284     6.201503    -1.090480
  N     -3.986404    -3.913654     0.892619
  O     -3.285218    -4.844124     1.337517
  O     -5.199364    -3.906716     1.031229
  H      1.502796     4.668798    -0.385203
  H      2.582717    -2.287545     0.226482
  H     -2.520571     2.185504    -0.274457
  H      6.348184    -2.255511    -0.595819
  H     -6.319525     2.342871    -0.805386
70
id_28_30_maxcontrast_3_NH_S_CNHH_CNHH_CNOO SCF Done: -2801.76229571 A.U.
  C      0.931602    -3.356473     0.275453
  C      0.370372    -2.316202     1.110872
  C     -0.981183    -2.381863     1.022399
  C     -1.332042    -3.454987     0.136787
  C     -2.536434    -3.963258    -0.272211
  C     -3.810154    -3.295046    -0.108175
  C     -5.082685    -3.841586    -0.154071
  C     -6.001651    -2.792794    -0.026823
  C     -5.285730    -1.611238     0.102958
  C     -5.825421    -0.276905     0.295165
  C     -5.133993     0.897541     0.222909
  C     -5.622607     2.201758     0.561228
  C     -4.722391     3.200816     0.479219
  C     -3.399210     2.792488     0.072657
  C     -2.255814     3.540337    -0.053855
  C     -0.933517     3.084081    -0.424335
  C     -0.457795     1.805079    -0.704260
  C      0.934541     1.874456    -0.853235
  C      1.317207     3.200459    -0.669169
  C      2.600354     3.865512    -0.711095
  C      3.773905     3.211226    -0.492039
  C      5.114317     3.756925    -0.539664
  C      5.984285     2.806693    -0.142976
  C      5.258115     1.593359     0.166755
  C      5.729972     0.409017     0.636651
  C      4.937163    -0.803784     0.763577
  C      5.196456    -1.855601     1.606322
  C      4.292250    -2.933561     1.462300
  C      3.336508    -2.722877     0.514635
  C      2.274266    -3.608843     0.038856
  N     -0.121302    -4.028850    -0.249153
  N     -3.955337    -1.942614     0.052529
  S     -3.446898     1.069214    -0.301541
  N      0.174950     3.903720    -0.417667
  N      3.917107     1.882957    -0.122896
  S      3.569050    -1.174885    -0.244807
  H      0.954991    -1.632898     1.703977
  H     -1.678742    -1.771650     1.574864
  H     -5.316996    -4.890262    -0.242857
  H     -7.075520    -2.870488    -0.055345
  H     -6.634498     2.377269     0.899552
  H     -4.941408     4.221280     0.738267
  H      5.327234     4.760868    -0.867365
  H      7.058678     2.906738    -0.107927
  H      6.007069    -1.827733     2.320077
  H      4.346048    -3.848396     2.035825
  H      1.579559     1.058121    -1.130872
  H     -1.034419     0.904005    -0.795448
  H      0.055820    -4.720896    -0.967647
  N     -2.568791    -5.160243    -0.936731
  H     -3.417854    -5.458655    -1.381632
  H     -1.884977    -5.868282    -0.728071
  N     -7.194461    -0.282402     0.542052
  H     -7.509650    -0.959557     1.220544
  H     -7.634695     0.615660     0.649152
  N     -2.375794     4.969467     0.256059
  O     -3.144584     5.330437     1.126654
  O     -1.676064     5.751980    -0.376016
  N      2.659469     5.276548    -0.917524
  H      2.038846     5.603721    -1.646086
  H      2.527410     5.826939    -0.077950
  N      7.040366     0.281877     1.129157
  H      7.559727    -0.479882     0.711910
  H      7.572822     1.137965     1.134272
  N      2.659717    -4.698526    -0.783465
  O      1.771761    -5.413600    -1.287959
  O      3.846689    -4.912291    -0.969654
  H      0.122071     4.905239    -0.333633
  H     -3.189645    -1.287982     0.076392
  H      3.155700     1.375513     0.299840
66
id_28_30_maxcontrast_3_NH_S_CNHH_CNOO_CF SCF Done: -2889.54265928 A.U.
  C     -0.525239     3.179145    -0.067515
  C     -0.069710     1.931778     0.505641
  C      1.280578     1.933694     0.523397
  C      1.767594     3.167934    -0.044912
  C      3.039906     3.651946    -0.147248
  C      4.222828     2.851950     0.068723
  C      5.468808     3.246005     0.525005
  C      6.282294     2.107863     0.602939
  C      5.534276     1.015615     0.180886
  C      5.864719    -0.385530     0.088284
  C      5.030831    -1.459274     0.002977
  C      5.366320    -2.866167    -0.026011
  C      4.308385    -3.697683    -0.031053
  C      3.029889    -3.042735    -0.047571
  C      1.821609    -3.636228    -0.097842
  C      0.522418    -3.062762    -0.262336
  C      0.115915    -1.822679    -0.740976
  C     -1.283064    -1.809882    -0.749507
  C     -1.723851    -3.038448    -0.266469
  C     -3.040125    -3.600802    -0.093394
  C     -4.175800    -2.856102     0.006614
  C     -5.547432    -3.282908    -0.042239
  C     -6.352041    -2.204652     0.056954
  C     -5.527189    -1.016088     0.183872
  C     -5.898566     0.314893     0.225642
  C     -5.038206     1.475977     0.126136
  C     -5.343755     2.809875     0.280053
  C     -4.243860     3.676323     0.148847
  C     -3.053972     3.039601    -0.090731
  C     -1.775047     3.653296    -0.276846
  N      0.620731     3.913108    -0.346362
  N      4.277734     1.496741    -0.137815
  S      3.266716    -1.295868     0.017673
  N     -0.609735    -3.783136     0.010883
  N     -4.227768    -1.465088     0.135043
  S     -3.324691     1.328080    -0.233418
  H     -0.713420     1.166328     0.906226
  H      1.905690     1.174532     0.964243
  H      5.725068     4.247200     0.830056
  H      7.289833     2.060510     0.973757
  H      6.391809    -3.197235    -0.041013
  H      4.381738    -4.775417    -0.037507
  H     -5.874839    -4.298790    -0.201002
  H     -7.425609    -2.192260     0.027574
  H     -6.344807     3.155173     0.473757
  H     -4.312995     4.750689     0.239029
  H     -1.904692    -1.019074    -1.132575
  H      0.759002    -1.034232    -1.092698
  H      0.603075     4.660074    -1.020283
  N      3.280907     5.001193    -0.383556
  H      3.976738     5.241560    -1.070998
  H      2.501655     5.633985    -0.321326
  N      7.307162    -0.689024     0.140279
  O      7.972338    -0.124245     0.984626
  O      7.750207    -1.489629    -0.661240
  F      1.796109    -4.990481     0.003143
  N     -3.061497    -5.001482     0.031591
  H     -2.721971    -5.494775    -0.785465
  H     -3.940478    -5.381667     0.348126
  N     -7.328078     0.569211     0.334925
  O     -8.021775    -0.247602     0.924547
  O     -7.777351     1.588438    -0.161096
  F     -1.844692     4.952894    -0.698454
  H     -0.638255    -4.698059     0.433612
  H      3.595410     1.003408    -0.690419
  H     -3.442735    -0.929146     0.469093
70
id_28_30_maxcontrast_3_NH_S_CNHH_CNOO_CNOO SCF Done: -3100.05340282 A.U.
  C      0.740359    -3.276172    -0.004127
  C      0.217985    -2.200360     0.814200
  C     -1.133453    -2.272634     0.801125
  C     -1.525138    -3.393013    -0.008249
  C     -2.759340    -3.940958    -0.225511
  C     -3.982905    -3.230932     0.089106
  C     -5.193777    -3.707824     0.555842
  C     -6.051606    -2.611519     0.718937
  C     -5.359882    -1.470277     0.333740
  C     -5.787403    -0.095007     0.263436
  C     -5.062309     1.041983     0.130128
  C     -5.556814     2.395890     0.032105
  C     -4.607001     3.338713    -0.057378
  C     -3.248095     2.842012    -0.057667
  C     -2.088444     3.542644    -0.187557
  C     -0.749475     3.030648    -0.377801
  C     -0.302095     1.761213    -0.738175
  C      1.098055     1.789756    -0.787246
  C      1.499860     3.077473    -0.452496
  C      2.787212     3.744786    -0.416817
  C      3.967567     3.104380    -0.222279
  C      5.311666     3.624579    -0.312429
  C      6.191740     2.640939    -0.042563
  C      5.444469     1.423540     0.245418
  C      5.833186     0.151151     0.577340
  C      4.860708    -0.934489     0.712465
  C      4.496808    -1.629357     1.826798
  C      3.522787    -2.628261     1.572780
  C      3.139423    -2.698566     0.265781
  C      2.068753    -3.520332    -0.301154
  N     -0.336578    -3.976289    -0.445147
  N     -4.096995    -1.872309    -0.036297
  S     -3.291484     1.082567     0.104394
  N      0.372123     3.798165    -0.200835
  N      4.122659     1.759256     0.108892
  S      4.007050    -1.533196    -0.682609
  H      0.830840    -1.489022     1.341481
  H     -1.812518    -1.640556     1.350878
  H     -5.408500    -4.732239     0.815201
  H     -7.052532    -2.628772     1.111808
  H     -6.613108     2.612205     0.019821
  H     -4.822456     4.391281    -0.125270
  H      5.565288     4.633715    -0.599442
  H      7.264524     2.687395    -0.044130
  H      4.935832    -1.442587     2.796610
  H      3.110397    -3.278644     2.332233
  H      1.736692     0.978445    -1.097481
  H     -0.914265     0.911345    -0.982411
  H     -0.193793    -4.689905    -1.150800
  N     -2.892974    -5.187868    -0.766725
  H     -3.805651    -5.519351    -1.024770
  H     -2.173374    -5.877664    -0.626528
  N     -7.255029     0.079225     0.364164
  O     -7.804681    -0.429244     1.317996
  O     -7.811109     0.716150    -0.505848
  N     -2.204403     5.018493    -0.163496
  O     -3.049679     5.523293     0.545600
  O     -1.420299     5.654828    -0.847566
  N      2.705126     5.142788    -0.515268
  H      2.285744     5.478176    -1.374174
  H      3.559018     5.636013    -0.304742
  N      7.220940    -0.167974     0.786215
  O      8.060673     0.716802     0.654874
  O      7.495614    -1.314582     1.095949
  N      2.421873    -4.561622    -1.195793
  O      1.518800    -5.278933    -1.665995
  O      3.596661    -4.721762    -1.478935
  H      0.390696     4.786810    -0.002945
  H     -3.426904    -1.312120    -0.539866
  H      3.372933     1.150035     0.390859
68
id_28_30_maxcontrast_3_NH_S_CNHH_COH_CNHH SCF Done: -2543.19347502 A.U.
  C     -0.424740    -3.360236     0.063226
  C     -0.058570    -2.143081    -0.622249
  C      1.286273    -2.030212    -0.644901
  C      1.873316    -3.163559     0.027388
  C      3.175298    -3.524388     0.190037
  C      4.297120    -2.648572    -0.068035
  C      5.590270    -2.973397    -0.447135
  C      6.310168    -1.776711    -0.585041
  C      5.455706    -0.729886    -0.278899
  C      5.749046     0.677014    -0.264588
  C      4.880793     1.713414    -0.140605
  C      5.228792     3.102086     0.030587
  C      4.182470     3.938270     0.174228
  C      2.888252     3.310005     0.131473
  C      1.687811     3.941918     0.229355
  C      0.416006     3.272150     0.369351
  C      0.073663     2.028725     0.873621
  C     -1.324280     1.905044     0.826792
  C     -1.845299     3.079105     0.291541
  C     -3.198649     3.515567     0.046621
  C     -4.255390     2.658101    -0.026678
  C     -5.660544     2.983293    -0.098646
  C     -6.368303     1.837294    -0.191140
  C     -5.456037     0.715821    -0.193754
  C     -5.761137    -0.606220    -0.289468
  C     -4.863622    -1.723347    -0.192763
  C     -5.182671    -3.037686    -0.440972
  C     -4.096895    -3.920473    -0.295185
  C     -2.916797    -3.302364     0.042578
  C     -1.638192    -3.943018     0.268967
  N      0.791578    -4.000314     0.400907
  N      4.233400    -1.283012     0.031236
  S      3.106421     1.567124    -0.140634
  N     -0.770660     3.901166     0.043122
  N     -4.180639     1.270026    -0.042621
  S     -3.185017    -1.597271     0.271635
  H     -0.756754    -1.472303    -1.094525
  H      1.844520    -1.257937    -1.150003
  H      5.937898    -3.973986    -0.645506
  H      7.336977    -1.657817    -0.887206
  H      6.257306     3.430800     0.104900
  H      4.270178     4.998492     0.362848
  H     -6.034912     3.991664    -0.037225
  H     -7.444815     1.753477    -0.198521
  H     -6.177754    -3.332692    -0.737898
  H     -4.147736    -4.986090    -0.465786
  H     -1.897823     1.081329     1.216408
  H      0.760970     1.307982     1.282861
  H      0.838259    -4.418551     1.321060
  N      3.520698    -4.827867     0.556411
  H      4.181535    -4.926316     1.311755
  H      2.763045    -5.490605     0.577426
  O      7.099139     0.910134    -0.371447
  H      7.236866     1.762375    -0.791987
  N      1.679845     5.352676     0.214007
  H      2.021000     5.800001    -0.622251
  H      0.865168     5.794252     0.606767
  N     -3.471290     4.904974    -0.124776
  H     -2.931847     5.501858     0.486820
  H     -3.418635     5.231772    -1.080817
  O     -7.066147    -0.997753    -0.502586
  H     -7.506994    -0.338195    -1.043039
  N     -1.724428    -5.296992     0.637517
  H     -0.853004    -5.801267     0.587855
  H     -2.251914    -5.492187     1.476538
  H     -0.831064     4.745072    -0.501059
  H      3.465303    -0.784753     0.452927
  H     -3.344851     0.804396    -0.360954
68
id_28_30_maxcontrast_3_NH_S_CNHH_COH_CNOO SCF Done: -2841.51089286 A.U.
  C     -1.297273    -3.233630     0.024916
  C     -0.721408    -2.179361    -0.782368
  C      0.623331    -2.348278    -0.814016
  C      0.954843    -3.511955    -0.045372
  C      2.136812    -4.191810     0.088735
  C      3.418932    -3.622459    -0.266543
  C      4.545003    -4.249613    -0.775996
  C      5.530313    -3.271192    -0.957286
  C      5.000733    -2.058111    -0.545664
  C      5.675831    -0.787269    -0.498338
  C      5.143161     0.440609    -0.257974
  C      5.880816     1.652978    -0.051407
  C      5.137408     2.741801     0.224433
  C      3.713099     2.510932     0.232747
  C      2.684250     3.399305     0.389734
  C      1.274190     3.077919     0.443676
  C      0.650531     1.912607     0.876719
  C     -0.735817     2.101521     0.789002
  C     -0.960545     3.388363     0.300015
  C     -2.162035     4.152165     0.057658
  C     -3.395175     3.589539    -0.071592
  C     -4.662537     4.274816    -0.198072
  C     -5.635416     3.359410    -0.379029
  C     -5.048271     2.037407    -0.378919
  C     -5.676461     0.848288    -0.561377
  C     -5.106497    -0.470298    -0.449006
  C     -5.694793    -1.633969    -0.876177
  C     -4.905333    -2.780969    -0.658230
  C     -3.698010    -2.520926    -0.071092
  C     -2.641165    -3.443872     0.325002
  N     -0.256866    -4.004350     0.430019
  N      3.710063    -2.290871    -0.138217
  S      3.411927     0.803595    -0.120954
  N      0.268824     3.948580     0.098800
  N     -3.683305     2.231900    -0.127618
  S     -3.566781    -0.816394     0.285750
  H     -1.288067    -1.419425    -1.291047
  H      1.326724    -1.755412    -1.377113
  H      4.615387    -5.292859    -1.040019
  H      6.522970    -3.403331    -1.352574
  H      6.962576     1.689476    -0.070626
  H      5.548637     3.712973     0.436745
  H     -4.760327     5.344480    -0.117529
  H     -6.693642     3.563468    -0.449687
  H     -6.667659    -1.641021    -1.343876
  H     -5.215476    -3.782195    -0.913972
  H     -1.488439     1.409111     1.126091
  H      1.141247     1.043915     1.280700
  H     -0.434937    -4.754980     1.086888
  N      2.152090    -5.466481     0.580358
  H      3.032133    -5.906764     0.782511
  H      1.353540    -6.065725     0.450803
  O      7.013945    -0.943289    -0.702795
  H      7.401914    -0.111909    -0.988225
  N      3.036484     4.817099     0.499299
  O      4.055865     5.137448     1.078179
  O      2.276378     5.632096    -0.010002
  N     -2.077770     5.571319    -0.065976
  H     -1.455221     5.998152     0.607366
  H     -1.853018     5.895147    -0.998409
  O     -7.007444     0.808594    -0.903351
  H     -7.238599     1.614459    -1.371240
  N     -3.021885    -4.628649     1.011681
  O     -2.131223    -5.376600     1.461225
  O     -4.205802    -4.894376     1.142466
  H      0.448917     4.871564    -0.260709
  H      3.125239    -1.635481     0.358294
  H     -2.984550     1.566653    -0.420383
72
id_28_30_maxcontrast_3_NH_S_CNOO_CCHHH_CNHH SCF Done: -2769.67148486 A.U.
  C      0.570776    -3.228738     0.016928
  C      0.639560    -2.000322    -0.726061
  C      1.922735    -1.569033    -0.732888
  C      2.726391    -2.507564     0.025685
  C      4.094038    -2.464107     0.270041
  C      4.939459    -1.352895    -0.141534
  C      6.202888    -1.311289    -0.696458
  C      6.530073     0.036648    -0.912506
  C      5.466286     0.820375    -0.491283
  C      5.362220     2.263874    -0.480878
  C      4.220531     2.975830    -0.298025
  C      4.095114     4.411825    -0.169544
  C      2.848675     4.871049     0.027162
  C      1.821600     3.861227     0.066120
  C      0.492608     4.107551     0.190062
  C     -0.538321     3.103139     0.369709
  C     -0.538019     1.821539     0.900189
  C     -1.869816     1.371624     0.935432
  C     -2.678109     2.384411     0.422956
  C     -4.124171     2.446057     0.294414
  C     -4.936236     1.346452     0.142980
  C     -6.381216     1.232219     0.064942
  C     -6.692398    -0.050447    -0.190320
  C     -5.481493    -0.841799    -0.271292
  C     -5.373057    -2.179589    -0.501509
  C     -4.144488    -2.944661    -0.475629
  C     -4.009622    -4.257579    -0.874779
  C     -2.717964    -4.780954    -0.700831
  C     -1.826648    -3.877861    -0.180646
  C     -0.437663    -4.142688     0.148363
  N      1.871167    -3.473983     0.447677
  N      4.502162    -0.053181    -0.034098
  S      2.577276     2.274389    -0.168323
  N     -1.841762     3.408676     0.081517
  N     -4.449417     0.069472    -0.025957
  S     -2.618442    -2.371166     0.151797
  H     -0.189155    -1.541621    -1.240151
  H      2.306919    -0.701942    -1.242417
  H      6.812018    -2.171413    -0.909866
  H      7.447438     0.402777    -1.342942
  H      4.956627     5.061216    -0.196402
  H      2.598889     5.910620     0.180577
  H     -7.057790     2.053774     0.204349
  H     -7.691707    -0.438161    -0.292718
  H     -4.821821    -4.828964    -1.297628
  H     -2.426656    -5.784012    -0.978762
  H     -2.210277     0.451134     1.379768
  H      0.322689     1.293849     1.274890
  H      2.228759    -4.190030     1.068433
  N      4.720646    -3.577320     0.894972
  O      4.009006    -4.484517     1.371057
  O      5.937788    -3.627514     0.946917
  C      6.678066     2.969767    -0.702042
  H      7.104299     2.676004    -1.664487
  H      6.581681     4.051043    -0.710303
  H      7.400454     2.694686     0.069821
  N      0.067803     5.451447     0.161537
  H      0.231735     5.962693    -0.691362
  H     -0.823772     5.651436     0.584470
  N     -4.753415     3.749617     0.310133
  O     -4.085473     4.715541    -0.054954
  O     -5.910937     3.859600     0.673213
  C     -6.607561    -2.984100    -0.823433
  H     -7.513099    -2.387177    -0.786794
  H     -6.540345    -3.407942    -1.828874
  H     -6.722757    -3.815058    -0.123906
  N     -0.176541    -5.433777     0.539559
  H      0.777050    -5.740733     0.633070
  H     -0.860140    -5.919176     1.095997
  H     -2.186707     4.262671    -0.326345
  H      3.701323     0.222351     0.512202
  H     -3.479999    -0.090915    -0.255398
70
id_28_30_maxcontrast_3_NH_S_CNOO_CCN_CCHHH SCF Done: -2843.41617115 A.U.
  C      0.366525    -3.392650     0.008922
  C      0.519826    -2.155187    -0.737247
  C      1.816586    -1.796313    -0.723018
  C      2.560880    -2.777558     0.058557
  C      3.918339    -2.790989     0.305834
  C      4.819545    -1.719985    -0.087435
  C      6.093494    -1.737117    -0.622893
  C      6.488637    -0.408817    -0.833922
  C      5.455106     0.416727    -0.426109
  C      5.405158     1.859582    -0.455191
  C      4.328967     2.683187    -0.295060
  C      4.366613     4.123224    -0.322595
  C      3.175230     4.719517    -0.158406
  C      2.050342     3.828677     0.019707
  C      0.746640     4.172801     0.163786
  C     -0.332623     3.228126     0.377788
  C     -0.387300     1.927313     0.866187
  C     -1.736521     1.551418     0.947353
  C     -2.505031     2.624102     0.499964
  C     -3.947103     2.749701     0.397275
  C     -4.806136     1.703457     0.193423
  C     -6.256303     1.660149     0.088182
  C     -6.623751     0.402826    -0.212492
  C     -5.442271    -0.429000    -0.291901
  C     -5.406422    -1.772355    -0.543052
  C     -4.267637    -2.665668    -0.520425
  C     -4.279851    -3.990703    -0.884009
  C     -3.050183    -4.641468    -0.685431
  C     -2.058460    -3.831398    -0.191604
  C     -0.703981    -4.209757     0.176273
  N      1.644141    -3.694695     0.467164
  N      4.439195    -0.399545     0.016051
  S      2.662496     2.155806    -0.052953
  N     -1.629771     3.615673     0.164196
  N     -4.375931     0.406395    -0.019331
  S     -2.694603    -2.232052     0.083986
  H     -0.272979    -1.659786    -1.272602
  H      2.262390    -0.964339    -1.241849
  H      6.663976    -2.623999    -0.832295
  H      7.423073    -0.069494    -1.251318
  H      5.297700     4.651259    -0.472947
  H      3.057341     5.791943    -0.164037
  H     -6.896114     2.509008     0.241469
  H     -7.626602     0.033774    -0.359356
  H     -5.162017    -4.475839    -1.277670
  H     -2.890768    -5.683283    -0.923335
  H     -2.108170     0.636880     1.379354
  H      0.448818     1.335332     1.195210
  H      1.935891    -4.470688     1.044266
  N      4.501489    -3.944604     0.938188
  O      3.749330    -4.804657     1.413869
  O      5.711860    -4.042779     0.979691
  C      6.662105     2.494979    -0.710771
  N      7.667686     3.009619    -0.922874
  C      0.321745     5.619807     0.085456
  H     -0.210528     5.818836    -0.850605
  H     -0.350535     5.871122     0.908521
  H      1.159914     6.307643     0.126047
  N     -4.523396     4.084229     0.483387
  O     -3.832160     5.026992     0.112438
  O     -5.652136     4.220655     0.910845
  C     -6.658724    -2.389595    -0.847712
  N     -7.657409    -2.899556    -1.100397
  C     -0.522426    -5.568264     0.800439
  H      0.468555    -5.978422     0.604200
  H     -0.664282    -5.518182     1.884739
  H     -1.254382    -6.278619     0.419785
  H     -1.953093     4.511668    -0.166067
  H      3.651927    -0.089359     0.562588
  H     -3.409682     0.187590    -0.209288
66
id_28_30_maxcontrast_3_NH_S_CNOO_CCN_CCN SCF Done: -2949.25619609 A.U.
  C      0.443524    -3.348105    -0.052729
  C      0.576791    -2.068677    -0.724756
  C      1.875989    -1.721844    -0.722082
  C      2.634330    -2.754371    -0.023656
  C      3.992661    -2.777761     0.182615
  C      4.881315    -1.678297    -0.140203
  C      6.161712    -1.650522    -0.667176
  C      6.538698    -0.310661    -0.805170
  C      5.489779     0.480246    -0.362714
  C      5.415335     1.919155    -0.346314
  C      4.320593     2.718787    -0.186443
  C      4.319960     4.158467    -0.207317
  C      3.105788     4.720311    -0.076796
  C      2.022362     3.782262     0.070242
  C      0.701219     4.100414     0.184815
  C     -0.406725     3.192901     0.392040
  C     -0.472143     1.897790     0.887350
  C     -1.825005     1.535040     0.945526
  C     -2.577371     2.611469     0.476940
  C     -4.017920     2.729399     0.345144
  C     -4.864441     1.673778     0.142550
  C     -6.314330     1.612206     0.032764
  C     -6.666760     0.344383    -0.239912
  C     -5.475448    -0.476253    -0.299808
  C     -5.423638    -1.826331    -0.510728
  C     -4.274678    -2.704855    -0.464275
  C     -4.285532    -4.059388    -0.697683
  C     -3.032644    -4.672379    -0.527198
  C     -2.031495    -3.800435    -0.184746
  C     -0.654027    -4.144246     0.118690
  N      1.714663    -3.695568     0.349215
  N      4.480615    -0.370028     0.028065
  S      2.662926     2.141474     0.022227
  N     -1.691328     3.596443     0.149839
  N     -4.419419     0.377889    -0.047849
  S     -2.672866    -2.192547    -0.013185
  H     -0.229123    -1.536495    -1.201739
  H      2.313276    -0.862665    -1.201955
  H      6.743416    -2.516273    -0.926466
  H      7.468544     0.061663    -1.204313
  H      5.239023     4.713053    -0.334969
  H      2.920792     5.785274    -0.084198
  H     -6.963614     2.456841     0.169237
  H     -7.665471    -0.039591    -0.376703
  H     -5.183132    -4.591795    -0.978945
  H     -2.859138    -5.732236    -0.652433
  H     -2.212800     0.627581     1.377331
  H      0.356313     1.304016     1.233624
  H      1.991149    -4.538170     0.837772
  N      4.602702    -3.982612     0.720975
  O      3.864586    -4.858701     1.165458
  O      5.811266    -4.075581     0.704194
  C      6.664993     2.583027    -0.568875
  N      7.665114     3.117175    -0.753343
  C      0.357393     5.484407     0.078228
  N      0.052268     6.588478    -0.020227
  N     -4.601266     4.064344     0.399235
  O     -3.902932     4.998019     0.027834
  O     -5.739428     4.199729     0.799835
  C     -6.670723    -2.469973    -0.781304
  N     -7.665497    -3.000437    -1.004431
  C     -0.435805    -5.456893     0.632761
  N     -0.241988    -6.514782     1.039964
  H     -1.991657     4.505995    -0.176681
  H      3.701740    -0.103608     0.608945
  H     -3.451793     0.171238    -0.240522
64
id_28_30_maxcontrast_3_NH_S_CNOO_CCN_CF SCF Done: -2963.30878259 A.U.
  C      0.469387    -3.264380    -0.048815
  C      0.614903    -1.972119    -0.679710
  C      1.922124    -1.648420    -0.676456
  C      2.669106    -2.714150    -0.019816
  C      4.033046    -2.759829     0.191689
  C      4.930260    -1.655781    -0.102021
  C      6.213927    -1.615270    -0.615757
  C      6.588367    -0.269600    -0.733588
  C      5.533992     0.511317    -0.292220
  C      5.434353     1.951616    -0.281169
  C      4.317468     2.725701    -0.150809
  C      4.271045     4.166667    -0.201419
  C      3.038626     4.695116    -0.108958
  C      1.985707     3.724681     0.045712
  C      0.671559     3.998142     0.139469
  C     -0.444629     3.130592     0.372188
  C     -0.534978     1.853276     0.906299
  C     -1.894241     1.519119     0.955672
  C     -2.622062     2.594122     0.442674
  C     -4.059035     2.724023     0.283673
  C     -4.908821     1.664382     0.104700
  C     -6.357834     1.589121     0.002874
  C     -6.702941     0.308132    -0.218657
  C     -5.506409    -0.505624    -0.256264
  C     -5.442248    -1.864787    -0.410167
  C     -4.280741    -2.723733    -0.344621
  C     -4.275724    -4.094851    -0.468265
  C     -3.004154    -4.671295    -0.320850
  C     -2.007089    -3.751875    -0.104920
  C     -0.623336    -4.042040     0.121113
  N      1.744160    -3.653450     0.324959
  N      4.526422    -0.349845     0.082576
  S      2.675603     2.097023     0.043020
  N     -1.714225     3.552562     0.096638
  N     -4.456971     0.365978    -0.047152
  S     -2.669549    -2.148357    -0.025694
  H     -0.183532    -1.405334    -1.129632
  H      2.366928    -0.778732    -1.128371
  H      6.801036    -2.475959    -0.880175
  H      7.519168     0.110883    -1.122855
  H      5.176257     4.744650    -0.323531
  H      2.817445     5.751603    -0.144828
  H     -7.012243     2.433627     0.112035
  H     -7.699918    -0.087559    -0.333013
  H     -5.175982    -4.661955    -0.658542
  H     -2.808243    -5.732250    -0.373738
  H     -2.303918     0.631632     1.407587
  H      0.282812     1.255574     1.271868
  H      2.014436    -4.516275     0.776648
  N      4.620263    -3.976457     0.692388
  O      3.869169    -4.877434     1.077750
  O      5.831038    -4.077280     0.712271
  C      6.670425     2.642192    -0.488934
  N      7.659757     3.200966    -0.661262
  F      0.305095     5.294945    -0.010797
  N     -4.629558     4.063611     0.285244
  O     -3.902163     4.985626    -0.061611
  O     -5.786840     4.218415     0.619560
  C     -6.685421    -2.535500    -0.625603
  N     -7.677156    -3.088981    -0.801659
  F     -0.400193    -5.298214     0.562744
  H     -1.981771     4.464599    -0.244359
  H      3.747367    -0.094768     0.667782
  H     -3.487110     0.162077    -0.229734
64
id_28_30_maxcontrast_3_NH_S_CNOO_CCN_CH SCF Done: -2764.81635205 A.U.
  C      0.485217    -3.280635     0.009852
  C      0.615992    -1.975521    -0.610604
  C      1.917894    -1.636581    -0.631074
  C      2.687456    -2.697807     0.008640
  C      4.054039    -2.728247     0.204785
  C      4.938254    -1.614967    -0.092727
  C      6.220862    -1.563160    -0.609745
  C      6.582141    -0.214755    -0.730204
  C      5.520909     0.556833    -0.287869
  C      5.411661     1.996433    -0.275157
  C      4.291504     2.764547    -0.139033
  C      4.243852     4.205927    -0.191426
  C      3.009257     4.727165    -0.099442
  C      1.947211     3.763311     0.056033
  C      0.632437     4.051799     0.142191
  C     -0.466313     3.155205     0.356157
  C     -0.547952     1.873118     0.886954
  C     -1.901903     1.518471     0.939920
  C     -2.645808     2.581978     0.426473
  C     -4.082472     2.694037     0.259428
  C     -4.923696     1.623605     0.089990
  C     -6.370492     1.535531    -0.019886
  C     -6.704238     0.248046    -0.224059
  C     -5.501967    -0.556063    -0.241508
  C     -5.427166    -1.917750    -0.372522
  C     -4.262557    -2.768929    -0.293532
  C     -4.258693    -4.144710    -0.346406
  C     -2.985363    -4.710865    -0.183268
  C     -1.974385    -3.790231    -0.029174
  C     -0.588972    -4.086063     0.187993
  N      1.778653    -3.649190     0.355856
  N      4.523337    -0.312867     0.090960
  S      2.651784     2.137452     0.061376
  N     -1.748474     3.554214     0.087536
  N     -4.461169     0.328180    -0.041505
  S     -2.642983    -2.182417    -0.041182
  H     -0.193827    -1.412533    -1.044537
  H      2.345997    -0.760588    -1.087400
  H      6.815803    -2.418360    -0.873919
  H      7.509128     0.174027    -1.120284
  H      5.147605     4.785489    -0.316845
  H      2.790922     5.785972    -0.138396
  H     -7.032590     2.376024     0.071265
  H     -7.697284    -0.156831    -0.340076
  H     -5.161995    -4.720658    -0.490550
  H     -2.797558    -5.775874    -0.186549
  H     -2.297515     0.625815     1.394666
  H      0.275779     1.286559     1.257509
  H      2.077469    -4.496991     0.817799
  N      4.660129    -3.940408     0.696359
  O      3.923882    -4.849961     1.092354
  O      5.871511    -4.030771     0.699793
  C      6.644068     2.693255    -0.486336
  N      7.629998     3.257180    -0.661384
  N     -4.667673     4.025400     0.240019
  O     -3.950994     4.953807    -0.117889
  O     -5.827866     4.174268     0.568394
  C     -6.667686    -2.598981    -0.572008
  N     -7.657084    -3.161080    -0.733852
  H     -2.043563     4.443979    -0.286198
  H      3.733684    -0.060600     0.662914
  H     -3.486100     0.125167    -0.193541
  H     -0.395693    -5.095717     0.536734
  H      0.374101     5.101824     0.040545
68
id_28_30_maxcontrast_3_NH_S_CNOO_CCN_CNHH SCF Done: -2875.52582398 A.U.
  C      0.378372    -3.342359    -0.028188
  C      0.533478    -2.131596    -0.783192
  C      1.842284    -1.781477    -0.776145
  C      2.574045    -2.758830     0.004073
  C      3.937265    -2.792921     0.279910
  C      4.848993    -1.723625    -0.092146
  C      6.144803    -1.732150    -0.573603
  C      6.538817    -0.400714    -0.772768
  C      5.483731     0.418956    -0.410879
  C      5.422840     1.860473    -0.430108
  C      4.334348     2.674283    -0.285142
  C      4.362553     4.113673    -0.251774
  C      3.162082     4.694632    -0.079104
  C      2.050717     3.787410     0.037297
  C      0.740985     4.126444     0.164583
  C     -0.347912     3.202385     0.413407
  C     -0.429445     1.956887     1.020222
  C     -1.785562     1.599603     1.070261
  C     -2.522256     2.633898     0.493047
  C     -3.958946     2.761529     0.340088
  C     -4.820056     1.713030     0.175784
  C     -6.269832     1.668548     0.070281
  C     -6.639997     0.399269    -0.169463
  C     -5.458950    -0.437298    -0.218424
  C     -5.428324    -1.787309    -0.437897
  C     -4.284817    -2.675888    -0.433946
  C     -4.290790    -3.993673    -0.826654
  C     -3.045010    -4.627632    -0.681969
  C     -2.061884    -3.804761    -0.194381
  C     -0.694652    -4.181250     0.112888
  N      1.655233    -3.669368     0.416273
  N      4.456031    -0.405606    -0.010152
  S      2.664213     2.124508    -0.108466
  N     -1.623450     3.582978     0.104099
  N     -4.392351     0.404529     0.021468
  S     -2.706497    -2.228608     0.146506
  H     -0.256414    -1.633481    -1.321261
  H      2.288743    -0.952347    -1.297941
  H      6.729782    -2.616097    -0.752716
  H      7.488031    -0.055713    -1.150538
  H      5.294931     4.652380    -0.344469
  H      3.039307     5.766147    -0.003276
  H     -6.907074     2.525844     0.183118
  H     -7.643301     0.025431    -0.300034
  H     -5.174866    -4.478725    -1.215728
  H     -2.854033    -5.654884    -0.958647
  H     -2.190686     0.728503     1.559023
  H      0.392615     1.396714     1.432449
  H      1.955730    -4.399601     1.051071
  N      4.486805    -3.942234     0.913721
  O      3.714052    -4.804768     1.374539
  O      5.697268    -4.062169     0.986449
  C      6.679180     2.512231    -0.637806
  N      7.683660     3.044017    -0.810921
  N      0.308332     5.449118    -0.008655
  H      1.005022     6.097613    -0.337838
  H     -0.228841     5.827610     0.760904
  N     -4.523929     4.106286     0.342426
  O     -3.818026     5.014021    -0.076961
  O     -5.655071     4.276328     0.751748
  C     -6.683593    -2.412804    -0.708036
  N     -7.684708    -2.931654    -0.931900
  N     -0.526612    -5.479398     0.514509
  H      0.395919    -5.876226     0.572147
  H     -1.256407    -5.937034     1.033487
  H     -1.877031     4.443204    -0.358319
  H      3.646057    -0.101568     0.505472
  H     -3.424587     0.176049    -0.149122
68
id_28_30_maxcontrast_3_NH_S_CNOO_CCN_CNOO SCF Done: -3173.79127393 A.U.
  C     -0.324363    -3.511595     0.057155
  C     -0.514965    -2.356683     0.933709
  C     -1.809626    -2.012020     0.903024
  C     -2.510427    -2.928211     0.003751
  C     -3.851218    -2.934111    -0.253671
  C     -4.762574    -1.892008     0.179525
  C     -6.030268    -1.943111     0.728757
  C     -6.445397    -0.627412     0.965135
  C     -5.431061     0.223411     0.555462
  C     -5.427646     1.666654     0.576494
  C     -4.388969     2.528649     0.386116
  C     -4.490829     3.964444     0.367452
  C     -3.334808     4.613544     0.162717
  C     -2.179422     3.754899     0.006589
  C     -0.886727     4.112153    -0.207604
  C      0.246918     3.255488    -0.480696
  C      0.312091     1.947576    -0.942919
  C      1.665973     1.586239    -1.017121
  C      2.416609     2.680893    -0.596774
  C      3.860520     2.833071    -0.514713
  C      4.731483     1.820023    -0.233269
  C      6.182007     1.825744    -0.084398
  C      6.571355     0.610590     0.331292
  C      5.408346    -0.247429     0.439049
  C      5.391306    -1.559327     0.809570
  C      4.261901    -2.472644     0.804657
  C      4.211381    -3.694826     1.425500
  C      3.015220    -4.400181     1.185720
  C      2.133204    -3.727847     0.390727
  C      0.850063    -4.176329    -0.137613
  N     -1.554958    -3.790959    -0.470726
  N     -4.402589    -0.563605     0.096016
  S     -2.702669     2.067483     0.135029
  N      1.535966     3.664101    -0.264390
  N      4.329651     0.529592     0.057939
  S      2.811995    -2.206614    -0.115795
  H      0.265490    -1.916233     1.531507
  H     -2.290523    -1.237145     1.476694
  H     -6.580372    -2.843875     0.933823
  H     -7.381623    -0.311550     1.396513
  H     -5.443025     4.456011     0.509742
  H     -3.247064     5.685984     0.131400
  H      6.802669     2.679260    -0.285119
  H      7.577425     0.283340     0.542041
  H      5.023733    -4.072429     2.030591
  H      2.813044    -5.388704     1.570267
  H      2.052094     0.666068    -1.423707
  H     -0.519225     1.335537    -1.246395
  H     -1.736971    -4.552290    -1.110871
  N     -4.433781    -4.062160    -0.979425
  O     -3.677287    -4.809535    -1.584209
  O     -5.636066    -4.205398    -0.935844
  C     -6.705814     2.255975     0.844376
  N     -7.729453     2.727363     1.066605
  N     -0.580563     5.561376    -0.182071
  O     -1.176137     6.267626     0.605949
  O      0.274961     5.957841    -0.950719
  N      4.417316     4.169632    -0.691343
  O      3.720470     5.119198    -0.360404
  O      5.535369     4.288718    -1.149877
  C      6.630970    -2.115570     1.249719
  N      7.619543    -2.571880     1.617936
  N      0.863279    -5.413783    -0.912911
  O     -0.160695    -5.730893    -1.506550
  O      1.883364    -6.068901    -0.925384
  H      1.847528     4.606666    -0.071962
  H     -3.632210    -0.234115    -0.464123
  H      3.365699     0.292286     0.238433
66
id_28_30_maxcontrast_3_NH_S_CNOO_CCN_COH SCF Done: -2915.26602042 A.U.
  C      0.406933    -3.287807    -0.069326
  C      0.568098    -2.022041    -0.733922
  C      1.880302    -1.696553    -0.725739
  C      2.612460    -2.732986    -0.021001
  C      3.971526    -2.781709     0.247900
  C      4.888972    -1.697055    -0.057562
  C      6.192189    -1.685871    -0.520223
  C      6.585622    -0.347929    -0.666891
  C      5.523365     0.456937    -0.293140
  C      5.447610     1.898001    -0.302975
  C      4.342040     2.694475    -0.195535
  C      4.333925     4.134538    -0.214856
  C      3.111778     4.689741    -0.121206
  C      2.024308     3.754155    -0.010024
  C      0.705489     4.061930     0.058108
  C     -0.389740     3.164912     0.320283
  C     -0.464418     1.893636     0.873479
  C     -1.820276     1.552236     0.953542
  C     -2.563212     2.620230     0.445315
  C     -4.003325     2.751598     0.329939
  C     -4.863639     1.698312     0.176233
  C     -6.315139     1.639426     0.109195
  C     -6.679354     0.365040    -0.117145
  C     -5.492639    -0.460317    -0.192918
  C     -5.449818    -1.815598    -0.382773
  C     -4.298827    -2.691038    -0.373389
  C     -4.313463    -4.046013    -0.618250
  C     -3.054130    -4.652847    -0.501094
  C     -2.046922    -3.773342    -0.189231
  C     -0.668546    -4.118045     0.035569
  N      1.685817    -3.669055     0.328444
  N      4.491745    -0.382412     0.065836
  S      2.682376     2.107539    -0.044147
  N     -1.667534     3.575220     0.067769
  N     -4.428808     0.395194     0.006709
  S     -2.686640    -2.172297     0.026820
  H     -0.219887    -1.476801    -1.227191
  H      2.331512    -0.844544    -1.204614
  H      6.780628    -2.560812    -0.728682
  H      7.537130     0.011061    -1.025289
  H      5.255295     4.693953    -0.293407
  H      2.958910     5.760796    -0.090897
  H     -6.957463     2.490138     0.240529
  H     -7.682596    -0.018988    -0.214717
  H     -5.219190    -4.578168    -0.872522
  H     -2.868848    -5.707391    -0.640871
  H     -2.217317     0.666056     1.419884
  H      0.361813     1.302149     1.229176
  H      1.963171    -4.413151     0.957425
  N      4.521598    -3.975533     0.814617
  O      3.745954    -4.849036     1.235720
  O      5.729895    -4.105700     0.863169
  C      6.698434     2.566993    -0.485984
  N      7.698540     3.112764    -0.639017
  O      0.265524     5.344982    -0.113283
  H      0.914905     5.858649    -0.601141
  N     -4.570786     4.093849     0.349048
  O     -3.865638     5.008744    -0.055325
  O     -5.704731     4.255074     0.753871
  C     -6.705713    -2.461720    -0.598968
  N     -7.708269    -2.994558    -0.778125
  O     -0.505471    -5.418132     0.391190
  H      0.379280    -5.716979     0.149738
  H     -1.932623     4.487070    -0.274674
  H      3.685431    -0.099367     0.598923
  H     -3.465639     0.178966    -0.198592
66
id_28_30_maxcontrast_3_NH_S_CNOO_CF_CNHH SCF Done: -2889.56628336 A.U.
  C      0.866275    -3.311227    -0.069962
  C      0.843669    -2.088705    -0.824495
  C      2.090779    -1.562759    -0.834939
  C      2.961938    -2.431270    -0.068356
  C      4.316973    -2.268585     0.195458
  C      5.053403    -1.064475    -0.154439
  C      6.338106    -0.857970    -0.623514
  C      6.516139     0.523116    -0.803444
  C      5.339602     1.152200    -0.440441
  C      5.040594     2.551130    -0.443164
  C      3.879091     3.215196    -0.284816
  C      3.741919     4.648964    -0.221002
  C      2.485610     5.078492    -0.014534
  C      1.489605     4.039839     0.089537
  C      0.153537     4.238637     0.220529
  C     -0.823673     3.191014     0.449072
  C     -0.752650     1.952231     1.066951
  C     -2.049302     1.409579     1.088131
  C     -2.906875     2.324612     0.480706
  C     -4.344249     2.251619     0.274580
  C     -5.031307     1.070267     0.115762
  C     -6.448760     0.789104    -0.040429
  C     -6.602598    -0.530164    -0.263003
  C     -5.306637    -1.160689    -0.244846
  C     -5.053930    -2.476776    -0.423493
  C     -3.835282    -3.223567    -0.383676
  C     -3.707041    -4.551823    -0.718645
  C     -2.393316    -5.029742    -0.584309
  C     -1.499358    -4.075035    -0.164407
  C     -0.089102    -4.275194     0.106983
  N      2.184038    -3.464429     0.348341
  N      4.454358     0.171370    -0.057345
  S      2.283728     2.457506    -0.096291
  N     -2.133860     3.384245     0.100410
  N     -4.391966    -0.147356     0.023400
  S     -2.310867    -2.566936     0.130491
  H     -0.014660    -1.699843    -1.347111
  H      2.409452    -0.676726    -1.356836
  H      7.058114    -1.634843    -0.807296
  H      7.397714     1.024717    -1.166518
  H      4.606773     5.289599    -0.310493
  H      2.207377     6.116167     0.098755
  H     -7.217055     1.536063     0.024395
  H     -7.526378    -1.062922    -0.419358
  H     -4.542247    -5.143432    -1.061978
  H     -2.087971    -6.038715    -0.822460
  H     -2.341740     0.497572     1.582531
  H      0.128565     1.517896     1.508132
  H      2.588863    -4.145744     0.978810
  N      5.034468    -3.330371     0.814916
  O      4.400540    -4.300154     1.272858
  O      6.250181    -3.272277     0.875606
  F      6.145314     3.312441    -0.642213
  N     -0.338130     5.551846     0.138264
  H     -0.148577     6.068162    -0.705322
  H     -1.245493     5.728869     0.535722
  N     -5.089729     3.487001     0.199237
  O     -4.479648     4.506563    -0.117660
  O     -6.283929     3.488993     0.439956
  F     -6.130426    -3.246751    -0.702876
  N      0.249348    -5.543852     0.510793
  H      1.219615    -5.805290     0.561917
  H     -0.382123    -6.048651     1.110171
  H     -2.524822     4.190266    -0.360766
  H      3.594968     0.341216     0.440900
  H     -3.395954    -0.207002    -0.127565
66
id_28_30_maxcontrast_3_NH_S_CNOO_CH_CNHH SCF Done: -2691.07679174 A.U.
  C      1.468404    -3.088309    -0.119797
  C      1.221507    -1.889672    -0.870808
  C      2.351115    -1.142553    -0.878550
  C      3.366212    -1.837070    -0.113052
  C      4.669122    -1.429041     0.155446
  C      5.171645    -0.107203    -0.180486
  C      6.406041     0.339069    -0.618715
  C      6.322665     1.729498    -0.787994
  C      5.039622     2.133783    -0.454785
  C      4.500120     3.458930    -0.460141
  C      3.226462     3.881255    -0.304852
  C      2.807531     5.261595    -0.259915
  C      1.492719     5.453939    -0.061804
  C      0.711228     4.246680     0.055374
  C     -0.639558     4.194667     0.178506
  C     -1.406513     2.987021     0.418052
  C     -1.110912     1.790393     1.052695
  C     -2.284058     1.016807     1.075371
  C     -3.292120     1.748529     0.451483
  C     -4.688801     1.406382     0.239102
  C     -5.145031     0.119664     0.081162
  C     -6.488892    -0.415034    -0.077803
  C     -6.393171    -1.739842    -0.289480
  C     -5.001790    -2.132655    -0.265644
  C     -4.526802    -3.387422    -0.448119
  C     -3.184610    -3.881941    -0.411128
  C     -2.799564    -5.167048    -0.726212
  C     -1.419443    -5.390715    -0.603342
  C     -0.715635    -4.278908    -0.206250
  C      0.707214    -4.212937     0.056657
  N      2.791456    -2.997068     0.299478
  N      4.350691     0.995772    -0.098384
  S      1.793772     2.845609    -0.103298
  N     -2.727580     2.929484     0.061530
  N     -4.297110    -0.963002    -0.006935
  S     -1.796990    -2.947085     0.071068
  H      0.306056    -1.664470    -1.392697
  H      2.501444    -0.211785    -1.398214
  H      7.262515    -0.288399    -0.786523
  H      7.107836     2.385756    -1.129935
  H      3.533038     6.058608    -0.357292
  H      1.023147     6.422037     0.035070
  H     -7.380153     0.180748    -0.020817
  H     -7.207173    -2.431213    -0.445732
  H     -3.506577    -5.917212    -1.053342
  H     -0.932440    -6.328431    -0.830665
  H     -2.404572     0.070491     1.577240
  H     -0.166619     1.532307     1.501562
  H      3.315038    -3.593129     0.928918
  N      5.566353    -2.345931     0.770089
  O      5.120395    -3.419298     1.221139
  O      6.751936    -2.068806     0.835317
  N     -1.367629     5.392104     0.075378
  H     -1.272812     5.921488    -0.776087
  H     -2.296113     5.399153     0.463391
  N     -5.651294     2.483399     0.157317
  O     -5.242924     3.591442    -0.184025
  O     -6.821873     2.269652     0.416841
  N      1.279930    -5.397034     0.456311
  H      2.282373    -5.468646     0.505103
  H      0.758752    -6.006503     1.064403
  H     -3.256406     3.641272    -0.416556
  H      3.461726     0.996538     0.375561
  H     -3.301934    -0.847705    -0.124120
  H     -5.277249    -4.140528    -0.657896
  H      5.239387     4.238095    -0.613174
70
id_28_30_maxcontrast_3_NH_S_CNOO_CNHH_CNHH SCF Done: -2801.76913069 A.U.
  C      0.705234    -3.275599     0.015338
  C      0.739023    -2.104932    -0.822690
  C      2.004718    -1.631677    -0.858201
  C      2.837750    -2.490629    -0.038864
  C      4.198909    -2.372358     0.189830
  C      4.971698    -1.231637    -0.282434
  C      6.145284    -1.140184    -1.000551
  C      6.403457     0.223516    -1.225331
  C      5.387017     0.957719    -0.634298
  C      5.224619     2.393525    -0.547714
  C      4.069778     3.050361    -0.258456
  C      3.964032     4.463219     0.002586
  C      2.719536     4.907957     0.248556
  C      1.691315     3.896611     0.210547
  C      0.364525     4.124674     0.379234
  C     -0.656013     3.101661     0.515527
  C     -0.647487     1.818106     1.036346
  C     -1.973956     1.345943     1.034829
  C     -2.786051     2.347239     0.505466
  C     -4.224020     2.371467     0.281652
  C     -4.983143     1.237634     0.053304
  C     -6.393077     1.078825    -0.237076
  C     -6.618494    -0.214310    -0.546393
  C     -5.394852    -0.961779    -0.427340
  C     -5.236105    -2.310670    -0.591493
  C     -4.018090    -3.072168    -0.392086
  C     -3.934605    -4.446298    -0.408133
  C     -2.635471    -4.937209    -0.198888
  C     -1.697135    -3.951836    -0.016257
  C     -0.294851    -4.164718     0.290174
  N      2.016528    -3.454756     0.449932
  N      4.524453     0.050566    -0.071227
  S      2.439345     2.327268    -0.165545
  N     -1.957137     3.387952     0.196743
  N     -4.438395    -0.020492    -0.025766
  S     -2.450275    -2.389491    -0.076648
  H     -0.101225    -1.707441    -1.367294
  H      2.363785    -0.783749    -1.416946
  H      6.739420    -1.978084    -1.322411
  H      7.226708     0.629278    -1.791636
  H      4.850685     5.079659     0.045001
  H      2.471666     5.926042     0.511247
  H     -7.106546     1.879839    -0.212322
  H     -7.579979    -0.621327    -0.818288
  H     -4.796864    -5.082181    -0.539732
  H     -2.377132    -5.986222    -0.199112
  H     -2.306801     0.420040     1.474439
  H      0.213742     1.305082     1.430507
  H      2.397213    -4.116464     1.114261
  N      4.889053    -3.412796     0.871777
  O      4.226549    -4.322031     1.406308
  O      6.106903    -3.394716     0.907049
  N      6.390505     3.152909    -0.748885
  H      7.237755     2.609571    -0.786272
  H      6.337654     3.833728    -1.491370
  N     -0.071532     5.464096     0.450669
  H      0.085008     6.033168    -0.366667
  H     -0.972876     5.616005     0.873629
  N     -4.890493     3.644157     0.237619
  O     -4.213688     4.651265     0.019144
  O     -6.097718     3.705669     0.413363
  N     -6.337588    -3.110556    -0.912655
  H     -7.204547    -2.615460    -1.042566
  H     -6.169241    -3.756798    -1.670980
  N     -0.015182    -5.396314     0.847433
  H      0.946920    -5.672388     0.950441
  H     -0.641663    -5.748041     1.553503
  H     -2.311844     4.245887    -0.195262
  H      3.763657     0.294119     0.544584
  H     -3.439753    -0.138263    -0.101138
66
id_28_30_maxcontrast_3_NH_S_CNOO_CNOO_CF SCF Done: -3187.83515935 A.U.
  C     -0.060370    -3.228749    -0.081766
  C     -0.342756    -1.953295     0.539671
  C     -1.677880    -1.782198     0.557841
  C     -2.308438    -2.935677    -0.073976
  C     -3.661414    -3.149091    -0.234112
  C     -4.678330    -2.177799     0.136714
  C     -5.882531    -2.318091     0.796283
  C     -6.445487    -1.043429     0.951161
  C     -5.584881    -0.121693     0.376511
  C     -5.664595     1.315529     0.269832
  C     -4.667386     2.219569     0.095114
  C     -4.764880     3.664092     0.050803
  C     -3.586653     4.304197    -0.016876
  C     -2.435792     3.441431    -0.076637
  C     -1.156342     3.845144    -0.164300
  C      0.049147     3.090699    -0.344872
  C      0.282575     1.810245    -0.824599
  C      1.671240     1.630283    -0.868926
  C      2.272840     2.801954    -0.407495
  C      3.685301     3.110390    -0.284888
  C      4.670692     2.176212    -0.116341
  C      6.116917     2.302059    -0.060281
  C      6.646993     1.090322     0.173604
  C      5.575081     0.112662     0.263263
  C      5.663328    -1.244117     0.391704
  C      4.624316    -2.241180     0.300883
  C      4.719596    -3.600262     0.510186
  C      3.507543    -4.286643     0.341248
  C      2.451460    -3.471342     0.022790
  C      1.105427    -3.893600    -0.233001
  N     -1.287793    -3.759019    -0.442237
  N     -4.503741    -0.833344    -0.106628
  S     -2.956039     1.755433     0.004329
  N      1.262684     3.664389    -0.093944
  N      4.407462     0.829913     0.067716
  S      2.985026    -1.830053    -0.139562
  H      0.394091    -1.292553     0.966160
  H     -2.214467    -0.963705     1.005928
  H     -6.296085    -3.249882     1.138950
  H     -7.360943    -0.802447     1.460303
  H     -5.720841     4.161351     0.079169
  H     -3.475712     5.378402    -0.035789
  H      6.647498     3.223971    -0.208299
  H      7.691915     0.854509     0.269567
  H      5.645747    -4.091007     0.760468
  H      3.398907    -5.355427     0.454747
  H      2.178129     0.778904    -1.289270
  H     -0.462694     1.109095    -1.160344
  H     -1.465688    -4.657272    -0.870157
  N     -4.115760    -4.426798    -0.721348
  O     -3.274981    -5.230359    -1.135933
  O     -5.305866    -4.670495    -0.703362
  N     -7.024030     1.872532     0.425179
  O     -7.683467     1.481566     1.365623
  O     -7.399612     2.691158    -0.390719
  F     -0.929857     5.179901    -0.085379
  N      4.081766     4.513744    -0.328840
  O      3.266235     5.340657     0.057923
  O      5.186456     4.808092    -0.736674
  N      7.026543    -1.765477     0.608432
  O      7.746685    -1.163519     1.381295
  O      7.350206    -2.766745     0.002463
  F      1.013313    -5.172434    -0.656514
  H      1.424615     4.611321     0.217226
  H     -3.850732    -0.480940    -0.788479
  H      3.487877     0.502252     0.320114
70
id_28_30_maxcontrast_3_NH_S_CNOO_CNOO_CNHH SCF Done: -3100.05265311 A.U.
  C      0.038520    -3.269188    -0.110861
  C     -0.249291    -2.067872     0.621390
  C     -1.589540    -1.873434     0.625476
  C     -2.210141    -2.947017    -0.125279
  C     -3.564267    -3.156424    -0.358911
  C     -4.595469    -2.230903     0.086718
  C     -5.803279    -2.433625     0.722129
  C     -6.385453    -1.179797     0.960799
  C     -5.532212    -0.208869     0.460418
  C     -5.655079     1.227006     0.393729
  C     -4.691524     2.167262     0.207726
  C     -4.853622     3.599306     0.093406
  C     -3.704704     4.282235    -0.042180
  C     -2.506268     3.486992    -0.067442
  C     -1.234110     3.949636    -0.176636
  C     -0.050181     3.133962    -0.367065
  C      0.171827     1.876265    -0.910761
  C      1.559849     1.674560    -0.955716
  C      2.174677     2.814144    -0.437633
  C      3.586317     3.126936    -0.335303
  C      4.587646     2.212053    -0.185228
  C      6.031469     2.371721    -0.171774
  C      6.596307     1.178276     0.067759
  C      5.548304     0.180041     0.218469
  C      5.660454    -1.164273     0.425590
  C      4.615061    -2.163980     0.438401
  C      4.674204    -3.426427     0.978935
  C      3.494768    -4.170175     0.805329
  C      2.504042    -3.485674     0.152877
  C      1.190565    -4.000443    -0.202555
  N     -1.195765    -3.744381    -0.545318
  N     -4.437811    -0.872722    -0.057985
  S     -2.960517     1.781665     0.133167
  N      1.173994     3.671616    -0.085447
  N      4.360543     0.862561     0.028199
  S      3.060395    -1.913078    -0.314811
  H      0.483920    -1.468762     1.136481
  H     -2.125856    -1.090193     1.133414
  H     -6.209646    -3.394354     0.984668
  H     -7.313986    -0.986899     1.467054
  H     -5.829842     4.055273     0.093836
  H     -3.683749     5.356683    -0.161419
  H      6.536240     3.303246    -0.348895
  H      7.647335     0.966759     0.142393
  H      5.550611    -3.812754     1.474589
  H      3.355776    -5.175111     1.178460
  H      2.059868     0.833524    -1.406919
  H     -0.580816     1.204625    -1.287293
  H     -1.418950    -4.521917    -1.155496
  N     -3.984611    -4.366893    -0.975571
  O     -3.122978    -5.129438    -1.455588
  O     -5.172662    -4.634403    -1.017499
  N     -7.031065     1.730172     0.568396
  O     -7.664444     1.303611     1.512077
  O     -7.453627     2.542693    -0.232574
  N     -0.942411     5.317104    -0.058323
  H     -1.708576     5.902427     0.232729
  H     -0.438189     5.715628    -0.840109
  N      3.968778     4.536582    -0.400065
  O      3.185174     5.352131     0.066271
  O      5.029757     4.842810    -0.904436
  N      7.024193    -1.678509     0.639721
  O      7.808578    -0.984698     1.260631
  O      7.290376    -2.774192     0.187385
  N      1.168523    -5.316285    -0.572522
  H      0.296728    -5.811590    -0.652234
  H      1.976818    -5.726101    -1.007820
  H      1.327013     4.572749     0.342169
  H     -3.757102    -0.458598    -0.674566
  H      3.449193     0.501357     0.266701
68
id_28_30_maxcontrast_3_NH_S_CNOO_COH_CNHH SCF Done: -2841.51667079 A.U.
  C      0.726243    -3.255185     0.014733
  C      0.743875    -2.020474    -0.721718
  C      2.008301    -1.539079    -0.730737
  C      2.852044    -2.449245     0.019204
  C      4.216398    -2.347631     0.261129
  C      5.006351    -1.190362    -0.132216
  C      6.266812    -1.072369    -0.689987
  C      6.514795     0.291684    -0.907637
  C      5.406984     0.999699    -0.478165
  C      5.203680     2.422431    -0.481500
  C      4.045329     3.102880    -0.288894
  C      3.916857     4.529858    -0.132347
  C      2.661245     4.973309     0.056863
  C      1.647970     3.947650     0.069025
  C      0.314018     4.164014     0.199461
  C     -0.687722     3.130382     0.368676
  C     -0.642174     1.843388     0.883837
  C     -1.957312     1.348164     0.918076
  C     -2.803158     2.338314     0.419396
  C     -4.250733     2.340880     0.281832
  C     -5.000496     1.187735     0.135018
  C     -6.431790     0.968451     0.090196
  C     -6.655644    -0.339601    -0.158132
  C     -5.397244    -1.024931    -0.267865
  C     -5.201049    -2.353355    -0.498371
  C     -3.966958    -3.091754    -0.458076
  C     -3.823945    -4.398481    -0.864541
  C     -2.523446    -4.896319    -0.687634
  C     -1.649824    -3.973490    -0.165938
  C     -0.251429    -4.201768     0.150761
  N      2.037684    -3.454038     0.435274
  N      4.495179     0.079880    -0.013433
  S      2.422684     2.369041    -0.187097
  N     -2.002389     3.393733     0.086960
  N     -4.424471    -0.048071    -0.042351
  S     -2.466764    -2.482141     0.176901
  H     -0.103181    -1.591777    -1.231429
  H      2.355044    -0.655995    -1.239415
  H      6.922893    -1.896238    -0.907258
  H      7.397167     0.736222    -1.336249
  H      4.779399     5.183354    -0.104978
  H      2.393636     6.003856     0.237251
  H     -7.161804     1.737364     0.254050
  H     -7.628800    -0.805536    -0.205209
  H     -4.644690    -4.959034    -1.284940
  H     -2.209463    -5.891665    -0.968059
  H     -2.262699     0.412751     1.356284
  H      0.236756     1.341141     1.250957
  H      2.423768    -4.160396     1.049655
  N      4.896056    -3.440055     0.869431
  O      4.227391    -4.382144     1.336779
  O      6.113867    -3.434702     0.913399
  O      6.379074     3.094105    -0.694080
  H      6.187256     3.950747    -1.083766
  N     -0.136480     5.503284     0.190359
  H     -0.040977     5.999064    -0.683022
  H     -1.023133     5.671486     0.638850
  N     -4.940035     3.602620     0.277154
  O     -4.289020     4.619190     0.029482
  O     -6.138972     3.644535     0.504576
  O     -6.257825    -3.160611    -0.801489
  H     -6.992642    -2.633777    -1.126508
  N      0.050294    -5.487140     0.531959
  H      1.013528    -5.766078     0.614289
  H     -0.610745    -5.992565     1.098064
  H     -2.385011     4.250080    -0.280916
  H      3.674722     0.311095     0.524723
  H     -3.450599    -0.137759    -0.292759
64
id_28_30_maxcontrast_3_NH_S_COH_CCN_CCN SCF Done: -2690.71798650 A.U.
  C     -0.670393    -3.315847    -0.018649
  C     -0.224709    -2.060315    -0.591164
  C      1.124522    -2.040987    -0.600719
  C      1.607397    -3.269429    -0.019773
  C      2.873937    -3.727842     0.159875
  C      4.075989    -2.967045    -0.046305
  C      5.347230    -3.404570    -0.390724
  C      6.174290    -2.278056    -0.482424
  C      5.407827    -1.157631    -0.190223
  C      5.809966     0.226643    -0.197378
  C      5.018754     1.339782    -0.111154
  C      5.460457     2.708507    -0.143671
  C      4.471484     3.619656    -0.050833
  C      3.152032     3.062719     0.073249
  C      1.974773     3.750307     0.170957
  C      0.661967     3.185945     0.374313
  C      0.251356     1.956503     0.875472
  C     -1.148339     1.944439     0.899437
  C     -1.590795     3.167401     0.406195
  C     -2.909433     3.707904     0.208889
  C     -4.037885     2.974367     0.060874
  C     -5.402618     3.432746    -0.043448
  C     -6.206623     2.359891    -0.180870
  C     -5.392797     1.159552    -0.182552
  C     -5.820065    -0.139367    -0.303799
  C     -5.014905    -1.342272    -0.251084
  C     -5.430826    -2.627001    -0.497757
  C     -4.409149    -3.591443    -0.385017
  C     -3.181895    -3.073184    -0.064334
  C     -1.945994    -3.801133     0.162948
  N      0.473275    -4.002119     0.300620
  N      4.130961    -1.601363     0.068840
  S      3.261534     1.307739     0.032906
  N     -0.477745     3.907862     0.111445
  N     -4.093251     1.583214    -0.009522
  S     -3.321641    -1.352188     0.174779
  H     -0.877322    -1.305503    -0.994345
  H      1.744564    -1.269826    -1.028210
  H      5.620475    -4.422660    -0.619224
  H      7.214947    -2.258595    -0.763703
  H      6.508385     2.953576    -0.246233
  H      4.624775     4.689867    -0.066359
  H     -5.689101     4.470593     0.004497
  H     -7.281681     2.350391    -0.268284
  H     -6.451004    -2.860977    -0.768545
  H     -4.562847    -4.649533    -0.547204
  H     -1.768005     1.161882     1.304333
  H      0.891319     1.176052     1.248503
  H      0.497262    -4.928215     0.698867
  O      3.004292    -5.033681     0.530029
  H      3.841780    -5.157434     0.988316
  C      7.216539     0.444592    -0.343066
  N      8.345886     0.618987    -0.463019
  C      2.024925     5.173047     0.047558
  N      2.012512     6.317740    -0.062870
  O     -3.006228     5.076942     0.073975
  H     -2.654044     5.498389     0.866261
  C     -7.216838    -0.334469    -0.510551
  N     -8.342316    -0.501530    -0.680721
  C     -2.054673    -5.149079     0.599859
  N     -2.087901    -6.245955     0.950757
  H     -0.506770     4.808842    -0.343145
  H      3.411922    -1.063512     0.524496
  H     -3.290456     1.027910    -0.258511
66
id_28_30_maxcontrast_3_NH_S_COH_CCN_CNHH SCF Done: -2616.96682212 A.U.
  C     -0.611880    -3.368542    -0.006156
  C     -0.200604    -2.148125    -0.663805
  C      1.147256    -2.080932    -0.678367
  C      1.678651    -3.250066    -0.013437
  C      2.956946    -3.627664     0.240667
  C      4.137419    -2.839540     0.019810
  C      5.440702    -3.252642    -0.216910
  C      6.236304    -2.104280    -0.349153
  C      5.420396    -0.995006    -0.186379
  C      5.782064     0.400409    -0.234194
  C      4.961147     1.496482    -0.184465
  C      5.382061     2.872066    -0.179906
  C      4.379448     3.766148    -0.067037
  C      3.061355     3.201985     0.027392
  C      1.880156     3.870369     0.134066
  C      0.601264     3.250684     0.392925
  C      0.233852     2.061314     1.006187
  C     -1.166879     1.993230     1.011503
  C     -1.649703     3.144903     0.400770
  C     -2.985468     3.620486     0.153197
  C     -4.090936     2.848294     0.040787
  C     -5.465595     3.266887    -0.085591
  C     -6.242601     2.169204    -0.173340
  C     -5.398840     0.991136    -0.126862
  C     -5.799120    -0.320041    -0.219333
  C     -4.967479    -1.504333    -0.174950
  C     -5.353718    -2.791173    -0.461843
  C     -4.311673    -3.733564    -0.370339
  C     -3.096214    -3.193791    -0.029887
  C     -1.853566    -3.907575     0.166401
  N      0.575847    -4.028672     0.317756
  N      4.143376    -1.467124     0.030017
  S      3.201900     1.435673    -0.089853
  N     -0.561075     3.902409     0.055367
  N     -4.112053     1.453112     0.034707
  S     -3.278185    -1.485751     0.267194
  H     -0.875077    -1.448626    -1.128470
  H      1.739746    -1.319793    -1.160079
  H      5.758248    -4.275202    -0.346541
  H      7.292071    -2.067206    -0.564935
  H      6.429038     3.133361    -0.242367
  H      4.553021     4.832310    -0.013833
  H     -5.777389     4.298491    -0.087469
  H     -7.316566     2.128366    -0.264172
  H     -6.365053    -3.037015    -0.754734
  H     -4.423786    -4.786991    -0.582069
  H     -1.764304     1.223604     1.472164
  H      0.905121     1.345882     1.449420
  H      0.647838    -4.746525     1.019295
  O      3.134469    -4.903657     0.734133
  H      3.934002    -4.912465     1.269607
  C      7.183648     0.657426    -0.344131
  N      8.310204     0.869830    -0.434089
  N      1.799791     5.257318    -0.076966
  H      2.644234     5.686888    -0.421239
  H      1.408885     5.775474     0.699769
  O     -3.130760     4.977177    -0.055790
  H     -2.745823     5.446812     0.692264
  C     -7.192480    -0.546817    -0.413118
  N     -8.315787    -0.740615    -0.571314
  N     -2.007631    -5.264314     0.479866
  H     -1.185129    -5.838428     0.388948
  H     -2.570040    -5.480079     1.289794
  H     -0.588491     4.716942    -0.539006
  H      3.377467    -0.920622     0.387946
  H     -3.291292     0.902693    -0.162921
66
id_28_30_maxcontrast_3_NH_S_COH_CCN_CNOO SCF Done: -2915.25764470 A.U.
  C     -1.217650    -3.309469    -0.063505
  C     -0.655421    -2.205816    -0.819011
  C      0.692002    -2.315508    -0.805567
  C      1.047145    -3.498730    -0.067503
  C      2.248977    -4.120039     0.099996
  C      3.534771    -3.526615    -0.126655
  C      4.740295    -4.153064    -0.398817
  C      5.711299    -3.158109    -0.530263
  C      5.096745    -1.927597    -0.322708
  C      5.716921    -0.627144    -0.320741
  C      5.137713     0.605445    -0.204319
  C      5.838338     1.858034    -0.144106
  C      5.056234     2.941133     0.013088
  C      3.640963     2.659112     0.079156
  C      2.585483     3.512616     0.232924
  C      1.208362     3.140862     0.475106
  C      0.673469     1.973503     1.013634
  C     -0.722561     2.089990     1.013012
  C     -1.034853     3.334162     0.476945
  C     -2.278029     4.041706     0.290952
  C     -3.493243     3.478585     0.116890
  C     -4.766427     4.147861    -0.025123
  C     -5.718204     3.220154    -0.233154
  C     -5.099345     1.906656    -0.241924
  C     -5.716822     0.703369    -0.459491
  C     -5.105305    -0.613872    -0.442552
  C     -5.639350    -1.767505    -0.955109
  C     -4.810664    -2.898807    -0.799942
  C     -3.625449    -2.639198    -0.174480
  C     -2.554417    -3.553606     0.200129
  N     -0.159159    -4.064045     0.339809
  N      3.764747    -2.173306    -0.093812
  S      3.408694     0.911133    -0.075411
  N      0.141250     3.940777     0.152650
  N     -3.761838     2.113785     0.012824
  S     -3.565281    -0.956340     0.296092
  H     -1.238736    -1.462436    -1.334391
  H      1.387357    -1.683479    -1.335072
  H      4.871799    -5.216675    -0.505889
  H      6.756251    -3.295030    -0.757341
  H      6.916434     1.898277    -0.214247
  H      5.432254     3.946686     0.077295
  H     -4.886563     5.216890     0.038201
  H     -6.775620     3.379646    -0.373767
  H     -6.604327    -1.790482    -1.442063
  H     -5.083027    -3.889807    -1.128995
  H     -1.421154     1.381832     1.427591
  H      1.232073     1.147476     1.417272
  H     -0.326736    -4.810917     1.004228
  O      2.324237    -5.402475     0.529328
  H      1.512343    -5.873319     0.307838
  C      7.143048    -0.651050    -0.452884
  N      8.286377    -0.670362    -0.562402
  N      2.856278     4.961464     0.152420
  O      3.854172     5.345184    -0.422655
  O      2.035776     5.714486     0.653616
  O     -2.188224     5.414502     0.184390
  H     -1.778732     5.767663     0.982742
  C     -7.105750     0.742995    -0.774301
  N     -8.225661     0.767595    -1.037284
  N     -2.923288    -4.769054     0.860737
  O     -2.023291    -5.492731     1.320066
  O     -4.099795    -5.064929     0.949771
  H      0.209418     4.887547    -0.184835
  H      3.106693    -1.510664     0.283837
  H     -3.047914     1.429505    -0.182058
64
id_28_30_maxcontrast_3_NH_S_COH_CNOO_CF SCF Done: -2929.28762687 A.U.
  C     -0.594055     3.173611    -0.133706
  C     -0.149183     1.884714     0.357724
  C      1.198012     1.874641     0.384873
  C      1.687667     3.143234    -0.108542
  C      2.955860     3.614564    -0.213545
  C      4.158810     2.864684     0.031464
  C      5.388759     3.305175     0.491263
  C      6.234274     2.190918     0.601020
  C      5.522602     1.069231     0.196931
  C      5.885703    -0.326640     0.132140
  C      5.070961    -1.416754     0.051064
  C      5.424986    -2.819610     0.033817
  C      4.378121    -3.665654     0.012139
  C      3.091162    -3.028876    -0.025791
  C      1.888852    -3.633651    -0.097659
  C      0.588652    -3.066109    -0.274925
  C      0.185289    -1.821093    -0.739696
  C     -1.213844    -1.805693    -0.756609
  C     -1.659081    -3.040282    -0.295681
  C     -2.980931    -3.584351    -0.135359
  C     -4.120023    -2.863146    -0.008856
  C     -5.480249    -3.335090    -0.006539
  C     -6.308278    -2.277584     0.096993
  C     -5.511414    -1.061689     0.182717
  C     -5.905889     0.256825     0.234543
  C     -5.065761     1.434301     0.153361
  C     -5.379528     2.749477     0.411161
  C     -4.297906     3.639583     0.283386
  C     -3.115446     3.035786    -0.059269
  C     -1.847315     3.669321    -0.258071
  N      0.556853     3.885998    -0.414827
  N      4.255295     1.507523    -0.144137
  S      3.304790    -1.280197     0.045460
  N     -0.547720    -3.793010    -0.022034
  N     -4.198922    -1.475981     0.098880
  S     -3.377034     1.336374    -0.313532
  H     -0.799791     1.098251     0.700944
  H      1.817473     1.081710     0.769263
  H      5.619040     4.314056     0.795278
  H      7.238268     2.181722     0.983874
  H      6.454695    -3.137066     0.036145
  H      4.467376    -4.742274     0.008030
  H     -5.753700    -4.372879    -0.105017
  H     -7.382243    -2.293109     0.112843
  H     -6.373163     3.066015     0.681212
  H     -4.372602     4.703662     0.454527
  H     -1.832858    -1.011002    -1.136628
  H      0.830009    -1.030461    -1.082749
  H      0.578130     4.849461    -0.701101
  O      3.092209     4.948750    -0.508087
  H      3.930896     5.085070    -0.959772
  N      7.332898    -0.597947     0.203646
  O      7.981400     0.019716     1.023747
  O      7.797657    -1.424575    -0.558092
  F      1.871221    -4.987602    -0.002528
  O     -3.078079    -4.957343    -0.047480
  H     -2.700421    -5.348713    -0.843370
  N     -7.341640     0.494530     0.359122
  O     -8.017314    -0.327986     0.957770
  O     -7.802357     1.507057    -0.136893
  F     -1.932863     4.993887    -0.572263
  H     -0.566208    -4.707043     0.402191
  H      3.606665     0.989814    -0.714949
  H     -3.421213    -0.914412     0.407184
70
id_28_30_maxcontrast_3_NH_Se_CCHHH_CCN_CNHH SCF Done: -6551.96216087 A.U.
  C     -0.389634    -3.453107    -0.031621
  C      0.039495    -2.263533    -0.726130
  C      1.386774    -2.215197    -0.733493
  C      1.914507    -3.376265    -0.040700
  C      3.196967    -3.764178     0.197527
  C      4.328311    -2.893546    -0.042696
  C      5.642392    -3.194398    -0.370735
  C      6.350109    -1.989136    -0.493386
  C      5.474399    -0.949505    -0.228422
  C      5.741217     0.468589    -0.219530
  C      4.855188     1.507045    -0.139962
  C      5.201322     2.902901    -0.070123
  C      4.185777     3.779663     0.059067
  C      2.851281     3.246683     0.112997
  C      1.689963     3.943748     0.211217
  C      0.388791     3.347051     0.425981
  C     -0.018169     2.183474     1.057984
  C     -1.418073     2.130841     0.994426
  C     -1.867329     3.267154     0.326769
  C     -3.200923     3.750249     0.039215
  C     -4.266299     2.912021    -0.046809
  C     -5.677761     3.215758    -0.168204
  C     -6.374274     2.065040    -0.225868
  C     -5.445837     0.954202    -0.169677
  C     -5.753030    -0.382134    -0.253075
  C     -4.843446    -1.507338    -0.196569
  C     -5.139667    -2.804373    -0.524710
  C     -4.076970    -3.731166    -0.428197
  C     -2.866027    -3.225961    -0.042497
  C     -1.637599    -3.967771     0.156238
  N      0.790430    -4.139195     0.306765
  N      4.245187    -1.521179     0.028636
  Se     2.958311     1.345392    -0.085305
  N     -0.748047     3.997160     0.013571
  N     -4.197521     1.512686    -0.017098
  Se    -3.043456    -1.397052     0.358152
  H     -0.623747    -1.578985    -1.229460
  H      1.991022    -1.486206    -1.247626
  H      6.035363    -4.182282    -0.547386
  H      7.387140    -1.869434    -0.763889
  H      6.239801     3.205081    -0.102741
  H      4.368655     4.842737     0.152901
  H     -6.095520     4.209286    -0.173567
  H     -7.443704     1.946193    -0.300302
  H     -6.127622    -3.087412    -0.864478
  H     -4.187223    -4.777308    -0.680945
  H     -2.043310     1.391060     1.464442
  H      0.624032     1.480880     1.562100
  H      0.813576    -4.709186     1.137623
  C      3.471399    -5.138314     0.746125
  H      3.454448    -5.153978     1.842496
  H      2.734355    -5.859680     0.385995
  H      4.456434    -5.493789     0.445559
  C      7.127401     0.815655    -0.308618
  N      8.238387     1.102010    -0.384616
  N      1.640259     5.338496     0.035018
  H      2.504801     5.759836    -0.267672
  H      1.236003     5.840774     0.815623
  C     -3.358926     5.231905    -0.169072
  H     -2.928353     5.794332     0.663356
  H     -2.852567     5.558178    -1.084252
  H     -4.401057     5.524227    -0.270412
  C     -7.127791    -0.702920    -0.455104
  N     -8.234043    -0.973183    -0.620985
  N     -1.811669    -5.311858     0.489570
  H     -0.995160    -5.899039     0.442450
  H     -2.439739    -5.520232     1.250455
  H     -0.716207     4.830618    -0.551708
  H      3.486592    -1.055780     0.501011
  H     -3.345201     1.033172    -0.266484
70
id_28_30_maxcontrast_3_NH_Se_CCHHH_CCN_CNOO SCF Done: -6850.25845096 A.U.
  C     -0.983603    -3.440434    -0.023564
  C     -0.430343    -2.332795    -0.792621
  C      0.908755    -2.457802    -0.818248
  C      1.283264    -3.657996    -0.090758
  C      2.495670    -4.248059     0.071959
  C      3.728776    -3.565986    -0.257678
  C      4.939045    -4.073514    -0.704974
  C      5.828535    -3.002643    -0.856223
  C      5.166048    -1.842638    -0.485568
  C      5.691829    -0.500659    -0.422748
  C      5.024652     0.674762    -0.238636
  C      5.644411     1.965729    -0.096676
  C      4.841360     3.014790     0.155777
  C      3.423749     2.746513     0.223795
  C      2.389373     3.610397     0.388327
  C      0.986480     3.268514     0.509593
  C      0.405534     2.142631     1.079574
  C     -0.985648     2.282445     0.981892
  C     -1.251819     3.497496     0.356024
  C     -2.487584     4.197765     0.068047
  C     -3.670632     3.550520    -0.076156
  C     -5.001202     4.101079    -0.258715
  C     -5.879549     3.094937    -0.408812
  C     -5.160987     1.836592    -0.346887
  C     -5.684583     0.582907    -0.521765
  C     -4.976940    -0.683213    -0.451258
  C     -5.387758    -1.865765    -0.999407
  C     -4.522978    -2.972888    -0.818252
  C     -3.376163    -2.736686    -0.126506
  C     -2.317331    -3.667535     0.241760
  N      0.079386    -4.198784     0.353031
  N      3.881375    -2.202474    -0.146531
  Se     3.136711     0.885529    -0.102083
  N     -0.039951     4.070924     0.085717
  N     -3.847465     2.160598    -0.090526
  Se    -3.356467    -0.945062     0.472106
  H     -1.025246    -1.584312    -1.287778
  H      1.598136    -1.832034    -1.361114
  H      5.140796    -5.106279    -0.936996
  H      6.847167    -3.048474    -1.206706
  H      6.718861     2.063536    -0.182472
  H      5.217789     4.013782     0.304227
  H     -5.238186     5.152210    -0.248043
  H     -6.946112     3.166402    -0.552621
  H     -6.313418    -1.938141    -1.555683
  H     -4.755825    -3.955825    -1.202730
  H     -1.716915     1.617740     1.409077
  H      0.928189     1.346625     1.582925
  H     -0.068139    -5.013981     0.931509
  C      7.116227    -0.419264    -0.566532
  N      8.256468    -0.354581    -0.690626
  N      2.705813     5.050840     0.437343
  O      3.688329     5.419482     1.041725
  O      1.945743     5.806365    -0.151167
  C     -7.067317     0.510322    -0.861445
  N     -8.180504     0.444409    -1.145202
  N     -2.704927    -4.890564     0.894962
  O     -1.815878    -5.631158     1.335967
  O     -3.886163    -5.160433     0.987954
  H      0.123197     4.957718    -0.365174
  H      3.255281    -1.636140     0.404949
  H     -3.082841     1.534814    -0.296503
  C     -2.393929     5.692467    -0.084579
  H     -1.867088     6.141317     0.760867
  H     -1.847007     5.963514    -0.994075
  H     -3.371745     6.161027    -0.157000
  C      2.608103    -5.637180     0.634448
  H      2.808142    -5.610275     1.709862
  H      1.702285    -6.219947     0.468109
  H      3.436087    -6.174641     0.172471
66
id_28_30_maxcontrast_3_NH_Se_CCN_CCN_CNHH SCF Done: -6657.82080457 A.U.
  C     -0.259824    -3.443733    -0.073545
  C      0.089827    -2.218590    -0.742680
  C      1.435563    -2.094942    -0.756517
  C      2.014423    -3.241633    -0.090706
  C      3.335521    -3.549358     0.145769
  C      4.444784    -2.648973    -0.102368
  C      5.754662    -2.913396    -0.454381
  C      6.425047    -1.683680    -0.569991
  C      5.522831    -0.674207    -0.282198
  C      5.735774     0.753921    -0.266610
  C      4.806449     1.751610    -0.170942
  C      5.088311     3.161801    -0.087600
  C      4.034700     3.988860     0.062116
  C      2.726941     3.393912     0.124111
  C      1.534775     4.033179     0.247115
  C      0.269942     3.360140     0.469042
  C     -0.057689     2.173026     1.103521
  C     -1.453454     2.035558     1.058746
  C     -1.969193     3.145401     0.400629
  C     -3.337073     3.531289     0.121218
  C     -4.377907     2.653502     0.007644
  C     -5.789777     2.930146    -0.139142
  C     -6.447369     1.758566    -0.232394
  C     -5.485375     0.675690    -0.167420
  C     -5.736629    -0.666761    -0.275735
  C     -4.782033    -1.753749    -0.223805
  C     -5.010839    -3.045599    -0.624486
  C     -3.911474    -3.926271    -0.535728
  C     -2.738408    -3.384655    -0.081425
  C     -1.469410    -4.054472     0.105586
  N      0.953481    -4.042188     0.263090
  N      4.312818    -1.282974    -0.012919
  Se     2.919514     1.503571    -0.106915
  N     -0.906742     3.939863     0.066826
  N     -4.254483     1.276011     0.018436
  Se    -3.015768    -1.593682     0.410647
  H     -0.614803    -1.556009    -1.217473
  H      2.003712    -1.318469    -1.240137
  H      6.163140    -3.894591    -0.635811
  H      7.454090    -1.530447    -0.853574
  H      6.111513     3.511754    -0.124732
  H      4.168893     5.058036     0.167757
  H     -6.209985     3.923688    -0.150677
  H     -7.510014     1.607466    -0.339631
  H     -5.971346    -3.353868    -1.016635
  H     -3.975277    -4.956715    -0.861992
  H     -2.029278     1.262020     1.538676
  H      0.632419     1.512106     1.600229
  H      1.034262    -4.811922     0.910140
  C      3.610954    -4.842620     0.661302
  N      3.764714    -5.906137     1.077804
  C      7.105305     1.158194    -0.366642
  N      8.202430     1.490708    -0.452517
  N      1.407714     5.419156     0.090823
  H      2.241006     5.903713    -0.203348
  H      0.940158     5.894264     0.852193
  C     -3.597238     4.920167    -0.054371
  N     -3.756862     6.049334    -0.207925
  C     -7.093395    -1.042523    -0.515202
  N     -8.180340    -1.361103    -0.713078
  N     -1.492931    -5.383277     0.508935
  H     -0.878063    -6.020805     0.023867
  H     -2.392426    -5.771343     0.739410
  H     -0.949561     4.790834    -0.475125
  H      3.564587    -0.848400     0.504427
  H     -3.371336     0.827905    -0.178244
66
id_28_30_maxcontrast_3_NH_Se_CCN_CCN_CNOO SCF Done: -6956.09472882 A.U.
  C     -0.920162    -3.490527    -0.086032
  C     -0.409500    -2.319548    -0.793119
  C      0.932354    -2.376010    -0.803860
  C      1.345517    -3.590174    -0.122733
  C      2.600723    -4.097285     0.055537
  C      3.830444    -3.390710    -0.234853
  C      5.059534    -3.889480    -0.625605
  C      5.935044    -2.804297    -0.760534
  C      5.238349    -1.649790    -0.438967
  C      5.735027    -0.297256    -0.382304
  C      5.039593     0.866448    -0.229709
  C      5.629720     2.167580    -0.069220
  C      4.800638     3.206104     0.141147
  C      3.383930     2.919289     0.159447
  C      2.321070     3.753791     0.330658
  C      0.940570     3.338459     0.512252
  C      0.437714     2.165797     1.059553
  C     -0.961895     2.212868     0.980084
  C     -1.304954     3.423183     0.392375
  C     -2.595448     4.035866     0.140779
  C     -3.770847     3.358512    -0.001757
  C     -5.102860     3.906589    -0.164303
  C     -5.967503     2.889798    -0.321687
  C     -5.230605     1.639866    -0.279518
  C     -5.727055     0.381514    -0.465102
  C     -4.989541    -0.869116    -0.430480
  C     -5.370841    -2.039272    -1.025987
  C     -4.475502    -3.126996    -0.893112
  C     -3.333017    -2.881442    -0.194128
  C     -2.241127    -3.787394     0.129924
  N      0.181694    -4.212954     0.277772
  N      3.945074    -2.023584    -0.142392
  Se     3.147702     1.045490    -0.150019
  N     -0.143078     4.078254     0.108819
  N     -3.912453     1.983745    -0.033802
  Se    -3.365319    -1.120763     0.484249
  H     -1.032791    -1.578937    -1.264338
  H      1.602694    -1.694030    -1.300422
  H      5.277859    -4.928472    -0.813330
  H      6.967811    -2.838442    -1.068248
  H      6.705341     2.283215    -0.103677
  H      5.155684     4.211871     0.281760
  H     -5.322617     4.962596    -0.146075
  H     -7.035657     2.948028    -0.460296
  H     -6.294867    -2.114756    -1.584549
  H     -4.679313    -4.098178    -1.320231
  H     -1.643754     1.490023     1.395281
  H      1.014665     1.386891     1.527587
  H      0.095880    -5.087912     0.779984
  C      2.723487    -5.426002     0.558167
  N      2.801129    -6.501354     0.957267
  C      7.161014    -0.189195    -0.490004
  N      8.302516    -0.103973    -0.584341
  N      2.558631     5.214492     0.345961
  O      3.615026     5.648625    -0.064230
  O      1.651528     5.919875     0.753635
  C     -2.625780     5.454404     0.010970
  N     -2.611126     6.598326    -0.109058
  C     -7.114081     0.280396    -0.788606
  N     -8.227564     0.187574    -1.059379
  N     -2.593612    -5.079029     0.698022
  O     -1.686777    -5.784945     1.135486
  O     -3.760950    -5.406344     0.710565
  H     -0.086954     5.045600    -0.175916
  H      3.305011    -1.461945     0.398395
  H     -3.133194     1.369763    -0.221097
64
id_28_30_maxcontrast_3_NH_Se_CCN_CNOO_CF SCF Done: -6970.13244315 A.U.
  C      0.352770    -3.320536    -0.028863
  C     -0.054734    -2.042379     0.515988
  C     -1.398724    -1.997814     0.541471
  C     -1.923141    -3.239154     0.002223
  C     -3.229881    -3.630895    -0.139531
  C     -4.378114    -2.781327     0.129121
  C     -5.616074    -3.101029     0.645412
  C     -6.363789    -1.915201     0.748253
  C     -5.581450    -0.872897     0.279996
  C     -5.836400     0.545659     0.175606
  C     -4.953486     1.568475     0.054223
  C     -5.219376     2.990636    -0.025550
  C     -4.154684     3.810053    -0.094954
  C     -2.855290     3.190822    -0.117388
  C     -1.666031     3.807947    -0.212396
  C     -0.362564     3.228755    -0.377498
  C      0.020641     2.002828    -0.897005
  C      1.419190     1.945222    -0.855698
  C      1.880207     3.135888    -0.308791
  C      3.232826     3.600726    -0.084842
  C      4.322692     2.784095     0.027597
  C      5.720385     3.145324     0.080943
  C      6.456045     2.022995     0.175468
  C      5.559273     0.875202     0.207490
  C      5.840942    -0.462798     0.270502
  C      4.920013    -1.574247     0.195265
  C      5.127648    -2.877611     0.574898
  C      4.022268    -3.747614     0.463644
  C      2.860636    -3.186189     0.011333
  C      1.594058    -3.834412    -0.174478
  N     -0.822243    -3.999398    -0.316875
  N     -4.360926    -1.421699    -0.083326
  Se    -3.059213     1.307434     0.052891
  N      0.780477     3.903327    -0.033456
  N      4.283041     1.402410     0.081332
  Se     3.156858    -1.396773    -0.458391
  H      0.619208    -1.294407     0.899448
  H     -2.006157    -1.215729     0.961973
  H     -5.925238    -4.085631     0.957848
  H     -7.349903    -1.811526     1.163769
  H     -6.234673     3.356028    -0.030561
  H     -4.242904     4.886612    -0.146143
  H      6.082895     4.159749     0.021748
  H      7.527466     1.951892     0.222701
  H      6.082581    -3.218806     0.944674
  H      4.074600    -4.790422     0.746651
  H      2.030541     1.165981    -1.274310
  H     -0.634267     1.262749    -1.324753
  H     -0.861018    -4.934162    -0.692640
  C     -3.467590    -4.975835    -0.534276
  N     -3.601381    -6.074155    -0.852661
  N     -7.266462     0.918430     0.251352
  O     -7.923155     0.429849     1.147134
  O     -7.696433     1.693692    -0.579179
  F     -1.645581     5.162720    -0.159222
  C      3.426531     5.007813     0.023215
  N      3.530065     6.148988     0.124511
  N      7.261661    -0.818008     0.432234
  O      7.964425    -0.084669     1.103706
  O      7.653658    -1.830163    -0.112656
  F      1.669653    -5.146278    -0.502837
  H      0.800314     4.837050     0.349884
  H     -3.736424    -0.996978    -0.752256
  H      3.450055     0.913183     0.375427
64
id_28_30_maxcontrast_3_NH_Se_CF_CCN_CNHH SCF Done: -6671.85388521 A.U.
  C      0.603419     3.440579    -0.048120
  C      0.164992     2.224998    -0.693396
  C     -1.182225     2.188915    -0.715184
  C     -1.688177     3.385211    -0.076466
  C     -2.965451     3.759132     0.161798
  C     -4.163714     2.995054    -0.017245
  C     -5.461949     3.405776    -0.262103
  C     -6.258454     2.254565    -0.372709
  C     -5.445810     1.147405    -0.186622
  C     -5.801455    -0.252052    -0.198965
  C     -4.972250    -1.339260    -0.157730
  C     -5.384893    -2.717138    -0.083516
  C     -4.411023    -3.642250     0.039234
  C     -3.052449    -3.173718     0.082886
  C     -1.919729    -3.915166     0.199305
  C     -0.603533    -3.348586     0.416373
  C     -0.187415    -2.190366     1.056033
  C      1.211630    -2.148908     1.002897
  C      1.640341    -3.288468     0.333161
  C      2.962258    -3.738357     0.019429
  C      4.085505    -2.997468    -0.070891
  C      5.454291    -3.426682    -0.222100
  C      6.242985    -2.333545    -0.252315
  C      5.412596    -1.149314    -0.151713
  C      5.812442     0.162845    -0.214929
  C      4.968934     1.339350    -0.153277
  C      5.315787     2.610737    -0.528043
  C      4.294685     3.586407    -0.451594
  C      3.067846     3.147905    -0.035105
  C      1.862656     3.935567     0.127279
  N     -0.571209     4.150912     0.244658
  N     -4.165567     1.619894     0.016036
  Se    -3.070516    -1.274845    -0.150782
  N      0.525228    -4.008435     0.000973
  N      4.119362    -1.602451     0.006550
  Se     3.179545     1.333432     0.447838
  H      0.824582     1.508344    -1.153513
  H     -1.794271     1.443230    -1.195210
  H     -5.778192     4.429188    -0.379334
  H     -7.315020     2.216074    -0.584944
  H     -6.437246    -2.968515    -0.099973
  H     -4.644197    -4.694718     0.141699
  H      5.761649    -4.458992    -0.271149
  H      7.317563    -2.302327    -0.340760
  H      6.307378     2.837192    -0.898584
  H      4.444883     4.615155    -0.751016
  H      1.847569    -1.412391     1.464364
  H     -0.826176    -1.484333     1.558715
  H     -0.619107     4.836528     0.980590
  F     -3.158002     5.020157     0.639941
  C     -7.207052    -0.515639    -0.251041
  N     -8.334674    -0.735256    -0.297070
  N     -1.913337    -5.308091     0.043710
  H     -2.790169    -5.714846    -0.242745
  H     -1.494598    -5.816966     0.811829
  F      3.063279    -5.070114    -0.214540
  C      7.202536     0.396444    -0.428223
  N      8.322071     0.596352    -0.603602
  N      2.072576     5.287185     0.400953
  H      1.277576     5.899544     0.318919
  H      2.701171     5.511985     1.156819
  H      0.512714    -4.856938    -0.543443
  H     -3.431392     1.094267     0.464248
  H      3.315717    -1.048415    -0.253118
64
id_28_30_maxcontrast_3_NH_Se_CF_CCN_CNOO SCF Done: -6970.14501329 A.U.
  C     -1.249831    -3.371270    -0.041591
  C     -0.664689    -2.235926    -0.745226
  C      0.671425    -2.388967    -0.777918
  C      1.000573    -3.631544    -0.114377
  C      2.202315    -4.228130     0.041381
  C      3.499499    -3.677922    -0.216914
  C      4.675130    -4.312299    -0.575449
  C      5.660914    -3.326009    -0.710666
  C      5.082954    -2.098227    -0.421149
  C      5.710665    -0.798232    -0.384772
  C      5.124088     0.425351    -0.244760
  C      5.823380     1.677359    -0.114777
  C      5.086255     2.777757     0.123039
  C      3.654026     2.598569     0.192588
  C      2.668313     3.515551     0.367364
  C      1.253289     3.228508     0.506545
  C      0.651199     2.122445     1.096939
  C     -0.736412     2.284424     1.002704
  C     -0.967331     3.493263     0.358397
  C     -2.188296     4.168961     0.031029
  C     -3.421077     3.644772    -0.105685
  C     -4.672182     4.334742    -0.322004
  C     -5.651911     3.417710    -0.424926
  C     -5.071229     2.092496    -0.305581
  C     -5.707303     0.888087    -0.445988
  C     -5.098148    -0.429459    -0.373433
  C     -5.579553    -1.573339    -0.944898
  C     -4.778403    -2.733128    -0.797913
  C     -3.614262    -2.580780    -0.110785
  C     -2.591551    -3.569100     0.204955
  N     -0.205847    -4.177000     0.297204
  N      3.755975    -2.329123    -0.140477
  Se     3.254102     0.760383    -0.140768
  N      0.245461     4.044913     0.067743
  N     -3.728047     2.283535    -0.052396
  Se    -3.500048    -0.812994     0.548933
  H     -1.237487    -1.444347    -1.196331
  H      1.380427    -1.748806    -1.277408
  H      4.784471    -5.370589    -0.746490
  H      6.689279    -3.472892    -0.999437
  H      6.902610     1.706257    -0.192260
  H      5.522519     3.752869     0.266377
  H     -4.767658     5.407673    -0.367672
  H     -6.704669     3.594750    -0.579333
  H     -6.506013    -1.577213    -1.504702
  H     -5.066397    -3.688939    -1.211925
  H     -1.485581     1.637077     1.426657
  H      1.160717     1.325047     1.610473
  H     -0.354846    -5.048840     0.786775
  F      2.212791    -5.495484     0.492490
  C      7.139426    -0.825914    -0.495446
  N      8.283794    -0.848406    -0.592398
  N      3.046394     4.940434     0.404468
  O      4.074221     5.264312     0.957066
  O      2.287399     5.725064    -0.142786
  F     -2.045631     5.499459    -0.177561
  C     -7.092329     0.927155    -0.780372
  N     -8.208270     0.951134    -1.059330
  N     -3.022180    -4.818012     0.781262
  O     -2.158613    -5.611798     1.169598
  O     -4.212610    -5.049253     0.859021
  H      0.404081     4.943912    -0.363157
  H      3.165556    -1.697508     0.379195
  H     -3.037102     1.574195    -0.250317
64
id_28_30_maxcontrast_3_NH_Se_CH_CCN_CNHH SCF Done: -6473.36130890 A.U.
  C      0.813099     3.396451     0.026900
  C      0.275742     2.236459    -0.641939
  C     -1.070233     2.307584    -0.643765
  C     -1.486421     3.525994     0.025365
  C     -2.731372     4.010719     0.267382
  C     -3.962461     3.298127     0.059543
  C     -5.241228     3.777992    -0.182117
  C     -6.101751     2.678059    -0.316871
  C     -5.352922     1.524217    -0.145230
  C     -5.791195     0.150724    -0.178945
  C     -5.034481    -0.989053    -0.148901
  C     -5.537700    -2.337069    -0.106850
  C     -4.628567    -3.327943    -0.001096
  C     -3.241923    -2.952866     0.057531
  C     -2.162968    -3.773301     0.152942
  C     -0.810203    -3.314239     0.385213
  C     -0.303547    -2.202775     1.039658
  C      1.095174    -2.272246     0.980468
  C      1.442433    -3.433774     0.296921
  C      2.728147    -3.998757    -0.005977
  C      3.882448    -3.298970    -0.091788
  C      5.232710    -3.793377    -0.258359
  C      6.079988    -2.747799    -0.298946
  C      5.311657    -1.521354    -0.187697
  C      5.786190    -0.234928    -0.248979
  C      5.019799     0.992133    -0.168204
  C      5.450445     2.242628    -0.526758
  C      4.500084     3.284127    -0.423302
  C      3.250613     2.922927     0.000419
  C      2.107753     3.792192     0.194130
  N     -0.299617     4.188283     0.352221
  N     -4.048422     1.924745     0.066528
  Se    -3.132114    -1.050697    -0.121452
  N      0.266700    -4.058247    -0.033194
  N      4.001107    -1.910718    -0.020443
  Se     3.238876     1.096279     0.445730
  H      0.873057     1.485785    -1.132804
  H     -1.741104     1.625908    -1.139972
  H     -5.503527     4.818813    -0.287592
  H     -7.157835     2.701325    -0.534058
  H     -6.604239    -2.517707    -0.135802
  H     -4.932317    -4.364503     0.075371
  H      5.487803    -4.840733    -0.312520
  H      7.153441    -2.771006    -0.401900
  H      6.452623     2.406910    -0.901459
  H      4.717955     4.305484    -0.705900
  H      1.783967    -1.599068     1.462761
  H     -0.884147    -1.456975     1.555856
  H     -0.272366     4.812274     1.142255
  C     -7.210412    -0.024699    -0.247349
  N     -8.348971    -0.173835    -0.306187
  N     -2.259075    -5.161622    -0.041856
  H     -3.163808    -5.487757    -0.344756
  H     -1.901521    -5.715094     0.726678
  C      7.186815    -0.083481    -0.471567
  N      8.314831     0.051027    -0.654376
  N      2.420507     5.118268     0.490603
  H      1.670812     5.787933     0.435883
  H      3.082323     5.281955     1.233437
  H      0.171027    -4.866420    -0.628044
  H     -3.341378     1.349411     0.495830
  H      3.214072    -1.311318    -0.220719
  H      2.787956    -5.068866    -0.166679
  H     -2.826387     5.026347     0.634626
64
id_28_30_maxcontrast_3_NH_Se_CH_CCN_CNOO SCF Done: -6771.65545371 A.U.
  C     -1.438507    -3.291999    -0.005634
  C     -0.767429    -2.198497    -0.700910
  C      0.554036    -2.442147    -0.708537
  C      0.798854    -3.711093    -0.045027
  C      1.949295    -4.404186     0.121772
  C      3.271911    -3.914918    -0.140781
  C      4.424180    -4.614033    -0.468131
  C      5.461930    -3.687545    -0.622114
  C      4.946819    -2.423453    -0.369671
  C      5.644934    -1.162672    -0.352604
  C      5.132938     0.097245    -0.229845
  C      5.905879     1.305551    -0.123159
  C      5.237250     2.453535     0.096164
  C      3.798215     2.363815     0.169987
  C      2.869424     3.343896     0.324787
  C      1.440946     3.153748     0.474838
  C      0.764461     2.096538     1.073013
  C     -0.608427     2.359166     0.984370
  C     -0.766562     3.582913     0.340593
  C     -1.938275     4.360579     0.041551
  C     -3.192695     3.878583    -0.089757
  C     -4.418111     4.625137    -0.299863
  C     -5.441442     3.762134    -0.419321
  C     -4.922304     2.408780    -0.313452
  C     -5.620282     1.241200    -0.462806
  C     -5.087715    -0.109363    -0.391519
  C     -5.632271    -1.220905    -0.970199
  C     -4.906924    -2.427708    -0.813199
  C     -3.745225    -2.346669    -0.109596
  C     -2.793270    -3.398635     0.221627
  N     -0.456666    -4.165938     0.343110
  N      3.604990    -2.580454    -0.101445
  Se     3.287119     0.546890    -0.123192
  N      0.487036     4.040774     0.047125
  N     -3.573413     2.537713    -0.060484
  Se    -3.527248    -0.588610     0.547819
  H     -1.279769    -1.372516    -1.163479
  H      1.309752    -1.852500    -1.201372
  H      4.483759    -5.680944    -0.613036
  H      6.483983    -3.894967    -0.895936
  H      6.984634     1.268208    -0.203554
  H      5.733316     3.402131     0.221230
  H     -4.465554     5.702877    -0.332975
  H     -6.484188     3.988852    -0.576509
  H     -6.551167    -1.167624    -1.539823
  H     -5.248477    -3.364252    -1.230333
  H     -1.395667     1.771663     1.426491
  H      1.218666     1.267744     1.589082
  H     -0.681922    -5.011458     0.849121
  C      7.070041    -1.273095    -0.465311
  N      8.211206    -1.361402    -0.563108
  N      3.339552     4.741061     0.327496
  O      4.382965     5.013486     0.879134
  O      2.638120     5.561747    -0.245838
  C     -7.001456     1.356545    -0.797984
  N     -8.114120     1.441316    -1.077929
  N     -3.315471    -4.616078     0.792325
  O     -2.513459    -5.462552     1.202208
  O     -4.519196    -4.770847     0.845557
  H      0.719945     4.900448    -0.426332
  H      3.042142    -1.904268     0.391113
  H     -2.911135     1.793000    -0.220069
  H     -1.809091     5.428657    -0.086862
  H      1.884605    -5.424860     0.482103
58
id_28_30_maxcontrast_3_NH_Se_CH_CH_CH SCF Done: -6178.20395007 A.U.
  C      1.906663    -3.308489     0.247073
  C      1.429287    -2.184514     0.911250
  C      0.029791    -2.261173     0.950577
  C     -0.357475    -3.428742     0.311435
  C     -1.663022    -3.984388     0.073709
  C     -2.819065    -3.293171    -0.005796
  C     -4.149732    -3.834807    -0.159093
  C     -5.168886    -2.957970    -0.230432
  C     -4.846038    -1.552791    -0.150504
  C     -5.733047    -0.532993    -0.181541
  C     -5.498337     0.877692    -0.119215
  C     -6.397887     1.918093    -0.309782
  C     -5.700813     3.130113    -0.188189
  C     -4.368399     2.833887     0.066502
  C     -3.238460     3.706482     0.244664
  C     -1.943760     3.363709     0.025228
  C     -1.398368     2.165042    -0.590197
  C     -0.056887     2.235826    -0.589152
  C      0.356242     3.489323     0.019305
  C      1.603509     3.985470     0.223681
  C      2.844767     3.278125     0.051224
  C      4.080672     3.806946    -0.220111
  C      5.149081     2.890554    -0.343723
  C      4.845740     1.563870    -0.155458
  C      5.739449     0.453569    -0.289395
  C      5.454290    -0.873578    -0.255243
  C      6.384996    -1.978040    -0.400178
  C      5.705745    -3.140136    -0.348903
  C      4.297673    -2.852311    -0.153629
  C      3.252470    -3.710987    -0.061158
  N      0.803414    -4.060267    -0.083499
  N     -4.268767     1.463918     0.101375
  N     -0.831913     4.147132     0.318442
  N      4.211644    -1.467007    -0.066686
  Se     3.018408     1.415657     0.291199
  Se    -2.946018    -1.387579    -0.001420
  H     -1.728817    -5.063308    -0.045556
  H      3.453714    -4.763468    -0.222011
  H      2.037121    -1.438936     1.395212
  H     -0.627381    -1.575971     1.458905
  H      1.692524     5.020556     0.541535
  H     -4.289756    -4.907786    -0.209634
  H     -6.201316    -3.264825    -0.348954
  H     -7.444819     1.794525    -0.539857
  H     -6.102345     4.123355    -0.313840
  H     -3.484233     0.992502     0.521396
  H      0.832094    -4.877243    -0.670916
  H      4.214238     4.872262    -0.365372
  H      6.153093     3.204319    -0.602941
  H      7.449868    -1.849163    -0.522467
  H      6.111918    -4.138032    -0.416043
  H      3.340754    -1.001978    -0.272886
  H     -0.873924     4.964373     0.902325
  H     -3.461334     4.714964     0.575026
  H      0.617277     1.526496    -1.038944
  H     -1.991021     1.393506    -1.052491
  H      6.777717     0.712972    -0.464482
  H     -6.778462    -0.807866    -0.285620
62
id_28_30_maxcontrast_3_NH_Se_CH_CH_CNOO SCF Done: -6587.21010184 A.U.
  C     -2.155983    -2.945708    -0.097581
  C     -1.261469    -2.040255    -0.808444
  C     -0.023870    -2.565499    -0.801094
  C     -0.062972    -3.843113    -0.113560
  C      0.913681    -4.759614     0.089354
  C      2.313855    -4.557982    -0.141258
  C      3.314466    -5.487417    -0.395021
  C      4.518952    -4.790771    -0.542849
  C      4.261466    -3.436488    -0.361735
  C      5.194798    -2.355230    -0.363556
  C      4.983105    -1.024028    -0.256555
  C      6.019043    -0.030451    -0.176113
  C      5.652511     1.246591     0.045024
  C      4.234203     1.506001     0.141100
  C      3.564167     2.682079     0.290279
  C      2.129714     2.825541     0.456189
  C      1.240156     1.962581     1.083157
  C     -0.043846     2.517192     0.982294
  C      0.067112     3.726589     0.303358
  C     -0.911194     4.727789    -0.029707
  C     -2.237955     4.506631    -0.164857
  C     -3.282954     5.478541    -0.434244
  C     -4.453939     4.832731    -0.566343
  C     -4.231699     3.405818    -0.402181
  C     -5.148798     2.421722    -0.552229
  C     -4.964283     1.001602    -0.445682
  C     -5.800620     0.040910    -0.950569
  C     -5.383156    -1.302623    -0.801951
  C     -4.188688    -1.498196    -0.174643
  C     -3.501011    -2.742747     0.137920
  N     -1.390901    -4.010263     0.265415
  N      2.907356    -3.318519    -0.140336
  Se     3.297522    -0.138189    -0.115534
  N      1.389889     3.887343    -0.001503
  N     -2.881014     3.274411    -0.094935
  Se    -3.504272     0.167145     0.403558
  H     -1.578206    -1.131124    -1.289477
  H      0.842910    -2.161387    -1.298243
  H      3.162732    -6.550639    -0.493518
  H      5.487174    -5.210290    -0.766920
  H      7.056774    -0.325807    -0.275784
  H      6.361326     2.050606     0.153368
  H     -3.108945     6.541757    -0.500702
  H     -5.422617     5.265728    -0.764842
  H     -6.712603     0.307528    -1.470277
  H     -5.970200    -2.134244    -1.163662
  H     -0.940790     2.129774     1.436158
  H      1.503060     1.066735     1.619668
  H     -1.795477    -4.773065     0.790444
  H      0.629882    -5.735889     0.466450
  H      6.231842    -2.666587    -0.444008
  N      4.343250     3.926912     0.261242
  O      5.454363     3.947560     0.749154
  O      3.824248     4.898079    -0.272819
  H     -0.560203     5.740216    -0.189033
  H     -6.143972     2.737962    -0.843510
  N     -4.275566    -3.811930     0.714008
  O     -3.680447    -4.814731     1.127009
  O     -5.485306    -3.700738     0.770184
  H      1.805635     4.666835    -0.486863
  H      2.469188    -2.510923     0.274242
  H     -2.370696     2.418084    -0.252783
72
id_28_30_maxcontrast_3_NH_Se_CNHH_CCHHH_CNOO SCF Done: -6776.51037954 A.U.
  C     -1.099878    -3.322440    -0.023214
  C     -0.538484    -2.241821    -0.805808
  C      0.808623    -2.386067    -0.832050
  C      1.157061    -3.559550    -0.085805
  C      2.355398    -4.209250     0.044089
  C      3.622367    -3.592095    -0.287354
  C      4.765674    -4.163472    -0.814293
  C      5.722985    -3.146868    -0.945855
  C      5.162729    -1.959138    -0.494049
  C      5.794000    -0.655549    -0.397716
  C      5.148537     0.522582    -0.206003
  C      5.756312     1.819456    -0.019816
  C      4.955037     2.871928     0.219787
  C      3.533159     2.622136     0.236491
  C      2.503323     3.497918     0.380711
  C      1.094797     3.172036     0.467139
  C      0.488238     2.045358     1.008518
  C     -0.900435     2.210006     0.906307
  C     -1.139985     3.441285     0.301794
  C     -2.358690     4.163629     0.008959
  C     -3.572933     3.565895    -0.116325
  C     -4.857211     4.214073    -0.262621
  C     -5.800632     3.271130    -0.437019
  C     -5.181848     1.954388    -0.415063
  C     -5.766579     0.737698    -0.586273
  C     -5.070974    -0.530439    -0.483444
  C     -5.509305    -1.734250    -0.970945
  C     -4.663731    -2.853018    -0.768546
  C     -3.496820    -2.616771    -0.111102
  C     -2.442386    -3.549644     0.265495
  N     -0.049094    -4.087219     0.368339
  N      3.874495    -2.255676    -0.110113
  Se     3.242356     0.772430    -0.125979
  N      0.081829     3.998459     0.047653
  N     -3.827249     2.198232    -0.158800
  Se    -3.428864    -0.804526     0.412586
  H     -1.118771    -1.482440    -1.300390
  H      1.506256    -1.771868    -1.378766
  H      4.869023    -5.191175    -1.124819
  H      6.714211    -3.258778    -1.352000
  H      6.828567     1.942736    -0.059850
  H      5.337861     3.863964     0.395019
  H     -4.986742     5.282048    -0.202720
  H     -6.857949     3.448550    -0.544536
  H     -6.442353    -1.824715    -1.510128
  H     -4.926040    -3.844997    -1.108285
  H     -1.649409     1.545695     1.301575
  H      0.993859     1.227213     1.493542
  H     -0.216796    -4.852478     1.010489
  N      2.403462    -5.494216     0.509046
  H      3.297004    -5.915254     0.692512
  H      1.626297    -6.113884     0.348244
  N      2.835038     4.931613     0.449187
  O      3.815364     5.286835     1.068884
  O      2.092702     5.706188    -0.139428
  N     -2.301590     5.575438    -0.160713
  H     -1.629488     6.034703     0.437912
  H     -2.197577     5.884144    -1.118044
  N     -2.817045    -4.750049     0.928041
  O     -1.921822    -5.499038     1.367313
  O     -3.999700    -5.026963     1.047465
  H      0.249525     4.884119    -0.401376
  H      3.290159    -1.661375     0.459480
  H     -3.108744     1.552627    -0.451094
  C     -7.226061     0.642533    -0.953383
  H     -7.351960     0.254194    -1.968658
  H     -7.751575    -0.037540    -0.278897
  H     -7.724937     1.607375    -0.914095
  C      7.296777    -0.704575    -0.537119
  H      7.569669    -1.101088    -1.518167
  H      7.763669     0.270005    -0.442231
  H      7.731867    -1.365394     0.215363
70
id_28_30_maxcontrast_3_NH_Se_CNHH_CCN_CCHHH SCF Done: -6551.95889676 A.U.
  C     -0.490899    -3.496371    -0.015507
  C     -0.059804    -2.317807    -0.745350
  C      1.287095    -2.264423    -0.751682
  C      1.811537    -3.396236    -0.025938
  C      3.098626    -3.797792     0.167469
  C      4.242009    -2.946330    -0.076017
  C      5.531851    -3.286768    -0.444551
  C      6.273551    -2.099988    -0.550580
  C      5.434891    -1.041462    -0.238758
  C      5.742305     0.370877    -0.228391
  C      4.886794     1.430820    -0.135921
  C      5.274654     2.818729    -0.113154
  C      4.291155     3.728511     0.008981
  C      2.934637     3.243714     0.110599
  C      1.795669     3.969857     0.216008
  C      0.488650     3.373349     0.419366
  C      0.092307     2.199295     1.048143
  C     -1.308683     2.138521     1.023718
  C     -1.767717     3.276880     0.376360
  C     -3.093700     3.765417     0.080260
  C     -4.181973     2.959359    -0.037785
  C     -5.575819     3.311706    -0.150084
  C     -6.306752     2.182784    -0.257442
  C     -5.413449     1.044039    -0.233049
  C     -5.758189    -0.283782    -0.330909
  C     -4.879352    -1.432119    -0.250769
  C     -5.200348    -2.724682    -0.565004
  C     -4.167161    -3.681735    -0.422048
  C     -2.947666    -3.221420    -0.010494
  C     -1.735155    -3.978197     0.248925
  N      0.690132    -4.160309     0.343914
  N      4.198289    -1.578542     0.041686
  Se     2.990806     1.328448    -0.022863
  N     -0.664737     4.018989     0.042855
  N     -4.148162     1.558736    -0.066061
  Se    -3.090194    -1.369920     0.346109
  H     -0.725795    -1.644565    -1.258579
  H      1.891675    -1.548691    -1.285835
  H      5.867314    -4.287970    -0.659643
  H      7.305651    -2.002472    -0.847226
  H      6.319092     3.090078    -0.194444
  H      4.505951     4.787173     0.036538
  H     -5.965107     4.317027    -0.099567
  H     -7.379506     2.098574    -0.330475
  H     -6.187198    -2.988102    -0.923857
  H     -4.326364    -4.724569    -0.665296
  H     -1.922664     1.385334     1.488424
  H      0.743522     1.498012     1.541485
  H      0.714059    -4.708094     1.189581
  N      3.402286    -5.099487     0.554587
  H      4.078672    -5.222946     1.291052
  H      2.649870    -5.767471     0.546502
  C      7.136480     0.675896    -0.349174
  N      8.254189     0.924933    -0.450063
  N     -3.161998     5.152950    -0.163548
  H     -2.920415     5.719975     0.640772
  H     -4.032658     5.459525    -0.571055
  C     -7.137347    -0.563179    -0.553630
  N     -8.249489    -0.797184    -0.737500
  H     -0.731599     4.852049    -0.520193
  H      3.450192    -1.098157     0.515882
  H     -3.311025     1.058080    -0.324696
  C     -1.872409    -5.348218     0.863973
  H     -1.114501    -6.032507     0.474031
  H     -1.767800    -5.315309     1.955807
  H     -2.850077    -5.781686     0.659938
  C      1.812063     5.475566     0.113900
  H      1.351224     5.804515    -0.823846
  H      1.249306     5.925268     0.934805
  H      2.816711     5.887498     0.129655
66
id_28_30_maxcontrast_3_NH_Se_CNHH_CCN_CCN SCF Done: -6657.81778145 A.U.
  C     -0.507734    -3.438679    -0.080863
  C     -0.055205    -2.257998    -0.783035
  C      1.296975    -2.246504    -0.784792
  C      1.775240    -3.408432    -0.086084
  C      3.047271    -3.870598     0.104941
  C      4.214099    -3.048292    -0.114818
  C      5.490532    -3.397652    -0.525817
  C      6.250468    -2.222551    -0.606464
  C      5.437344    -1.160910    -0.237695
  C      5.764148     0.245584    -0.206469
  C      4.918183     1.312198    -0.100697
  C      5.309926     2.698356    -0.086728
  C      4.324914     3.610382     0.028786
  C      2.982117     3.105976     0.133861
  C      1.839217     3.841042     0.236999
  C      0.506475     3.315718     0.445538
  C      0.072038     2.149074     1.060543
  C     -1.328570     2.143947     1.031912
  C     -1.742590     3.307054     0.394915
  C     -3.054284     3.839554     0.106102
  C     -4.158176     3.055942    -0.026844
  C     -5.546409     3.431367    -0.129941
  C     -6.294729     2.315361    -0.254793
  C     -5.418966     1.162771    -0.251472
  C     -5.780947    -0.159700    -0.361799
  C     -4.916375    -1.318737    -0.283476
  C     -5.254193    -2.612483    -0.575974
  C     -4.223786    -3.576078    -0.448171
  C     -2.999633    -3.111716    -0.065924
  C     -1.787586    -3.875320     0.183966
  N      0.631506    -4.117793     0.281177
  N      4.198789    -1.685145     0.052653
  Se     3.020418     1.209685     0.025795
  N     -0.614175     4.009150     0.066798
  N     -4.145003     1.655386    -0.081439
  Se    -3.116803    -1.261395     0.282644
  H     -0.706143    -1.551551    -1.269357
  H      1.926164    -1.534742    -1.294292
  H      5.813551    -4.389359    -0.799937
  H      7.275291    -2.133098    -0.929428
  H      6.354168     2.967814    -0.176508
  H      4.506856     4.677183     0.043092
  H     -5.920211     4.441278    -0.058636
  H     -7.369084     2.249016    -0.323061
  H     -6.250745    -2.872255    -0.909231
  H     -4.385845    -4.625517    -0.660525
  H     -1.973016     1.411677     1.487873
  H      0.696141     1.418206     1.546554
  H      0.630079    -4.872367     0.950750
  N      3.245372    -5.164261     0.556747
  H      4.193178    -5.431320     0.765303
  H      2.694541    -5.890959     0.123616
  C      7.161211     0.534140    -0.337660
  N      8.281357     0.764890    -0.448261
  C      1.938420     5.262889     0.119935
  N      1.973575     6.407030     0.008886
  N     -3.084823     5.226206    -0.117846
  H     -2.785744     5.783821     0.673062
  H     -3.947962     5.573860    -0.506975
  C     -7.163320    -0.420940    -0.587467
  N     -8.277880    -0.639075    -0.774401
  C     -1.909235    -5.174271     0.743712
  N     -1.940340    -6.234754     1.195213
  H     -0.633847     4.868858    -0.462822
  H      3.480384    -1.219149     0.584482
  H     -3.320328     1.152399    -0.372921
64
id_28_30_maxcontrast_3_NH_Se_CNHH_CCN_CF SCF Done: -6671.85607102 A.U.
  C     -0.309398    -3.423026    -0.074791
  C      0.119233    -2.214591    -0.744924
  C      1.466902    -2.170408    -0.733233
  C      1.980333    -3.335797    -0.054223
  C      3.272692    -3.726558     0.142832
  C      4.395898    -2.836402    -0.050470
  C      5.697116    -3.117981    -0.428923
  C      6.397269    -1.902661    -0.494243
  C      5.523037    -0.884385    -0.148516
  C      5.762213     0.541520    -0.137832
  C      4.847449     1.553626    -0.074915
  C      5.138027     2.966638    -0.102553
  C      4.090499     3.810665    -0.036365
  C      2.786519     3.212669     0.075965
  C      1.607929     3.854824     0.155348
  C      0.301126     3.316984     0.396656
  C     -0.091665     2.151839     1.040030
  C     -1.489807     2.100583     1.009236
  C     -1.942402     3.233450     0.342971
  C     -3.276879     3.701007     0.045227
  C     -4.340993     2.860181    -0.067903
  C     -5.749843     3.152231    -0.148757
  C     -6.435087     1.990970    -0.226671
  C     -5.495124     0.891008    -0.215365
  C     -5.781164    -0.455657    -0.263770
  C     -4.850193    -1.557811    -0.163193
  C     -5.135044    -2.892240    -0.301836
  C     -4.043349    -3.783899    -0.193402
  C     -2.816018    -3.215651     0.013023
  C     -1.558520    -3.875301     0.185111
  N      0.852895    -4.109522     0.260774
  N      4.306213    -1.474501     0.117261
  Se     2.959468     1.315892     0.023986
  N     -0.838192     3.965762    -0.002808
  N     -4.248379     1.461382    -0.097004
  Se    -3.011034    -1.353006     0.206235
  H     -0.540308    -1.514755    -1.230601
  H      2.079284    -1.432661    -1.225011
  H      6.066737    -4.097481    -0.684488
  H      7.422394    -1.759358    -0.796710
  H      6.162751     3.304655    -0.184073
  H      4.192914     4.886876    -0.057983
  H     -6.180914     4.139973    -0.090236
  H     -7.505313     1.862020    -0.263331
  H     -6.141674    -3.233251    -0.506933
  H     -4.156272    -4.855751    -0.287166
  H     -2.111048     1.356988     1.478344
  H      0.561323     1.449428     1.530386
  H      0.844986    -4.786647     1.005857
  N      3.599411    -5.036242     0.476040
  H      4.271150    -5.177818     1.213534
  H      2.867062    -5.724427     0.427630
  C      7.138354     0.919378    -0.252365
  N      8.242020     1.226133    -0.347645
  F      1.611075     5.203092    -0.011734
  N     -3.376914     5.081001    -0.200272
  H     -3.104828     5.662037     0.583548
  H     -4.261229     5.376839    -0.585341
  C     -7.153594    -0.805055    -0.420648
  N     -8.260024    -1.095488    -0.548416
  F     -1.640586    -5.143027     0.692533
  H     -0.875333     4.813774    -0.547052
  H      3.558493    -1.047527     0.640441
  H     -3.403643     1.007801    -0.410062
64
id_28_30_maxcontrast_3_NH_Se_CNHH_CCN_CH SCF Done: -6473.35925155 A.U.
  C      0.206589     3.469966     0.020288
  C     -0.170745     2.251766    -0.670524
  C     -1.514768     2.144899    -0.679312
  C     -2.087343     3.272196     0.013710
  C     -3.396613     3.605532     0.201131
  C     -4.482755     2.675701    -0.015693
  C     -5.792360     2.916478    -0.394831
  C     -6.446114     1.677912    -0.486181
  C     -5.534979     0.686390    -0.156124
  C     -5.726345    -0.746810    -0.164186
  C     -4.781641    -1.730514    -0.097616
  C     -5.035974    -3.150452    -0.142001
  C     -3.965768    -3.963543    -0.068773
  C     -2.670858    -3.344418     0.063559
  C     -1.482482    -3.976674     0.144642
  C     -0.201157    -3.368385     0.375869
  C      0.145184    -2.188084     1.022568
  C      1.540630    -2.073390     1.002761
  C      2.046767    -3.181181     0.334994
  C      3.397176    -3.586004     0.026809
  C      4.428722    -2.704124    -0.076721
  C      5.846345    -2.945559    -0.173650
  C      6.489831    -1.760104    -0.239695
  C      5.512126    -0.693921    -0.203834
  C      5.752423     0.661486    -0.241642
  C      4.787796     1.734265    -0.132853
  C      5.033486     3.074997    -0.273558
  C      3.918868     3.935957    -0.143006
  C      2.704052     3.346751     0.082729
  C      1.433559     3.992735     0.278399
  N     -0.999491     4.091600     0.355574
  N     -4.343430     1.316269     0.126482
  Se    -2.903106    -1.448780     0.033621
  N      0.975132    -3.964873    -0.009604
  N      4.287933    -1.310311    -0.081851
  Se     2.957101     1.483326     0.253566
  H      0.523066     1.592647    -1.165250
  H     -2.087526     1.391903    -1.196109
  H     -6.197514     3.886497    -0.631964
  H     -7.464931     1.502120    -0.792652
  H     -6.049880    -3.514844    -0.243294
  H     -4.045244    -5.043197    -0.102247
  H      6.311837    -3.918604    -0.136512
  H      7.554358    -1.592991    -0.286379
  H      6.027634     3.444178    -0.491295
  H      4.008744     5.010716    -0.244064
  H      2.124878    -1.304976     1.480063
  H     -0.537051    -1.519799     1.520813
  H     -1.043769     4.700518     1.156466
  N     -3.779457     4.895558     0.549585
  H     -4.470817     5.000396     1.274743
  H     -3.074516     5.612681     0.520202
  C     -7.089218    -1.165902    -0.297851
  N     -8.181616    -1.505976    -0.408675
  N      3.553920    -4.960018    -0.241404
  H      3.334358    -5.557717     0.546703
  H      4.446460    -5.205348    -0.643089
  C      7.112324     1.055047    -0.404033
  N      8.208339     1.381441    -0.536221
  H      1.065928    -4.776886    -0.600360
  H     -3.570626     0.901505     0.622058
  H      3.419792    -0.877090    -0.357054
  H     -1.499342    -5.058177     0.033739
  H      1.478464     5.008005     0.661673
68
id_28_30_maxcontrast_3_NH_Se_CNHH_CCN_CNHH SCF Done: -6584.06322234 A.U.
  C     -0.444189    -3.462709    -0.028101
  C     -0.011933    -2.289174    -0.748241
  C      1.336532    -2.243084    -0.757804
  C      1.858396    -3.381321    -0.040449
  C      3.144687    -3.776090     0.168478
  C      4.285705    -2.919264    -0.063361
  C      5.585734    -3.248167    -0.405789
  C      6.318547    -2.054229    -0.504173
  C      5.465102    -1.002013    -0.212739
  C      5.754268     0.413665    -0.196332
  C      4.879885     1.462298    -0.121904
  C      5.242816     2.854862    -0.063474
  C      4.236746     3.744626     0.050839
  C      2.896574     3.228387     0.108633
  C      1.743225     3.941600     0.194854
  C      0.437523     3.361274     0.433600
  C      0.033717     2.225781     1.120398
  C     -1.366833     2.170908     1.072856
  C     -1.810339     3.276673     0.357506
  C     -3.135058     3.750721     0.029609
  C     -4.219207     2.934647    -0.065063
  C     -5.615764     3.271924    -0.174095
  C     -6.338335     2.133610    -0.240491
  C     -5.435056     1.004072    -0.197953
  C     -5.769457    -0.330039    -0.265206
  C     -4.878274    -1.467655    -0.190435
  C     -5.194369    -2.770606    -0.473213
  C     -4.141547    -3.708795    -0.364546
  C     -2.916695    -3.210574    -0.016511
  C     -1.693906    -3.957768     0.191910
  N      0.735140    -4.158944     0.328021
  N      4.227853    -1.550341     0.046145
  Se     2.981336     1.323952    -0.069057
  N     -0.699699     3.994692     0.001606
  N     -4.173314     1.533422    -0.057181
  Se    -3.067071    -1.366044     0.332251
  H     -0.673469    -1.609787    -1.260226
  H      1.941740    -1.524196    -1.286392
  H      5.934304    -4.247590    -0.607887
  H      7.355139    -1.948500    -0.782003
  H      6.284915     3.144174    -0.095536
  H      4.432079     4.806605     0.132326
  H     -6.013853     4.274740    -0.146482
  H     -7.411083     2.038569    -0.298335
  H     -6.191059    -3.051202    -0.788930
  H     -4.269884    -4.761423    -0.579172
  H     -1.994615     1.444151     1.560800
  H      0.681389     1.543547     1.645117
  H      0.753203    -4.582877     1.246249
  N      3.450317    -5.081000     0.563156
  H      4.076457    -5.185743     1.346762
  H      2.683044    -5.732979     0.554130
  C      7.144702     0.741205    -0.281077
  N      8.260114     1.011549    -0.352270
  N      1.709019     5.327800    -0.014051
  H      2.580076     5.741818    -0.307064
  H      1.270820     5.855158     0.729913
  N     -3.209519     5.123924    -0.264901
  H     -2.931497     5.725937     0.500542
  H     -4.087471     5.420386    -0.663640
  C     -7.149794    -0.625654    -0.456030
  N     -8.263430    -0.872597    -0.611935
  N     -1.876854    -5.293781     0.573367
  H     -1.051568    -5.870779     0.539064
  H     -2.456986    -5.454107     1.383676
  H     -0.711995     4.787713    -0.621837
  H      3.472310    -1.077068     0.515632
  H     -3.334786     1.036822    -0.319211
68
id_28_30_maxcontrast_3_NH_Se_CNHH_CCN_CNOO SCF Done: -6882.36624875 A.U.
  C     -1.041496    -3.420737    -0.047815
  C     -0.498641    -2.350166    -0.857185
  C      0.849680    -2.478266    -0.888711
  C      1.217149    -3.632468    -0.120548
  C      2.430186    -4.252187     0.027692
  C      3.678865    -3.592756    -0.287818
  C      4.863562    -4.116192    -0.774480
  C      5.777647    -3.059622    -0.893432
  C      5.145282    -1.900458    -0.471197
  C      5.695146    -0.564932    -0.389373
  C      5.041394     0.616582    -0.204083
  C      5.678937     1.901571    -0.067322
  C      4.888234     2.962259     0.170697
  C      3.466776     2.711354     0.237516
  C      2.444021     3.588194     0.391419
  C      1.039372     3.262954     0.531334
  C      0.458058     2.169809     1.165904
  C     -0.933272     2.309412     1.074237
  C     -1.190156     3.487873     0.382919
  C     -2.414723     4.181916     0.045918
  C     -3.614555     3.562467    -0.102842
  C     -4.922766     4.146848    -0.276524
  C     -5.827514     3.160060    -0.430682
  C     -5.140867     1.885690    -0.376493
  C     -5.696532     0.639169    -0.528042
  C     -5.017181    -0.639249    -0.433422
  C     -5.472593    -1.835639    -0.912073
  C     -4.620705    -2.952747    -0.723402
  C     -3.437233    -2.715486    -0.097278
  C     -2.376695    -3.644545     0.266481
  N      0.020954    -4.169973     0.345371
  N      3.862394    -2.242836    -0.119267
  Se     3.155881     0.850428    -0.071167
  N      0.015592     4.045716     0.071688
  N     -3.817654     2.176117    -0.133690
  Se    -3.360289    -0.899350     0.427613
  H     -1.093003    -1.612737    -1.368325
  H      1.536282    -1.870973    -1.456842
  H      5.024469    -5.141927    -1.065841
  H      6.788469    -3.113113    -1.264494
  H      6.754858     1.983991    -0.150153
  H      5.275022     3.958812     0.310276
  H     -5.137109     5.203750    -0.236509
  H     -6.893999     3.258199    -0.557795
  H     -6.422478    -1.912172    -1.425507
  H     -4.890206    -3.946118    -1.053065
  H     -1.670186     1.665515     1.524340
  H      0.984308     1.397277     1.701481
  H     -0.130884    -4.922280     1.006581
  N      2.510242    -5.528795     0.506759
  H      3.410172    -5.919940     0.722761
  H      1.751954    -6.172599     0.351291
  C      7.120314    -0.506200    -0.526790
  N      8.262219    -0.462450    -0.645921
  N      2.771947     5.028164     0.411505
  O      3.753979     5.400716     1.015340
  O      2.019722     5.772301    -0.196924
  N     -2.248279     5.553426    -0.207768
  H     -1.878765     6.083580     0.571817
  H     -3.045916     6.010553    -0.621671
  C     -7.082617     0.596213    -0.853161
  N     -8.200738     0.557703    -1.124127
  N     -2.738888    -4.833616     0.962433
  O     -1.833968    -5.569335     1.399991
  O     -3.917798    -5.107225     1.107040
  H      0.138203     4.897692    -0.455323
  H      3.236544    -1.676198     0.432817
  H     -3.070306     1.531870    -0.346130
66
id_28_30_maxcontrast_3_NH_Se_CNHH_CCN_COH SCF Done: -6623.80941598 A.U.
  C      0.368671     3.398310    -0.058225
  C     -0.074421     2.199000    -0.725354
  C     -1.423315     2.172872    -0.731453
  C     -1.931290     3.338789    -0.051555
  C     -3.215209     3.737846     0.163609
  C     -4.353511     2.866663    -0.033201
  C     -5.657069     3.171636    -0.382724
  C     -6.375119     1.966401    -0.455246
  C     -5.508513     0.931369    -0.142152
  C     -5.768695    -0.490737    -0.129355
  C     -4.866981    -1.517236    -0.074545
  C     -5.183869    -2.922542    -0.068038
  C     -4.146933    -3.782617    -0.003234
  C     -2.826337    -3.219652     0.064571
  C     -1.649897    -3.892595     0.103799
  C     -0.353234    -3.323509     0.361317
  C      0.032143    -2.161438     1.016571
  C      1.430437    -2.108860     1.002883
  C      1.891464    -3.240839     0.338558
  C      3.228138    -3.716442     0.064613
  C      4.302305    -2.886324    -0.030962
  C      5.708042    -3.196053    -0.093144
  C      6.408597    -2.043958    -0.169217
  C      5.481952    -0.932830    -0.175276
  C      5.786853     0.409297    -0.239362
  C      4.868853     1.524701    -0.170517
  C      5.167098     2.848452    -0.369876
  C      4.088302     3.756643    -0.271037
  C      2.860051     3.211296    -0.018567
  C      1.611032     3.906158     0.144559
  N     -0.798278     4.126123     0.281769
  N     -4.279192     1.501094     0.108104
  Se    -2.974832    -1.316825    -0.013016
  N      0.791994    -3.967952    -0.024949
  N      4.227774    -1.486724    -0.065028
  Se     3.035253     1.357371     0.242731
  H      0.576478     1.492919    -1.214381
  H     -2.037386     1.445023    -1.236404
  H     -6.018485     4.160713    -0.611914
  H     -7.408629     1.841864    -0.736740
  H     -6.215892    -3.245165    -0.106411
  H     -4.306256    -4.853903     0.039697
  H      6.126221    -4.188842    -0.026721
  H      7.480547    -1.927994    -0.196451
  H      6.173804     3.167912    -0.606869
  H      4.206391     4.823870    -0.400065
  H      2.045602    -1.365779     1.481177
  H     -0.625168    -1.460194     1.502297
  H     -0.797717     4.550850     1.200904
  N     -3.520846     5.047784     0.527413
  H     -4.172498     5.172376     1.286495
  H     -2.755388     5.701651     0.520878
  C     -7.150370    -0.850540    -0.220609
  N     -8.258610    -1.147035    -0.297465
  O     -1.580116    -5.243703    -0.102899
  H     -2.368664    -5.543420    -0.564491
  N      3.322899    -5.097374    -0.176102
  H      3.021052    -5.674297     0.599675
  H      4.215215    -5.402132    -0.534569
  C      7.164595     0.737217    -0.394041
  N      8.275788     1.009633    -0.521287
  O      1.741163     5.213934     0.554908
  H      1.014732     5.713741     0.162388
  H      0.824387    -4.824849    -0.554959
  H     -3.523852     1.052527     0.601480
  H      3.389523    -1.019004    -0.375306
66
id_28_30_maxcontrast_3_NH_Se_CNHH_CF_CNOO SCF Done: -6896.40511297 A.U.
  C     -1.275245    -3.409098    -0.100982
  C     -0.669635    -2.377376    -0.914882
  C      0.669737    -2.581104    -0.939484
  C      0.968171    -3.748688    -0.163249
  C      2.148390    -4.423263     0.011290
  C      3.432017    -3.822753    -0.282544
  C      4.608189    -4.403887    -0.725843
  C      5.567713    -3.387732    -0.845178
  C      4.967944    -2.198516    -0.464925
  C      5.562609    -0.894107    -0.403221
  C      5.020251     0.324902    -0.225758
  C      5.772162     1.545048    -0.103272
  C      5.079476     2.669190     0.154807
  C      3.642270     2.544901     0.241364
  C      2.688612     3.502104     0.396280
  C      1.265258     3.269953     0.540389
  C      0.614101     2.211935     1.161886
  C     -0.766940     2.427981     1.049690
  C     -0.955520     3.624161     0.362702
  C     -2.149043     4.364605     0.012001
  C     -3.367780     3.778774    -0.118809
  C     -4.643697     4.421979    -0.349332
  C     -5.586635     3.475338    -0.520015
  C     -4.964502     2.173797    -0.405426
  C     -5.559094     0.968129    -0.540125
  C     -5.019927    -0.351175    -0.413713
  C     -5.619204    -1.508954    -0.829434
  C     -4.862075    -2.693011    -0.657004
  C     -3.621910    -2.546714    -0.111450
  C     -2.622923    -3.552217     0.219444
  N     -0.259240    -4.218077     0.295944
  N      3.665259    -2.479130    -0.136705
  Se     3.160364     0.717302    -0.054230
  N      0.287584     4.110071     0.069097
  N     -3.622640     2.406196    -0.098491
  Se    -3.346315    -0.732537     0.353162
  H     -1.216553    -1.609674    -1.433759
  H      1.390790    -2.014548    -1.506978
  H      4.734656    -5.441943    -0.989447
  H      6.584392    -3.484782    -1.187341
  H      6.848144     1.529641    -0.208229
  H      5.551047     3.628370     0.291157
  H     -4.770515     5.492085    -0.349411
  H     -6.641390     3.618399    -0.691138
  H     -6.599688    -1.501044    -1.284803
  H     -5.238322    -3.666178    -0.936705
  H     -1.544332     1.826716     1.490102
  H      1.087905     1.410619     1.704121
  H     -0.456232    -4.956634     0.960735
  N      2.161336    -5.697504     0.502028
  H      3.036175    -6.125299     0.748790
  H      1.374214    -6.305757     0.348037
  F      6.905474    -0.950400    -0.551004
  N      3.119394     4.908375     0.394953
  O      4.171158     5.210100     0.918511
  O      2.381709     5.716773    -0.152477
  N     -2.055217     5.762073    -0.225797
  H     -1.372976     6.235986     0.348843
  H     -1.957910     6.026491    -1.196653
  F     -6.870398     0.987472    -0.899980
  N     -3.052504    -4.726079     0.899904
  O     -2.192443    -5.516877     1.332596
  O     -4.246040    -4.937029     1.037216
  H      0.492191     4.963078    -0.425812
  H      3.042921    -1.865169     0.367339
  H     -2.897372     1.753548    -0.358234
66
id_28_30_maxcontrast_3_NH_Se_CNHH_CH_CNOO SCF Done: -6697.91475463 A.U.
  C     -1.749763    -3.183767    -0.145210
  C     -0.992882    -2.247710    -0.947470
  C      0.302521    -2.645980    -0.964215
  C      0.420313    -3.848532    -0.193308
  C      1.486424    -4.691178    -0.010864
  C      2.847585    -4.290449    -0.286032
  C      3.934085    -5.046198    -0.696150
  C      5.033057    -4.182749    -0.802564
  C      4.614741    -2.905685    -0.452369
  C      5.402111    -1.709257    -0.394557
  C      5.021178    -0.425818    -0.226491
  C      5.929696     0.687504    -0.124050
  C      5.408365     1.903768     0.115551
  C      3.967616     1.984195     0.208756
  C      3.163415     3.071171     0.352976
  C      1.722377     3.053231     0.505142
  C      0.924431     2.110764     1.141511
  C     -0.409372     2.528862     1.032366
  C     -0.421833     3.731005     0.330807
  C     -1.494281     4.636485    -0.024275
  C     -2.785511     4.236357    -0.156509
  C     -3.952445     5.065038    -0.378389
  C     -5.023152     4.266144    -0.540560
  C     -4.607328     2.879176    -0.434553
  C     -5.388113     1.782205    -0.582919
  C     -5.023617     0.399264    -0.468132
  C     -5.766997    -0.669829    -0.893667
  C     -5.187433    -1.950974    -0.728736
  C     -3.944617    -1.986841    -0.171340
  C     -3.106872    -3.129255     0.162925
  N     -0.866121    -4.134866     0.254183
  N      3.276817    -2.994199    -0.153254
  Se     3.237426     0.237968    -0.054551
  N      0.878082     4.024356     0.027753
  N     -3.246441     2.921073    -0.144083
  Se    -3.423360    -0.230594     0.304817
  H     -1.417612    -1.404124    -1.463031
  H      1.103541    -2.188122    -1.522501
  H      3.910803    -6.095336    -0.945222
  H      6.030082    -4.440511    -1.123133
  H      6.995151     0.523013    -0.231348
  H      6.011953     2.788647     0.233310
  H     -3.917381     6.142089    -0.376032
  H     -6.046439     4.569576    -0.702906
  H     -6.734465    -0.529893    -1.360313
  H     -5.695926    -2.859027    -1.018630
  H     -1.265218     2.053206     1.481170
  H      1.276618     1.252103     1.688412
  H     -1.173463    -4.839934     0.913236
  N      1.298396    -5.954317     0.478346
  H      2.098867    -6.513113     0.715716
  H      0.437849    -6.440811     0.287289
  N      3.794217     4.400429     0.330658
  O      4.874897     4.556064     0.859195
  O      3.185964     5.297157    -0.237950
  N     -1.194342     6.004268    -0.260610
  H     -0.434968     6.366156     0.298186
  H     -1.084630     6.258529    -1.232619
  N     -3.708460    -4.230894     0.832542
  O     -2.977191    -5.142336     1.266562
  O     -4.921600    -4.266992     0.960363
  H      1.203925     4.828363    -0.483871
  H      2.739836    -2.288614     0.327553
  H     -2.627688     2.151772    -0.352254
  H     -6.421935     1.966766    -0.852228
  H      6.469098    -1.879212    -0.499948
70
id_28_30_maxcontrast_3_NH_Se_CNHH_CNHH_CNOO SCF Done: -6808.61076239 A.U.
  C     -1.134652    -3.313691     0.046261
  C     -0.564276    -2.225582    -0.720952
  C      0.777953    -2.390406    -0.763389
  C      1.117727    -3.587166    -0.045549
  C      2.309266    -4.253162     0.028347
  C      3.568397    -3.633671    -0.347213
  C      4.642478    -4.179365    -1.024110
  C      5.602289    -3.165470    -1.177251
  C      5.110996    -2.016807    -0.576600
  C      5.757860    -0.724431    -0.426063
  C      5.122369     0.457510    -0.174425
  C      5.775291     1.686890     0.157563
  C      5.006010     2.767249     0.408408
  C      3.580638     2.587300     0.295928
  C      2.563458     3.490103     0.428440
  C      1.146960     3.171668     0.447135
  C      0.519576     2.033832     0.936693
  C     -0.865596     2.204495     0.793345
  C     -1.083817     3.454356     0.218539
  C     -2.291941     4.191506    -0.077845
  C     -3.512237     3.601964    -0.204426
  C     -4.796394     4.253064    -0.341978
  C     -5.747329     3.310060    -0.496542
  C     -5.132095     2.000177    -0.474756
  C     -5.713967     0.783974    -0.656850
  C     -5.031121    -0.490429    -0.528960
  C     -5.405547    -1.657707    -1.137398
  C     -4.582840    -2.785025    -0.886157
  C     -3.514823    -2.578261    -0.071176
  C     -2.476726    -3.519071     0.339605
  N     -0.093854    -4.102666     0.415170
  N      3.867039    -2.322940    -0.085009
  Se     3.234027     0.774754    -0.198988
  N      0.148897     4.009543     0.013064
  N     -3.769573     2.236125    -0.233889
  Se    -3.522451    -0.799642     0.554891
  H     -1.138176    -1.443962    -1.187841
  H      1.480010    -1.773579    -1.301201
  H      4.686023    -5.181901    -1.418077
  H      6.531573    -3.246782    -1.717987
  H      6.852934     1.731526     0.249930
  H      5.412755     3.719022     0.703904
  H     -4.920644     5.321700    -0.285293
  H     -6.808596     3.491064    -0.576482
  H     -6.252206    -1.685760    -1.809715
  H     -4.777004    -3.754935    -1.324160
  H     -1.625945     1.532025     1.150322
  H      1.006455     1.200256     1.414180
  H     -0.279930    -4.878035     1.040316
  N      2.383822    -5.564591     0.400185
  H      3.235048    -5.925995     0.793317
  H      1.550714    -6.119249     0.495942
  N      7.137178    -0.757345    -0.523137
  H      7.581275    -1.655755    -0.590747
  H      7.604155    -0.003948    -0.997539
  N      2.912376     4.904636     0.567703
  O      3.937882     5.221691     1.138796
  O      2.143043     5.725766     0.080046
  N     -2.228330     5.607748    -0.239885
  H     -1.605757     6.059375     0.417139
  H     -2.011752     5.907964    -1.182048
  N     -7.042090     0.672102    -1.111547
  H     -7.618330     0.076230    -0.531110
  H     -7.495609     1.551896    -1.302683
  N     -2.874127    -4.696487     1.025877
  O     -1.992281    -5.472182     1.447382
  O     -4.061598    -4.925156     1.185057
  H      0.335382     4.924530    -0.363047
  H      3.329116    -1.733695     0.534642
  H     -3.058265     1.586946    -0.534165
70
id_28_30_maxcontrast_3_NH_Se_CNHH_CNOO_CNOO SCF Done: -7106.89786481 A.U.
  C      0.661247    -3.298430     0.122709
  C      0.116119    -2.230344     0.933758
  C     -1.231085    -2.358169     0.959041
  C     -1.596151    -3.511867     0.190303
  C     -2.823899    -4.088790     0.006178
  C     -4.046373    -3.365294     0.299190
  C     -5.245503    -3.797999     0.831368
  C     -6.098263    -2.686817     0.924650
  C     -5.414123    -1.585294     0.430806
  C     -5.829579    -0.213439     0.249642
  C     -5.087600     0.903034     0.071922
  C     -5.571582     2.243313    -0.173440
  C     -4.654839     3.213080    -0.317045
  C     -3.263458     2.829163    -0.219007
  C     -2.150279     3.594545    -0.352101
  C     -0.780096     3.134964    -0.460395
  C     -0.269082     1.930555    -0.932561
  C      1.129984     1.990609    -0.854544
  C      1.463690     3.235069    -0.334604
  C      2.725536     3.922173    -0.130284
  C      3.908871     3.290580     0.073129
  C      5.242687     3.846214     0.111844
  C      6.133448     2.859067     0.327800
  C      5.403589     1.603893     0.453275
  C      5.801930     0.313622     0.684189
  C      4.819536    -0.770953     0.730213
  C      4.165977    -1.248254     1.820922
  C      3.204369    -2.264647     1.563546
  C      3.047118    -2.618349     0.255924
  C      1.986480    -3.472252    -0.262789
  N     -0.396458    -4.063762    -0.256369
  N     -4.160843    -2.019139     0.066994
  Se    -3.175914     0.956373     0.143472
  N      0.297151     3.896910    -0.093530
  N      4.082409     1.922519     0.276690
  Se     4.257065    -1.669775    -0.825294
  H      0.704457    -1.466448     1.410299
  H     -1.922043    -1.737018     1.505689
  H     -5.455252    -4.797148     1.178733
  H     -7.089569    -2.666261     1.341421
  H     -6.630075     2.439885    -0.252014
  H     -4.928505     4.239409    -0.495559
  H      5.483036     4.884830    -0.057552
  H      7.203652     2.926263     0.390056
  H      4.383527    -0.886228     2.817969
  H      2.625809    -2.729086     2.351800
  H      1.818099     1.240137    -1.208979
  H     -0.839536     1.118292    -1.350150
  H     -0.246228    -4.771049    -0.968277
  N     -2.954380    -5.354620    -0.480902
  H     -3.860640    -5.698487    -0.745035
  H     -2.213066    -6.025173    -0.365608
  N     -7.302169    -0.035519     0.268584
  O     -7.891697    -0.464723     1.237568
  O     -7.819662     0.523853    -0.674805
  N     -2.328839     5.065001    -0.440168
  O     -3.296848     5.568597     0.092014
  O     -1.467479     5.698035    -1.025306
  N      2.608332     5.321215    -0.088735
  H      2.240874     5.734882    -0.937484
  H      3.431756     5.807450     0.231349
  N      7.186501    -0.021286     0.862674
  O      8.026653     0.873177     0.839206
  O      7.457988    -1.198030     1.033848
  N      2.292633    -4.397123    -1.288145
  O      1.422099    -5.206714    -1.657450
  O      3.403843    -4.363851    -1.797729
  H      0.272390     4.853982     0.222597
  H     -3.518477    -1.513955    -0.525100
  H      3.339120     1.265357     0.447533
68
id_28_30_maxcontrast_3_NH_Se_CNHH_COH_CNHH SCF Done: -6550.03776875 A.U.
  C     -0.358539    -3.459986     0.014537
  C      0.035217    -2.270017    -0.702908
  C      1.380869    -2.184175    -0.720804
  C      1.942088    -3.310063    -0.014616
  C      3.240722    -3.669267     0.172425
  C      4.356377    -2.782051    -0.083058
  C      5.648229    -3.079230    -0.483760
  C      6.347761    -1.866915    -0.609227
  C      5.481796    -0.840283    -0.273458
  C      5.745691     0.575221    -0.243068
  C      4.854390     1.590630    -0.126140
  C      5.177384     2.984489     0.063550
  C      4.150233     3.844622     0.211165
  C      2.819168     3.298622     0.167508
  C      1.658757     3.997315     0.271106
  C      0.356545     3.384925     0.433094
  C     -0.025905     2.202291     1.038528
  C     -1.424364     2.101617     0.959205
  C     -1.902898     3.230897     0.306066
  C     -3.247362     3.655995    -0.008402
  C     -4.294090     2.787689    -0.088396
  C     -5.701006     3.091495    -0.200033
  C     -6.390523     1.933715    -0.289855
  C     -5.464220     0.824530    -0.254373
  C     -5.746798    -0.504002    -0.341999
  C     -4.831430    -1.602706    -0.214849
  C     -5.111611    -2.915128    -0.500406
  C     -4.039858    -3.824318    -0.357674
  C     -2.836631    -3.286959     0.016963
  C     -1.592232    -3.994500     0.234639
  N      0.842969    -4.122501     0.362683
  N      4.272432    -1.418335     0.041589
  Se     2.942814     1.414398    -0.157985
  N     -0.804749     4.010406     0.019736
  N     -4.198324     1.396992    -0.076977
  Se    -3.041430    -1.448618     0.359167
  H     -0.648564    -1.604308    -1.202842
  H      1.960000    -1.441805    -1.245969
  H      6.009442    -4.070023    -0.706206
  H      7.367615    -1.726680    -0.925750
  H      6.206056     3.313530     0.152087
  H      4.293506     4.897708     0.414654
  H     -6.092873     4.094568    -0.161581
  H     -7.465610     1.835727    -0.318067
  H     -6.094048    -3.208354    -0.842368
  H     -4.130535    -4.881049    -0.571252
  H     -2.033243     1.330377     1.398811
  H      0.636145     1.514201     1.537302
  H      0.877527    -4.534774     1.285852
  N      3.589422    -4.965651     0.559153
  H      4.243605    -5.050070     1.322089
  H      2.834904    -5.632065     0.583826
  O      7.093484     0.829428    -0.331022
  H      7.222535     1.698742    -0.718096
  N      1.699321     5.399210     0.247668
  H      2.186503     5.845592    -0.511138
  H      0.888727     5.889698     0.583454
  N     -3.515742     5.035909    -0.235199
  H     -2.959720     5.657854     0.334386
  H     -3.496247     5.320298    -1.205460
  O     -7.040116    -0.915100    -0.589987
  H     -7.476606    -0.261998    -1.141789
  N     -1.733213    -5.340909     0.610900
  H     -0.883723    -5.882218     0.570334
  H     -2.278786    -5.511800     1.443474
  H     -0.828936     4.799327    -0.604662
  H      3.516592    -0.949482     0.517851
  H     -3.359628     0.953298    -0.422505
68
id_28_30_maxcontrast_3_NH_Se_CNHH_COH_CNOO SCF Done: -6848.35489094 A.U.
  C     -1.214801    -3.349719    -0.021447
  C     -0.626513    -2.294067    -0.818047
  C      0.715477    -2.476157    -0.848159
  C      1.034365    -3.651364    -0.091263
  C      2.219700    -4.323471     0.045982
  C      3.495238    -3.724587    -0.289691
  C      4.632422    -4.307743    -0.823278
  C      5.595354    -3.299650    -0.974384
  C      5.039684    -2.114518    -0.522008
  C      5.673195    -0.820787    -0.446037
  C      5.089372     0.385483    -0.223142
  C      5.785750     1.617821     0.014062
  C      5.051593     2.716580     0.280459
  C      3.618204     2.557930     0.268561
  C      2.630170     3.486568     0.417772
  C      1.209636     3.208396     0.493966
  C      0.568943     2.096612     1.026652
  C     -0.813774     2.290083     0.900742
  C     -1.017347     3.527667     0.293946
  C     -2.217770     4.270964    -0.015836
  C     -3.439699     3.685741    -0.145984
  C     -4.718353     4.339645    -0.311880
  C     -5.669166     3.398504    -0.481667
  C     -5.055244     2.089489    -0.437623
  C     -5.652205     0.880867    -0.603089
  C     -5.046026    -0.417186    -0.455939
  C     -5.574061    -1.595462    -0.909623
  C     -4.785647    -2.752247    -0.699294
  C     -3.586668    -2.561583    -0.080414
  C     -2.561941    -3.532255     0.279866
  N     -0.184284    -4.142409     0.370138
  N      3.756544    -2.390715    -0.117854
  Se     3.209376     0.736729    -0.139336
  N      0.221023     4.055856     0.056872
  N     -3.697905     2.317508    -0.166596
  Se    -3.407709    -0.745687     0.408306
  H     -1.186256    -1.525003    -1.320839
  H      1.426774    -1.888191    -1.405916
  H      4.725196    -5.338941    -1.125270
  H      6.587613    -3.395347    -1.381319
  H      6.868570     1.666449     0.025094
  H      5.492525     3.672610     0.506751
  H     -4.842102     5.408637    -0.260574
  H     -6.730384     3.578553    -0.571437
  H     -6.527370    -1.616572    -1.418255
  H     -5.106277    -3.736634    -1.008531
  H     -1.583023     1.643399     1.286167
  H      1.047764     1.268647     1.522027
  H     -0.370236    -4.897625     1.019085
  N      2.248659    -5.604284     0.520486
  H      3.133952    -6.036660     0.717144
  H      1.459100    -6.212033     0.376245
  O      7.020568    -0.939017    -0.610237
  H      7.395697    -0.092207    -0.866361
  N      3.021091     4.898605     0.495641
  O      4.061377     5.204141     1.043291
  O      2.267984     5.719006    -0.014184
  N     -2.142035     5.682089    -0.199791
  H     -1.503594     6.140066     0.436659
  H     -1.955032     5.971505    -1.151264
  O     -6.974626     0.803502    -0.973407
  H     -7.213790     1.594270    -1.462700
  N     -2.969796    -4.722886     0.942181
  O     -2.095446    -5.496010     1.379625
  O     -4.159406    -4.965641     1.061816
  H      0.417051     4.950121    -0.362191
  H      3.175047    -1.779097     0.436467
  H     -2.983916     1.675140    -0.477942
72
id_28_30_maxcontrast_3_NH_Se_CNOO_CCHHH_CNHH SCF Done: -6776.51568694 A.U.
  C      0.633184    -3.314399    -0.040325
  C      0.726020    -2.087854    -0.784300
  C      2.018949    -1.690697    -0.806232
  C      2.805806    -2.647592    -0.054934
  C      4.172561    -2.614430     0.188457
  C      5.013636    -1.490652    -0.200265
  C      6.257763    -1.425085    -0.790376
  C      6.581892    -0.066847    -0.955516
  C      5.533224     0.696830    -0.468757
  C      5.418501     2.141244    -0.400877
  C      4.267048     2.832558    -0.212956
  C      4.124332     4.263726    -0.042525
  C      2.887339     4.756330     0.142534
  C      1.791937     3.821435     0.151720
  C      0.480623     4.149572     0.262472
  C     -0.601777     3.195431     0.438981
  C     -0.669785     1.961852     1.065092
  C     -2.012997     1.547788     1.048606
  C     -2.758437     2.536009     0.411199
  C     -4.194503     2.608759     0.196692
  C     -5.006622     1.505865     0.065421
  C     -6.449594     1.383226    -0.024329
  C     -6.753280     0.089308    -0.231009
  C     -5.539391    -0.699635    -0.274528
  C     -5.420687    -2.043619    -0.465162
  C     -4.184933    -2.795421    -0.420603
  C     -4.031092    -4.095216    -0.843362
  C     -2.746346    -4.657867    -0.696885
  C     -1.792781    -3.832914    -0.168333
  C     -0.412131    -4.183462     0.112459
  N      1.934295    -3.601939     0.364622
  N      4.581204    -0.194873    -0.021816
  Se     2.495184     2.067590    -0.135987
  N     -1.875027     3.512796     0.047195
  N     -4.512373     0.223737    -0.048702
  Se    -2.546113    -2.180690     0.289669
  H     -0.096019    -1.611357    -1.292894
  H      2.422950    -0.836562    -1.321740
  H      6.857468    -2.275617    -1.062995
  H      7.484188     0.317854    -1.401600
  H      4.991488     4.907907    -0.033886
  H      2.699914     5.807387     0.318067
  H     -7.129759     2.207164     0.078064
  H     -7.750589    -0.306301    -0.323102
  H     -4.843032    -4.652760    -1.287909
  H     -2.507533    -5.663615    -1.017401
  H     -2.411843     0.673985     1.535755
  H      0.151767     1.451068     1.539187
  H      2.277390    -4.324674     0.985274
  N      4.796172    -3.736410     0.798776
  O      4.079948    -4.644531     1.264614
  O      6.013324    -3.791598     0.845440
  C      6.735136     2.860409    -0.574335
  H      7.170240     2.616688    -1.546923
  H      6.637444     3.940649    -0.527575
  H      7.451049     2.546082     0.188432
  N      0.106744     5.497308     0.230161
  H      0.456378     6.075501    -0.514479
  H     -0.800207     5.749250     0.583045
  N     -4.803936     3.917654     0.116898
  O     -4.091035     4.860510    -0.222162
  O     -5.987189     4.054996     0.372754
  C     -6.650194    -2.861603    -0.775184
  H     -7.563038    -2.277175    -0.719462
  H     -6.593096    -3.277584    -1.784637
  H     -6.742918    -3.698619    -0.080032
  N     -0.203427    -5.489296     0.484069
  H      0.736619    -5.841635     0.553079
  H     -0.897832    -5.949558     1.048451
  H     -2.169838     4.348796    -0.431555
  H      3.821019     0.051856     0.593647
  H     -3.546956     0.070500    -0.302636
70
id_28_30_maxcontrast_3_NH_Se_CNOO_CCN_CCHHH SCF Done: -6850.25897185 A.U.
  C      0.453899    -3.478359    -0.037153
  C      0.617840    -2.243029    -0.785957
  C      1.919287    -1.905961    -0.790663
  C      2.658190    -2.899454    -0.020446
  C      4.016201    -2.914531     0.217119
  C      4.903709    -1.825996    -0.162130
  C      6.158248    -1.809722    -0.736947
  C      6.535750    -0.467923    -0.906925
  C      5.509113     0.329377    -0.435075
  C      5.431759     1.773725    -0.412057
  C      4.335736     2.564714    -0.239546
  C      4.347523     4.006549    -0.207489
  C      3.168014     4.625014    -0.033684
  C      1.988236     3.800923     0.107636
  C      0.708441     4.217435     0.246051
  C     -0.415940     3.318518     0.448371
  C     -0.527189     2.067246     1.040049
  C     -1.886532     1.719224     1.061967
  C     -2.601723     2.760511     0.477652
  C     -4.034930     2.888948     0.284583
  C     -4.885228     1.831052     0.106105
  C     -6.332832     1.766142    -0.018608
  C     -6.682051     0.490716    -0.260927
  C     -5.490293    -0.330038    -0.290992
  C     -5.431837    -1.680601    -0.496330
  C     -4.274720    -2.549541    -0.450360
  C     -4.246076    -3.858024    -0.856309
  C     -3.017357    -4.532942    -0.688763
  C     -1.986047    -3.800438    -0.170132
  C     -0.642577    -4.253837     0.156107
  N      1.735994    -3.810875     0.390374
  N      4.513938    -0.513323     0.005599
  Se     2.539201     1.964670    -0.035913
  N     -1.686649     3.709283     0.118476
  N     -4.437060     0.528635    -0.036887
  Se    -2.597394    -2.070486     0.253279
  H     -0.174600    -1.737436    -1.312294
  H      2.373747    -1.082506    -1.315124
  H      6.728262    -2.682410    -1.001894
  H      7.451770    -0.103298    -1.343568
  H      5.280299     4.541751    -0.327311
  H      3.098215     5.702548    -0.003970
  H     -6.983290     2.614187     0.086626
  H     -7.679187     0.103016    -0.399020
  H     -5.117253    -4.337442    -1.283547
  H     -2.892625    -5.566488    -0.983575
  H     -2.309284     0.851789     1.540859
  H      0.273971     1.503010     1.486435
  H      2.022354    -4.587806     0.968616
  N      4.608040    -4.073392     0.828245
  O      3.861068    -4.937656     1.303600
  O      5.819088    -4.170721     0.849899
  C      6.682138     2.439368    -0.626561
  N      7.681353     2.977920    -0.806792
  C      0.349921     5.683116     0.180276
  H     -0.148790     5.917830    -0.766073
  H     -0.333145     5.951041     0.988737
  H      1.217449     6.331939     0.249721
  N     -4.602234     4.228838     0.261352
  O     -3.872805     5.144229    -0.104041
  O     -5.758928     4.396210     0.592610
  C     -6.672561    -2.325226    -0.794810
  N     -7.660391    -2.858372    -1.042460
  C     -0.513532    -5.625442     0.762691
  H      0.482898    -6.044327     0.623064
  H     -0.730170    -5.598104     1.835075
  H     -1.226076    -6.317769     0.314792
  H     -1.968736     4.585045    -0.293856
  H      3.768684    -0.238984     0.626639
  H     -3.469699     0.325579    -0.243111
66
id_28_30_maxcontrast_3_NH_Se_CNOO_CCN_CCN SCF Done: -6956.09807405 A.U.
  C      0.526597    -3.440825    -0.092378
  C      0.676871    -2.179464    -0.796943
  C      1.979236    -1.851175    -0.805220
  C      2.724758    -2.877745    -0.084445
  C      4.080490    -2.895563     0.125645
  C      4.956675    -1.785041    -0.199351
  C      6.216663    -1.731822    -0.764808
  C      6.575874    -0.382131    -0.883763
  C      5.534670     0.385355    -0.390219
  C      5.433239     1.825244    -0.341637
  C      4.321081     2.594367    -0.171605
  C      4.297426     4.035481    -0.147513
  C      3.097512     4.624040     0.001106
  C      1.956611     3.753163     0.128992
  C      0.659991     4.146859     0.251324
  C     -0.488663     3.285757     0.459692
  C     -0.604301     2.036511     1.050090
  C     -1.964971     1.698219     1.059817
  C     -2.669595     2.744331     0.469421
  C     -4.101958     2.862003     0.260739
  C     -4.938711     1.795127     0.079303
  C     -6.386143     1.711664    -0.045050
  C     -6.719965     0.430033    -0.274995
  C     -5.517972    -0.377255    -0.299829
  C     -5.442249    -1.729995    -0.484303
  C     -4.273639    -2.582856    -0.425730
  C     -4.236988    -3.912514    -0.755810
  C     -2.988733    -4.555765    -0.605903
  C     -1.957313    -3.770905    -0.176702
  C     -0.595144    -4.193227     0.110165
  N      1.795714    -3.805042     0.303254
  N      4.546230    -0.484057     0.012554
  Se     2.537019     1.945891     0.017572
  N     -1.749477     3.690298     0.116911
  N     -4.474823     0.496785    -0.057063
  Se    -2.580250    -2.034195     0.184457
  H     -0.123931    -1.653113    -1.288956
  H      2.431349    -1.012481    -1.306716
  H      6.797731    -2.585602    -1.064219
  H      7.487004     0.009368    -1.307180
  H      5.217512     4.593834    -0.260060
  H      2.964003     5.697664     0.020471
  H     -7.046399     2.552745     0.056242
  H     -7.712899     0.028769    -0.404774
  H     -5.116206    -4.430956    -1.115288
  H     -2.847528    -5.606171    -0.826573
  H     -2.397862     0.833915     1.534476
  H      0.191938     1.468543     1.501137
  H      2.060239    -4.637524     0.814751
  N      4.696439    -4.092273     0.671487
  O      3.961607    -4.963266     1.130495
  O      5.905004    -4.182412     0.642523
  C      6.674346     2.514501    -0.540345
  N      7.666859     3.068291    -0.707001
  C      0.381782     5.547228     0.158056
  N      0.131907     6.665657     0.066672
  N     -4.678104     4.199531     0.222175
  O     -3.947660     5.111390    -0.141344
  O     -5.839733     4.358448     0.537926
  C     -6.675459    -2.396981    -0.764642
  N     -7.657432    -2.947085    -0.996931
  C     -0.427177    -5.506115     0.640918
  N     -0.275390    -6.565851     1.061379
  H     -2.015554     4.581601    -0.280815
  H      3.812564    -0.247740     0.662689
  H     -3.508384     0.309408    -0.279474
64
id_28_30_maxcontrast_3_NH_Se_CNOO_CCN_CF SCF Done: -6970.15091936 A.U.
  C      0.560247    -3.363107    -0.098131
  C      0.724656    -2.094383    -0.773429
  C      2.033612    -1.784545    -0.773018
  C      2.764556    -2.833857    -0.074328
  C      4.123991    -2.864630     0.155744
  C      5.005727    -1.748524    -0.145999
  C      6.269796    -1.682877    -0.696797
  C      6.623405    -0.327782    -0.803754
  C      5.574117     0.430287    -0.317492
  C      5.445270     1.870893    -0.284895
  C      4.312527     2.615976    -0.145205
  C      4.240212     4.058045    -0.163142
  C      3.019949     4.612205    -0.054678
  C      1.909763     3.705240     0.090932
  C      0.616136     4.050349     0.191998
  C     -0.536662     3.228476     0.435253
  C     -0.669146     1.997126     1.057818
  C     -2.033529     1.681068     1.068205
  C     -2.721153     2.721986     0.446045
  C     -4.151032     2.843235     0.222008
  C     -4.986633     1.770037     0.061537
  C     -6.433329     1.667275    -0.045338
  C     -6.755286     0.374387    -0.231738
  C     -5.544800    -0.419941    -0.248163
  C     -5.453213    -1.779601    -0.383044
  C     -4.272235    -2.612151    -0.314869
  C     -4.229800    -3.967559    -0.531799
  C     -2.964084    -4.576437    -0.408914
  C     -1.924809    -3.735220    -0.117321
  C     -0.555637    -4.100467     0.096952
  N      1.831019    -3.759760     0.285699
  N      4.588342    -0.449970     0.073169
  Se     2.549035     1.910535     0.039151
  N     -1.786263     3.644763     0.072305
  N     -4.510797     0.473651    -0.049288
  Se    -2.556881    -1.987254     0.137045
  H     -0.065069    -1.541970    -1.255592
  H      2.494892    -0.939145    -1.253189
  H      6.858938    -2.531785    -0.994906
  H      7.534966     0.071537    -1.219026
  H      5.144872     4.640574    -0.277197
  H      2.846969     5.679241    -0.072085
  H     -7.101804     2.503581     0.039639
  H     -7.745340    -0.041484    -0.334959
  H     -5.119231    -4.526661    -0.791177
  H     -2.809425    -5.637862    -0.548266
  H     -2.481378     0.833902     1.559185
  H      0.122308     1.426609     1.514601
  H      2.089424    -4.606010     0.773917
  N      4.717943    -4.063813     0.684858
  O      3.969852    -4.959727     1.086851
  O      5.929522    -4.154469     0.708218
  C      6.670555     2.586545    -0.479833
  N      7.650156     3.164791    -0.642738
  F      0.304420     5.361961     0.044070
  N     -4.721078     4.179804     0.146705
  O     -3.972006     5.088680    -0.187654
  O     -5.896670     4.344235     0.403887
  C     -6.682932    -2.474210    -0.605175
  N     -7.662089    -3.047600    -0.787746
  F     -0.378200    -5.357681     0.555919
  H     -2.027390     4.538387    -0.331330
  H      3.853944    -0.224345     0.725966
  H     -3.543519     0.295526    -0.273863
64
id_28_30_maxcontrast_3_NH_Se_CNOO_CCN_CH SCF Done: -6771.65748635 A.U.
  C      0.582260    -3.384307    -0.039092
  C      0.731566    -2.105969    -0.712688
  C      2.034756    -1.779148    -0.733645
  C      2.788198    -2.818909    -0.042312
  C      4.149300    -2.831059     0.175528
  C      5.016369    -1.705601    -0.132882
  C      6.280481    -1.628221    -0.683980
  C      6.617153    -0.270273    -0.799274
  C      5.557632     0.478006    -0.318462
  C      5.416518     1.917570    -0.287996
  C      4.279834     2.655491    -0.143257
  C      4.206715     4.097981    -0.162028
  C      2.985211     4.646447    -0.049084
  C      1.865490     3.747795     0.099006
  C      0.572951     4.110519     0.198613
  C     -0.562778     3.256103     0.422076
  C     -0.683330     2.018273     1.039665
  C     -2.042678     1.679917     1.055964
  C     -2.748569     2.709608     0.436414
  C     -4.178275     2.811024     0.207163
  C     -5.003573     1.725898     0.056807
  C     -6.447846     1.607063    -0.054575
  C     -6.755679     0.308141    -0.226363
  C     -5.537749    -0.473160    -0.228083
  C     -5.432437    -1.833779    -0.347377
  C     -4.246817    -2.657108    -0.272956
  C     -4.202568    -4.018082    -0.449778
  C     -2.935765    -4.620570    -0.311445
  C     -1.885647    -3.779429    -0.050979
  C     -0.514747    -4.151501     0.163803
  N      1.871040    -3.756801     0.323282
  N      4.584156    -0.411491     0.077814
  Se     2.517998     1.952479     0.051309
  N     -1.825863     3.649415     0.069742
  N     -4.514621     0.434809    -0.037162
  Se    -2.525033    -2.020095     0.137073
  H     -0.068980    -1.563612    -1.188208
  H      2.479997    -0.930321    -1.223382
  H      6.880408    -2.471558    -0.975871
  H      7.524990     0.137767    -1.214124
  H      5.109664     4.682031    -0.282047
  H      2.816038     5.715939    -0.067263
  H     -7.125486     2.437132     0.015926
  H     -7.740886    -0.118845    -0.330156
  H     -5.093152    -4.586773    -0.683619
  H     -2.787992    -5.687257    -0.424088
  H     -2.474793     0.825901     1.549599
  H      0.114458     1.460542     1.501363
  H      2.156519    -4.583417     0.829418
  N      4.763553    -4.022469     0.702813
  O      4.031247    -4.924372     1.121440
  O      5.975646    -4.101495     0.709055
  C      6.637248     2.640614    -0.487250
  N      7.612719     3.224853    -0.653746
  N     -4.764697     4.137170     0.113074
  O     -4.027767     5.054631    -0.230919
  O     -5.943432     4.292163     0.364225
  C     -6.657984    -2.539938    -0.558363
  N     -7.633509    -3.122725    -0.731034
  H     -2.093440     4.518115    -0.368286
  H      3.832282    -0.186411     0.710335
  H     -3.540879     0.261346    -0.234885
  H      0.362944     5.173218     0.107150
  H     -0.358945    -5.161985     0.530237
68
id_28_30_maxcontrast_3_NH_Se_CNOO_CCN_CNHH SCF Done: -6882.36943714 A.U.
  C      0.457288    -3.415980    -0.075412
  C      0.628124    -2.203967    -0.825398
  C      1.942678    -1.879597    -0.831182
  C      2.663328    -2.873660    -0.063573
  C      4.026292    -2.914339     0.207852
  C      4.929831    -1.830362    -0.144307
  C      6.209944    -1.811235    -0.660664
  C      6.591382    -0.468066    -0.817526
  C      5.542668     0.328433    -0.395377
  C      5.456971     1.771119    -0.371121
  C      4.349968     2.555857    -0.224266
  C      4.348931     3.995239    -0.153661
  C      3.156773     4.597937     0.010255
  C      1.992589     3.756955     0.101522
  C      0.704046     4.167429     0.216682
  C     -0.427869     3.290398     0.459982
  C     -0.561522     2.085977     1.133857
  C     -1.925224     1.756034     1.141254
  C     -2.613689     2.766668     0.472459
  C     -4.042253     2.897544     0.252781
  C     -4.896761     1.840695     0.103429
  C     -6.344730     1.775538    -0.011902
  C     -6.698063     0.493865    -0.211401
  C     -5.507124    -0.329655    -0.229535
  C     -5.453711    -1.684636    -0.413269
  C     -4.293501    -2.550502    -0.386631
  C     -4.266600    -3.856116    -0.806416
  C     -3.026352    -4.517642    -0.684035
  C     -1.997504    -3.768834    -0.183636
  C     -0.642826    -4.217723     0.080290
  N      1.734515    -3.777610     0.343745
  N      4.530406    -0.517905     0.000709
  Se     2.552090     1.934390    -0.088663
  N     -1.679542     3.677578     0.071651
  N     -4.451975     0.531856    -0.004750
  Se    -2.605177    -2.057475     0.283052
  H     -0.157517    -1.690198    -1.354884
  H      2.401824    -1.057968    -1.353352
  H      6.793721    -2.683771    -0.893860
  H      7.525666    -0.102240    -1.212739
  H      5.281604     4.539720    -0.218510
  H      3.078772     5.673873     0.101096
  H     -6.992224     2.628470     0.071090
  H     -7.696594     0.103818    -0.331476
  H     -5.143458    -4.335685    -1.221285
  H     -2.877837    -5.541194    -1.002676
  H     -2.373466     0.923408     1.657970
  H      0.229791     1.542593     1.622679
  H      2.025680    -4.515746     0.973275
  N      4.578408    -4.072522     0.820452
  O      3.805853    -4.939909     1.270911
  O      5.789439    -4.193598     0.883017
  C      6.706822     2.448519    -0.540441
  N      7.705028     3.000617    -0.683477
  N      0.332217     5.504731     0.037260
  H      1.063530     6.129324    -0.262165
  H     -0.231080     5.899594     0.778919
  N     -4.597405     4.242751     0.179546
  O     -3.855043     5.134227    -0.210965
  O     -5.755005     4.430245     0.497473
  C     -6.698359    -2.334465    -0.679499
  N     -7.689485    -2.873530    -0.900042
  N     -0.517029    -5.526667     0.458963
  H      0.389627    -5.961477     0.489728
  H     -1.257669    -5.968452     0.976213
  H     -1.898266     4.523559    -0.432902
  H      3.760897    -0.246607     0.592570
  H     -3.485225     0.322499    -0.207445
68
id_28_30_maxcontrast_3_NH_Se_CNOO_CCN_CNOO SCF Done: -7180.63479661 A.U.
  C     -0.321497    -3.594117     0.066078
  C     -0.513311    -2.418710     0.914412
  C     -1.818054    -2.114564     0.927255
  C     -2.525508    -3.079790     0.087653
  C     -3.874560    -3.122487    -0.117724
  C     -4.784440    -2.073840     0.304642
  C     -6.022240    -2.111038     0.915761
  C     -6.449287    -0.787931     1.095122
  C     -5.470240     0.050496     0.590700
  C     -5.479591     1.494446     0.525409
  C     -4.440792     2.346365     0.305921
  C     -4.560587     3.776425     0.179063
  C     -3.437397     4.475082    -0.049926
  C     -2.204586     3.720773    -0.130043
  C     -0.942731     4.170098    -0.333378
  C      0.249156     3.371573    -0.548337
  C      0.405188     2.121521    -1.127534
  C      1.772867     1.806341    -1.101447
  C      2.438285     2.873400    -0.505537
  C      3.865416     3.059678    -0.297781
  C      4.752061     2.047848    -0.067174
  C      6.197388     2.067250     0.118534
  C      6.602373     0.826219     0.431087
  C      5.454305    -0.057835     0.444992
  C      5.454712    -1.393662     0.721411
  C      4.336579    -2.317300     0.660818
  C      4.292863    -3.552471     1.246927
  C      3.111541    -4.300052     1.031117
  C      2.153934    -3.696422     0.276143
  C      0.868415    -4.221081    -0.163600
  N     -1.565677    -3.933173    -0.394040
  N     -4.448962    -0.746171     0.129870
  Se    -2.604508     1.867202     0.125233
  N      1.492905     3.792949    -0.164175
  N      4.368297     0.727757     0.101507
  Se     2.766162    -2.020849    -0.328852
  H      0.276073    -1.936462     1.466101
  H     -2.300807    -1.338716     1.497777
  H     -6.546116    -3.006293     1.199694
  H     -7.368570    -0.460995     1.554017
  H     -5.531195     4.247199     0.265552
  H     -3.430244     5.547296    -0.151746
  H      6.805083     2.945800     0.005456
  H      7.610925     0.499282     0.630319
  H      5.115441    -3.926377     1.842586
  H      2.974036    -5.294715     1.430740
  H      2.234008     0.945725    -1.556457
  H     -0.371694     1.530982    -1.583267
  H     -1.750610    -4.716189    -1.006489
  N     -4.462009    -4.288262    -0.772596
  O     -3.714045    -5.046957    -1.374442
  O     -5.658977    -4.450600    -0.675580
  C     -6.770544     2.084076     0.729927
  N     -7.803590     2.555299     0.903680
  N     -0.722103     5.636537    -0.382643
  O     -1.450135     6.359173     0.267961
  O      0.202994     6.029525    -1.066999
  N      4.381641     4.424154    -0.306668
  O      3.628223     5.310972     0.071064
  O      5.520895     4.625910    -0.674303
  C      6.701189    -1.957445     1.134541
  N      7.694352    -2.422098     1.479336
  N      0.885237    -5.494537    -0.880309
  O     -0.143327    -5.850646    -1.442444
  O      1.912612    -6.137837    -0.876105
  H      1.748914     4.718594     0.151250
  H     -3.740817    -0.443954    -0.521860
  H      3.407345     0.472245     0.278242
66
id_28_30_maxcontrast_3_NH_Se_CNOO_CCN_COH SCF Done: -6922.10873504 A.U.
  C      0.496439    -3.376169    -0.111318
  C      0.674506    -2.126146    -0.802360
  C      1.989900    -1.819543    -0.804483
  C      2.708534    -2.850791    -0.080325
  C      4.065143    -2.891592     0.194695
  C      4.968249    -1.793303    -0.109994
  C      6.252893    -1.754415    -0.613943
  C      6.626638    -0.405848    -0.737700
  C      5.569180     0.374758    -0.307998
  C      5.464063     1.816591    -0.285845
  C      4.341548     2.583277    -0.164427
  C      4.304651     4.024179    -0.147981
  C      3.093533     4.602299    -0.039525
  C      1.952210     3.731363     0.059885
  C      0.654422     4.110826     0.128595
  C     -0.480456     3.259268     0.391304
  C     -0.601070     2.031785     1.025884
  C     -1.963887     1.711480     1.059928
  C     -2.664137     2.749148     0.443932
  C     -4.097672     2.875763     0.254620
  C     -4.945129     1.810002     0.114690
  C     -6.394271     1.724742     0.033488
  C     -6.734772     0.437113    -0.154581
  C     -5.534106    -0.370555    -0.197491
  C     -5.463511    -1.728881    -0.357336
  C     -4.293605    -2.578676    -0.329905
  C     -4.273034    -3.920387    -0.623886
  C     -3.019709    -4.555706    -0.524699
  C     -1.968893    -3.750090    -0.178427
  C     -0.605802    -4.167029     0.020849
  N      1.773179    -3.775197     0.280028
  N      4.558655    -0.486001     0.062200
  Se     2.559070     1.921033    -0.025760
  N     -1.737495     3.668511     0.048714
  N     -4.486209     0.507906    -0.007347
  Se    -2.572021    -2.008511     0.169371
  H     -0.106904    -1.584669    -1.310078
  H      2.455343    -0.986088    -1.301538
  H      6.843130    -2.616918    -0.867095
  H      7.559785    -0.026010    -1.122170
  H      5.224594     4.589406    -0.216276
  H      2.987228     5.679572     0.010670
  H     -7.051225     2.568536     0.133224
  H     -7.730949     0.033289    -0.245362
  H     -5.170226    -4.447901    -0.919965
  H     -2.876733    -5.609933    -0.717466
  H     -2.401753     0.865107     1.561744
  H      0.197236     1.464806     1.474527
  H      2.041739    -4.512130     0.920783
  N      4.622133    -4.076784     0.768812
  O      3.849565    -4.950180     1.194566
  O      5.831499    -4.198513     0.816232
  C      6.704028     2.512214    -0.452547
  N      7.694242     3.078790    -0.593239
  O      0.269163     5.409975    -0.044926
  H      0.952007     5.900242    -0.511425
  N     -4.663267     4.216078     0.192208
  O     -3.927329     5.116390    -0.189288
  O     -5.823820     4.390347     0.506438
  C     -6.706224    -2.400717    -0.576721
  N     -7.696496    -2.955130    -0.758707
  O     -0.490522    -5.470529     0.380492
  H      0.381365    -5.803868     0.137209
  H     -1.974641     4.564040    -0.352249
  H      3.794674    -0.235507     0.670345
  H     -3.523922     0.315387    -0.242692
66
id_28_30_maxcontrast_3_NH_Se_CNOO_CF_CNHH SCF Done: -6896.41480420 A.U.
  C      0.933377    -3.373292    -0.122199
  C      0.948413    -2.153558    -0.880260
  C      2.208507    -1.660324    -0.883247
  C      3.049820    -2.546671    -0.105986
  C      4.401611    -2.397669     0.181764
  C      5.143638    -1.189998    -0.147521
  C      6.420797    -0.972988    -0.628045
  C      6.593580     0.413259    -0.786385
  C      5.420858     1.033027    -0.398700
  C      5.101304     2.429925    -0.400556
  C      3.926723     3.072045    -0.264951
  C      3.764950     4.504637    -0.225308
  C      2.516128     4.968709    -0.046064
  C      1.452742     3.999544     0.083281
  C      0.128909     4.254283     0.211639
  C     -0.887688     3.249026     0.470872
  C     -0.868043     2.040240     1.147058
  C     -2.181887     1.541841     1.158999
  C     -2.993694     2.456093     0.491027
  C     -4.427819     2.394353     0.252071
  C     -5.111360     1.213454     0.085596
  C     -6.526459     0.921339    -0.075533
  C     -6.669320    -0.399500    -0.297730
  C     -5.368755    -1.021576    -0.274452
  C     -5.100811    -2.336409    -0.445321
  C     -3.872450    -3.065030    -0.390069
  C     -3.717913    -4.376100    -0.766484
  C     -2.411028    -4.891310    -0.645485
  C     -1.462908    -4.013160    -0.192906
  C     -0.062217    -4.297221     0.055670
  N      2.246965    -3.566634     0.297262
  N      4.543246     0.043140    -0.019983
  Se     2.210715     2.242978    -0.086847
  N     -2.179945     3.473778     0.084534
  N     -4.462471    -0.001841    -0.001281
  Se    -2.244568    -2.360483     0.228244
  H      0.105383    -1.747648    -1.414820
  H      2.555766    -0.786160    -1.406452
  H      7.139109    -1.745538    -0.837148
  H      7.467135     0.922134    -1.158891
  H      4.630251     5.145551    -0.320713
  H      2.312988     6.029441     0.028481
  H     -7.299604     1.663556    -0.013139
  H     -7.589255    -0.939336    -0.453181
  H     -4.547770    -4.953885    -1.147925
  H     -2.152273    -5.902483    -0.931290
  H     -2.520477     0.659743     1.677247
  H     -0.013182     1.600581     1.633220
  H      2.627643    -4.253902     0.936241
  N      5.101858    -3.465251     0.805583
  O      4.453263    -4.433554     1.245517
  O      6.317143    -3.413429     0.886446
  F      6.200302     3.204108    -0.586151
  N     -0.406840     5.541432     0.024603
  H      0.245625     6.234406    -0.305944
  H     -0.957332     5.885526     0.801215
  N     -5.162345     3.635613     0.164634
  O     -4.527419     4.653858    -0.091321
  O     -6.369226     3.637877     0.337095
  F     -6.168216    -3.115021    -0.740434
  N      0.220656    -5.581005     0.446105
  H      1.176678    -5.892212     0.486520
  H     -0.441702    -6.077069     1.018385
  H     -2.507753     4.299867    -0.392588
  H      3.710472     0.197914     0.527043
  H     -3.471468    -0.041550    -0.191251
66
id_28_30_maxcontrast_3_NH_Se_CNOO_CH_CNHH SCF Done: -6697.92393353 A.U.
  C      1.505019    -3.156910    -0.167959
  C      1.312972    -1.950020    -0.920666
  C      2.471417    -1.249250    -0.919829
  C      3.449966    -1.981954    -0.144458
  C      4.757350    -1.606666     0.148906
  C      5.283258    -0.287402    -0.165386
  C      6.514961     0.150798    -0.614142
  C      6.444578     1.546423    -0.762147
  C      5.171606     1.959537    -0.405614
  C      4.629540     3.286059    -0.410034
  C      3.352306     3.700149    -0.277857
  C      2.928038     5.079947    -0.255843
  C      1.617083     5.324980    -0.087642
  C      0.739510     4.185978     0.051419
  C     -0.609517     4.210703     0.170749
  C     -1.440727     3.049828     0.439886
  C     -1.219225     1.870160     1.131698
  C     -2.428805     1.155714     1.146066
  C     -3.380448     1.909509     0.462991
  C     -4.780727     1.599375     0.217984
  C     -5.250845     0.319895     0.052409
  C     -6.597382    -0.208403    -0.110170
  C     -6.507643    -1.534245    -0.319295
  C     -5.117908    -1.935478    -0.290523
  C     -4.643800    -3.192160    -0.465486
  C     -3.300933    -3.684027    -0.415312
  C     -2.910713    -4.952363    -0.775003
  C     -1.534075    -5.233107    -0.666291
  C     -0.747340    -4.198342    -0.233513
  C      0.681068    -4.237937     0.007484
  N      2.831885    -3.125454     0.252854
  N      4.475900     0.823692    -0.053440
  Se     1.798379     2.592499    -0.089230
  N     -2.750397     3.046674     0.046745
  N     -4.408215    -0.769501    -0.029696
  Se    -1.805304    -2.702920     0.170861
  H      0.413080    -1.691284    -1.454064
  H      2.665167    -0.326382    -1.438692
  H      7.360946    -0.484429    -0.806667
  H      7.230085     2.197480    -1.113325
  H      3.665304     5.867267    -0.357142
  H      1.231792     6.335118    -0.029468
  H     -7.484849     0.393358    -0.056231
  H     -7.325434    -2.221773    -0.473255
  H     -3.625707    -5.677799    -1.142472
  H     -1.106490    -6.188064    -0.943081
  H     -2.613784     0.233171     1.671671
  H     -0.303491     1.587103     1.623223
  H      3.323772    -3.739919     0.890055
  N      5.625465    -2.545085     0.767151
  O      5.149800    -3.613704     1.198406
  O      6.815279    -2.290671     0.853565
  N     -1.358062     5.384035    -0.036169
  H     -0.831486     6.175334    -0.370360
  H     -1.965401     5.636590     0.733209
  N     -5.718164     2.697264     0.124603
  O     -5.268328     3.804203    -0.152452
  O     -6.905527     2.496533     0.313190
  N      1.183818    -5.455664     0.391718
  H      2.179810    -5.593326     0.430779
  H      0.621774    -6.054769     0.972673
  H     -3.210017     3.797563    -0.445343
  H      3.614830     0.825908     0.470348
  H     -3.417953    -0.647993    -0.181702
  H     -5.393913    -3.943469    -0.686644
  H      5.370520     4.067272    -0.551545
70
id_28_30_maxcontrast_3_NH_Se_CNOO_CNHH_CNHH SCF Done: -6808.61425632 A.U.
  C      0.834484    -3.410871    -0.083592
  C      0.906185    -2.325332    -1.028596
  C      2.176405    -1.869170    -1.073188
  C      2.976755    -2.656996    -0.155841
  C      4.318378    -2.482468     0.123647
  C      5.053354    -1.324880    -0.374016
  C      6.163161    -1.194750    -1.177569
  C      6.383893     0.181340    -1.382884
  C      5.403739     0.879561    -0.696361
  C      5.208646     2.311518    -0.561952
  C      4.046053     2.924285    -0.220763
  C      3.916533     4.329424     0.080104
  C      2.688037     4.792114     0.370656
  C      1.601691     3.842342     0.355941
  C      0.295608     4.144939     0.547174
  C     -0.773810     3.169905     0.708471
  C     -0.841265     1.955243     1.365105
  C     -2.181855     1.520846     1.321940
  C     -2.919869     2.473349     0.626887
  C     -4.330644     2.489935     0.257927
  C     -5.059048     1.345430    -0.020667
  C     -6.419776     1.173913    -0.493273
  C     -6.624638    -0.137932    -0.730111
  C     -5.436114    -0.879899    -0.403453
  C     -5.254334    -2.232606    -0.484096
  C     -4.016096    -2.950300    -0.244039
  C     -3.932425    -4.295483     0.006634
  C     -2.630765    -4.815081     0.172096
  C     -1.606311    -3.913220     0.064375
  C     -0.206766    -4.198938     0.317751
  N      2.140123    -3.585793     0.374654
  N      4.603473    -0.055616    -0.094392
  Se     2.302511     2.113385    -0.091954
  N     -2.039657     3.454832     0.269801
  N     -4.524920     0.086584     0.033335
  Se    -2.291814    -2.201706    -0.294987
  H      0.090394    -1.976419    -1.639965
  H      2.564070    -1.076312    -1.691015
  H      6.739937    -2.013057    -1.575481
  H      7.151874     0.618078    -2.001548
  H      4.802089     4.949928     0.117234
  H      2.498053     5.817074     0.660654
  H     -7.109264     1.982807    -0.641352
  H     -7.530984    -0.560198    -1.135456
  H     -4.818897    -4.906963     0.101187
  H     -2.442426    -5.862812     0.363114
  H     -2.572975     0.658176     1.838073
  H     -0.024349     1.473728     1.877245
  H      2.486953    -4.171149     1.123339
  N      5.002619    -3.424554     0.941271
  O      4.341680    -4.322315     1.494630
  O      6.210438    -3.333106     1.066892
  N      6.353212     3.097652    -0.776493
  H      7.206562     2.573200    -0.881374
  H      6.256400     3.824576    -1.468699
  N     -0.091622     5.491333     0.620391
  H      0.205007     6.101285    -0.123643
  H     -1.014406     5.683880     0.972354
  N     -4.977202     3.757648     0.086900
  O     -4.270290     4.756323    -0.068994
  O     -6.197913     3.826302     0.096783
  N     -6.339761    -3.068486    -0.743157
  H     -7.237349    -2.619935    -0.824609
  H     -6.183241    -3.764244    -1.458387
  N      0.026430    -5.370990     1.014447
  H      0.976477    -5.691132     1.102689
  H     -0.563626    -5.570703     1.806620
  H     -2.341299     4.283794    -0.218003
  H      3.898358     0.155236     0.596355
  H     -3.576480    -0.079119     0.325046
70
id_28_30_maxcontrast_3_NH_Se_CNOO_CNOO_CNHH SCF Done: -7106.89719986 A.U.
  C     -0.043799    -3.366129    -0.047402
  C     -0.338415    -2.168920     0.689913
  C     -1.679996    -1.994236     0.714568
  C     -2.296124    -3.073290    -0.030268
  C     -3.650586    -3.274109    -0.259726
  C     -4.665760    -2.323249     0.173945
  C     -5.844942    -2.482045     0.867816
  C     -6.413752    -1.210959     1.058249
  C     -5.578640    -0.276791     0.469757
  C     -5.677056     1.160702     0.345207
  C     -4.691981     2.070967     0.144815
  C     -4.819690     3.503312    -0.013214
  C     -3.679685     4.203555    -0.147168
  C     -2.438207     3.477045    -0.148557
  C     -1.193058     4.005750    -0.248460
  C      0.025873     3.236438    -0.433137
  C      0.292404     2.027455    -1.057547
  C      1.684054     1.848184    -1.052529
  C      2.255428     2.952924    -0.424601
  C      3.660497     3.261397    -0.239168
  C      4.650388     2.332092    -0.095684
  C      6.095707     2.469795    -0.050227
  C      6.639207     1.259710     0.155089
  C      5.575481     0.272272     0.255811
  C      5.663454    -1.078987     0.426133
  C      4.603748    -2.061186     0.401833
  C      4.633773    -3.320104     0.943400
  C      3.462060    -4.090666     0.786640
  C      2.428114    -3.478225     0.138835
  C      1.129593    -4.058920    -0.168340
  N     -1.278996    -3.866913    -0.453534
  N     -4.508135    -0.974570    -0.054483
  Se    -2.830282     1.621393     0.105108
  N      1.225945     3.771257    -0.057943
  N      4.399626     0.977441     0.063122
  Se     2.939460    -1.774987    -0.442516
  H      0.394689    -1.562003     1.195854
  H     -2.222694    -1.222287     1.232378
  H     -6.242588    -3.423980     1.203762
  H     -7.317793    -0.982434     1.593270
  H     -5.793835     3.965502    -0.039050
  H     -3.699845     5.277021    -0.287008
  H      6.615947     3.399382    -0.187705
  H      7.686202     1.030257     0.235404
  H      5.503768    -3.703944     1.455106
  H      3.365960    -5.090742     1.189090
  H      2.222407     1.052956    -1.540099
  H     -0.432612     1.382579    -1.525356
  H     -1.498489    -4.644223    -1.064781
  N     -4.084686    -4.482496    -0.868574
  O     -3.229689    -5.255408    -1.342531
  O     -5.275806    -4.736350    -0.907393
  N     -7.049510     1.690697     0.482787
  O     -7.702115     1.305185     1.431047
  O     -7.447369     2.482905    -0.349953
  N     -0.958321     5.380242    -0.125061
  H     -1.754691     5.941540     0.130569
  H     -0.419742     5.795710    -0.873834
  N      4.042268     4.671118    -0.217611
  O      3.220257     5.464761     0.219774
  O      5.138437     5.000422    -0.622743
  N      7.019458    -1.617574     0.647742
  O      7.799384    -0.955843     1.307841
  O      7.280065    -2.699413     0.161509
  N      1.146829    -5.377523    -0.528251
  H      0.291364    -5.903601    -0.586082
  H      1.958469    -5.760245    -0.981736
  H      1.348167     4.651256     0.420507
  H     -3.876681    -0.609447    -0.750641
  H      3.484714     0.634374     0.318562
68
id_28_30_maxcontrast_3_NH_Se_CNOO_COH_CNHH SCF Done: -6848.36198015 A.U.
  C      0.785534    -3.336675    -0.042710
  C      0.830346    -2.106951    -0.786737
  C      2.106466    -1.660626    -0.810445
  C      2.931487    -2.587228    -0.061756
  C      4.295225    -2.497683     0.181205
  C      5.083035    -1.330788    -0.189967
  C      6.328534    -1.191637    -0.771696
  C      6.571731     0.181689    -0.944749
  C      5.474601     0.872010    -0.464856
  C      5.259222     2.295422    -0.420042
  C      4.092949     2.955923    -0.217509
  C      3.951739     4.377868    -0.017562
  C      2.708942     4.857456     0.175611
  C      1.625242     3.907210     0.165787
  C      0.308722     4.207628     0.291306
  C     -0.747163     3.224074     0.457497
  C     -0.771709     1.980124     1.065727
  C     -2.099006     1.518801     1.042864
  C     -2.880654     2.488863     0.419314
  C     -4.316727     2.502578     0.188800
  C     -5.067814     1.348087     0.055277
  C     -6.496924     1.127703    -0.014482
  C     -6.715402    -0.189447    -0.220801
  C     -5.456042    -0.877862    -0.283468
  C     -5.251974    -2.212889    -0.475149
  C     -4.013949    -2.941342    -0.404273
  C     -3.855288    -4.238748    -0.824575
  C     -2.561671    -4.776244    -0.672781
  C     -1.622849    -3.926174    -0.151619
  C     -0.231088    -4.238571     0.118210
  N      2.097885    -3.577221     0.355464
  N      4.573662    -0.064723    -0.013515
  Se     2.343915     2.160285    -0.153877
  N     -2.031945     3.501133     0.069795
  N     -4.487689     0.106283    -0.066369
  Se    -2.402128    -2.284872     0.306278
  H     -0.008893    -1.662192    -1.295624
  H      2.475682    -0.792938    -1.329273
  H      6.978686    -2.006785    -1.036409
  H      7.442472     0.641867    -1.380768
  H      4.820783     5.022885     0.039091
  H      2.505878     5.899104     0.384757
  H     -7.229404     1.902243     0.106991
  H     -7.687984    -0.656855    -0.268313
  H     -4.677312    -4.787580    -1.260712
  H     -2.301288    -5.778090    -0.988024
  H     -2.464887     0.625158     1.519684
  H      0.067082     1.492343     1.533843
  H      2.467611    -4.288159     0.974163
  N      4.968810    -3.598202     0.779910
  O      4.292918    -4.537841     1.240305
  O      6.186773    -3.600695     0.819524
  O      6.433784     2.978619    -0.602016
  H      6.239167     3.852459    -0.950070
  N     -0.085597     5.554727     0.288664
  H      0.191947     6.118380    -0.498160
  H     -1.002329     5.765935     0.646014
  N     -4.985093     3.769342     0.088016
  O     -4.298785     4.768309    -0.134883
  O     -6.198937     3.832126     0.207741
  O     -6.302715    -3.027059    -0.778964
  H     -7.037175    -2.507444    -1.116495
  N      0.018575    -5.538398     0.486103
  H      0.969132    -5.863847     0.542458
  H     -0.653552    -6.017588     1.061833
  H     -2.365500     4.342204    -0.373866
  H      3.786156     0.142759     0.581982
  H     -3.514691     0.018415    -0.323391
66
id_28_30_maxcontrast_3_NH_Se_COH_CCN_CNHH SCF Done: -6623.80883117 A.U.
  C     -0.531340    -3.461733    -0.037429
  C     -0.096919    -2.262751    -0.719730
  C      1.250587    -2.222667    -0.737693
  C      1.760840    -3.388834    -0.050742
  C      3.037302    -3.765289     0.210080
  C      4.208247    -2.960038    -0.016344
  C      5.509246    -3.339479    -0.305759
  C      6.280690    -2.170118    -0.421582
  C      5.451106    -1.084190    -0.195997
  C      5.776313     0.323496    -0.215698
  C      4.925207     1.393286    -0.166336
  C      5.314991     2.779134    -0.127431
  C      4.326858     3.689642    -0.011967
  C      2.977869     3.199716     0.063838
  C      1.836384     3.929810     0.169708
  C      0.529006     3.363427     0.430411
  C      0.127419     2.226551     1.113684
  C     -1.274296     2.178801     1.084635
  C     -1.721607     3.291734     0.385302
  C     -3.051449     3.756572     0.081020
  C     -4.144505     2.968427    -0.035525
  C     -5.525544     3.357652    -0.183970
  C     -6.280516     2.243443    -0.258773
  C     -5.415033     1.082353    -0.186301
  C     -5.784362    -0.238723    -0.264811
  C     -4.922326    -1.400167    -0.192939
  C     -5.256895    -2.685257    -0.530327
  C     -4.224958    -3.647533    -0.435240
  C     -2.998349    -3.185508    -0.043430
  C     -1.789322    -3.958158     0.145912
  N      0.644096    -4.146725     0.287549
  N      4.189412    -1.587086     0.042149
  Se     3.025007     1.294857    -0.112778
  N     -0.611925     4.010864     0.019941
  N     -4.137499     1.570268    -0.015101
  Se    -3.125359    -1.356598     0.384547
  H     -0.759420    -1.563344    -1.201711
  H      1.860106    -1.487627    -1.237445
  H      5.840697    -4.350472    -0.483016
  H      7.327500    -2.105994    -0.672285
  H      6.362198     3.048272    -0.168838
  H      4.543560     4.748136     0.060482
  H     -5.858852     4.382490    -0.203086
  H     -7.353051     2.180977    -0.355028
  H     -6.249992    -2.933322    -0.882667
  H     -4.366786    -4.687339    -0.698010
  H     -1.900341     1.453556     1.577432
  H      0.777244     1.539095     1.628532
  H      0.701515    -4.847508     1.007765
  O      3.224305    -5.036302     0.710880
  H      4.030785    -5.039070     1.235861
  C      7.174540     0.614930    -0.298677
  N      8.296969     0.854746    -0.368491
  N      1.815836     5.316227    -0.040443
  H      2.685325     5.717325    -0.355820
  H      1.405921     5.850836     0.714574
  O     -3.201175     5.104244    -0.168311
  H     -2.808033     5.598226     0.559491
  C     -7.168916    -0.498926    -0.483026
  N     -8.284050    -0.720641    -0.661574
  N     -1.993295    -5.307294     0.458322
  H     -1.190406    -5.910708     0.381924
  H     -2.581496    -5.503837     1.254509
  H     -0.611068     4.790544    -0.620006
  H      3.444580    -1.080544     0.494100
  H     -3.311483     1.045821    -0.263079
66
id_28_30_maxcontrast_3_NH_Se_COH_CCN_CNOO SCF Done: -6922.10304508 A.U.
  C     -1.135805    -3.405938    -0.053423
  C     -0.572809    -2.309741    -0.819777
  C      0.771004    -2.442435    -0.838477
  C      1.124064    -3.635953    -0.114671
  C      2.328351    -4.259273     0.015045
  C      3.599482    -3.641214    -0.243361
  C      4.795622    -4.219332    -0.628877
  C      5.738948    -3.192737    -0.753357
  C      5.115127    -1.995404    -0.428815
  C      5.695829    -0.674122    -0.382299
  C      5.072272     0.529284    -0.228814
  C      5.738915     1.800755    -0.117514
  C      4.975079     2.883815     0.112552
  C      3.549386     2.666904     0.197404
  C      2.543935     3.563731     0.361554
  C      1.136971     3.255019     0.526627
  C      0.555474     2.165879     1.165468
  C     -0.836537     2.314436     1.091200
  C     -1.093774     3.496465     0.408540
  C     -2.322039     4.183681     0.089183
  C     -3.527181     3.597566    -0.080947
  C     -4.805258     4.234615    -0.298422
  C     -5.740538     3.279270    -0.453986
  C     -5.102789     1.978282    -0.361938
  C     -5.692949     0.751071    -0.518337
  C     -5.046616    -0.546155    -0.424754
  C     -5.510751    -1.720251    -0.947662
  C     -4.683677    -2.857421    -0.767814
  C     -3.514775    -2.656625    -0.102976
  C     -2.470893    -3.611205     0.245198
  N     -0.082464    -4.186822     0.315464
  N      3.804016    -2.285814    -0.136610
  Se     3.194657     0.811912    -0.095342
  N      0.112493     4.048543     0.082121
  N     -3.773921     2.221865    -0.090759
  Se    -3.424029    -0.860994     0.481072
  H     -1.157317    -1.554427    -1.316116
  H      1.467362    -1.822895    -1.380523
  H      4.941690    -5.269373    -0.820004
  H      6.768807    -3.290217    -1.057231
  H      6.815963     1.857573    -0.207851
  H      5.386504     3.872194     0.237242
  H     -4.943652     5.303398    -0.310781
  H     -6.797746     3.412533    -0.621286
  H     -6.445787    -1.764440    -1.491162
  H     -4.958461    -3.834987    -1.138258
  H     -1.573059     1.676907     1.551370
  H      1.082429     1.391103     1.696657
  H     -0.246805    -4.933364     0.980709
  O      2.427067    -5.546308     0.422141
  H      1.607641    -6.017317     0.230885
  C      7.123418    -0.652270    -0.511475
  N      8.266611    -0.634742    -0.622727
  N      2.890894     4.997449     0.365649
  O      3.907520     5.358442     0.916194
  O      2.117186     5.752946    -0.202971
  O     -2.232867     5.538755    -0.136378
  H     -1.776809     5.954375     0.604153
  C     -7.074676     0.743580    -0.866871
  N     -8.188191     0.728837    -1.156914
  N     -2.859815    -4.817266     0.911749
  O     -1.969826    -5.567507     1.346508
  O     -4.042313    -5.076301     1.028237
  H      0.253315     4.894032    -0.450210
  H      3.182310    -1.685111     0.382669
  H     -3.046122     1.548552    -0.279951
70
id_28_30_maxcontrast_3_O_NH_CCHHH_CCN_CNHH SCF Done: -1899.13437642 A.U.
  C     -1.043031    -2.953266     0.165918
  C     -0.583922    -1.829278    -0.593201
  C      0.764659    -1.836243    -0.582026
  C      1.209706    -2.984538     0.173354
  C      2.431566    -3.517975     0.391828
  C      3.657718    -2.857198    -0.016951
  C      4.824794    -3.417990    -0.493442
  C      5.752993    -2.384315    -0.715349
  C      5.155937    -1.193754    -0.354435
  C      5.746987     0.123051    -0.303984
  C      5.114527     1.324982    -0.115073
  C      5.739881     2.611542     0.059898
  C      4.777060     3.550312     0.174341
  C      3.490392     2.919591     0.085136
  C      2.277733     3.540285     0.114847
  C      1.022095     2.848032     0.239636
  C      0.636054     1.582246     0.589734
  C     -0.777946     1.574152     0.606391
  C     -1.197828     2.837540     0.274929
  C     -2.462152     3.520298     0.199051
  C     -3.651426     2.866782     0.142861
  C     -4.985817     3.425064     0.193362
  C     -5.888654     2.436343     0.065260
  C     -5.187740     1.182721    -0.085658
  C     -5.749571    -0.046687    -0.291873
  C     -5.085569    -1.328880    -0.360816
  C     -5.606334    -2.535176    -0.784767
  C     -4.625095    -3.523270    -0.587304
  C     -3.509743    -2.911749    -0.057607
  C     -2.259698    -3.524906     0.345116
  O      0.074432    -3.623671     0.637642
  N      3.860005    -1.487646     0.033894
  N      3.738632     1.534744    -0.028418
  O     -0.093461     3.609420     0.044634
  N     -3.831911     1.474231     0.032337
  N     -3.786539    -1.562713     0.052045
  H     -1.224297    -1.151076    -1.133925
  H      1.421273    -1.169812    -1.115873
  H      4.976561    -4.466183    -0.694147
  H      6.756631    -2.480643    -1.097513
  H      6.807569     2.753490     0.115079
  H      4.921002     4.601961     0.366739
  H     -5.208410     4.468369     0.343627
  H     -6.963828     2.521392     0.078378
  H     -6.591758    -2.669682    -1.201127
  H     -4.690459    -4.568460    -0.842529
  H     -1.399616     0.749254     0.905895
  H      1.281008     0.766436     0.863213
  H      3.117922     0.959826    -0.579423
  C      2.577267    -4.872182     1.030319
  H      1.608230    -5.302540     1.270627
  H      3.095674    -5.561573     0.358105
  H      3.170116    -4.812190     1.946446
  C      7.163315     0.169202    -0.454515
  N      8.306260     0.207844    -0.582651
  N      2.218572     4.937691     0.085496
  H      2.808975     5.373334    -0.605821
  H      1.280423     5.304475     0.062783
  C     -2.395114     5.024554     0.187799
  H     -1.877450     5.398953     1.074142
  H     -1.836775     5.375925    -0.682865
  H     -3.381679     5.478026     0.151872
  C     -7.165844    -0.080024    -0.459404
  N     -8.306983    -0.108003    -0.600413
  N     -2.364435    -4.817861     0.834846
  H     -1.496341    -5.223436     1.148949
  H     -3.144767    -4.988459     1.450406
  H     -3.292952    -0.960247     0.691374
  H      3.326513    -0.890001     0.645148
  H     -3.149753     0.923262    -0.467956
70
id_28_30_maxcontrast_3_O_NH_CCN_CCHHH_CNHH SCF Done: -1899.13175588 A.U.
  C     -0.942576    -2.915506     0.100112
  C     -0.550307    -1.869432    -0.782703
  C      0.801526    -1.804757    -0.786641
  C      1.289461    -2.834561     0.089144
  C      2.551099    -3.253645     0.388258
  C      3.763786    -2.597483    -0.091379
  C      4.895881    -3.156434    -0.636930
  C      5.798436    -2.112799    -0.916958
  C      5.214590    -0.918377    -0.531583
  C      5.801970     0.402040    -0.511794
  C      5.122470     1.548103    -0.248075
  C      5.653739     2.877083    -0.024084
  C      4.641437     3.735622     0.200279
  C      3.393074     3.021549     0.119853
  C      2.151464     3.570457     0.197851
  C      0.939251     2.798613     0.269862
  C      0.625181     1.486286     0.505110
  C     -0.790192     1.398132     0.528791
  C     -1.270468     2.659662     0.312248
  C     -2.579168     3.263079     0.281108
  C     -3.763455     2.587729     0.165172
  C     -5.091857     3.148717     0.215084
  C     -5.982870     2.167937    -0.016676
  C     -5.284690     0.914221    -0.211882
  C     -5.809143    -0.311472    -0.465860
  C     -5.056336    -1.545650    -0.488763
  C     -5.488497    -2.799096    -0.891325
  C     -4.463030    -3.723987    -0.631199
  C     -3.405478    -3.029946    -0.085288
  C     -2.121265    -3.545287     0.354885
  O      0.213304    -3.475394     0.624488
  N      3.950811    -1.231413    -0.057388
  N      3.718443     1.666085    -0.078955
  O     -0.220655     3.508751     0.143785
  N     -3.913828     1.221627    -0.030755
  N     -3.761656    -1.701118    -0.025938
  H     -1.228745    -1.280308    -1.378810
  H      1.427612    -1.158143    -1.377673
  H      5.036658    -4.208363    -0.828154
  H      6.775639    -2.218422    -1.358368
  H      6.703869     3.116249     0.013349
  H      4.707982     4.782564     0.448721
  H     -5.294397     4.188396     0.418550
  H     -7.054402     2.279310    -0.019082
  H     -6.442751    -3.018258    -1.340578
  H     -4.459914    -4.777459    -0.860549
  H     -1.365329     0.516911     0.752695
  H      1.316997     0.687356     0.700559
  H      3.128348     1.130697    -0.701020
  C      2.695549    -4.444928     1.151820
  N      2.810980    -5.415956     1.759192
  C      7.282620     0.439683    -0.787170
  H      7.500352     0.011253    -1.769301
  H      7.677615     1.452122    -0.785810
  H      7.835791    -0.146777    -0.049160
  N      2.039844     4.980228     0.240916
  H      2.320226     5.429387    -0.620282
  H      1.111213     5.287707     0.492539
  C     -2.640393     4.682845     0.387830
  N     -2.702992     5.828309     0.471384
  C     -7.281508    -0.466139    -0.743516
  H     -7.809390     0.482798    -0.723356
  H     -7.438445    -0.901085    -1.733843
  H     -7.748356    -1.134607    -0.016560
  N     -2.135817    -4.769943     0.966258
  H     -1.251466    -5.132286     1.289320
  H     -2.944800    -5.009967     1.514804
  H     -3.314470    -1.040808     0.591180
  H      3.437128    -0.614831     0.553570
  H     -3.210463     0.731403    -0.565419
68
id_28_30_maxcontrast_3_O_NH_CCN_CCN_CCHHH SCF Done: -1972.87625146 A.U.
  C     -1.050166    -3.040813     0.126204
  C     -0.655788    -1.886578    -0.641868
  C      0.689312    -1.820774    -0.647855
  C      1.182422    -2.938319     0.116106
  C      2.441596    -3.399304     0.336792
  C      3.662124    -2.728195    -0.085338
  C      4.802873    -3.280990    -0.618269
  C      5.720030    -2.239880    -0.850915
  C      5.135121    -1.059206    -0.442851
  C      5.727627     0.258777    -0.397523
  C      5.105618     1.454389    -0.172475
  C      5.740162     2.744768    -0.029944
  C      4.788435     3.680039     0.133134
  C      3.485140     3.048677     0.112292
  C      2.265329     3.635631     0.207802
  C      1.044529     2.876947     0.299480
  C      0.706595     1.581061     0.596628
  C     -0.708092     1.512923     0.613467
  C     -1.164507     2.770218     0.324088
  C     -2.464137     3.388598     0.251213
  C     -3.654072     2.724971     0.147906
  C     -4.979657     3.298506     0.170978
  C     -5.878734     2.313681    -0.009269
  C     -5.175925     1.059599    -0.153195
  C     -5.724982    -0.170852    -0.370745
  C     -5.061738    -1.451199    -0.415256
  C     -5.587392    -2.662777    -0.819408
  C     -4.615954    -3.651191    -0.594811
  C     -3.493315    -3.039776    -0.074596
  C     -2.239821    -3.643070     0.337038
  O      0.110832    -3.628591     0.591639
  N      3.854178    -1.359118    -0.009177
  N      3.738537     1.668277    -0.016871
  O     -0.104016     3.591896     0.127095
  N     -3.819105     1.352805     0.002268
  N     -3.762824    -1.684092     0.002386
  H     -1.338910    -1.252369    -1.182664
  H      1.311703    -1.125573    -1.186146
  H      4.940378    -4.328180    -0.835435
  H      6.708185    -2.326552    -1.273268
  H      6.809019     2.889127    -0.043750
  H      4.955208     4.732943     0.288404
  H     -5.173194     4.348646     0.322794
  H     -6.953640     2.401366    -0.032724
  H     -6.571739    -2.801363    -1.237109
  H     -4.706563    -4.700161    -0.824861
  H     -1.298736     0.657168     0.890196
  H      1.381144     0.786404     0.860311
  H      3.080444     1.089544    -0.517821
  C      2.588119    -4.674117     0.958487
  N      2.720897    -5.706385     1.446903
  C      7.138576     0.303687    -0.606299
  N      8.274357     0.339341    -0.782390
  C      2.106915     5.132696     0.228105
  H      1.491445     5.464486    -0.610280
  H      1.597598     5.458684     1.137497
  H      3.062727     5.645320     0.165592
  C     -2.508699     4.813174     0.304493
  N     -2.562486     5.960593     0.346370
  C     -7.138593    -0.209034    -0.576049
  N     -8.274304    -0.243917    -0.748218
  C     -2.309392    -5.002683     0.971934
  H     -2.827776    -5.702107     0.311250
  H     -1.317803    -5.396915     1.178101
  H     -2.876325    -4.963470     1.904952
  H     -3.285736    -1.087757     0.660614
  H      3.362441    -0.784903     0.658112
  H     -3.106515     0.799167    -0.449415
64
id_28_30_maxcontrast_3_O_NH_CCN_CCN_CCN SCF Done: -2078.70678967 A.U.
  C     -1.110733    -2.994698     0.054501
  C     -0.674162    -1.815381    -0.641423
  C      0.674158    -1.815381    -0.641423
  C      1.110730    -2.994698     0.054500
  C      2.345163    -3.529397     0.246973
  C      3.594252    -2.886117    -0.112413
  C      4.742432    -3.469568    -0.601041
  C      5.689747    -2.453428    -0.800511
  C      5.118944    -1.256403    -0.414328
  C      5.743026     0.043138    -0.367165
  C      5.155585     1.257340    -0.159755
  C      5.819887     2.533912    -0.026633
  C      4.890992     3.492904     0.137954
  C      3.583211     2.878507     0.119798
  C      2.374595     3.507670     0.219617
  C      1.101092     2.840770     0.319818
  C      0.708654     1.573658     0.656934
  C     -0.708651     1.573661     0.656941
  C     -1.101089     2.840770     0.319816
  C     -2.374591     3.507671     0.219612
  C     -3.583208     2.878509     0.119794
  C     -4.890989     3.492907     0.137948
  C     -5.819885     2.533916    -0.026637
  C     -5.155584     1.257343    -0.159757
  C     -5.743027     0.043141    -0.367165
  C     -5.118946    -1.256401    -0.414325
  C     -5.689751    -2.453426    -0.800505
  C     -4.742436    -3.469567    -0.601036
  C     -3.594255    -2.886116    -0.112409
  C     -2.345166    -3.529396     0.246976
  O     -0.000001    -3.664779     0.481789
  N      3.814184    -1.521458    -0.029007
  N      3.790201     1.509668    -0.010441
  O      0.000002     3.604331     0.104770
  N     -3.790199     1.509670    -0.010443
  N     -3.814187    -1.521457    -0.029003
  H     -1.328178    -1.120538    -1.140937
  H      1.328174    -1.120538    -1.140938
  H      4.861683    -4.520010    -0.812946
  H      6.688543    -2.565012    -1.190880
  H      6.891772     2.653853    -0.046667
  H      5.051317     4.550183     0.278539
  H     -5.051312     4.550187     0.278531
  H     -6.891769     2.653858    -0.046672
  H     -6.688547    -2.565010    -1.190872
  H     -4.861688    -4.520008    -0.812940
  H     -1.345529     0.763086     0.964922
  H      1.345531     0.763081     0.964909
  H      3.098920     0.933035    -0.466226
  C      2.444253    -4.850729     0.776097
  N      2.565053    -5.916341     1.187691
  C      7.158707     0.046042    -0.562870
  N      8.295853     0.044329    -0.727486
  C      2.380079     4.933686     0.249859
  N      2.423435     6.081616     0.272442
  C     -2.380075     4.933686     0.249850
  N     -2.423429     6.081617     0.272428
  C     -7.158707     0.046046    -0.562870
  N     -8.295853     0.044333    -0.727484
  C     -2.444256    -4.850727     0.776102
  N     -2.565054    -5.916340     1.187695
  H     -3.326251    -0.949082     0.643131
  H      3.326248    -0.949082     0.643126
  H     -3.098919     0.933036    -0.466228
62
id_28_30_maxcontrast_3_O_NH_CCN_CCN_CF SCF Done: -2092.75191004 A.U.
  C     -0.863695    -3.012136     0.081569
  C     -0.486127    -1.813298    -0.610861
  C      0.860520    -1.749174    -0.608948
  C      1.354665    -2.910076     0.083101
  C      2.618483    -3.367360     0.291348
  C      3.829781    -2.646632    -0.059636
  C      5.023013    -3.150045    -0.525837
  C      5.901748    -2.069851    -0.720584
  C      5.242355    -0.913577    -0.356771
  C      5.758777     0.434855    -0.320075
  C      5.058476     1.593952    -0.139899
  C      5.594566     2.931918    -0.033766
  C      4.576491     3.804736     0.083754
  C      3.336529     3.069328     0.072246
  C      2.093445     3.584528     0.161567
  C      0.854966     2.881785     0.300945
  C      0.535691     1.605545     0.678358
  C     -0.876957     1.532369     0.683809
  C     -1.337372     2.768227     0.312392
  C     -2.648294     3.355325     0.201665
  C     -3.813403     2.646594     0.114444
  C     -5.161702     3.164067     0.133661
  C     -6.019861     2.136332    -0.004592
  C     -5.264946     0.909820    -0.123403
  C     -5.759638    -0.350738    -0.298616
  C     -5.031257    -1.595514    -0.332259
  C     -5.507427    -2.847102    -0.676408
  C     -4.468622    -3.772020    -0.494201
  C     -3.361361    -3.077434    -0.056624
  C     -2.063646    -3.602160     0.259072
  O      0.281224    -3.639075     0.505781
  N      3.954656    -1.269269     0.013586
  N      3.671209     1.706918    -0.009740
  O     -0.281931     3.585474     0.069838
  N     -3.921357     1.264533     0.004404
  N     -3.698330    -1.736719     0.013964
  H     -1.169446    -1.144408    -1.107678
  H      1.481001    -1.023429    -1.106487
  H      5.219243    -4.191105    -0.726600
  H      6.912235    -2.114082    -1.093961
  H      6.650408     3.152850    -0.041384
  H      4.636273     4.875205     0.196019
  H     -5.398561     4.208842     0.259239
  H     -7.097806     2.177274    -0.014606
  H     -6.504455    -3.052840    -1.031462
  H     -4.498327    -4.831631    -0.688579
  H     -1.469232     0.698891     1.018130
  H      1.221437     0.837352     0.989718
  H      3.075674     1.084100    -0.536413
  C      2.787378    -4.675989     0.831647
  N      2.954709    -5.731765     1.253715
  C      7.169131     0.560522    -0.498787
  N      8.304464     0.660962    -0.649189
  F      1.978265     4.924127     0.146005
  C     -2.740203     4.778352     0.206250
  N     -2.845101     5.922631     0.208661
  C     -7.173486    -0.464796    -0.468577
  N     -8.309618    -0.560976    -0.611262
  F     -2.080067    -4.856393     0.726003
  H     -3.238433    -1.110793     0.656952
  H      3.413244    -0.718712     0.662289
  H     -3.193937     0.735349    -0.453072
62
id_28_30_maxcontrast_3_O_NH_CCN_CCN_CH SCF Done: -1894.27260360 A.U.
  C     -0.726351    -3.049018     0.130717
  C     -0.400223    -1.818203    -0.539784
  C      0.940922    -1.692300    -0.553951
  C      1.494345    -2.838522     0.117158
  C      2.781355    -3.233136     0.314222
  C      3.954486    -2.448300    -0.025932
  C      5.173016    -2.886846    -0.492418
  C      5.995281    -1.761963    -0.678744
  C      5.276862    -0.642821    -0.310301
  C      5.724114     0.730610    -0.277764
  C      4.968066     1.856868    -0.115137
  C      5.443029     3.221717    -0.035546
  C      4.382710     4.043451     0.059860
  C      3.170604     3.254765     0.065097
  C      1.901157     3.713803     0.127804
  C      0.719441     2.925975     0.262051
  C      0.454503     1.634187     0.636985
  C     -0.952685     1.492838     0.659013
  C     -1.475698     2.704642     0.292515
  C     -2.814671     3.223153     0.185106
  C     -3.943984     2.455333     0.110315
  C     -5.316461     2.900890     0.133535
  C     -6.120449     1.827288     0.009991
  C     -5.303887     0.641612    -0.100664
  C     -5.733387    -0.646942    -0.251553
  C     -4.949563    -1.855551    -0.268155
  C     -5.380730    -3.138637    -0.553712
  C     -4.300687    -4.010489    -0.358670
  C     -3.204805    -3.259605     0.022068
  C     -1.878695    -3.719530     0.319863
  O      0.462132    -3.623657     0.530430
  N      4.008657    -1.066274     0.056712
  N      3.581892     1.915806     0.011228
  O     -0.461623     3.571601     0.045825
  N     -3.979647     1.068835     0.012732
  N     -3.602368    -1.932744     0.045590
  H     -1.117193    -1.172122    -1.018651
  H      1.522404    -0.930911    -1.045468
  H      5.422513    -3.915042    -0.700281
  H      7.006618    -1.751933    -1.052274
  H      6.487669     3.490268    -0.048800
  H      4.395458     5.119094     0.146444
  H     -5.607932     3.932628     0.251586
  H     -7.199096     1.811922     0.007188
  H     -6.376842    -3.397961    -0.874747
  H     -4.295296    -5.077505    -0.514975
  H     -1.502167     0.632602     0.998686
  H      1.174651     0.897009     0.945497
  H      2.997923     1.231707    -0.445680
  C      3.014649    -4.540876     0.833019
  N      3.228396    -5.595080     1.237834
  C      7.127978     0.923205    -0.450923
  N      8.257943     1.076918    -0.596690
  H      1.752876     4.785036     0.090993
  C     -2.975875     4.639637     0.178154
  N     -3.128504     5.778811     0.171322
  C     -7.142093    -0.831731    -0.406440
  N     -8.273715    -0.984048    -0.535999
  H     -1.792028    -4.731762     0.696577
  H     -3.148073    -1.260304     0.643399
  H      3.440497    -0.551944     0.712258
  H     -3.228265     0.577067    -0.447566
66
id_28_30_maxcontrast_3_O_NH_CCN_CCN_CNHH SCF Done: -2004.98220978 A.U.
  C     -0.985272    -2.966895     0.053866
  C     -0.578020    -1.840296    -0.714007
  C      0.775962    -1.784673    -0.696072
  C      1.248015    -2.900410     0.073818
  C      2.500515    -3.369678     0.342131
  C      3.735942    -2.699781    -0.028984
  C      4.916831    -3.247396    -0.473595
  C      5.832507    -2.198287    -0.678783
  C      5.206306    -1.015016    -0.344419
  C      5.766451     0.315588    -0.306227
  C      5.100382     1.504306    -0.146611
  C      5.687024     2.811937    -0.009718
  C      4.695831     3.725952     0.062811
  C      3.427909     3.058591    -0.004068
  C      2.184852     3.623858     0.020530
  C      0.971665     2.860004     0.178006
  C      0.664139     1.574316     0.531904
  C     -0.747265     1.498043     0.614364
  C     -1.228848     2.743424     0.314298
  C     -2.535305     3.351014     0.295255
  C     -3.720792     2.675742     0.221719
  C     -5.052623     3.228720     0.300408
  C     -5.943153     2.234046     0.129244
  C     -5.226699     0.994226    -0.065094
  C     -5.761161    -0.239999    -0.298648
  C     -5.065597    -1.501385    -0.400076
  C     -5.552144    -2.709034    -0.863266
  C     -4.543375    -3.673057    -0.698253
  C     -3.447067    -3.044392    -0.147577
  C     -2.170952    -3.615206     0.232423
  O      0.159575    -3.583187     0.530888
  N      3.904660    -1.325303     0.016661
  N      3.718214     1.675735    -0.075284
  O     -0.184834     3.567772     0.040994
  N     -3.871212     1.304763     0.053615
  N     -3.760831    -1.709132     0.005491
  H     -1.243860    -1.196553    -1.266217
  H      1.410278    -1.095243    -1.226634
  H      5.082721    -4.297838    -0.652170
  H      6.846377    -2.280780    -1.036070
  H      6.749439     2.989313     0.042239
  H      4.831562     4.787084     0.206669
  H     -5.256658     4.272707     0.479095
  H     -7.019439     2.305843     0.140965
  H     -6.531695    -2.858808    -1.288229
  H     -4.579595    -4.709221    -0.993690
  H     -1.317110     0.643579     0.935605
  H      1.358268     0.789846     0.771451
  H      3.131690     1.079306    -0.641355
  C      2.606276    -4.642426     0.970789
  N      2.688218    -5.676742     1.468238
  C      7.182186     0.394844    -0.444823
  N      8.324813     0.462080    -0.562609
  N      1.999242     4.982377    -0.149140
  H      2.814140     5.570269    -0.159897
  H      1.180878     5.391459     0.272651
  C     -2.584507     4.773870     0.375200
  N     -2.626401     5.920626     0.443291
  C     -7.177985    -0.305239    -0.464301
  N     -8.317265    -0.362828    -0.604443
  N     -2.194520    -4.896297     0.710950
  H     -1.312967    -5.302432     0.985664
  H     -3.004587    -5.191802     1.230090
  H     -3.287401    -1.121125     0.673513
  H      3.366323    -0.739339     0.635659
  H     -3.162887     0.768237    -0.425247
66
id_28_30_maxcontrast_3_O_NH_CCN_CCN_CNOO SCF Done: -2303.23637528 A.U.
  C     -1.601860    -2.805622     0.117271
  C     -1.065731    -1.812799    -0.787059
  C      0.264834    -1.988906    -0.844641
  C      0.590424    -3.112804    -0.001103
  C      1.751626    -3.785496     0.175261
  C      3.027749    -3.344276    -0.377496
  C      3.973513    -4.066293    -1.066207
  C      5.041725    -3.200276    -1.361308
  C      4.741839    -1.961145    -0.832696
  C      5.589818    -0.792894    -0.761508
  C      5.249742     0.467570    -0.374101
  C      6.150766     1.566637    -0.105638
  C      5.441609     2.630153     0.304114
  C      4.029385     2.280261     0.280512
  C      2.937689     3.038429     0.560106
  C      1.568355     2.575648     0.575059
  C      0.957472     1.419212     0.962958
  C     -0.437649     1.611150     0.768932
  C     -0.588898     2.878776     0.276022
  C     -1.716228     3.733508    -0.016541
  C     -3.009946     3.325318    -0.160245
  C     -4.176744     4.169891    -0.302898
  C     -5.260277     3.387613    -0.441876
  C     -4.844208     2.001885    -0.410889
  C     -5.636065     0.904852    -0.575821
  C     -5.247023    -0.485561    -0.516416
  C     -5.960800    -1.587662    -0.938329
  C     -5.202199    -2.736108    -0.648941
  C     -4.030250    -2.324645    -0.057812
  C     -2.888882    -3.083371     0.413376
  O     -0.560443    -3.547915     0.591593
  N      3.483671    -2.044952    -0.265248
  N      3.970350     0.938017    -0.080452
  O      0.629551     3.448632     0.129821
  N     -3.467720     2.013455    -0.178496
  N     -4.043175    -0.937325    -0.006511
  H     -1.664985    -1.116990    -1.350284
  H      0.974912    -1.462638    -1.461168
  H      3.884849    -5.105215    -1.340452
  H      5.944262    -3.442367    -1.899194
  H      7.223114     1.494952    -0.200686
  H      5.812683     3.596997     0.591497
  H     -4.138690     5.247443    -0.276578
  H     -6.287000     3.699260    -0.553276
  H     -6.923128    -1.553895    -1.423546
  H     -5.455849    -3.758940    -0.865882
  H     -1.220305     0.932055     1.059643
  H      1.433609     0.568319     1.421919
  H      3.140638     0.556771    -0.509711
  C      1.741744    -5.026617     0.877500
  N      1.771114    -6.037145     1.423163
  C      6.960918    -1.011343    -1.100276
  N      8.059578    -1.191507    -1.384072
  N      3.129913     4.431657     0.974715
  O      4.083227     5.045139     0.529577
  O      2.318638     4.880783     1.756287
  C     -1.460533     5.132652    -0.133408
  N     -1.293997     6.264082    -0.243088
  C     -7.013037     1.144421    -0.870807
  N     -8.120077     1.331437    -1.115399
  N     -3.178128    -4.290655     1.206658
  O     -2.527587    -4.470387     2.210075
  O     -4.061018    -5.012544     0.790517
  H     -3.535804    -0.433637     0.705534
  H      3.171186    -1.429780     0.470162
  H     -2.872407     1.265614    -0.500427
64
id_28_30_maxcontrast_3_O_NH_CCN_CCN_COH SCF Done: -2044.72390143 A.U.
  C     -0.917378    -2.953093     0.062491
  C     -0.517292    -1.784458    -0.649504
  C      0.834680    -1.737689    -0.647982
  C      1.317344    -2.889962     0.060114
  C      2.573468    -3.364661     0.289446
  C      3.800072    -2.665307    -0.048655
  C      4.995412    -3.183654    -0.491541
  C      5.890393    -2.114125    -0.675726
  C      5.238092    -0.948010    -0.330036
  C      5.767489     0.395405    -0.289597
  C      5.074269     1.565122    -0.126806
  C      5.622761     2.896277    -0.024993
  C      4.608759     3.781642     0.053828
  C      3.364606     3.064193     0.029924
  C      2.119874     3.598845     0.091332
  C      0.905540     2.847226     0.238637
  C      0.582310     1.569520     0.601300
  C     -0.831497     1.505784     0.647303
  C     -1.300858     2.747254     0.314281
  C     -2.607262     3.347564     0.241000
  C     -3.783001     2.653897     0.157210
  C     -5.124535     3.185063     0.198923
  C     -5.994882     2.168895     0.045112
  C     -5.254527     0.937530    -0.102150
  C     -5.761973    -0.315505    -0.295963
  C     -5.045982    -1.566254    -0.348202
  C     -5.531989    -2.809279    -0.711217
  C     -4.504216    -3.746980    -0.529210
  C     -3.394523    -3.068420    -0.075307
  C     -2.096004    -3.599382     0.249647
  O      0.230390    -3.597722     0.493280
  N      3.940484    -1.288246     0.018948
  N      3.687407     1.692506    -0.025911
  O     -0.241634     3.564016     0.057364
  N     -3.905870     1.276982     0.022472
  N     -3.717826    -1.726121     0.005692
  H     -1.187228    -1.112226    -1.160223
  H      1.463874    -1.028315    -1.157846
  H      5.183606    -4.227675    -0.685108
  H      6.907138    -2.171519    -1.029666
  H      6.680761     3.105548    -0.010593
  H      4.675509     4.853096     0.152354
  H     -5.350270     4.229445     0.346606
  H     -7.072369     2.221786     0.042828
  H     -6.528261    -3.000490    -1.076551
  H     -4.540758    -4.804780    -0.730756
  H     -1.416860     0.665040     0.975806
  H      1.267422     0.787735     0.875034
  H      3.106475     1.073575    -0.573345
  C      2.695222    -4.671119     0.844086
  N      2.791723    -5.731512     1.278655
  C      7.180560     0.505946    -0.445001
  N      8.319814     0.593289    -0.576445
  O      2.014001     4.952018     0.021752
  H      1.092801     5.213255     0.131087
  C     -2.669234     4.770916     0.274328
  N     -2.717189     5.919184     0.300162
  C     -7.177484    -0.412040    -0.463983
  N     -8.314968    -0.492637    -0.605420
  O     -2.122264    -4.855750     0.732956
  H     -1.216784    -5.186727     0.811192
  H     -3.251175    -1.109891     0.652993
  H      3.393330    -0.725250     0.651767
  H     -3.185473     0.745934    -0.443998
64
id_28_30_maxcontrast_3_O_NH_CCN_CF_CNHH SCF Done: -2019.02205769 A.U.
  C     -0.878361    -3.039321     0.038710
  C     -0.511407    -1.877409    -0.695579
  C      0.840033    -1.780497    -0.684646
  C      1.352311    -2.904855     0.045486
  C      2.621686    -3.339246     0.297869
  C      3.831403    -2.613754    -0.049410
  C      5.059098    -3.108295    -0.437108
  C      5.919240    -2.016711    -0.653549
  C      5.208926    -0.863892    -0.383997
  C      5.674445     0.486208    -0.385210
  C      5.006643     1.647424    -0.222490
  C      5.577037     2.962516    -0.078863
  C      4.577307     3.852547     0.086136
  C      3.314353     3.161186     0.047472
  C      2.076019     3.720091     0.110010
  C      0.871478     2.945210     0.246431
  C      0.581584     1.648227     0.578448
  C     -0.830576     1.540649     0.625394
  C     -1.334075     2.776857     0.324515
  C     -2.658676     3.341414     0.263400
  C     -3.810814     2.608360     0.172762
  C     -5.172039     3.089138     0.190438
  C     -6.004101     2.046440    -0.001475
  C     -5.218000     0.846752    -0.139228
  C     -5.673509    -0.406357    -0.341143
  C     -4.980039    -1.656080    -0.388018
  C     -5.471672    -2.883795    -0.789061
  C     -4.448558    -3.829840    -0.611939
  C     -3.342403    -3.168965    -0.116164
  C     -2.046504    -3.713357     0.234122
  O      0.289288    -3.636965     0.484658
  N      3.920843    -1.236741    -0.044493
  N      3.605449     1.782329    -0.083383
  O     -0.300590     3.628035     0.083512
  N     -3.872468     1.226559     0.031990
  N     -3.666754    -1.834893    -0.003160
  H     -1.199124    -1.231316    -1.216843
  H      1.445192    -1.048755    -1.191445
  H      5.289820    -4.153334    -0.568828
  H      6.947038    -2.047534    -0.974508
  H      6.637802     3.154713    -0.064349
  H      4.669052     4.910836     0.271975
  H     -5.437780     4.123371     0.342777
  H     -7.081645     2.062359    -0.030460
  H     -6.460069    -3.054524    -1.181867
  H     -4.480371    -4.876933    -0.866444
  H     -1.392116     0.675279     0.931291
  H      1.292728     0.882846     0.830695
  H      3.026458     1.260989    -0.728709
  C      2.775517    -4.622776     0.892659
  N      2.899588    -5.665937     1.362196
  F      7.015585     0.583702    -0.561530
  N      1.953909     5.123966     0.084211
  H      2.318702     5.549815    -0.755878
  H      1.010851     5.441755     0.254060
  C     -2.772049     4.760331     0.302444
  N     -2.873934     5.905632     0.330421
  F     -7.002256    -0.535897    -0.544087
  N     -2.033568    -5.000628     0.702214
  H     -1.136586    -5.380651     0.964617
  H     -2.819630    -5.304640     1.252955
  H     -3.168788    -1.198213     0.599294
  H      3.308204    -0.641199     0.490957
  H     -3.136515     0.765126    -0.484552
64
id_28_30_maxcontrast_3_O_NH_CCN_CH_CNHH SCF Done: -1820.53491182 A.U.
  C     -0.706412    -3.079697     0.005170
  C     -0.409535    -1.883778    -0.704344
  C      0.934976    -1.709683    -0.695299
  C      1.513769    -2.818095     0.007127
  C      2.807390    -3.188419     0.242020
  C      3.974800    -2.393391    -0.091842
  C      5.228278    -2.816486    -0.481309
  C      6.026582    -1.675879    -0.675512
  C      5.261196    -0.557842    -0.394270
  C      5.669022     0.812288    -0.377363
  C      4.917220     1.925734    -0.209923
  C      5.399175     3.281187    -0.079841
  C      4.350580     4.116967     0.056665
  C      3.132456     3.348312     0.018500
  C      1.862071     3.833674     0.062672
  C      0.704578     2.994018     0.217103
  C      0.487980     1.695067     0.595447
  C     -0.915631     1.507493     0.640266
  C     -1.488081     2.700672     0.292352
  C     -2.842077     3.187261     0.210420
  C     -3.952299     2.390613     0.132916
  C     -5.337823     2.800976     0.143451
  C     -6.108348     1.708915    -0.019055
  C     -5.264467     0.541114    -0.135166
  C     -5.669081    -0.733214    -0.332011
  C     -4.893234    -1.933933    -0.386976
  C     -5.309592    -3.194817    -0.781462
  C     -4.232308    -4.081091    -0.625326
  C     -3.159895    -3.356626    -0.143584
  C     -1.832752    -3.826411     0.187934
  O      0.495545    -3.618065     0.435835
  N      3.992580    -1.012352    -0.070155
  N      3.515259     1.995481    -0.081951
  O     -0.504055     3.601241     0.024564
  N     -3.948075     1.008600     0.021494
  N     -3.563387    -2.043441    -0.025811
  H     -1.135092    -1.268276    -1.211114
  H      1.495211    -0.934865    -1.189609
  H      5.514015    -3.845990    -0.627557
  H      7.056221    -1.654125    -0.996431
  H      6.446830     3.541077    -0.057973
  H      4.375154     5.182244     0.222237
  H     -5.656132     3.823657     0.270731
  H     -7.186753     1.670463    -0.045102
  H     -6.290160    -3.429097    -1.164817
  H     -4.204749    -5.127464    -0.883566
  H     -1.427655     0.622337     0.975845
  H      1.239770     0.981540     0.880986
  H      2.953110     1.386746    -0.659802
  C      3.032458    -4.476466     0.804025
  N      3.215398    -5.522688     1.247065
  H      6.732947     0.971376    -0.499035
  N      1.657206     5.226889     0.003235
  H      2.001532     5.653574    -0.844944
  H      0.695750     5.491672     0.160358
  C     -3.033813     4.598517     0.217102
  N     -3.198657     5.736849     0.218822
  H     -6.732909    -0.874426    -0.474569
  N     -1.736609    -5.122245     0.626323
  H     -0.815242    -5.447485     0.877677
  H     -2.495271    -5.479996     1.183240
  H     -3.097154    -1.385768     0.578752
  H      3.351292    -0.465563     0.482614
  H     -3.171750     0.551447    -0.433617
68
id_28_30_maxcontrast_3_O_NH_CCN_CNHH_CNHH SCF Done: -1931.22896926 A.U.
  C     -0.957090    -2.952676     0.136226
  C     -0.560727    -1.940979    -0.786211
  C      0.789590    -1.883303    -0.794505
  C      1.273578    -2.879382     0.124488
  C      2.537846    -3.270971     0.441574
  C      3.731340    -2.613866    -0.099308
  C      4.791006    -3.151104    -0.793952
  C      5.684946    -2.103826    -1.094289
  C      5.163570    -0.937541    -0.567737
  C      5.771664     0.375051    -0.514932
  C      5.116719     1.530786    -0.229749
  C      5.672948     2.829537     0.057516
  C      4.673463     3.710342     0.266904
  C      3.411211     3.029056     0.117000
  C      2.174086     3.592619     0.186211
  C      0.957285     2.827800     0.186042
  C      0.635915     1.499907     0.304082
  C     -0.780145     1.417118     0.325983
  C     -1.255383     2.695239     0.222477
  C     -2.563549     3.297452     0.252678
  C     -3.746603     2.610208     0.153898
  C     -5.081680     3.132980     0.303164
  C     -5.963425     2.132905     0.093341
  C     -5.245257     0.921570    -0.195991
  C     -5.775137    -0.301138    -0.471095
  C     -5.033960    -1.543018    -0.519162
  C     -5.440875    -2.774881    -1.004162
  C     -4.433703    -3.711968    -0.712259
  C     -3.412977    -3.040038    -0.075289
  C     -2.140891    -3.562496     0.404165
  O      0.197035    -3.498138     0.681679
  N      3.957608    -1.261398     0.018076
  N      3.707472     1.676608    -0.116621
  O     -0.200860     3.551162     0.123765
  N     -3.872450     1.248923    -0.091381
  N     -3.778936    -1.718720     0.022301
  H     -1.237972    -1.369394    -1.400563
  H      1.419131    -1.259804    -1.406483
  H      4.884683    -4.188017    -1.074683
  H      6.599630    -2.169024    -1.660300
  H      6.727846     3.037724     0.156018
  H      4.747565     4.748483     0.545460
  H     -5.295517     4.155110     0.572909
  H     -7.036951     2.183688     0.182172
  H     -6.351756    -2.969749    -1.546942
  H     -4.413706    -4.755154    -0.983519
  H     -1.357666     0.522725     0.477354
  H      1.321883     0.682239     0.427075
  H      3.126135     1.180155    -0.778019
  C      2.708146    -4.411740     1.272187
  N      2.845820    -5.342220     1.936056
  N      7.136812     0.372731    -0.833950
  H      7.567503     1.282720    -0.872352
  H      7.685582    -0.288295    -0.301148
  N      2.095090     5.010806     0.288361
  H      2.127930     5.460997    -0.618876
  H      1.239907     5.301515     0.744415
  C     -2.634729     4.708443     0.424673
  N     -2.711662     5.848309     0.562072
  N     -7.154730    -0.390037    -0.682990
  H     -7.534325     0.196389    -1.409026
  H     -7.534220    -1.321906    -0.686777
  N     -2.180678    -4.764661     1.055564
  H     -1.307012    -5.127702     1.405963
  H     -3.003887    -4.981420     1.592447
  H     -3.336685    -1.051923     0.637287
  H      3.468478    -0.651124     0.655300
  H     -3.189487     0.802690    -0.687494
64
id_28_30_maxcontrast_3_O_NH_CCN_CNOO_CF SCF Done: -2317.28660580 A.U.
  C     -0.935284    -3.283654     0.242319
  C     -0.446227    -3.147897    -1.109292
  C      0.893212    -3.107651    -1.050332
  C      1.271428    -3.211048     0.343727
  C      2.468548    -3.005874     0.938162
  C      3.636401    -2.592302     0.151819
  C      4.258000    -3.122682    -0.953460
  C      5.234718    -2.195567    -1.386683
  C      5.193663    -1.111544    -0.537315
  C      5.884206     0.172758    -0.512839
  C      5.235386     1.355588    -0.284209
  C      5.717082     2.723843    -0.151027
  C      4.658849     3.542601    -0.015670
  C      3.448338     2.754847    -0.031004
  C      2.190374     3.225648     0.089665
  C      0.947688     2.511455     0.189147
  C      0.594561     1.203675     0.390630
  C     -0.821472     1.175821     0.448392
  C     -1.247807     2.467142     0.280434
  C     -2.527175     3.141234     0.303691
  C     -3.752146     2.549649     0.200924
  C     -5.047388     3.193554     0.303439
  C     -6.011328     2.276693     0.118385
  C     -5.380851     0.985745    -0.129314
  C     -5.892703    -0.238245    -0.442506
  C     -5.059332    -1.424827    -0.583266
  C     -4.945594    -2.390198    -1.562128
  C     -3.867112    -3.231377    -1.215449
  C     -3.341622    -2.768173    -0.029437
  C     -2.166252    -3.109010     0.738051
  O      0.145647    -3.427212     1.080541
  N      4.211175    -1.370654     0.395768
  N      3.853302     1.427237    -0.147783
  O     -0.170486     3.273711     0.116019
  N     -4.011405     1.210769    -0.013552
  N     -4.074465    -1.670698     0.346181
  H     -1.074082    -3.042390    -1.978899
  H      1.591762    -2.966968    -1.858019
  H      4.038696    -4.081956    -1.394852
  H      5.909199    -2.302545    -2.217694
  H      6.757920     2.987195    -0.161103
  H      4.673544     4.613097     0.111214
  H     -5.175730     4.244588     0.510286
  H     -7.075380     2.421401     0.143316
  H     -5.583083    -2.472193    -2.424832
  H     -3.518635    -4.092505    -1.762664
  H     -1.426340     0.309983     0.660689
  H      1.254300     0.365072     0.540108
  H      3.257917     0.696576    -0.504237
  C      2.562504    -2.981584     2.359118
  N      2.679209    -2.915391     3.501423
  N      7.303908     0.173136    -0.809789
  O      7.770259    -0.840261    -1.297055
  O      7.961247     1.175174    -0.572403
  F      2.049114     4.561108     0.142816
  C     -2.505868     4.561169     0.455845
  N     -2.521984     5.703237     0.578542
  N     -7.314718    -0.381721    -0.727392
  O     -8.081825     0.487831    -0.352009
  O     -7.654128    -1.375140    -1.339686
  F     -2.323435    -3.039043     2.072933
  H     -4.007667    -1.225750     1.248671
  H      4.055835    -0.823943     1.228904
  H     -3.331017     0.568788    -0.388566
68
id_28_30_maxcontrast_3_O_NH_CCN_CNOO_CNHH SCF Done: -2229.51735968 a.u.
  C      1.367958    -3.015280    -0.120948
  C      1.044436    -2.123197     0.944715
  C     -0.298744    -2.085870     1.069506
  C     -0.852390    -2.961349     0.065352
  C     -2.144230    -3.215493    -0.268593
  C     -3.238682    -2.571483     0.468422
  C     -3.534925    -2.548755     1.812342
  C     -4.614081    -1.651953     1.999872
  C     -4.968374    -1.155659     0.767761
  C     -5.902447    -0.102812     0.366924
  C     -5.426826     1.129688    -0.010237
  C     -6.071542     2.338001    -0.490056
  C     -5.122367     3.285284    -0.658587
  C     -3.835890     2.738157    -0.327934
  C     -2.615665     3.343427    -0.397823
  C     -1.367235     2.613811    -0.298296
  C     -0.979044     1.306934    -0.404519
  C      0.437139     1.291622    -0.316501
  C      0.839078     2.590676    -0.170120
  C      2.098087     3.294163    -0.102766
  C      3.352240     2.759069    -0.029236
  C      4.592776     3.497708    -0.091999
  C      5.620281     2.643041     0.027047
  C      5.096079     1.296814     0.171263
  C      5.777900     0.124012     0.272327
  C      5.269670    -1.224933     0.219245
  C      5.876699    -2.424271     0.548054
  C      4.964206    -3.459238     0.281023
  C      3.805349    -2.885167    -0.189197
  C      2.546439    -3.497436    -0.589756
  O      0.179815    -3.533715    -0.614285
  N     -4.118871    -1.724672    -0.153433
  N     -4.079013     1.406383     0.024033
  O     -0.258817     3.390361    -0.147782
  N      3.699340     1.416458     0.083553
  N      3.988520    -1.521191    -0.204020
  H      1.771650    -1.614195     1.557752
  H     -0.887007    -1.529241     1.778748
  H     -3.031785    -3.128506     2.570053
  H     -5.097509    -1.401016     2.930167
  H     -7.127224     2.410592    -0.674007
  H     -5.281701     4.279865    -1.046939
  H      4.644788     4.565289    -0.236091
  H      6.668164     2.883177     0.007746
  H      6.876450    -2.534893     0.929865
  H      5.110694    -4.512848     0.456054
  H      1.058330     0.417270    -0.401915
  H     -1.615125     0.455190    -0.577075
  H     -3.454644     0.849691     0.586254
  C     -2.427426    -4.047274    -1.385342
  N     -2.667792    -4.699000    -2.303448
  N     -7.305140    -0.387286     0.388136
  O     -7.648447    -1.505585     0.737914
  O     -8.096239     0.493179     0.061569
  N     -2.500345     4.698004    -0.638831
  H     -3.222325     5.291913    -0.267265
  H     -1.573177     5.086498    -0.573648
  C      2.011119     4.719143    -0.159054
  N      1.941756     5.865368    -0.204977
  N      7.241244     0.232613     0.416220
  O      7.681295     1.143536     1.092480
  O      7.923673    -0.598984    -0.145408
  N      2.608273    -4.603942    -1.388037
  H      1.734470    -5.007837    -1.689483
  H      3.384051    -4.687393    -2.023945
  H      3.426704    -0.904897    -0.770676
  H     -4.183134    -1.585027    -1.149523
  H      3.094770     0.768606     0.566326
66
id_28_30_maxcontrast_3_O_NH_CCN_COH_CNHH SCF Done: -1970.97291310 A.U.
  C     -0.898398    -2.982666     0.094579
  C     -0.516527    -1.896724    -0.742605
  C      0.834751    -1.815650    -0.738740
  C      1.332652    -2.874599     0.094505
  C      2.598955    -3.291659     0.381476
  C      3.805396    -2.599494    -0.054995
  C      4.977818    -3.125270    -0.555863
  C      5.848111    -2.055728    -0.831892
  C      5.201351    -0.885897    -0.484475
  C      5.727282     0.449983    -0.486534
  C      5.052751     1.603793    -0.253868
  C      5.606795     2.913304    -0.020011
  C      4.602461     3.790554     0.186188
  C      3.344755     3.095624     0.085976
  C      2.104768     3.652110     0.161508
  C      0.895898     2.877914     0.221262
  C      0.593452     1.556016     0.422473
  C     -0.819979     1.456522     0.460666
  C     -1.313131     2.720374     0.284879
  C     -2.630986     3.300529     0.283179
  C     -3.797260     2.586968     0.176303
  C     -5.145396     3.087278     0.263315
  C     -6.000556     2.068650     0.032745
  C     -5.249112     0.864054    -0.200434
  C     -5.730620    -0.379837    -0.454402
  C     -4.996317    -1.615012    -0.476168
  C     -5.448918    -2.855303    -0.886274
  C     -4.429051    -3.787042    -0.635031
  C     -3.360121    -3.103487    -0.090126
  C     -2.073339    -3.628497     0.329332
  O      0.262363    -3.550998     0.597376
  N      3.940235    -1.229246    -0.034325
  N      3.644970     1.733534    -0.116812
  O     -0.271605     3.582712     0.126898
  N     -3.887871     1.217803    -0.042798
  N     -3.705886    -1.774677    -0.014331
  H     -1.198499    -1.291542    -1.317926
  H      1.452430    -1.138720    -1.303658
  H      5.162372    -4.174645    -0.721768
  H      6.844242    -2.107080    -1.237822
  H      6.662237     3.127851     0.062528
  H      4.677714     4.835009     0.440993
  H     -5.390388     4.110721     0.499253
  H     -7.077832     2.127099     0.082351
  H     -6.414696    -3.040291    -1.325102
  H     -4.434021    -4.839205    -0.870054
  H     -1.385897     0.567240     0.674315
  H      1.293443     0.758918     0.592103
  H      3.065420     1.235614    -0.779619
  C      2.754718    -4.515788     1.088646
  N      2.879101    -5.513083     1.649566
  O      7.079716     0.468692    -0.716891
  H      7.323682     1.317110    -1.094675
  N      2.008344     5.067125     0.212161
  H      2.160346     5.502053    -0.689116
  H      1.113300     5.372437     0.569508
  C     -2.730869     4.714342     0.411584
  N     -2.829956     5.856166     0.512853
  O     -7.057997    -0.578383    -0.702167
  H     -7.454560     0.235779    -1.023114
  N     -2.081074    -4.873303     0.898232
  H     -1.194033    -5.241864     1.206530
  H     -2.885907    -5.134253     1.443538
  H     -3.237988    -1.109304     0.581910
  H      3.375548    -0.614303     0.531755
  H     -3.179776     0.782771    -0.618655
64
id_28_30_maxcontrast_3_O_NH_CF_CCN_CNHH SCF Done: -2019.01801310 A.U.
  C     -1.201218    -2.915844     0.119076
  C     -0.749561    -1.766829    -0.603769
  C      0.600760    -1.766240    -0.600577
  C      1.036606    -2.936314     0.115258
  C      2.263419    -3.454199     0.325223
  C      3.540671    -2.881933     0.009042
  C      4.695714    -3.528466    -0.373434
  C      5.692481    -2.555404    -0.560827
  C      5.143051    -1.319623    -0.276824
  C      5.795590    -0.032745    -0.250889
  C      5.210035     1.200472    -0.107216
  C      5.878409     2.468374     0.035478
  C      4.947226     3.444205     0.111607
  C      3.641481     2.856006     0.034318
  C      2.441868     3.504391     0.060964
  C      1.183039     2.826897     0.228061
  C      0.801200     1.581702     0.652897
  C     -0.610981     1.574741     0.690851
  C     -1.019586     2.819023     0.291753
  C     -2.297426     3.448078     0.176352
  C     -3.514802     2.870033     0.117473
  C     -4.792163     3.535820     0.155277
  C     -5.763637     2.607825     0.059062
  C     -5.157211     1.301811    -0.060377
  C     -5.794733     0.105102    -0.234182
  C     -5.195685    -1.208469    -0.297500
  C     -5.772422    -2.395867    -0.702821
  C     -4.820229    -3.418129    -0.538275
  C     -3.666842    -2.846715    -0.045191
  C     -2.417816    -3.490175     0.303542
  O     -0.078915    -3.605106     0.557007
  N      3.809764    -1.523323     0.037086
  N      3.842441     1.460304    -0.043700
  O      0.068232     3.580447     0.001035
  N     -3.777565     1.492399     0.042528
  N     -3.893168    -1.488960     0.074852
  H     -1.393669    -1.075033    -1.121669
  H      1.253469    -1.077051    -1.109758
  H      4.787210    -4.591388    -0.526303
  H      6.710594    -2.720045    -0.875098
  H      6.949778     2.575482     0.097776
  H      5.128555     4.495162     0.274965
  H     -4.909267     4.601495     0.267753
  H     -6.829944     2.770463     0.071575
  H     -6.773258    -2.495154    -1.091544
  H     -4.930353    -4.458782    -0.796851
  H     -1.238550     0.770886     1.034078
  H      1.452592     0.787709     0.970429
  H      3.212922     0.900184    -0.600308
  F      2.330150    -4.701833     0.842497
  C      7.214659    -0.054488    -0.374398
  N      8.360378    -0.070904    -0.479412
  N      2.393044     4.894718    -0.009236
  H      3.007480     5.318435    -0.686015
  H      1.461387     5.278230    -0.040013
  F     -2.254325     4.796795     0.147924
  C     -7.212442     0.148193    -0.384271
  N     -8.355001     0.181450    -0.510553
  N     -2.514014    -4.795651     0.751831
  H     -1.638931    -5.219643     1.020957
  H     -3.280245    -4.991909     1.377015
  H     -3.366357    -0.910309     0.709864
  H      3.293532    -0.888486     0.625394
  H     -3.151780     0.894741    -0.478263
64
id_28_30_maxcontrast_3_O_NH_CH_CCN_CNHH SCF Done: -1820.53416880 A.U.
  C     -1.339244    -2.862015     0.178466
  C     -0.827388    -1.735560    -0.537655
  C      0.520869    -1.800917    -0.519028
  C      0.904294    -2.996735     0.188829
  C      2.091312    -3.597583     0.406215
  C      3.394777    -3.079698     0.088040
  C      4.534195    -3.776845    -0.260939
  C      5.571968    -2.851649    -0.465880
  C      5.069640    -1.587886    -0.221489
  C      5.779892    -0.332621    -0.207996
  C      5.259004     0.931150    -0.080887
  C      5.992969     2.162276     0.057313
  C      5.115068     3.187099     0.124777
  C      3.779907     2.669529     0.042993
  C      2.618147     3.384207     0.057366
  C      1.321421     2.783189     0.213620
  C      0.870160     1.555005     0.618457
  C     -0.540438     1.619412     0.632245
  C     -0.891069     2.887906     0.247095
  C     -2.119469     3.602850     0.135931
  C     -3.363172     3.072683     0.098593
  C     -4.617378     3.790141     0.114395
  C     -5.631382     2.908758     0.037091
  C     -5.080537     1.574085    -0.051745
  C     -5.772281     0.405281    -0.207321
  C     -5.238772    -0.937234    -0.257099
  C     -5.874190    -2.094099    -0.662941
  C     -4.977412    -3.163932    -0.491897
  C     -3.798314    -2.652420     0.005935
  C     -2.588163    -3.363563     0.361046
  O     -0.257417    -3.606670     0.617245
  N      3.723914    -1.733338     0.077106
  N      3.906000     1.264781    -0.026994
  O      0.247869     3.596061    -0.014174
  N     -3.699094     1.713316     0.051629
  N     -3.954501    -1.284114     0.123265
  H     -1.433403    -1.011594    -1.057765
  H      1.209859    -1.141546    -1.019650
  H      4.588692    -4.846547    -0.388489
  H      6.586576    -3.064847    -0.762065
  H      7.068233     2.212546     0.124432
  H      5.351302     4.227646     0.284322
  H     -4.691013     4.863464     0.200168
  H     -6.689703     3.117179     0.039738
  H     -6.876355    -2.141783    -1.057896
  H     -5.139869    -4.197873    -0.749840
  H     -1.207987     0.841863     0.960053
  H      1.476520     0.725620     0.934783
  H      3.250681     0.737959    -0.586213
  H      2.061447    -4.595702     0.826083
  C      7.197589    -0.424229    -0.321893
  N      8.341906    -0.496760    -0.418704
  N      2.656531     4.778339    -0.016976
  H      3.289266     5.152399    -0.706716
  H      1.746849     5.209284    -0.065070
  H     -2.039793     4.681320     0.092734
  C     -7.186773     0.512708    -0.358599
  N     -8.326585     0.597314    -0.485756
  N     -2.763158    -4.660328     0.812266
  H     -1.916075    -5.130319     1.093073
  H     -3.544322    -4.808386     1.432336
  H     -3.401578    -0.734762     0.762123
  H      3.220336    -1.058738     0.630697
  H     -3.079767     1.057460    -0.400502
60
id_28_30_maxcontrast_3_O_NH_CH_CH_CCN SCF Done: -1709.82791423 A.U.
  C     -0.307349    -3.156521     0.062344
  C     -0.154046    -1.860990    -0.539768
  C      1.159883    -1.558201    -0.554185
  C      1.867471    -2.654052     0.047652
  C      3.198985    -2.881984     0.227164
  C      4.255671    -1.932562    -0.056874
  C      5.554521    -2.186515    -0.448365
  C      6.202122    -0.952380    -0.615203
  C      5.301810     0.054937    -0.314007
  C      5.535173     1.465727    -0.303605
  C      4.652784     2.480631    -0.162845
  C      4.962670     3.893666    -0.115122
  C      3.819462     4.595578    -0.018273
  C      2.702413     3.675175     0.010801
  C      1.386595     3.985422     0.066129
  C      0.314034     3.055925     0.212709
  C      0.220123     1.743755     0.597954
  C     -1.158269     1.419634     0.625429
  C     -1.836710     2.548654     0.250610
  C     -3.234136     2.878867     0.135768
  C     -4.240349     1.950953     0.066849
  C     -5.665326     2.185000     0.069354
  C     -6.293461     0.999162    -0.055729
  C     -5.311941    -0.056010    -0.138834
  C     -5.553715    -1.381538    -0.268526
  C     -4.644043    -2.480133    -0.270393
  C     -4.936426    -3.815918    -0.503991
  C     -3.761806    -4.557755    -0.331934
  C     -2.741027    -3.677151    -0.012652
  C     -1.363252    -3.977278     0.236265
  N      3.257410     2.389830    -0.019783
  N     -3.286953    -2.407116    -0.004337
  H     -0.952770    -1.285022    -0.976366
  H      1.624866    -0.698126    -1.004415
  H      5.966521    -3.168426    -0.618322
  H      7.219433    -0.794776    -0.937099
  H      5.969073     4.283388    -0.141434
  H      3.711130     5.667197     0.050763
  H      2.750673     1.660898    -0.499680
  H     -6.109165     3.162728     0.170823
  H     -7.358812     0.825817    -0.070823
  H     -5.907884    -4.194302    -0.780866
  H     -3.640455    -5.621691    -0.460753
  H     -2.877355    -1.653936     0.524467
  H     -1.591433     0.500757     0.979696
  H      1.031947     1.113275     0.915109
  C     -3.597989     4.255243     0.111253
  N     -3.918795     5.359467     0.089571
  C      3.606252    -4.172047     0.678540
  N      3.962516    -5.207210     1.028939
  H     -1.141746    -4.985003     0.566580
  H      1.108820     5.029588     0.012606
  H     -6.594058    -1.659518    -0.381875
  H      6.570589     1.753049    -0.435526
  N      4.099348    -0.559854    -0.002181
  N     -4.064098     0.578086    -0.011977
  H     -3.241484     0.213745    -0.468743
  H      3.404809    -0.117036     0.578789
  O      0.952433    -3.592601     0.418498
  O     -0.943613     3.539000    -0.007954
58
id_28_30_maxcontrast_3_O_NH_CH_CH_CH SCF Done: -1525.37778557 A.U.
  C      1.109529    -2.871454     0.450478
  C      0.709315    -1.722921     1.081060
  C     -0.709308    -1.722920     1.081051
  C     -1.109515    -2.871452     0.450463
  C     -2.362625    -3.463972     0.101340
  C     -3.549163    -2.835274    -0.071453
  C     -4.803259    -3.457436    -0.448005
  C     -5.763804    -2.517445    -0.508595
  C     -5.186140    -1.227985    -0.199035
  C     -5.816024    -0.029728    -0.178034
  C     -5.226090     1.263806    -0.021259
  C     -5.827942     2.472538     0.285614
  C     -4.834310     3.463145     0.289838
  C     -3.621964     2.865031    -0.018290
  C     -2.340361     3.494815    -0.099197
  C     -1.123662     2.919782    -0.205306
  C     -0.673315     1.555630    -0.265121
  C      0.673302     1.555631    -0.265124
  C      1.123647     2.919785    -0.205314
  C      2.340344     3.494821    -0.099219
  C      3.621951     2.865043    -0.018319
  C      4.834299     3.463166     0.289775
  C      5.827934     2.472560     0.285559
  C      5.226082     1.263822    -0.021283
  C      5.816019    -0.029712    -0.178035
  C      5.186143    -1.227974    -0.199019
  C      5.763821    -2.517435    -0.508546
  C      4.803283    -3.457433    -0.447945
  C      3.549179    -2.835274    -0.071417
  C      2.362644    -3.463976     0.101378
  N     -3.873798     1.516848    -0.178949
  N      3.821672    -1.469368     0.025711
  H     -2.337502    -4.527493    -0.098090
  H      2.337528    -4.527501    -0.098031
  H      1.341208    -0.994469     1.562184
  H     -1.341207    -0.994467     1.562166
  H      2.350176     4.574976    -0.020555
  H     -4.904965    -4.512649    -0.651001
  H     -6.799002    -2.656345    -0.781481
  H     -6.875932     2.603606     0.505010
  H     -4.962612     4.509376     0.519498
  H     -3.276902     0.895275    -0.699641
  H      4.962603     4.509401     0.519416
  H      6.875927     2.603634     0.504941
  H      6.799023    -2.656333    -0.781420
  H      4.905001    -4.512650    -0.650918
  H      3.293727    -0.868142     0.635373
  H     -2.350196     4.574969    -0.020527
  H      1.291271     0.674499    -0.271997
  H     -1.291282     0.674496    -0.271989
  H     -6.891482    -0.046060    -0.300260
  H      6.891478    -0.046040    -0.300253
  O     -0.000009     3.717631    -0.205138
  O      0.000009    -3.576763     0.082515
  N     -3.821666    -1.469371     0.025701
  N      3.873782     1.516853    -0.178951
  H     -3.293742    -0.868162     0.635397
  H      3.276896     0.895289    -0.699664
66
id_28_30_maxcontrast_3_O_NH_CNHH_CCN_CCN SCF Done: -2004.98316954 A.U.
  C     -1.251024    -2.896796     0.071493
  C     -0.768498    -1.774181    -0.681563
  C      0.585645    -1.831388    -0.682738
  C      0.982159    -2.963231     0.082322
  C      2.164924    -3.613755     0.273993
  C      3.445835    -3.048621    -0.097047
  C      4.543949    -3.686333    -0.633288
  C      5.554723    -2.726131    -0.807453
  C      5.067601    -1.511184    -0.364661
  C      5.762181    -0.247444    -0.291855
  C      5.228256     0.992303    -0.086684
  C      5.945131     2.238465     0.057848
  C      5.055064     3.238053     0.202305
  C      3.723693     2.681128     0.161779
  C      2.537827     3.356666     0.235112
  C      1.233988     2.750124     0.312794
  C      0.762990     1.511232     0.655758
  C     -0.650050     1.586585     0.627072
  C     -0.972411     2.865889     0.260907
  C     -2.191952     3.619228     0.125286
  C     -3.427080     3.043263     0.079053
  C     -4.693506     3.713125     0.164999
  C     -5.684500     2.805079     0.039227
  C     -5.098104     1.501164    -0.141081
  C     -5.762141     0.318082    -0.341122
  C     -5.200633    -1.011110    -0.395668
  C     -5.818742    -2.189313    -0.762134
  C     -4.906733    -3.241019    -0.554575
  C     -3.735880    -2.699493    -0.076299
  C     -2.507142    -3.372077     0.311946
  O     -0.169337    -3.581525     0.540630
  N      3.760590    -1.711267     0.038844
  N      3.873992     1.305176     0.038444
  O      0.179135     3.569532     0.062539
  N     -3.717022     1.667618    -0.046888
  N     -3.906853    -1.326799    -0.012355
  H     -1.395296    -1.079290    -1.213930
  H      1.258827    -1.184121    -1.221594
  H      4.579693    -4.726138    -0.915711
  H      6.535271    -2.882970    -1.227506
  H      7.021363     2.311672     0.055468
  H      5.259936     4.287824     0.341944
  H     -4.806609     4.767351     0.364098
  H     -6.747514     2.979862     0.090807
  H     -6.825110    -2.266721    -1.141182
  H     -5.068048    -4.288629    -0.752756
  H     -1.337023     0.809652     0.910579
  H      1.345212     0.663527     0.972634
  H      3.161221     0.752882    -0.414914
  N      2.179858    -4.894624     0.752640
  H      2.984727    -5.193961     1.277550
  H      1.294675    -5.298994     1.018004
  C      7.177902    -0.315291    -0.465720
  N      8.316286    -0.375321    -0.612087
  C      2.586232     4.781809     0.249425
  N      2.627222     5.930591     0.256911
  N     -2.066825     5.006305     0.104568
  H     -1.118325     5.347655     0.110751
  H     -2.645610     5.487770    -0.564816
  C     -7.175760     0.400352    -0.500706
  N     -8.316154     0.468769    -0.636863
  C     -2.622119    -4.651612     0.924599
  N     -2.711138    -5.691528     1.409035
  H     -3.379553    -0.749789     0.624249
  H      3.288344    -1.115875     0.701141
  H     -3.115194     1.080392    -0.605874
68
id_28_30_maxcontrast_3_O_NH_CNHH_CCN_CNHH SCF Done: -1931.23391426 A.U.
  C     -1.127082    -2.941278     0.135960
  C     -0.675518    -1.793450    -0.595391
  C      0.675428    -1.793487    -0.595511
  C      1.127056    -2.941307     0.135829
  C      2.344737    -3.508683     0.321810
  C      3.594482    -2.879748    -0.046948
  C      4.742385    -3.475129    -0.525026
  C      5.711112    -2.470360    -0.700438
  C      5.151573    -1.267927    -0.314678
  C      5.779807     0.029956    -0.237939
  C      5.171589     1.246479    -0.058532
  C      5.820774     2.519778     0.123600
  C      4.875786     3.479953     0.212882
  C      3.578693     2.875198     0.103634
  C      2.377722     3.520604     0.104450
  C      1.109612     2.854585     0.231146
  C      0.706262     1.609897     0.636327
  C     -0.706233     1.609904     0.636302
  C     -1.109563     2.854561     0.231008
  C     -2.377669     3.520569     0.104147
  C     -3.578643     2.875190     0.103341
  C     -4.875727     3.480018     0.212307
  C     -5.820746     2.519873     0.123073
  C     -5.171601     1.246512    -0.058732
  C     -5.779829     0.029986    -0.237984
  C     -5.151620    -1.267936    -0.314463
  C     -5.711186    -2.470423    -0.699935
  C     -4.742432    -3.475175    -0.524368
  C     -3.594532    -2.879702    -0.046445
  C     -2.344745    -3.508595     0.322309
  O     -0.000001    -3.617947     0.586165
  N      3.841975    -1.522985     0.051481
  N      3.800203     1.486123     0.001791
  O      0.000032     3.614823    -0.022366
  N     -3.800166     1.486077     0.001752
  N     -3.841992    -1.522913     0.051751
  H     -1.322428    -1.106116    -1.115399
  H      1.322264    -1.106187    -1.115658
  H      4.837734    -4.522348    -0.761857
  H      6.714281    -2.590915    -1.076853
  H      6.890016     2.639353     0.198364
  H      5.036175     4.530000     0.400352
  H     -5.036075     4.530107     0.399573
  H     -6.889994     2.639523     0.197653
  H     -6.714346    -2.591037    -1.076354
  H     -4.837778    -4.522431    -0.761049
  H     -1.343423     0.805026     0.957040
  H      1.343422     0.805025     0.957148
  H      3.173640     0.917925    -0.549613
  N      2.455120    -4.816993     0.790189
  H      3.201372    -4.966183     1.453232
  H      1.580753    -5.225966     1.080991
  C      7.199134     0.038930    -0.359731
  N      8.345149     0.046981    -0.463733
  N      2.358078     4.918912     0.040905
  H      2.935775     5.319162    -0.682102
  H      1.432898     5.315562     0.041403
  N     -2.358045     4.918897     0.040398
  H     -1.432840     5.315505     0.041009
  H     -2.935434     5.318957    -0.682971
  C     -7.199150     0.038962    -0.359886
  N     -8.345158     0.047010    -0.463952
  N     -2.455075    -4.816769     0.791079
  H     -1.580743    -5.225699     1.082016
  H     -3.201441    -4.965814     1.454027
  H     -3.317952    -0.921599     0.667311
  H      3.317712    -0.921677     0.666847
  H     -3.173720     0.917905    -0.549829
64
id_28_30_maxcontrast_3_O_NH_CNHH_CH_CCN SCF Done: -1820.53371535 A.U.
  C     -0.726615    -3.080569    -0.025593
  C     -0.411553    -1.891307    -0.739719
  C      0.933406    -1.724386    -0.709009
  C      1.494468    -2.827829     0.015327
  C      2.781226    -3.197433     0.284787
  C      3.959815    -2.410632    -0.026566
  C      5.222967    -2.845846    -0.368376
  C      6.031177    -1.712650    -0.563580
  C      5.262075    -0.586016    -0.329601
  C      5.675966     0.782224    -0.335336
  C      4.928535     1.905004    -0.211985
  C      5.420692     3.258959    -0.134537
  C      4.376682     4.108600    -0.059760
  C      3.149797     3.355182    -0.072514
  C      1.874562     3.833990    -0.038708
  C      0.723175     2.984636     0.131747
  C      0.518041     1.677057     0.479987
  C     -0.883701     1.493609     0.581023
  C     -1.463283     2.698898     0.293060
  C     -2.817879     3.192302     0.276346
  C     -3.932142     2.401867     0.195434
  C     -5.315596     2.817332     0.247450
  C     -6.094039     1.736388     0.052327
  C     -5.258234     0.569882    -0.119581
  C     -5.671632    -0.696309    -0.347453
  C     -4.902244    -1.899435    -0.431979
  C     -5.325692    -3.151655    -0.846301
  C     -4.255085    -4.047507    -0.698449
  C     -3.179705    -3.336989    -0.202356
  C     -1.860047    -3.819395     0.141636
  N      3.982546    -1.028751    -0.034287
  N      3.523654     1.988450    -0.111463
  N     -3.936544     1.025444     0.032039
  N     -3.574453    -2.023199    -0.068706
  H     -1.125459    -1.277272    -1.264691
  H      1.506457    -0.957923    -1.201698
  H      5.508646    -3.879286    -0.484085
  H      7.070056    -1.701211    -0.853693
  H      6.469346     3.514212    -0.114878
  H      4.444332     5.181285     0.041192
  H      2.986447     1.385820    -0.720148
  H      3.328222    -0.465799     0.486105
  H     -5.626421     3.835714     0.419590
  H     -7.172925     1.704044     0.041222
  H     -6.307019    -3.374148    -1.234764
  H     -4.234070    -5.091000    -0.968633
  H     -3.104246    -1.375378     0.543442
  H     -3.170548     0.581710    -0.453238
  H     -1.384325     0.599981     0.910952
  H      1.275393     0.950860     0.710084
  C     -3.004031     4.601840     0.357791
  N     -3.164847     5.738643     0.427338
  C      2.988627    -4.479994     0.866670
  N      3.157766    -5.521487     1.325927
  N      1.586789     5.185181    -0.224891
  H      0.758955     5.518564     0.245500
  H      2.366452     5.817078    -0.153144
  N     -1.780173    -5.116690     0.581453
  H     -2.546033    -5.464182     1.135223
  H     -0.864088    -5.447355     0.845050
  O     -0.487877     3.602829     0.012082
  O      0.464653    -3.621763     0.429447
  H     -6.737547    -0.828715    -0.482850
  H      6.742611     0.932417    -0.443722
68
id_28_30_maxcontrast_3_O_NH_CNOO_CCN_CNHH SCF Done: -2229.51381636 A.U.
  C     -1.000768    -3.144520    -0.015178
  C     -0.675086    -2.230090    -1.055038
  C      0.672481    -2.133033    -1.115605
  C      1.215773    -2.991519    -0.088417
  C      2.523588    -3.143689     0.257954
  C      3.583458    -2.423067    -0.446998
  C      4.221808    -2.701000    -1.629656
  C      5.159413    -1.667304    -1.871768
  C      5.071295    -0.773683    -0.829547
  C      5.782852     0.475160    -0.562340
  C      5.145258     1.607196    -0.133845
  C      5.710304     2.893101     0.215984
  C      4.700327     3.747055     0.480040
  C      3.443460     3.057767     0.325177
  C      2.187651     3.572365     0.431153
  C      0.996988     2.754387     0.371696
  C      0.704371     1.418352     0.436292
  C     -0.704064     1.303699     0.330177
  C     -1.200503     2.575775     0.213846
  C     -2.526451     3.133715     0.171483
  C     -3.710464     2.474832     0.086480
  C     -5.054678     3.019252     0.130053
  C     -5.930755     2.019623    -0.062022
  C     -5.207366     0.780016    -0.226240
  C     -5.743417    -0.457659    -0.422131
  C     -5.058388    -1.731831    -0.430066
  C     -5.560394    -2.975890    -0.760397
  C     -4.556859    -3.928460    -0.500778
  C     -3.452890    -3.252769    -0.033164
  C     -2.152048    -3.750744     0.384053
  O      0.185938    -3.600448     0.537399
  N      4.088263    -1.229072     0.018851
  N      3.776941     1.730619     0.020786
  O     -0.164507     3.450767     0.239867
  N     -3.849300     1.094108    -0.086326
  N     -3.755548    -1.908075    -0.017783
  H     -1.393903    -1.750694    -1.701070
  H      1.270334    -1.554620    -1.799688
  H      4.025902    -3.557721    -2.254906
  H      5.819279    -1.571524    -2.719185
  H      6.769950     3.090465     0.254500
  H      4.797073     4.772697     0.801639
  H     -5.277931     4.053766     0.324647
  H     -7.007392     2.087438    -0.065361
  H     -6.547310    -3.161911    -1.152598
  H     -4.606953    -4.990209    -0.681643
  H     -1.258580     0.384082     0.390598
  H      1.394168     0.606214     0.587614
  H      3.156083     1.114801    -0.480299
  N      2.905881    -3.945147     1.397669
  O      2.120579    -4.771823     1.834745
  O      4.012756    -3.733147     1.870529
  C      7.179171     0.534375    -0.809032
  N      8.309748     0.595231    -1.019672
  N      1.981676     4.934685     0.636922
  H      2.627586     5.543672     0.160339
  H      1.025710     5.234148     0.519230
  N     -2.603613     4.605481     0.216016
  O     -1.927457     5.218073    -0.582299
  O     -3.344752     5.110837     1.036725
  C     -7.157700    -0.522835    -0.610677
  N     -8.294172    -0.583360    -0.770064
  N     -2.121417    -4.872518     1.151012
  H     -1.220259    -5.205178     1.462333
  H     -2.919535    -5.090409     1.723365
  H     -3.257303    -1.248554     0.559877
  H      3.992828    -0.924489     0.975276
  H     -3.157625     0.588832    -0.621225
66
id_28_30_maxcontrast_3_O_NH_COH_CCN_CNHH SCF Done: -1970.97816751 A.U.
  C     -1.178733    -2.937122     0.103885
  C     -0.726259    -1.783181    -0.616150
  C      0.623892    -1.764506    -0.595592
  C      1.075480    -2.916384     0.129297
  C      2.287365    -3.477891     0.344222
  C      3.561854    -2.889701     0.024363
  C      4.719442    -3.523526    -0.368917
  C      5.705820    -2.540354    -0.558565
  C      5.147056    -1.311641    -0.262066
  C      5.790101    -0.020217    -0.231125
  C      5.197845     1.209559    -0.092319
  C      5.860612     2.481396     0.038224
  C      4.925740     3.454279     0.097976
  C      3.621585     2.859952     0.024445
  C      2.421718     3.508551     0.037515
  C      1.161329     2.837609     0.205177
  C      0.775521     1.580257     0.585289
  C     -0.637186     1.568099     0.621465
  C     -1.055271     2.820140     0.264428
  C     -2.323608     3.486723     0.189037
  C     -3.534684     2.879631     0.149470
  C     -4.818136     3.521411     0.227234
  C     -5.780753     2.583352     0.120519
  C     -5.158405     1.291691    -0.046587
  C     -5.786108     0.090331    -0.241206
  C     -5.176727    -1.217641    -0.326883
  C     -5.749000    -2.406471    -0.734080
  C     -4.793719    -3.426303    -0.567947
  C     -3.642339    -2.852432    -0.073638
  C     -2.398395    -3.497891     0.292194
  O     -0.048768    -3.614505     0.556219
  N      3.817821    -1.529489     0.058449
  N      3.827860     1.464335    -0.032433
  O      0.039894     3.600034     0.007270
  N     -3.780803     1.496914     0.038576
  N     -3.873595    -1.494585     0.044701
  H     -1.373555    -1.101979    -1.143837
  H      1.270054    -1.066804    -1.101870
  H      4.816536    -4.585386    -0.523467
  H      6.723128    -2.693139    -0.881486
  H      6.931397     2.593928     0.100915
  H      5.106005     4.507466     0.248134
  H     -4.944537     4.581777     0.373816
  H     -6.848735     2.729616     0.157790
  H     -6.750649    -2.508896    -1.119742
  H     -4.901616    -4.468110    -0.823005
  H     -1.260030     0.748744     0.933767
  H      1.424596     0.771916     0.868602
  H      3.204412     0.895643    -0.587472
  O      2.380493    -4.735795     0.860627
  H      1.497259    -5.121565     0.862146
  C      7.209918    -0.032085    -0.352449
  N      8.355828    -0.039253    -0.455559
  N      2.380362     4.903455    -0.043424
  H      3.046405     5.307392    -0.683500
  H      1.456035     5.274922    -0.192254
  O     -2.311768     4.851430     0.143151
  H     -1.456721     5.168129     0.448903
  C     -7.204515     0.122252    -0.376744
  N     -8.348956     0.145928    -0.491587
  N     -2.519686    -4.801264     0.763725
  H     -1.656564    -5.213620     1.081663
  H     -3.289439    -4.952607     1.398430
  H     -3.346944    -0.908957     0.673284
  H      3.297438    -0.902987     0.652024
  H     -3.163755     0.925587    -0.520931
66
id_28_30_maxcontrast_3_O_O_CCHHH_CCN_CCN SCF Done: -2012.61356757 A.U.
  C     -1.379534    -2.777749     0.020654
  C     -0.878474    -1.620160    -0.662893
  C      0.469600    -1.716394    -0.689874
  C      0.850163    -2.932954    -0.023990
  C      2.020449    -3.581248     0.186654
  C      3.321138    -3.034811    -0.112025
  C      4.485492    -3.752743    -0.359595
  C      5.523491    -2.844292    -0.560042
  C      4.998704    -1.567858    -0.412116
  C      5.724094    -0.330533    -0.443690
  C      5.272968     0.933379    -0.221770
  C      5.997396     2.166176    -0.234205
  C      5.126309     3.158779     0.027221
  C      3.831284     2.569489     0.198499
  C      2.643233     3.194897     0.418887
  C      1.341486     2.595271     0.565966
  C      0.847574     1.375559     0.933806
  C     -0.565768     1.485355     0.901937
  C     -0.862033     2.768006     0.511849
  C     -2.039903     3.565085     0.284876
  C     -3.274712     3.048320     0.050704
  C     -4.495173     3.788712    -0.211001
  C     -5.496286     2.926730    -0.448958
  C     -4.979157     1.580001    -0.338727
  C     -5.712089     0.431523    -0.494796
  C     -5.288189    -0.930155    -0.329093
  C     -6.034032    -2.072458    -0.271778
  C     -5.139015    -3.131800    -0.021795
  C     -3.889493    -2.590208     0.047144
  C     -2.630986    -3.240872     0.298967
  O     -0.318082    -3.536028     0.395664
  N      3.654625    -1.700777    -0.161698
  O      3.950032     1.208785     0.061487
  O      0.308233     3.437153     0.318111
  N     -3.647066     1.703119    -0.032107
  O     -3.962781    -1.232558    -0.142142
  H     -1.493034    -0.856879    -1.109824
  H      1.148815    -1.035570    -1.177700
  H      4.556759    -4.826399    -0.405724
  H      6.554842    -3.068131    -0.780033
  H      7.055119     2.242316    -0.429389
  H      5.319471     4.217304     0.091742
  H     -4.571169     4.862446    -0.213365
  H     -6.524529     3.154974    -0.679773
  H     -7.104278    -2.125334    -0.383058
  H     -5.371882    -4.177362     0.095256
  H     -1.262196     0.720983     1.203550
  H      1.422936     0.521856     1.248777
  C      7.121903    -0.440313    -0.726747
  N      8.244417    -0.525428    -0.955216
  C      2.691583     4.622455     0.461483
  N      2.752245     5.769443     0.494337
  C     -7.095803     0.588995    -0.799241
  N     -8.213686     0.705142    -1.043715
  C     -2.730350    -4.544241     0.871712
  N     -2.833736    -5.596167     1.323180
  H      3.056669    -0.930821     0.089560
  H     -3.030981     0.914346     0.058006
  C     -1.801000     5.053817     0.260627
  H     -1.275099     5.373309     1.162014
  H     -1.167156     5.330167    -0.584468
  H     -2.725225     5.618881     0.190292
  C      2.003178    -4.979731     0.745050
  H      0.997790    -5.286944     1.016752
  H      2.381865    -5.687569     0.002791
  H      2.646174    -5.051900     1.623945
62
id_28_30_maxcontrast_3_O_O_CCN_CCN_CCN SCF Done: -2118.44604353 A.U.
  C     -1.373328    -2.813159    -0.062943
  C     -0.919293    -1.601701    -0.677100
  C      0.433154    -1.639425    -0.705121
  C      0.847226    -2.876321    -0.110284
  C      2.054473    -3.474888     0.090762
  C      3.365974    -2.920374    -0.132869
  C      4.540717    -3.640533    -0.306890
  C      5.581550    -2.729374    -0.468451
  C      5.043576    -1.452883    -0.372507
  C      5.760652    -0.210664    -0.411087
  C      5.291091     1.051284    -0.221867
  C      5.997772     2.294707    -0.259644
  C      5.110004     3.279888    -0.031354
  C      3.822846     2.674904     0.150308
  C      2.626465     3.284758     0.363397
  C      1.346439     2.649067     0.546521
  C      0.910603     1.425263     0.970063
  C     -0.507643     1.475554     0.961318
  C     -0.853093     2.728092     0.528396
  C     -2.081333     3.445005     0.295774
  C     -3.318566     2.908418     0.069037
  C     -4.529503     3.664881    -0.181325
  C     -5.537049     2.804949    -0.399748
  C     -5.023269     1.456523    -0.290197
  C     -5.749571     0.306918    -0.431790
  C     -5.306561    -1.050268    -0.300750
  C     -6.036971    -2.204339    -0.247014
  C     -5.123785    -3.254640    -0.044266
  C     -3.877907    -2.695870    -0.000015
  C     -2.606168    -3.333303     0.194153
  O     -0.278517    -3.552893     0.265079
  N      3.688512    -1.585811    -0.185047
  O      3.962557     1.312777     0.043878
  O      0.275604     3.437722     0.281437
  N     -3.677762     1.577265    -0.003005
  O     -3.973669    -1.337278    -0.156734
  H     -1.562398    -0.839170    -1.082989
  H      1.087358    -0.904965    -1.146210
  H      4.606906    -4.716209    -0.318268
  H      6.624013    -2.951566    -0.629231
  H      7.055895     2.381723    -0.448335
  H      5.285815     4.342722     0.008266
  H     -4.565993     4.742465    -0.187760
  H     -6.566653     3.036122    -0.622088
  H     -7.109104    -2.270240    -0.331727
  H     -5.339386    -4.305547     0.056843
  H     -1.172049     0.701100     1.307092
  H      1.528997     0.613322     1.313442
  C      2.043657    -4.825169     0.560231
  N      2.078618    -5.913133     0.926123
  C      7.164221    -0.312786    -0.666737
  N      8.291347    -0.391493    -0.872705
  C      2.651060     4.713325     0.373405
  N      2.715108     5.860093     0.379809
  C     -1.987761     4.869611     0.251027
  N     -1.948733     6.017250     0.212800
  C     -7.144176     0.452709    -0.701043
  N     -8.268222     0.556192    -0.916361
  C     -2.679849    -4.670304     0.689849
  N     -2.790988    -5.744702     1.080065
  H      3.076104    -0.810183     0.007435
  H     -3.066383     0.789063     0.125069
64
id_28_30_maxcontrast_3_O_O_CCN_CCN_CNHH SCF Done: -2044.72074029 A.U.
  C     -1.232781    -2.818116    -0.046162
  C     -0.812712    -1.667567    -0.769360
  C      0.544877    -1.642844    -0.767420
  C      1.001755    -2.799245    -0.053752
  C      2.230472    -3.327448     0.222737
  C      3.523490    -2.739304    -0.039531
  C      4.730326    -3.405653    -0.174444
  C      5.730599    -2.449914    -0.375371
  C      5.132342    -1.200112    -0.345194
  C      5.777787     0.082434    -0.425920
  C      5.227197     1.321108    -0.265452
  C      5.871614     2.597243    -0.283982
  C      4.926276     3.535060    -0.066010
  C      3.670054     2.878534     0.080704
  C      2.439507     3.436144     0.234621
  C      1.224219     2.698801     0.468664
  C      0.880898     1.446618     0.896832
  C     -0.536329     1.401769     0.941001
  C     -0.983018     2.632916     0.542246
  C     -2.257026     3.287345     0.381912
  C     -3.478133     2.702214     0.188440
  C     -4.731821     3.406268     0.012756
  C     -5.702843     2.505966    -0.213307
  C     -5.118345     1.182870    -0.184895
  C     -5.782361     0.004570    -0.387846
  C     -5.250669    -1.327118    -0.346475
  C     -5.884941    -2.531913    -0.463454
  C     -4.901665    -3.524887    -0.281192
  C     -3.717329    -2.879821    -0.070650
  C     -2.420922    -3.431160     0.215334
  O     -0.099259    -3.481152     0.375319
  N      3.783959    -1.393752    -0.156815
  O      3.887621     1.508586    -0.029641
  O      0.087415     3.418360     0.257547
  N     -3.774100     1.359079     0.078656
  O     -3.917365    -1.524139    -0.113515
  H     -1.473247    -0.971279    -1.260622
  H      1.177773    -0.923922    -1.261247
  H      4.850101    -4.476125    -0.131914
  H      6.784377    -2.627555    -0.516641
  H      6.930478     2.736552    -0.429292
  H      5.071494     4.599970     0.020024
  H     -4.822861     4.479890     0.055284
  H     -6.749248     2.693570    -0.394425
  H     -6.936225    -2.669993    -0.655157
  H     -5.028743    -4.593579    -0.328458
  H     -1.133853     0.573718     1.285201
  H      1.562662     0.669415     1.195770
  C      2.242170    -4.622575     0.820559
  N      2.249664    -5.670755     1.293826
  C      7.183566     0.060729    -0.667978
  N      8.316533     0.049113    -0.863977
  N      2.317642     4.822161     0.194875
  H      2.838186     5.289222    -0.530465
  H      1.372997     5.165943     0.271653
  C     -2.217136     4.714754     0.369492
  N     -2.180600     5.863739     0.357177
  C     -7.183099     0.082576    -0.647537
  N     -8.312141     0.130041    -0.857765
  N     -2.432593    -4.717415     0.715860
  H     -1.525569    -5.111595     0.918607
  H     -3.137269    -4.923815     1.406706
  H      3.132051    -0.640113    -0.017396
  H     -3.115067     0.599527     0.125635
60
id_28_30_maxcontrast_3_O_O_CF_CCN_CCN SCF Done: -2132.49271812 A.U.
  C     -1.593969    -2.727287    -0.068307
  C     -1.099977    -1.523956    -0.670451
  C      0.251036    -1.601800    -0.693729
  C      0.621500    -2.852608    -0.105656
  C      1.801603    -3.478238     0.108071
  C      3.147280    -3.031858    -0.060580
  C      4.260387    -3.858678    -0.137637
  C      5.383090    -3.045906    -0.274513
  C      4.953327    -1.724676    -0.263248
  C      5.771504    -0.547160    -0.333563
  C      5.392019     0.752320    -0.201461
  C      6.174400     1.946338    -0.287793
  C      5.347280     2.994519    -0.108782
  C      4.026583     2.478665     0.095457
  C      2.863799     3.156435     0.293195
  C      1.564491     2.579374     0.519068
  C      1.099848     1.378898     0.983088
  C     -0.313311     1.473534     1.004788
  C     -0.624775     2.726313     0.545851
  C     -1.833211     3.451846     0.305603
  C     -3.094464     3.015590     0.095791
  C     -4.227907     3.877454    -0.153166
  C     -5.311749     3.110275    -0.361411
  C     -4.925167     1.720394    -0.247562
  C     -5.754802     0.637069    -0.382309
  C     -5.414340    -0.750612    -0.258890
  C     -6.214428    -1.856765    -0.211420
  C     -5.365866    -2.967550    -0.033282
  C     -4.087512    -2.491190     0.007606
  C     -2.848662    -3.196665     0.188604
  O     -0.527984    -3.507923     0.255754
  N      3.585394    -1.732499    -0.142929
  O      4.082448     1.108037     0.043406
  O      0.517241     3.398428     0.256736
  N     -3.576729     1.712585     0.028489
  O     -4.100698    -1.126061    -0.129865
  H     -1.718708    -0.739637    -1.072370
  H      0.927498    -0.880631    -1.123854
  H      4.229585    -4.934512    -0.101684
  H      6.409724    -3.361466    -0.366793
  H      7.236593     1.959936    -0.473258
  H      5.589140     4.045103    -0.113607
  H     -4.165014     4.952917    -0.167697
  H     -6.316903     3.433309    -0.580936
  H     -7.289236    -1.853588    -0.286477
  H     -5.647087    -4.004043     0.054624
  H     -0.998762     0.727912     1.371495
  H      1.700905     0.556425     1.332251
  F      1.728913    -4.746211     0.536598
  C      7.166314    -0.766782    -0.556083
  N      8.287771    -0.939916    -0.734121
  C      2.948861     4.580927     0.241267
  N      3.053888     5.723952     0.196763
  F     -1.650638     4.785624     0.238423
  C     -7.131710     0.900911    -0.638113
  N     -8.245083     1.103232    -0.842767
  C     -2.977693    -4.531918     0.673556
  N     -3.123452    -5.605783     1.055429
  H      3.028470    -0.898594    -0.050748
  H     -3.053936     0.868029     0.185631
60
id_28_30_maxcontrast_3_O_O_CH_CCN_CCN SCF Done: -1934.01413262 A.U.
  C     -1.723054    -2.663650    -0.091110
  C     -1.187569    -1.455780    -0.646354
  C      0.159505    -1.574292    -0.656608
  C      0.498111    -2.859043    -0.116109
  C      1.638854    -3.545934     0.103554
  C      3.004169    -3.155796    -0.015982
  C      4.090622    -4.027604    -0.016725
  C      5.253686    -3.274153    -0.136865
  C      4.882523    -1.934610    -0.186502
  C      5.755037    -0.799373    -0.257271
  C      5.436172     0.520952    -0.157244
  C      6.274174     1.674105    -0.252247
  C      5.494158     2.764157    -0.103982
  C      4.149602     2.314647     0.090206
  C      3.014147     3.045237     0.267449
  C      1.693026     2.524811     0.493910
  C      1.183174     1.342194     0.957178
  C     -0.225167     1.483082     0.958282
  C     -0.500966     2.744986     0.494053
  C     -1.661812     3.532913     0.247156
  C     -2.947637     3.147106     0.077769
  C     -4.051295     4.049450    -0.180403
  C     -5.178369     3.334924    -0.332399
  C     -4.852732     1.931384    -0.184214
  C     -5.731890     0.884922    -0.288384
  C     -5.452993    -0.517506    -0.174857
  C     -6.303392    -1.585442    -0.117804
  C     -5.504286    -2.737627     0.017879
  C     -4.203511    -2.322514     0.027157
  C     -2.995307    -3.087823     0.161964
  O     -0.687468    -3.490757     0.198959
  N      3.510905    -1.882515    -0.123900
  O      4.141612     0.942565     0.059564
  O      0.675163     3.377971     0.223210
  N     -3.501371     1.872093     0.069579
  O     -4.156097    -0.956692    -0.089224
  H     -1.779181    -0.637070    -1.019295
  H      0.860283    -0.853461    -1.046152
  H      4.014823    -5.100981     0.052674
  H      6.268544    -3.635701    -0.175392
  H      7.338433     1.635066    -0.421398
  H      5.786103     3.801768    -0.122500
  H     -3.940204     5.121243    -0.236634
  H     -6.172518     3.697530    -0.539802
  H     -7.378514    -1.530501    -0.162283
  H     -5.832056    -3.760960     0.098372
  H     -0.937192     0.758436     1.315852
  H      1.755168     0.500081     1.308792
  C      7.143120    -1.087413    -0.442101
  N      8.259429    -1.315066    -0.589154
  C      3.155943     4.463654     0.191065
  N      3.297547     5.602053     0.126734
  C     -7.101622     1.208899    -0.515738
  N     -8.209172     1.459827    -0.696392
  C     -3.173391    -4.431970     0.605070
  N     -3.351784    -5.512152     0.954164
  H      2.988069    -1.022618    -0.093370
  H     -3.010170     1.009292     0.229601
  H     -1.467159     4.592268     0.137992
  H      1.494840    -4.570128     0.427454
62
id_28_30_maxcontrast_3_O_O_CH_CCN_CNOO SCF Done: -2158.54119554 A.U.
  C     -2.079012    -2.436085     0.068134
  C     -1.475206    -1.372903    -0.695019
  C     -0.148054    -1.609457    -0.744333
  C      0.109235    -2.839337    -0.045763
  C      1.182732    -3.626430     0.152766
  C      2.561914    -3.413479    -0.161616
  C      3.511668    -4.411289    -0.348262
  C      4.733539    -3.800133    -0.620682
  C      4.535340    -2.426119    -0.568598
  C      5.545450    -1.409762    -0.651993
  C      5.430200    -0.080728    -0.394840
  C      6.436044     0.934434    -0.361398
  C      5.855414     2.087406     0.017943
  C      4.450311     1.826809     0.199892
  C      3.416511     2.628777     0.550558
  C      2.030884     2.250203     0.682368
  C      1.364821     1.162455     1.166071
  C     -0.019283     1.427051     0.994407
  C     -0.115572     2.665204     0.412881
  C     -1.148824     3.565274     0.009900
  C     -2.463512     3.354624    -0.217341
  C     -3.398828     4.386536    -0.622590
  C     -4.614623     3.841619    -0.782972
  C     -4.520921     2.423717    -0.496136
  C     -5.545383     1.517988    -0.571606
  C     -5.481454     0.102779    -0.338038
  C     -6.467115    -0.839587    -0.306455
  C     -5.845235    -2.078039    -0.039956
  C     -4.507797    -1.834033     0.081884
  C     -3.380196    -2.675985     0.380139
  O     -1.100160    -3.295290     0.436729
  N      3.203093    -2.207908    -0.310179
  O      4.226537     0.493935    -0.051220
  O      1.137329     3.155887     0.215899
  N     -3.209078     2.182241    -0.156384
  O     -4.271123    -0.490756    -0.099759
  H     -2.017690    -0.566159    -1.157564
  H      0.593307    -1.020371    -1.260524
  H      3.308766    -5.469272    -0.303160
  H      5.677911    -4.281744    -0.816782
  H      7.474602     0.764296    -0.597474
  H      6.309742     3.052490     0.145708
  H     -3.117312     5.418680    -0.763032
  H     -5.528431     4.329487    -1.082637
  H     -7.516753    -0.653794    -0.463554
  H     -6.309576    -3.043821     0.039030
  H     -0.832499     0.802477     1.323638
  H      1.810371     0.303362     1.640962
  H      0.963833    -4.588851     0.600816
  C      6.859555    -1.862041    -0.991197
  N      7.915308    -2.222518    -1.264146
  N      3.708965     4.038682     0.841763
  O      4.644000     4.571774     0.270242
  O      2.992703     4.585303     1.652630
  H     -0.800380     4.575718    -0.161954
  C     -6.834869     2.017266    -0.916749
  N     -7.879613     2.410358    -1.193109
  N     -3.694112    -3.929911     1.076651
  O     -2.987089    -4.258166     2.003237
  O     -4.658205    -4.557825     0.678153
  H      2.808333    -1.297193    -0.134048
  H     -2.874528     1.278781     0.132721
56
id_28_30_maxcontrast_3_O_O_CH_CH_CH SCF Done: -1565.12372176 A.U.
  C      0.829075     2.868984    -0.051543
  C      0.405508     1.590261    -0.555144
  C     -0.943144     1.560933    -0.545896
  C     -1.410657     2.819818    -0.036287
  C     -2.638099     3.333764     0.191775
  C     -3.902633     2.692939     0.081311
  C     -5.160736     3.235403     0.105921
  C     -6.074798     2.174821    -0.036311
  C     -5.341358     1.020136    -0.127970
  C     -5.766458    -0.329075    -0.248772
  C     -5.031672    -1.467538    -0.188092
  C     -5.538132    -2.815778    -0.346628
  C     -4.513374    -3.679778    -0.245140
  C     -3.290574    -2.937441    -0.005694
  C     -2.054779    -3.478145     0.129938
  C     -0.825032    -2.802434     0.378648
  C     -0.460146    -1.572678     0.867022
  C      0.953856    -1.523613     0.846739
  C      1.386217    -2.724230     0.351036
  C      2.657257    -3.314738     0.089696
  C      3.843360    -2.689826    -0.039109
  C      5.145055    -3.259296    -0.257537
  C      6.036488    -2.253625    -0.325065
  C      5.327913    -1.015781    -0.167832
  C      5.791828     0.248519    -0.208016
  C      5.072030     1.474960    -0.114128
  C      5.595516     2.761420    -0.062379
  C      4.527879     3.652846     0.054013
  C      3.346489     2.917192     0.055536
  C      2.025857     3.452683     0.165046
  N     -3.669602    -1.604766     0.027523
  N      3.703056     1.593995    -0.048898
  O      3.988140    -1.318402     0.018148
  O     -4.005491     1.331873    -0.060377
  O     -0.309615     3.593340     0.231088
  O      0.303408    -3.507987     0.077741
  H     -2.675715     4.369983     0.504049
  H      1.984301     4.490430     0.473985
  H      1.056880     0.810564    -0.915124
  H     -1.583847     0.766714    -0.889660
  H      2.662839    -4.389301    -0.039859
  H     -5.382482     4.285509     0.206643
  H     -7.150921     2.232651    -0.058444
  H     -6.577238    -3.044549    -0.527472
  H     -4.548434    -4.755757    -0.320821
  H     -3.053650    -0.820887     0.153122
  H      5.330771    -4.318421    -0.342753
  H      7.101415    -2.321387    -0.484007
  H      6.646310     3.002220    -0.099776
  H      4.579268     4.728275     0.118709
  H      3.087201     0.798252    -0.016426
  H     -1.976516    -4.549130    -0.004670
  H      1.585500    -0.726605     1.200258
  H     -1.118622    -0.812560     1.252816
  H      6.862556     0.348396    -0.332468
  H     -6.831764    -0.453807    -0.392128
68
id_28_30_maxcontrast_3_O_O_CNHH_CCHHH_CCN SCF Done: -1938.87012677 A.U.
  C     -1.525182    -2.635137    -0.006779
  C     -1.035444    -1.542567    -0.789422
  C      0.318573    -1.651557    -0.844664
  C      0.700659    -2.792896    -0.091653
  C      1.854694    -3.483436     0.138107
  C      3.185357    -3.037855    -0.214183
  C      4.255871    -3.845167    -0.559777
  C      5.364085    -3.016441    -0.756593
  C      4.968699    -1.705997    -0.516838
  C      5.806828    -0.534046    -0.521075
  C      5.400514     0.721075    -0.230424
  C      6.135621     1.953776    -0.173231
  C      5.284707     2.946438     0.137977
  C      3.976054     2.374189     0.271950
  C      2.800972     3.020144     0.503071
  C      1.477931     2.451665     0.600476
  C      0.933426     1.260742     0.983269
  C     -0.476359     1.407118     0.894671
  C     -0.719232     2.682827     0.450081
  C     -1.866663     3.496115     0.152077
  C     -3.135858     3.038362    -0.047217
  C     -4.277832     3.891915    -0.288379
  C     -5.354588     3.123953    -0.524877
  C     -4.975307     1.726197    -0.427772
  C     -5.788840     0.640575    -0.555023
  C     -5.391543    -0.720139    -0.352047
  C     -6.157151    -1.851006    -0.256314
  C     -5.287589    -2.926498     0.023951
  C     -4.026765    -2.412152     0.073373
  C     -2.773999    -3.068427     0.347645
  O     -0.457159    -3.366226     0.407150
  N      3.629804    -1.741330    -0.204778
  O      4.070462     1.024585     0.076284
  O      0.477189     3.315415     0.279365
  N     -3.614208     1.739930    -0.130500
  O     -4.070066    -1.062847    -0.155916
  H     -1.654551    -0.802095    -1.266347
  H      0.993970    -1.006368    -1.384540
  H      4.207521    -4.914182    -0.688198
  H      6.353140    -3.331644    -1.043578
  H      7.192014     2.051397    -0.357184
  H      5.497766     3.996442     0.255772
  H     -4.218273     4.966500    -0.251420
  H     -6.352450     3.476202    -0.724383
  H     -7.227826    -1.897259    -0.359207
  H     -5.543961    -3.962631     0.171828
  H     -1.209474     0.671561     1.179058
  H      1.471209     0.399122     1.342843
  N      1.783788    -4.738058     0.685603
  H      2.555423    -5.037728     1.258231
  H      0.870514    -5.061016     0.967222
  C      2.883148     4.442873     0.601874
  N      2.965103     5.587064     0.679136
  N     -1.660186     4.898667     0.018079
  H     -0.838756     5.206517     0.520844
  H     -1.556409     5.181144    -0.949228
  C     -2.861459    -4.320821     1.017710
  N     -2.938215    -5.338626     1.549415
  H      3.102282    -0.929077     0.075207
  H     -3.076344     0.899138    -0.017327
  C      7.254606    -0.779687    -0.859670
  H      7.710954    -1.456017    -0.133507
  H      7.341991    -1.244958    -1.843799
  H      7.838961     0.135589    -0.875603
  C     -7.256328     0.809778    -0.860736
  H     -7.875123     0.514143    -0.008182
  H     -7.508972     1.835759    -1.111486
  H     -7.549257     0.185031    -1.708110
68
id_28_30_maxcontrast_3_O_O_CNHH_CCN_CCHHH SCF Done: -1938.87341570 A.U.
  C     -1.421728    -2.823271     0.126258
  C     -0.985841    -1.674051    -0.623302
  C      0.365075    -1.700332    -0.696840
  C      0.826232    -2.853152     0.010781
  C      2.028144    -3.460541     0.191651
  C      3.317794    -2.910570    -0.158486
  C      4.453408    -3.627587    -0.496857
  C      5.499711    -2.716364    -0.674224
  C      4.997395    -1.447870    -0.432151
  C      5.732794    -0.210183    -0.418915
  C      5.285777     1.046590    -0.150041
  C      6.031326     2.268905    -0.115004
  C      5.171449     3.264102     0.162082
  C      3.853682     2.705047     0.298036
  C      2.668543     3.326488     0.483742
  C      1.397535     2.656563     0.573289
  C      0.936445     1.418253     0.929838
  C     -0.478010     1.461722     0.861854
  C     -0.817976     2.723391     0.448220
  C     -2.027055     3.449650     0.161172
  C     -3.266568     2.902063    -0.008165
  C     -4.476699     3.651546    -0.219135
  C     -5.495904     2.795612    -0.430746
  C     -4.986856     1.448858    -0.340732
  C     -5.734742     0.298902    -0.459332
  C     -5.309053    -1.056463    -0.263664
  C     -6.047355    -2.200348    -0.157900
  C     -5.142302    -3.241310     0.133879
  C     -3.888701    -2.697358     0.175673
  C     -2.633568    -3.330989     0.457449
  O     -0.288136    -3.513009     0.498545
  N      3.663253    -1.580722    -0.135372
  O      3.972130     1.328261     0.130216
  O      0.324709     3.450421     0.286823
  N     -3.643822     1.557312    -0.079125
  O     -3.982243    -1.344833    -0.074360
  H     -1.650139    -0.963331    -1.085249
  H      0.995324    -1.005369    -1.229663
  H      4.487744    -4.696634    -0.626701
  H      6.519194    -2.936139    -0.947160
  H      7.092494     2.334053    -0.293411
  H      5.410786     4.309505     0.255484
  H     -4.536896     4.726883    -0.171399
  H     -6.532855     3.031862    -0.607734
  H     -7.118038    -2.263128    -0.260165
  H     -5.379550    -4.280639     0.287266
  H     -1.147485     0.662517     1.130788
  H      1.538787     0.589001     1.258733
  N      2.070117    -4.756792     0.686001
  H      2.817095    -4.948713     1.335854
  H      1.176596    -5.129115     0.967425
  C      7.128209    -0.316933    -0.704997
  N      8.251225    -0.398669    -0.936178
  N     -1.891309     4.841090     0.064469
  H     -0.939480     5.159818     0.147067
  H     -2.353093     5.256443    -0.729705
  C     -7.121581     0.460267    -0.733840
  N     -8.244758     0.581866    -0.954737
  H      3.070230    -0.816434     0.144048
  H     -3.040908     0.757775     0.011391
  C      2.611931     4.832038     0.550547
  H      2.098959     5.234741    -0.325751
  H      2.052898     5.155337     1.430623
  H      3.599814     5.281348     0.596141
  C     -2.727843    -4.681867     1.119981
  H     -3.098759    -5.438254     0.421063
  H     -1.755098    -5.008858     1.476763
  H     -3.414241    -4.652822     1.968369
64
id_28_30_maxcontrast_3_O_O_CNHH_CCN_CCN SCF Done: -2044.72118252 A.U.
  C     -1.434754    -2.724271    -0.020305
  C     -0.952625    -1.592281    -0.747674
  C      0.404919    -1.677200    -0.788515
  C      0.794767    -2.840629    -0.074562
  C      1.960039    -3.519322     0.148164
  C      3.280701    -3.021162    -0.152538
  C      4.404430    -3.773709    -0.459477
  C      5.477986    -2.894421    -0.612774
  C      5.004100    -1.609079    -0.388529
  C      5.766008    -0.391455    -0.379635
  C      5.332679     0.876703    -0.146672
  C      6.069253     2.102112    -0.141279
  C      5.199825     3.103780     0.094689
  C      3.897002     2.526797     0.237264
  C      2.705105     3.158175     0.420535
  C      1.400775     2.563328     0.552759
  C      0.893116     1.359349     0.955566
  C     -0.518246     1.471795     0.903439
  C     -0.800686     2.737477     0.457560
  C     -1.976886     3.521220     0.187950
  C     -3.235692     3.013173     0.026549
  C     -4.431924     3.792174    -0.144450
  C     -5.473315     2.961335    -0.353344
  C     -4.989703     1.603481    -0.307267
  C     -5.757736     0.468547    -0.448921
  C     -5.346902    -0.896471    -0.306793
  C     -6.093414    -2.039366    -0.241484
  C     -5.196299    -3.101642    -0.010567
  C     -3.943565    -2.564286     0.042103
  C     -2.679335    -3.201403     0.290385
  O     -0.357823    -3.452129     0.381486
  N      3.660492    -1.703003    -0.125685
  O      4.007993     1.164615     0.111436
  O      0.372722     3.398695     0.252158
  N     -3.641607     1.678816    -0.065105
  O     -4.018457    -1.205304    -0.143912
  H     -1.578036    -0.853249    -1.218932
  H      1.074137    -1.007289    -1.305642
  H      4.414560    -4.842971    -0.593517
  H      6.496322    -3.143895    -0.863616
  H      7.131712     2.168504    -0.312915
  H      5.401217     4.160942     0.158262
  H     -4.469201     4.867206    -0.070691
  H     -6.508609     3.222707    -0.502675
  H     -7.165683    -2.089142    -0.333260
  H     -5.429905    -4.147039     0.107123
  H     -1.225480     0.720868     1.212932
  H      1.458689     0.512799     1.306130
  N      1.906472    -4.796956     0.639805
  H      2.668050    -5.105929     1.221016
  H      0.994636    -5.156591     0.878064
  C      7.164254    -0.529403    -0.641312
  N      8.288145    -0.638611    -0.852669
  C      2.748105     4.586145     0.433997
  N      2.787878     5.734619     0.440647
  N     -1.782843     4.898899     0.105994
  H     -0.824377     5.198247     0.191934
  H     -2.262913     5.364530    -0.647358
  C     -7.146009     0.657705    -0.697776
  N     -8.269868     0.802750    -0.898831
  C     -2.743185    -4.488600     0.896662
  N     -2.797457    -5.532533     1.376985
  H      3.082541    -0.924002     0.145685
  H     -3.048366     0.867824    -0.032361
62
id_28_30_maxcontrast_3_O_O_CNHH_CCN_CF SCF Done: -2058.75671518 A.U.
  C     -1.205655    -2.780023     0.019365
  C     -0.764468    -1.609561    -0.683239
  C      0.589205    -1.641735    -0.721571
  C      1.028744    -2.814527    -0.035301
  C      2.227660    -3.420529     0.178927
  C      3.516924    -2.837518    -0.107098
  C      4.694330    -3.508169    -0.397223
  C      5.706799    -2.553631    -0.543745
  C      5.141461    -1.305556    -0.333086
  C      5.803823    -0.027820    -0.331606
  C      5.257649     1.200105    -0.120035
  C      5.883259     2.489115    -0.120562
  C      4.929631     3.413295     0.102058
  C      3.682238     2.724578     0.242961
  C      2.457871     3.258146     0.409817
  C      1.177456     2.641391     0.560057
  C      0.720639     1.431388     1.003046
  C     -0.691300     1.476647     0.918862
  C     -1.021073     2.710037     0.418045
  C     -2.233337     3.419655     0.105911
  C     -3.460514     2.835305    -0.032753
  C     -4.707136     3.526691    -0.215972
  C     -5.695988     2.620853    -0.365882
  C     -5.122343     1.300890    -0.275851
  C     -5.808301     0.108210    -0.360933
  C     -5.282560    -1.213748    -0.191253
  C     -5.924633    -2.414409    -0.064733
  C     -4.930955    -3.392284     0.142309
  C     -3.728889    -2.746663     0.120980
  C     -2.423784    -3.281975     0.316091
  O     -0.099426    -3.491018     0.401305
  N      3.805128    -1.495326    -0.081667
  O      3.911612     1.368007     0.126234
  O      0.122139     3.420372     0.204809
  N     -3.779828     1.474549    -0.060901
  O     -3.926301    -1.403903    -0.085395
  H     -1.414894    -0.881857    -1.138960
  H      1.233344    -0.934411    -1.220007
  H      4.779872    -4.574924    -0.523284
  H      6.743032    -2.731346    -0.782422
  H      6.937158     2.645667    -0.285621
  H      5.037307     4.483695     0.159416
  H     -4.815093     4.599238    -0.185892
  H     -6.748963     2.807571    -0.503349
  H     -6.991915    -2.556073    -0.104386
  H     -5.065065    -4.450338     0.290411
  H     -1.369602     0.706184     1.244370
  H      1.318927     0.623306     1.388441
  N      2.257660    -4.723061     0.647559
  H      2.988860    -4.933705     1.309051
  H      1.356883    -5.106023     0.891957
  C      7.209923    -0.047821    -0.578605
  N      8.341751    -0.060089    -0.778092
  F      2.413371     4.609027     0.403859
  N     -2.109126     4.801193    -0.033785
  H     -1.160651     5.138791     0.010836
  H     -2.624671     5.208540    -0.797588
  C     -7.212359     0.181732    -0.574878
  N     -8.349486     0.233570    -0.745882
  F     -2.453608    -4.521202     0.861738
  H      3.174746    -0.758307     0.187939
  H     -3.129948     0.707625    -0.042170
62
id_28_30_maxcontrast_3_O_O_CNHH_CCN_CH SCF Done: -1860.27535809 A.U.
  C     -1.063689    -2.845580     0.068022
  C     -0.669758    -1.649833    -0.623144
  C      0.683352    -1.614902    -0.667005
  C      1.179981    -2.766892     0.014258
  C      2.412110    -3.296512     0.244032
  C      3.668909    -2.641593    -0.029570
  C      4.886952    -3.251081    -0.287972
  C      5.848166    -2.245625    -0.432875
  C      5.211692    -1.026918    -0.253869
  C      5.803130     0.284561    -0.277224
  C      5.188894     1.486647    -0.105627
  C      5.743942     2.806511    -0.164783
  C      4.734849     3.680288     0.005068
  C      3.519870     2.937626     0.181845
  C      2.269951     3.414040     0.331061
  C      1.041219     2.714527     0.507514
  C      0.650855     1.474378     0.936646
  C     -0.762667     1.450575     0.908410
  C     -1.172684     2.674595     0.445530
  C     -2.431948     3.308546     0.167324
  C     -3.622405     2.650618     0.034328
  C     -4.909591     3.268071    -0.131832
  C     -5.842653     2.306631    -0.294195
  C     -5.190640     1.022660    -0.225592
  C     -5.805123    -0.207518    -0.320909
  C     -5.207524    -1.499798    -0.160260
  C     -5.790708    -2.729374    -0.024291
  C     -4.748951    -3.650607     0.196192
  C     -3.571645    -2.954281     0.169040
  C     -2.245217    -3.429999     0.361811
  O      0.088326    -3.500865     0.440823
  N      3.883481    -1.285245    -0.021290
  O      3.838114     1.591704     0.131805
  O     -0.073091     3.448817     0.215976
  N     -3.859392     1.273938    -0.013695
  O     -3.844695    -1.623275    -0.055200
  H     -1.356008    -0.950538    -1.070788
  H      1.291753    -0.873686    -1.161247
  H      5.032566    -4.313349    -0.395199
  H      6.896433    -2.369974    -0.651912
  H      6.788327     3.013423    -0.334538
  H      4.786229     4.757661     0.006736
  H     -5.081319     4.331609    -0.084327
  H     -6.905421     2.431783    -0.426066
  H     -6.849897    -2.922970    -0.062461
  H     -4.837355    -4.713530     0.352152
  H     -1.390502     0.639765     1.237532
  H      1.300682     0.687421     1.279097
  N      2.517504    -4.594146     0.720198
  H      3.249453    -4.750555     1.396046
  H      1.638267    -5.024575     0.962438
  C      7.210330     0.334268    -0.515001
  N      8.342748     0.378397    -0.706578
  N     -2.403890     4.700566     0.046396
  H     -1.476151     5.091900     0.078802
  H     -2.941845     5.073645    -0.720055
  C     -7.212022    -0.211058    -0.530877
  N     -8.350834    -0.221505    -0.698795
  H      3.209565    -0.577295     0.220157
  H     -3.165672     0.546144    -0.002312
  H     -2.186400    -4.421418     0.793980
  H      2.178880     4.491631     0.274777
66
id_28_30_maxcontrast_3_O_O_CNHH_CCN_CNHH SCF Done: -1970.97089963 A.U.
  C     -1.336937    -2.785487     0.097340
  C     -0.896791    -1.674467    -0.691481
  C      0.455893    -1.702018    -0.745778
  C      0.912486    -2.835402     0.000789
  C      2.116732    -3.431129     0.197159
  C      3.398335    -2.873527    -0.167184
  C      4.546347    -3.573447    -0.500166
  C      5.577578    -2.645197    -0.685358
  C      5.054576    -1.383311    -0.451182
  C      5.764795    -0.131752    -0.416834
  C      5.277181     1.108864    -0.130680
  C      5.984952     2.345405     0.002984
  C      5.084103     3.301060     0.308362
  C      3.790187     2.697617     0.347891
  C      2.588283     3.315241     0.476287
  C      1.310479     2.658791     0.560945
  C      0.847549     1.431137     0.947036
  C     -0.563762     1.466112     0.842654
  C     -0.901386     2.715087     0.389485
  C     -2.110926     3.426491     0.073348
  C     -3.351713     2.867272    -0.047067
  C     -4.577617     3.594076    -0.237608
  C     -5.594589     2.718589    -0.372335
  C     -5.062117     1.382863    -0.269325
  C     -5.787340     0.215384    -0.366397
  C     -5.310543    -1.128121    -0.217978
  C     -5.993776    -2.311479    -0.197669
  C     -5.042065    -3.326163     0.035955
  C     -3.823560    -2.720193     0.138226
  C     -2.545324    -3.307428     0.426739
  O     -0.209238    -3.476316     0.508130
  N      3.722236    -1.537983    -0.155972
  O      3.943329     1.338955     0.105567
  O      0.242897     3.443609     0.226250
  N     -3.714652     1.516626    -0.049613
  O     -3.974298    -1.362819    -0.020079
  H     -1.553911    -0.976746    -1.184234
  H      1.093274    -1.025062    -1.292584
  H      4.599007    -4.643062    -0.619373
  H      6.601478    -2.849796    -0.953821
  H      7.052586     2.443502    -0.109091
  H      5.266809     4.343525     0.511142
  H     -4.656091     4.669501    -0.223569
  H     -6.641001     2.936487    -0.513522
  H     -7.057272    -2.419426    -0.331935
  H     -5.209461    -4.388359     0.096560
  H     -1.234984     0.669208     1.114440
  H      1.445971     0.611950     1.307412
  N      2.176287    -4.719604     0.724351
  H      2.913132    -4.867581     1.397886
  H      1.286250    -5.086592     1.022085
  C      7.166821    -0.200138    -0.672165
  N      8.296682    -0.250382    -0.879787
  N      2.593425     4.720153     0.525873
  H      2.971159     5.171444    -0.294441
  H      1.705418     5.118304     0.786200
  N     -1.972653     4.810302    -0.084345
  H     -1.014475     5.112321    -0.151932
  H     -2.536426     5.207173    -0.819606
  C     -7.184335     0.340198    -0.601973
  N     -8.316032     0.432775    -0.791425
  N     -2.626796    -4.578993     1.013271
  H     -1.722746    -4.983673     1.202410
  H     -3.229990    -4.615617     1.823572
  H      3.120013    -0.783249     0.128876
  H     -3.090863     0.728499    -0.016016
66
id_28_30_maxcontrast_3_O_O_CNHH_CCN_CNOO SCF Done: -2269.25040067 A.U.
  C     -1.913477    -2.518092     0.100967
  C     -1.387262    -1.581651    -0.853354
  C     -0.041804    -1.770018    -0.915440
  C      0.292178    -2.800336    -0.000870
  C      1.376772    -3.591692     0.256949
  C      2.716615    -3.341707    -0.231468
  C      3.654950    -4.279167    -0.627496
  C      4.826210    -3.590861    -0.960170
  C      4.593897    -2.241002    -0.744516
  C      5.552387    -1.169299    -0.814522
  C      5.374944     0.130255    -0.468817
  C      6.327659     1.195331    -0.390505
  C      5.694577     2.289550     0.066465
  C      4.304834     1.947098     0.244264
  C      3.232122     2.681987     0.620313
  C      1.854936     2.259482     0.718350
  C      1.182137     1.159965     1.163459
  C     -0.203087     1.437807     1.009911
  C     -0.295216     2.694575     0.471028
  C     -1.339204     3.635079     0.137932
  C     -2.649360     3.329920    -0.081414
  C     -3.684953     4.303109    -0.326905
  C     -4.831804     3.661613    -0.615055
  C     -4.591620     2.238019    -0.541236
  C     -5.530103     1.257706    -0.755426
  C     -5.376851    -0.160835    -0.591646
  C     -6.284622    -1.169404    -0.725058
  C     -5.624070    -2.365878    -0.366660
  C     -4.345589    -2.036061    -0.033099
  C     -3.212769    -2.793242     0.451779
  O     -0.874849    -3.203750     0.617799
  N      3.296061    -2.103812    -0.322116
  O      4.150290     0.616909    -0.067664
  O      0.959886     3.179372     0.277455
  N     -3.269347     2.083430    -0.202433
  O     -4.177954    -0.671996    -0.178403
  H     -1.982732    -0.904358    -1.441031
  H      0.650774    -1.265450    -1.571113
  H      3.480143    -5.340439    -0.697331
  H      5.754427    -4.012322    -1.310936
  H      7.369137     1.095039    -0.652253
  H      6.101966     3.267499     0.243988
  H     -3.533402     5.367398    -0.250547
  H     -5.794728     4.092875    -0.837275
  H     -7.311001    -1.051949    -1.030969
  H     -6.033937    -3.357941    -0.338369
  H     -1.018217     0.808934     1.327282
  H      1.617580     0.281370     1.611071
  N      1.203301    -4.740954     0.964330
  H      1.987423    -5.125223     1.463250
  H      0.279208    -4.937285     1.322161
  C      6.869430    -1.531158    -1.235778
  N      7.927131    -1.821985    -1.576208
  N      3.461378     4.097657     0.956311
  O      4.372687     4.689616     0.407102
  O      2.714704     4.590826     1.775498
  N     -0.945859     4.976803     0.050719
  H      0.010149     5.146511     0.321896
  H     -1.178021     5.439339    -0.814622
  C     -6.831686     1.683313    -1.143632
  N     -7.885458     2.018817    -1.461874
  N     -3.498159    -3.954166     1.269201
  O     -2.602083    -4.441670     1.942599
  O     -4.634185    -4.400745     1.241104
  H      2.881717    -1.232704    -0.027701
  H     -2.832789     1.183252    -0.097047
64
id_28_30_maxcontrast_3_O_O_CNHH_CCN_COH SCF Done: -2010.71740837 A.U.
  C     -1.264499    -2.763789     0.054795
  C     -0.812679    -1.623543    -0.681583
  C      0.538896    -1.673706    -0.745619
  C      0.985108    -2.839880    -0.045752
  C      2.189072    -3.432260     0.159063
  C      3.470604    -2.849719    -0.166617
  C      4.637246    -3.523541    -0.486595
  C      5.654051    -2.573300    -0.641884
  C      5.102340    -1.324836    -0.404344
  C      5.780804    -0.054299    -0.372537
  C      5.256587     1.174812    -0.108385
  C      5.916681     2.444654    -0.039554
  C      4.985605     3.378507     0.236317
  C      3.721215     2.721210     0.335719
  C      2.504818     3.289154     0.490531
  C      1.230452     2.632376     0.571858
  C      0.761205     1.407072     0.948494
  C     -0.650227     1.455643     0.840616
  C     -0.978440     2.708476     0.393112
  C     -2.182462     3.418629     0.054076
  C     -3.414324     2.844740    -0.086444
  C     -4.649817     3.546612    -0.309562
  C     -5.650897     2.651404    -0.435119
  C     -5.098213     1.327277    -0.294384
  C     -5.799929     0.143690    -0.359364
  C     -5.294060    -1.183221    -0.164404
  C     -5.956121    -2.371342    -0.025213
  C     -4.978019    -3.360294     0.203802
  C     -3.766810    -2.734625     0.179505
  C     -2.466649    -3.291501     0.386491
  O     -0.147304    -3.496853     0.426121
  N      3.769073    -1.508403    -0.132923
  O      3.917460     1.362520     0.143343
  O      0.172025     3.432941     0.242210
  N     -3.755449     1.488898    -0.065955
  O     -3.943050    -1.391447    -0.047194
  H     -1.459776    -0.896076    -1.142815
  H      1.183054    -0.986008    -1.270668
  H      4.713592    -4.589995    -0.621173
  H      6.685344    -2.755148    -0.898000
  H      6.974863     2.581256    -0.193420
  H      5.117502     4.441168     0.354181
  H     -4.749874     4.620423    -0.322475
  H     -6.698918     2.849250    -0.593113
  H     -7.025184    -2.496953    -0.071215
  H     -5.124004    -4.413964     0.369154
  H     -1.326683     0.662944     1.110365
  H      1.351164     0.580039     1.304463
  N      2.251336    -4.730164     0.658139
  H      2.994040    -4.892475     1.321707
  H      1.365283    -5.105931     0.956301
  C      7.184272    -0.087495    -0.627708
  N      8.315008    -0.111678    -0.834393
  O      2.492267     4.655785     0.505033
  H      1.664705     4.957794     0.891069
  N     -2.040894     4.801034    -0.102170
  H     -1.086022     5.095953    -0.229518
  H     -2.644117     5.208311    -0.799385
  C     -7.200804     0.233650    -0.588651
  N     -8.335234     0.300211    -0.771731
  O     -2.525828    -4.526471     0.968334
  H     -1.647327    -4.917945     0.918853
  H      3.149938    -0.768932     0.155058
  H     -3.119059     0.711877    -0.022874
62
id_28_30_maxcontrast_3_O_O_CNHH_CF_CCN SCF Done: -2058.75765019 A.U.
  C     -1.593659    -2.720322    -0.062405
  C     -1.058343    -1.565795    -0.712874
  C      0.294149    -1.704569    -0.750391
  C      0.629335    -2.926635    -0.110506
  C      1.766390    -3.653710     0.099257
  C      3.109980    -3.192063    -0.162039
  C      4.214119    -3.976137    -0.461035
  C      5.320728    -3.131272    -0.585069
  C      4.880721    -1.837591    -0.353984
  C      5.675045    -0.654855    -0.336319
  C      5.344767     0.634417    -0.133270
  C      6.174308     1.797016    -0.155056
  C      5.380041     2.867254     0.043718
  C      4.033566     2.395935     0.190357
  C      2.887779     3.113251     0.351548
  C      1.553654     2.589526     0.493826
  C      0.999961     1.415498     0.918583
  C     -0.406866     1.582117     0.864780
  C     -0.641260     2.852561     0.396580
  C     -1.791692     3.667356     0.125300
  C     -3.063450     3.190859    -0.005206
  C     -4.246402     4.002293    -0.178161
  C     -5.312579     3.197901    -0.351974
  C     -4.865346     1.826805    -0.285833
  C     -5.652048     0.731615    -0.395427
  C     -5.356405    -0.652160    -0.281337
  C     -6.193991    -1.729656    -0.224447
  C     -5.377507    -2.864338    -0.033301
  C     -4.084732    -2.425995     0.007281
  C     -2.862834    -3.154127     0.215639
  O     -0.553523    -3.519060     0.295359
  N      3.530842    -1.887176    -0.110779
  O      4.037634     1.027025     0.105966
  O      0.559058     3.461952     0.177477
  N     -3.498281     1.871709    -0.055685
  O     -4.055257    -1.064541    -0.148363
  H     -1.646623    -0.768770    -1.133249
  H      0.992886    -1.025749    -1.213847
  H      4.190930    -5.043007    -0.611762
  H      6.334503    -3.405994    -0.822983
  H      7.239108     1.777375    -0.319511
  H      5.659310     3.907850     0.078790
  H     -4.228223     5.078745    -0.136995
  H     -6.342162     3.482758    -0.493382
  H     -7.267214    -1.689675    -0.298758
  H     -5.689290    -3.891051     0.065775
  H     -1.143212     0.869808     1.196578
  H      1.536656     0.557517     1.286729
  N      1.661309    -4.949631     0.535450
  H      2.399687    -5.301117     1.122734
  H      0.733250    -5.278643     0.755081
  F      6.983591    -0.886826    -0.567933
  C      3.024406     4.533709     0.337751
  N      3.148886     5.676519     0.323597
  N     -1.592352     5.061465    -0.029533
  H     -0.694996     5.363359     0.322709
  H     -1.690014     5.372022    -0.987442
  F     -6.976679     0.957689    -0.596486
  C     -3.001984    -4.466648     0.747924
  N     -3.120807    -5.530791     1.169096
  H      2.975689    -1.090938     0.160317
  H     -2.912085     1.056621    -0.043016
62
id_28_30_maxcontrast_3_O_O_CNHH_CH_CCN SCF Done: -1860.27423483 A.U.
  C     -1.783292    -2.577706    -0.095060
  C     -1.161826    -1.467759    -0.744995
  C      0.176767    -1.709177    -0.782637
  C      0.418376    -2.952998    -0.143101
  C      1.496823    -3.765834     0.065544
  C      2.871559    -3.410682    -0.190623
  C      3.913544    -4.281951    -0.475710
  C      5.079653    -3.523507    -0.598935
  C      4.747941    -2.192111    -0.381896
  C      5.638722    -1.079740    -0.370091
  C      5.384444     0.226310    -0.169768
  C      6.285716     1.339460    -0.188832
  C      5.572165     2.463792     0.008535
  C      4.196597     2.083832     0.155177
  C      3.105166     2.881815     0.316914
  C      1.736650     2.457372     0.461170
  C      1.097671     1.326567     0.884053
  C     -0.292722     1.597215     0.832373
  C     -0.433039     2.881560     0.366228
  C     -1.519474     3.780414     0.095408
  C     -2.824126     3.404406    -0.038275
  C     -3.937250     4.310245    -0.206857
  C     -5.061051     3.590113    -0.381376
  C     -4.732301     2.182796    -0.321887
  C     -5.617675     1.159092    -0.433879
  C     -5.401632    -0.237734    -0.319324
  C     -6.301867    -1.268811    -0.265182
  C     -5.567372    -2.455281    -0.070890
  C     -4.248408    -2.102189    -0.026445
  C     -3.081860    -2.915295     0.181729
  O     -0.806125    -3.453435     0.263258
  N      3.395321    -2.143051    -0.148435
  O      4.108212     0.721180     0.070159
  O      0.809059     3.401592     0.147680
  N     -3.366836     2.125784    -0.100040
  O     -4.129913    -0.746776    -0.181389
  H     -1.688637    -0.628236    -1.164524
  H      0.925522    -1.086107    -1.246247
  H      3.807160    -5.345068    -0.617175
  H      6.069595    -3.884229    -0.829295
  H      7.348467     1.251645    -0.351732
  H      5.921641     3.482942     0.043630
  H     -3.834736     5.381848    -0.159727
  H     -6.064674     3.961969    -0.520040
  H     -7.372043    -1.165675    -0.340971
  H     -5.945781    -3.459456     0.027652
  H     -1.079515     0.938884     1.159761
  H      1.569312     0.429082     1.246789
  N      1.288367    -5.052261     0.498589
  H      1.991188    -5.453928     1.097296
  H      0.335951    -5.303097     0.717127
  C      3.343035     4.289080     0.300598
  N      3.548487     5.420126     0.284226
  N     -1.209061     5.153275    -0.048251
  H     -0.269760     5.371872     0.251137
  H     -1.348721     5.498210    -0.988410
  C     -3.316233    -4.215367     0.712082
  N     -3.512901    -5.268608     1.131708
  H      2.902794    -1.302816     0.109712
  H     -2.855908     1.261950    -0.060832
  H      6.677589    -1.323928    -0.551551
  H     -6.651169     1.439231    -0.589149
66
id_28_30_maxcontrast_3_O_O_CNHH_CNHH_CCN SCF Done: -1970.96237492 A.U.
  C     -1.618334    -2.640235    -0.031071
  C     -1.132978    -1.540477    -0.806595
  C      0.217957    -1.665686    -0.894905
  C      0.602552    -2.826406    -0.173242
  C      1.755308    -3.517516     0.059017
  C      3.093776    -3.082957    -0.281485
  C      4.171815    -3.910451    -0.546288
  C      5.296303    -3.099460    -0.726190
  C      4.895389    -1.781617    -0.570050
  C      5.745149    -0.614467    -0.606673
  C      5.375974     0.648691    -0.275186
  C      6.140827     1.853458    -0.236818
  C      5.340235     2.854300     0.178994
  C      4.029334     2.308609     0.373712
  C      2.876071     2.975658     0.661322
  C      1.540850     2.430230     0.727155
  C      0.972064     1.231261     1.038744
  C     -0.433418     1.395859     0.896538
  C     -0.648858     2.692587     0.498904
  C     -1.762475     3.523249     0.125508
  C     -3.020689     3.083729    -0.167861
  C     -4.093165     3.931645    -0.647527
  C     -5.174107     3.170166    -0.893213
  C     -4.872092     1.795884    -0.560394
  C     -5.730055     0.739337    -0.582683
  C     -5.402913    -0.616767    -0.246717
  C     -6.221974    -1.667601     0.051033
  C     -5.390010    -2.776384     0.323425
  C     -4.102732    -2.348637     0.176627
  C     -2.861538    -3.049862     0.372003
  O     -0.552658    -3.399297     0.332774
  N      3.546042    -1.788370    -0.314131
  O      4.077920     0.963141     0.136085
  O      0.560636     3.319030     0.409011
  N     -3.539641     1.803585    -0.137598
  O     -4.092288    -1.027525    -0.174952
  H     -1.751954    -0.775595    -1.242956
  H      0.887693    -1.012689    -1.432396
  H      4.123418    -4.984387    -0.621051
  H      6.304261    -3.431273    -0.910577
  H      7.182862     1.943624    -0.500574
  H      5.586543     3.894613     0.314270
  H     -3.967585     4.991371    -0.786275
  H     -6.115481     3.514707    -1.291833
  H     -7.296254    -1.617912     0.096790
  H     -5.687513    -3.773371     0.603686
  H     -1.177109     0.649213     1.115302
  H      1.489893     0.351023     1.383119
  N      1.677381    -4.769923     0.614238
  H      2.439994    -5.058891     1.204630
  H      0.760709    -5.080719     0.898871
  N      7.072922    -0.890680    -0.940956
  H      7.174240    -1.498814    -1.740813
  H      7.677327    -0.088231    -1.011958
  C      2.997525     4.389239     0.811716
  N      3.119548     5.526869     0.929196
  N     -1.527652     4.930542    -0.028756
  H     -1.215382     5.337636     0.846883
  H     -0.778659     5.095058    -0.692953
  N     -7.106373     0.912162    -0.847617
  H     -7.409362     1.872885    -0.856095
  H     -7.426051     0.421580    -1.672931
  C     -2.950695    -4.299300     1.046645
  N     -3.031047    -5.313466     1.584459
  H      3.021033    -0.960655    -0.073912
  H     -3.060338     0.976552     0.168916
66
id_28_30_maxcontrast_3_O_O_CNHH_CNOO_CCN SCF Done: -2269.24972494 A.U.
  C      1.355897    -2.652739    -0.193336
  C      0.946729    -1.639266     0.732383
  C     -0.405368    -1.708238     0.845947
  C     -0.866736    -2.751664    -0.003465
  C     -2.053465    -3.392351    -0.207878
  C     -3.336368    -2.899848     0.242120
  C     -4.432217    -3.640336     0.652725
  C     -5.475587    -2.750119     0.915355
  C     -5.013563    -1.466884     0.641552
  C     -5.732826    -0.226982     0.590086
  C     -5.303004     0.992925     0.184316
  C     -5.974358     2.257237     0.072133
  C     -5.071379     3.167038    -0.333461
  C     -3.805413     2.507731    -0.466778
  C     -2.599212     3.058991    -0.763603
  C     -1.306007     2.416349    -0.829063
  C     -0.810195     1.181559    -1.133986
  C      0.604271     1.273975    -1.039122
  C      0.894124     2.558318    -0.670568
  C      2.066238     3.348939    -0.368497
  C      3.304079     2.854002    -0.060821
  C      4.452906     3.647058     0.264020
  C      5.463890     2.839954     0.642297
  C      5.017937     1.468045     0.524577
  C      5.751376     0.301200     0.689040
  C      5.355200    -1.014641     0.246954
  C      6.041938    -2.144326    -0.097928
  C      5.088370    -3.102120    -0.506530
  C      3.862539    -2.527333    -0.387782
  C      2.562124    -3.075212    -0.674976
  O      0.239055    -3.303653    -0.621671
  N     -3.699288    -1.580832     0.254055
  O     -3.977593     1.180063    -0.174576
  O     -0.272737     3.251731    -0.553329
  N      3.717166     1.526617     0.099726
  O      4.001133    -1.241981     0.071284
  H      1.619608    -0.985873     1.262001
  H     -1.030168    -1.113714     1.494425
  H     -4.443469    -4.710140     0.783017
  H     -6.456810    -2.996101     1.280093
  H     -7.019512     2.408433     0.274716
  H     -5.226436     4.217944    -0.517060
  H      4.502917     4.721833     0.189083
  H      6.450767     3.127249     0.950267
  H      7.107802    -2.255147    -0.068375
  H      5.276790    -4.106622    -0.848471
  H      1.304726     0.487369    -1.263591
  H     -1.376805     0.318805    -1.441688
  N     -2.069361    -4.610504    -0.832393
  H     -2.884536    -4.851226    -1.371686
  H     -1.188345    -4.961550    -1.176361
  N     -7.144948    -0.294354     1.008316
  O     -7.397377    -0.954552     1.993043
  O     -7.966506     0.313582     0.350020
  C     -2.593375     4.475388    -0.955767
  N     -2.589331     5.614919    -1.104225
  N      1.858204     4.716028    -0.392229
  H      0.902031     5.018423    -0.482193
  H      2.404006     5.275970     0.239976
  N      7.080689     0.422151     1.233247
  O      7.356640     1.402148     1.915583
  O      7.881734    -0.473968     1.012409
  C      2.551119    -4.230946    -1.508365
  N      2.543864    -5.168686    -2.174472
  H     -3.141219    -0.813131    -0.084118
  H      3.166924     0.698891    -0.055779
64
id_28_30_maxcontrast_3_O_O_CNHH_COH_CCN SCF Done: -2010.70837398 A.U.
  C     -1.608562    -2.677377    -0.061037
  C     -1.094553    -1.549933    -0.774853
  C      0.257502    -1.682441    -0.832561
  C      0.614637    -2.873021    -0.145727
  C      1.757461    -3.579720     0.093439
  C      3.103359    -3.137079    -0.197063
  C      4.201178    -3.950608    -0.422252
  C      5.320684    -3.125572    -0.574544
  C      4.894484    -1.812571    -0.444063
  C      5.715649    -0.634597    -0.485917
  C      5.355624     0.640785    -0.231351
  C      6.156531     1.823335    -0.254154
  C      5.364436     2.864031     0.066876
  C      4.036798     2.358220     0.271502
  C      2.889152     3.051696     0.505003
  C      1.556616     2.511922     0.622236
  C      1.002279     1.320073     0.987640
  C     -0.406176     1.478521     0.894602
  C     -0.638418     2.763970     0.468141
  C     -1.773979     3.584923     0.149286
  C     -3.040269     3.128987    -0.075016
  C     -4.168132     3.970102    -0.418582
  C     -5.244808     3.191959    -0.632136
  C     -4.874745     1.811938    -0.416254
  C     -5.706875     0.740979    -0.472951
  C     -5.388014    -0.635917    -0.276756
  C     -6.214973    -1.713800    -0.142401
  C     -5.388887    -2.836226     0.078842
  C     -4.098661    -2.389791     0.061433
  C     -2.867021    -3.102145     0.272861
  O     -0.557371    -3.454864     0.307067
  N      3.539488    -1.835775    -0.227110
  O      4.059860     0.996375     0.123174
  O      0.564167     3.389335     0.313072
  N     -3.519945     1.831317    -0.085431
  O     -4.080288    -1.039734    -0.160304
  H     -1.696014    -0.768119    -1.205781
  H      0.942954    -1.016119    -1.332504
  H      4.170975    -5.025434    -0.492885
  H      6.337444    -3.448916    -0.728306
  H      7.206090     1.829411    -0.496998
  H      5.626764     3.906985     0.139701
  H     -4.085962     5.041000    -0.488568
  H     -6.225354     3.520618    -0.939920
  H     -7.289228    -1.677377    -0.194737
  H     -5.691396    -3.858650     0.234629
  H     -1.142102     0.742445     1.169994
  H      1.535648     0.451992     1.338057
  N      1.659017    -4.849617     0.605109
  H      2.398576    -5.157291     1.215227
  H      0.732523    -5.163966     0.851594
  O      7.043598    -0.825773    -0.761678
  H      7.126712    -1.481531    -1.460928
  C      3.014611     4.472160     0.563543
  N      3.135052     5.614735     0.608421
  N     -1.562871     4.992181    -0.010926
  H     -0.978561     5.355442     0.733418
  H     -1.073393     5.190031    -0.877645
  O     -7.048839     0.916760    -0.739733
  H     -7.371128     1.673484    -0.244050
  C     -2.983874    -4.385803     0.875744
  N     -3.084640    -5.427049     1.355030
  H      2.994977    -1.013626    -0.014620
  H     -2.989562     1.000285     0.104707
66
id_28_30_maxcontrast_3_O_O_CNHH_COH_CNHH SCF Done: -1936.95018745 A.U.
  C     -1.388687    -2.806064     0.006949
  C     -0.920286    -1.676431    -0.741618
  C      0.431335    -1.719031    -0.769102
  C      0.862660    -2.871231    -0.035314
  C      2.056661    -3.455453     0.233872
  C      3.361685    -2.913358    -0.074174
  C      4.530290    -3.635785    -0.242390
  C      5.578870    -2.723242    -0.427225
  C      5.039698    -1.448362    -0.370114
  C      5.749238    -0.203627    -0.457428
  C      5.274693     1.043827    -0.259864
  C      5.989195     2.285185    -0.283492
  C      5.114882     3.267259     0.006415
  C      3.820671     2.677605     0.190262
  C      2.635074     3.311994     0.349962
  C      1.360427     2.669477     0.536046
  C      0.915231     1.433812     0.912479
  C     -0.503166     1.479460     0.893394
  C     -0.861373     2.746750     0.507829
  C     -2.079751     3.471462     0.263541
  C     -3.305085     2.912723     0.053987
  C     -4.513289     3.657901    -0.236574
  C     -5.516573     2.791689    -0.464949
  C     -5.014636     1.444535    -0.311560
  C     -5.743768     0.306209    -0.425717
  C     -5.302194    -1.045162    -0.298457
  C     -6.027878    -2.202314    -0.297018
  C     -5.110152    -3.254877    -0.091657
  C     -3.870620    -2.690081     0.015656
  C     -2.610006    -3.318662     0.297121
  O     -0.278964    -3.519838     0.420737
  N      3.687183    -1.580987    -0.168308
  O      3.950333     1.302268     0.058790
  O      0.278399     3.473011     0.300769
  N     -3.666006     1.576777     0.014871
  O     -3.973662    -1.329709    -0.114350
  H     -1.558859    -0.947564    -1.212682
  H      1.083018    -1.024519    -1.275132
  H      4.590991    -4.711533    -0.249049
  H      6.623653    -2.958077    -0.550046
  H      7.045218     2.359983    -0.481821
  H      5.306331     4.323129     0.104480
  H     -4.530924     4.733470    -0.270428
  H     -6.529253     3.033462    -0.746915
  H     -7.093841    -2.261505    -0.432332
  H     -5.310207    -4.312270    -0.050915
  H     -1.163725     0.678340     1.180036
  H      1.533059     0.603486     1.209066
  N      2.086533    -4.730524     0.803218
  H      2.784711    -4.843722     1.523829
  H      1.179530    -5.068176     1.085501
  O      7.103081    -0.294287    -0.705411
  H      7.234323    -0.902534    -1.439347
  N      2.651696     4.728634     0.305012
  H      2.899679     5.090283    -0.606530
  H      1.765708     5.120235     0.587715
  N     -2.006537     4.901141     0.162937
  H     -1.546091     5.293748     0.976577
  H     -1.455798     5.176172    -0.643482
  O     -7.095948     0.381445    -0.709447
  H     -7.508425     0.995300    -0.096839
  N     -2.728836    -4.609704     0.842397
  H     -1.833215    -5.048041     0.995204
  H     -3.299734    -4.642987     1.676771
  H      3.074661    -0.797580    -0.005191
  H     -3.043826     0.793160     0.106760
64
id_28_30_maxcontrast_3_O_O_CNOO_CCN_CCN SCF Done: -2342.97063803 A.U.
  C     -1.174628    -2.904428    -0.049575
  C     -0.854186    -1.712968    -0.784509
  C      0.490144    -1.639098    -0.881723
  C      1.037267    -2.785811    -0.206255
  C      2.297659    -3.242214    -0.058784
  C      3.547186    -2.619502    -0.399838
  C      4.731662    -3.224392    -0.795644
  C      5.690628    -2.221669    -0.939503
  C      5.091808    -1.011280    -0.620095
  C      5.728294     0.274713    -0.533427
  C      5.185338     1.464515    -0.166995
  C      5.809714     2.746985    -0.034272
  C      4.863990     3.628754     0.335375
  C      3.617543     2.921759     0.423180
  C      2.378964     3.420221     0.670954
  C      1.138548     2.681991     0.695367
  C      0.758185     1.411908     1.018490
  C     -0.649987     1.358994     0.856561
  C     -1.042816     2.602632     0.431903
  C     -2.305521     3.202896     0.112071
  C     -3.512945     2.614844    -0.083709
  C     -4.766968     3.281077    -0.397452
  C     -5.714965     2.348441    -0.574447
  C     -5.125189     1.041730    -0.378102
  C     -5.774026    -0.157934    -0.460408
  C     -5.232795    -1.470828    -0.250583
  C     -5.868658    -2.670791    -0.109871
  C     -4.870086    -3.634749     0.132798
  C     -3.673089    -2.980609     0.111969
  C     -2.345006    -3.498158     0.306639
  O     -0.005562    -3.520443     0.284656
  N      3.778923    -1.266164    -0.314339
  O      3.847733     1.597869     0.142371
  O      0.044965     3.403907     0.347015
  N     -3.795692     1.259770    -0.080407
  O     -3.878643    -1.645411    -0.121548
  H     -1.580901    -1.043230    -1.212748
  H      1.066878    -0.893441    -1.405484
  H      4.854799    -4.279081    -0.971670
  H      6.719603    -2.344775    -1.236451
  H      6.856908     2.929552    -0.215880
  H      4.970030     4.685599     0.519984
  H     -4.882738     4.350092    -0.452343
  H     -6.754027     2.505213    -0.816919
  H     -6.933714    -2.824624    -0.164595
  H     -5.000833    -4.691044     0.301131
  H     -1.278338     0.517967     1.094711
  H      1.396866     0.628712     1.390952
  N      2.436674    -4.583124     0.557144
  O      2.878344    -5.461686    -0.152758
  O      2.120180    -4.690385     1.717014
  C      7.123280     0.301158    -0.846597
  N      8.243030     0.325908    -1.100709
  C      2.297298     4.832238     0.871677
  N      2.266581     5.967882     1.041112
  N     -2.277607     4.666617    -0.100027
  O     -1.569059     5.074480    -0.991162
  O     -2.984364     5.349425     0.614277
  C     -7.172023    -0.123978    -0.744619
  N     -8.298767    -0.110128    -0.970680
  C     -2.287529    -4.790286     0.911568
  N     -2.291273    -5.835133     1.388152
  H      3.143170    -0.574130     0.048796
  H     -3.142104     0.514767     0.087019
62
id_28_30_maxcontrast_3_O_O_COH_CCN_CCN SCF Done: -2084.46417925 A.U.
  C     -1.545458    -2.710900    -0.062130
  C     -1.063081    -1.530952    -0.709689
  C      0.293251    -1.599826    -0.745818
  C      0.687005    -2.814069    -0.119117
  C      1.846568    -3.492223     0.101845
  C      3.188725    -3.034235    -0.110441
  C      4.309975    -3.839260    -0.250323
  C      5.414942    -3.004292    -0.399951
  C      4.965218    -1.690579    -0.330292
  C      5.764390    -0.499468    -0.365604
  C      5.370919     0.789899    -0.179625
  C      6.141280     1.993098    -0.210981
  C      5.303891     3.025405     0.013336
  C      3.988093     2.488771     0.184769
  C      2.814335     3.148459     0.388413
  C      1.511901     2.560267     0.554254
  C      1.021431     1.351681     0.961638
  C     -0.392811     1.444024     0.921049
  C     -0.692730     2.705557     0.482717
  C     -1.868012     3.482196     0.209287
  C     -3.132068     3.020932     0.017317
  C     -4.274785     3.853174    -0.254813
  C     -5.352696     3.064849    -0.429662
  C     -4.945234     1.687482    -0.276004
  C     -5.761211     0.584695    -0.380808
  C     -5.399521    -0.793124    -0.225979
  C     -6.182414    -1.910457    -0.142015
  C     -5.315236    -3.005391     0.044570
  C     -4.043255    -2.511218     0.055529
  C     -2.790563    -3.190549     0.233031
  O     -0.464539    -3.470091     0.278402
  N      3.602717    -1.726157    -0.169330
  O      4.056518     1.123506     0.077635
  O      0.469274     3.387379     0.268991
  N     -3.599844     1.706898    -0.002672
  O     -4.078238    -1.148720    -0.109883
  H     -1.691386    -0.765544    -1.132600
  H      0.956774    -0.887979    -1.210828
  H      4.293257    -4.915857    -0.245467
  H      6.442913    -3.299251    -0.535912
  H      7.203668     2.025123    -0.393091
  H      5.537047     4.077133     0.055418
  H     -4.224742     4.928295    -0.302916
  H     -6.364035     3.366619    -0.650424
  H     -7.258124    -1.923425    -0.199876
  H     -5.580948    -4.043716     0.157154
  H     -1.087017     0.682947     1.233846
  H      1.604296     0.515617     1.309406
  O      1.794241    -4.755151     0.570257
  H      0.871654    -5.040435     0.619898
  C      7.160638    -0.690441    -0.606443
  N      8.283026    -0.839173    -0.799984
  C      2.875785     4.574325     0.392029
  N      2.926433     5.722425     0.393182
  O     -1.693894     4.826749     0.090370
  H     -0.761735     5.045575     0.198237
  C     -7.141897     0.821492    -0.634721
  N     -8.259998     1.001594    -0.837466
  C     -2.870089    -4.513449     0.756730
  N     -2.938840    -5.584477     1.169422
  H      3.035163    -0.908142    -0.018634
  H     -3.061840     0.870655     0.144951
64
id_28_30_maxcontrast_3_O_O_COH_CCN_CNOO SCF Done: -2308.99318295 a.u.
  C     -2.025679    -2.473674     0.066416
  C     -1.479933    -1.467301    -0.804880
  C     -0.135071    -1.642726    -0.855476
  C      0.186185    -2.750215    -0.023299
  C      1.260041    -3.545836     0.230457
  C      2.623861    -3.336653    -0.174637
  C      3.562458    -4.322644    -0.429992
  C      4.759129    -3.687931    -0.763073
  C      4.546897    -2.317814    -0.678609
  C      5.536812    -1.281719    -0.787275
  C      5.403276     0.035354    -0.487455
  C      6.387236     1.071393    -0.444923
  C      5.793523     2.195523    -0.003879
  C      4.398523     1.897846     0.201014
  C      3.347269     2.660427     0.592162
  C      1.971165     2.238259     0.711391
  C      1.316960     1.129350     1.158973
  C     -0.075048     1.380251     1.006814
  C     -0.187055     2.632775     0.468695
  C     -1.228230     3.571941     0.137915
  C     -2.540274     3.323882    -0.100231
  C     -3.506745     4.342712    -0.428934
  C     -4.691781     3.754209    -0.668029
  C     -4.540682     2.325851    -0.496207
  C     -5.531386     1.389086    -0.662305
  C     -5.436520    -0.032641    -0.489430
  C     -6.389998    -1.002617    -0.591353
  C     -5.762371    -2.230283    -0.288858
  C     -4.454928    -1.957626    -0.013802
  C     -3.326075    -2.764113     0.387647
  O     -0.991428    -3.205614     0.538332
  N      3.231881    -2.118895    -0.341496
  O      4.197647     0.570906    -0.089608
  O      1.057991     3.142892     0.271533
  N     -3.228762     2.110359    -0.148988
  O     -4.241192    -0.598427    -0.140902
  H     -2.065959    -0.747880    -1.350501
  H      0.564931    -1.083212    -1.455920
  H      3.369544    -5.380957    -0.379839
  H      5.696489    -4.154549    -1.019843
  H      7.422362     0.933878    -0.715201
  H      6.231933     3.163562     0.150939
  H     -3.265927     5.391812    -0.470903
  H     -5.621195     4.225503    -0.944905
  H     -7.423352    -0.840357    -0.849378
  H     -6.209770    -3.205778    -0.267132
  H     -0.877510     0.737014     1.326149
  H      1.770708     0.260361     1.607317
  O      1.081417    -4.696085     0.900626
  H      0.135559    -4.821955     1.074830
  C      6.843548    -1.700401    -1.189840
  N      7.893429    -2.033705    -1.514568
  N      3.595022     4.070362     0.916200
  O      4.559692     4.624868     0.422407
  O      2.810061     4.603832     1.674627
  O     -0.832377     4.869254     0.005802
  H      0.073571     4.964337     0.320938
  C     -6.819855     1.866409    -1.034992
  N     -7.864630     2.241101    -1.337929
  N     -3.617074    -3.991203     1.112709
  O     -2.728945    -4.518215     1.762365
  O     -4.747031    -4.440207     1.027277
  H      2.832482    -1.217404    -0.130435
  H     -2.861130     1.197432     0.058709
64
id_28_30_maxcontrast_3_O_S_CCN_CCN_CNHH SCF Done: -2690.70080778 A.U.
  C     -0.291927    -3.243445    -0.050145
  C      0.010862    -1.998552    -0.674009
  C      1.354969    -1.844946    -0.676458
  C      1.929551    -3.008407    -0.061498
  C      3.225273    -3.373961     0.171490
  C      4.362030    -2.500431    -0.046445
  C      5.677095    -2.797717    -0.350985
  C      6.374565    -1.584374    -0.470411
  C      5.483121    -0.551143    -0.230137
  C      5.717972     0.872992    -0.243012
  C      4.795709     1.883753    -0.165470
  C      5.070391     3.295873    -0.143705
  C      3.977088     4.079812    -0.037182
  C      2.728485     3.380385     0.039520
  C      1.483383     3.936256     0.127086
  C      0.293990     3.156823     0.389575
  C      0.052396     1.930993     0.942326
  C     -1.351339     1.763634     0.969811
  C     -1.895753     2.900855     0.434946
  C     -3.251217     3.344038     0.214636
  C     -4.311521     2.488815     0.094950
  C     -5.721587     2.795385    -0.017593
  C     -6.401770     1.639219    -0.135745
  C     -5.458564     0.537484    -0.116117
  C     -5.727377    -0.798052    -0.244909
  C     -4.778519    -1.893673    -0.222084
  C     -5.017232    -3.195205    -0.593150
  C     -3.885614    -4.028591    -0.493970
  C     -2.759598    -3.379046    -0.059035
  C     -1.440327    -3.945653     0.158608
  O      0.908216    -3.839889     0.296319
  N      4.255890    -1.131622     0.013744
  S      3.052308     1.640809    -0.072907
  O     -0.897453     3.751950     0.084844
  N     -4.214019     1.112727     0.061649
  S     -3.128875    -1.724108     0.309987
  H     -0.711908    -1.329671    -1.110261
  H      1.912238    -1.038119    -1.120888
  H      6.071266    -3.790590    -0.496804
  H      7.415065    -1.456808    -0.722708
  H      6.085139     3.664721    -0.193004
  H      4.027157     5.158107     0.029338
  H     -6.121799     3.796804     0.006596
  H     -7.468621     1.510685    -0.230515
  H     -5.981717    -3.527878    -0.950812
  H     -3.877704    -5.072600    -0.774044
  H     -1.884899     0.938524     1.410323
  H      0.786665     1.247881     1.331263
  C      3.478688    -4.692566     0.642202
  N      3.686415    -5.761669     1.012402
  C      7.086716     1.263970    -0.365266
  N      8.186098     1.584851    -0.467702
  N      1.294442     5.299789     0.022159
  H      1.900041     5.798923    -0.608163
  H      0.336898     5.613109     0.002568
  C     -3.486360     4.744520     0.111274
  N     -3.674183     5.875359     0.023684
  C     -7.090243    -1.161412    -0.463570
  N     -8.183338    -1.467892    -0.644413
  N     -1.394606    -5.271040     0.520343
  H     -2.117375    -5.597642     1.142346
  H     -0.475946    -5.648859     0.701096
  H      3.491430    -0.663668     0.472495
  H     -3.343866     0.644053    -0.137637
64
id_28_30_maxcontrast_3_O_S_CNHH_CCN_CCN SCF Done: -2690.69750578 A.U.
  C     -0.599442    -3.220192    -0.088843
  C     -0.181110    -1.991337    -0.698665
  C      1.173437    -1.974961    -0.705756
  C      1.633249    -3.168439    -0.084037
  C      2.868564    -3.708030     0.133231
  C      4.080457    -2.945047    -0.069526
  C      5.345153    -3.361186    -0.450650
  C      6.161847    -2.224687    -0.524401
  C      5.391917    -1.120472    -0.183476
  C      5.776890     0.269140    -0.162108
  C      4.969553     1.368260    -0.059462
  C      5.386567     2.745536    -0.069975
  C      4.381574     3.638680     0.025151
  C      3.071043     3.055630     0.129052
  C      1.878209     3.717449     0.216934
  C      0.593596     3.092671     0.402527
  C      0.189348     1.879245     0.892313
  C     -1.220776     1.871758     0.856830
  C     -1.610525     3.078308     0.336063
  C     -2.886309     3.694772     0.074652
  C     -4.031727     2.953254    -0.014024
  C     -5.397871     3.391509    -0.043178
  C     -6.204608     2.307986    -0.122272
  C     -5.383686     1.120683    -0.161924
  C     -5.800120    -0.190965    -0.253138
  C     -4.973409    -1.376920    -0.212341
  C     -5.370927    -2.677715    -0.406741
  C     -4.325352    -3.618199    -0.307489
  C     -3.097647    -3.067652    -0.052480
  C     -1.834014    -3.757716     0.149472
  O      0.520831    -3.915063     0.262684
  N      4.124608    -1.583459     0.084849
  S      3.211859     1.304049     0.073452
  O     -0.503400     3.826692     0.067354
  N     -4.082021     1.554146    -0.059408
  S     -3.262718    -1.342435     0.139177
  H     -0.840000    -1.257516    -1.128309
  H      1.801936    -1.222239    -1.153212
  H      5.617982    -4.372799    -0.704081
  H      7.196658    -2.187548    -0.825153
  H      6.430860     3.010253    -0.161308
  H      4.513724     4.711638     0.022586
  H     -5.712526     4.419283     0.052370
  H     -7.282913     2.291038    -0.129209
  H     -6.396499    -2.939638    -0.626304
  H     -4.464064    -4.684033    -0.427439
  H     -1.865587     1.095426     1.230480
  H      0.818032     1.099906     1.285460
  N      3.007636    -5.020374     0.498014
  H      3.790016    -5.260347     1.084880
  H      2.157408    -5.534887     0.672091
  C      7.180600     0.509815    -0.302605
  N      8.307066     0.703208    -0.419026
  C      1.890694     5.141979     0.114059
  N      1.906000     6.287721     0.026412
  N     -2.904807     5.074475    -0.033610
  H     -2.001392     5.521180    -0.046477
  H     -3.553623     5.466056    -0.696554
  C     -7.198701    -0.407163    -0.403434
  N     -8.328482    -0.588813    -0.527999
  C     -1.891816    -5.099804     0.619666
  N     -1.948029    -6.188636     0.987441
  H      3.409000    -1.068170     0.571158
  H     -3.306462     1.008540    -0.400610
66
id_28_30_maxcontrast_3_O_S_CNOO_CCN_CNHH SCF Done: -2915.23381220 A.U.
  C      0.382462    -3.218909    -0.051277
  C      0.536701    -2.035458    -0.825601
  C      1.849173    -1.707070    -0.820135
  C      2.546782    -2.695236    -0.035527
  C      3.887726    -2.781076     0.235922
  C      4.816545    -1.719513    -0.115689
  C      6.100301    -1.725508    -0.626721
  C      6.501151    -0.391220    -0.799073
  C      5.460763     0.426762    -0.393219
  C      5.393357     1.870649    -0.403114
  C      4.293080     2.671150    -0.262288
  C      4.289515     4.111559    -0.268919
  C      3.071759     4.669995    -0.130945
  C      1.986309     3.742245     0.006878
  C      0.665939     4.065200     0.108449
  C     -0.370512     3.105061     0.434136
  C     -0.413750     1.927390     1.123271
  C     -1.781453     1.563713     1.212924
  C     -2.492546     2.540763     0.574281
  C     -3.904572     2.726076     0.322318
  C     -4.773003     1.704765     0.074846
  C     -6.222945     1.683188    -0.061421
  C     -6.607340     0.416168    -0.287890
  C     -5.437362    -0.441921    -0.299639
  C     -5.412024    -1.796434    -0.473583
  C     -4.266497    -2.683800    -0.409258
  C     -4.254651    -4.020983    -0.723413
  C     -2.997430    -4.631672    -0.543224
  C     -2.028177    -3.768738    -0.107464
  C     -0.642936    -4.077347     0.206718
  O      1.632598    -3.590005     0.406016
  N      4.437892    -0.398534     0.011529
  S      2.636903     2.091085    -0.065550
  O     -1.633930     3.468982     0.084763
  N     -4.363290     0.391597    -0.057359
  S     -2.694344    -2.188087     0.147587
  H     -0.252042    -1.529954    -1.358165
  H      2.318373    -0.892517    -1.344041
  H      6.669489    -2.609367    -0.850901
  H      7.442559    -0.044154    -1.193951
  H      5.210983     4.667228    -0.369398
  H      2.909789     5.738216    -0.086777
  H     -6.842804     2.558019     0.009927
  H     -7.613804     0.054420    -0.429373
  H     -5.131389    -4.539912    -1.084898
  H     -2.792698    -5.670936    -0.759021
  H     -2.189476     0.721137     1.747228
  H      0.422624     1.415130     1.566823
  N      4.428178    -3.981737     0.842907
  O      3.663327    -4.759003     1.392918
  O      5.631720    -4.159626     0.761031
  C      6.640539     2.532776    -0.623069
  N      7.639622     3.071684    -0.806322
  N      0.231509     5.367297    -0.037174
  H      0.700280     5.940685    -0.718214
  H     -0.763949     5.513994     0.019390
  N     -4.408246     4.092146     0.410081
  O     -3.733259     4.892081     1.029508
  O     -5.465288     4.359981    -0.134414
  C     -6.662925    -2.428157    -0.750300
  N     -7.660349    -2.952084    -0.977390
  N     -0.389251    -5.316817     0.728515
  H     -1.091123    -5.722962     1.325979
  H      0.570071    -5.508434     0.982665
  H      3.649160    -0.101960     0.563185
  H     -3.394675     0.142766    -0.183008
64
id_28_30_maxcontrast_3_O_Se_CCN_CCN_CNHH SCF Done: -6697.54133659 A.U.
  C     -0.210435    -3.342991    -0.085198
  C      0.114928    -2.129448    -0.759924
  C      1.460021    -2.004980    -0.775570
  C      2.013737    -3.153073    -0.112829
  C      3.307341    -3.509258     0.139910
  C      4.430718    -2.618652    -0.106274
  C      5.727679    -2.880219    -0.496583
  C      6.400219    -1.648342    -0.605479
  C      5.509666    -0.642878    -0.274428
  C      5.713164     0.789523    -0.256929
  C      4.769811     1.774197    -0.156487
  C      5.017899     3.192515    -0.108993
  C      3.942121     3.997922     0.016644
  C      2.653382     3.373739     0.099098
  C      1.445955     4.000440     0.192059
  C      0.220024     3.278876     0.473636
  C     -0.062491     2.114944     1.126777
  C     -1.469610     1.968941     1.110815
  C     -1.971366     3.059025     0.454543
  C     -3.318027     3.486764     0.150561
  C     -4.359964     2.613466     0.011228
  C     -5.771142     2.892659    -0.153077
  C     -6.427029     1.722687    -0.269246
  C     -5.466177     0.637320    -0.200843
  C     -5.707834    -0.704021    -0.320177
  C     -4.738522    -1.781059    -0.256896
  C     -4.925562    -3.067351    -0.690292
  C     -3.808106    -3.929492    -0.579406
  C     -2.671440    -3.368555    -0.072390
  C     -1.379940    -4.000874     0.145746
  O      0.979809    -3.955984     0.272456
  N      4.306409    -1.252888     0.015846
  Se     2.891648     1.484346    -0.060393
  O     -0.946831     3.864243     0.070679
  N     -4.237097     1.236607     0.009960
  Se    -3.001374    -1.598446     0.447408
  H     -0.598474    -1.466731    -1.220656
  H      2.036551    -1.231609    -1.252677
  H      6.127909    -3.858505    -0.709338
  H      7.421099    -1.493144    -0.916093
  H      6.032271     3.565486    -0.159441
  H      4.040379     5.073416     0.094853
  H     -6.189515     3.886960    -0.159768
  H     -7.488338     1.573673    -0.392757
  H     -5.864167    -3.387259    -1.124193
  H     -3.827509    -4.956206    -0.921386
  H     -2.040743     1.197844     1.599053
  H      0.646980     1.467214     1.612339
  C      3.571120    -4.808144     0.654774
  N      3.787273    -5.862794     1.060478
  C      7.074742     1.209210    -0.381332
  N      8.166732     1.553166    -0.487010
  N      1.318455     5.369818     0.080364
  H      1.948838     5.840130    -0.547967
  H      0.376763     5.727925     0.059566
  C     -3.562155     4.880931    -0.001685
  N     -3.756190     6.007006    -0.128596
  C     -7.056548    -1.091506    -0.585188
  N     -8.136688    -1.418684    -0.803880
  N     -1.386636    -5.319381     0.529360
  H     -2.129798    -5.613804     1.142988
  H     -0.485702    -5.735010     0.716127
  H      3.582789    -0.830409     0.576680
  H     -3.355380     0.789526    -0.195979
64
id_28_30_maxcontrast_3_O_Se_CNHH_CCN_CCN SCF Done: -6697.53745198 A.U.
  C     -0.535837    -3.356651    -0.113690
  C     -0.105765    -2.177196    -0.811807
  C      1.246270    -2.175560    -0.820966
  C      1.695584    -3.331445    -0.121199
  C      2.931481    -3.852340     0.121687
  C      4.130508    -3.072925    -0.118358
  C      5.386476    -3.456349    -0.549868
  C      6.176479    -2.298408    -0.638758
  C      5.397374    -1.217903    -0.254814
  C      5.748256     0.184114    -0.224957
  C      4.915553     1.259023    -0.110849
  C      5.314928     2.644105    -0.089688
  C      4.337492     3.561985     0.042293
  C      2.991652     3.063364     0.154162
  C      1.850446     3.797072     0.278461
  C      0.537018     3.233274     0.498310
  C      0.102267     2.091225     1.110465
  C     -1.308079     2.098115     1.034153
  C     -1.661356     3.242825     0.373703
  C     -2.929194     3.835857     0.020811
  C     -4.059360     3.076145    -0.083125
  C     -5.430234     3.490764    -0.183188
  C     -6.216178     2.392901    -0.262973
  C     -5.376274     1.217074    -0.239272
  C     -5.767059    -0.101189    -0.336312
  C     -4.915970    -1.270462    -0.265865
  C     -5.250795    -2.556480    -0.595364
  C     -4.222840    -3.525616    -0.474913
  C     -3.005859    -3.072350    -0.062785
  C     -1.783306    -3.832644     0.173215
  O      0.575889    -4.047218     0.270656
  N      4.149543    -1.710792     0.051756
  Se     3.017817     1.168887     0.024550
  O     -0.535799     3.944870     0.055780
  N     -4.085886     1.672006    -0.084392
  Se    -3.128411    -1.234292     0.338835
  H     -0.763133    -1.471603    -1.289105
  H      1.886093    -1.465577    -1.318883
  H      5.671840    -4.458497    -0.826253
  H      7.197754    -2.235163    -0.979074
  H      6.360224     2.907892    -0.185809
  H      4.524579     4.627620     0.064497
  H     -5.763702     4.515919    -0.132477
  H     -7.292881     2.358328    -0.315122
  H     -6.241279    -2.805395    -0.953763
  H     -4.382583    -4.569006    -0.716904
  H     -1.981877     1.381031     1.469454
  H      0.711372     1.361210     1.615635
  N      3.091365    -5.143143     0.547570
  H      3.880561    -5.344792     1.139761
  H      2.250074    -5.662898     0.747643
  C      7.148276     0.454428    -0.364336
  N      8.270339     0.671244    -0.481352
  C      1.936187     5.220831     0.191386
  N      2.007566     6.365255     0.114565
  N     -2.952596     5.208329    -0.154007
  H     -2.053445     5.663401    -0.140963
  H     -3.569626     5.562754    -0.866427
  C     -7.152251    -0.341118    -0.560571
  N     -8.270068    -0.543085    -0.747334
  C     -1.897953    -5.137843     0.727265
  N     -1.999939    -6.198071     1.163258
  H      3.460303    -1.232930     0.611120
  H     -3.294696     1.138324    -0.413899
66
id_28_30_maxcontrast_3_O_Se_CNHH_CCN_CNOO SCF Done: -6922.07208200 A.U.
  C     -1.060068    -3.350269    -0.079868
  C     -0.544584    -2.277204    -0.892990
  C      0.802632    -2.394573    -0.923656
  C      1.156662    -3.525851    -0.138993
  C      2.324192    -4.185644     0.107600
  C      3.607464    -3.589732    -0.211055
  C      4.783652    -4.161362    -0.655874
  C      5.725863    -3.129895    -0.801693
  C      5.116035    -1.940274    -0.436839
  C      5.681566    -0.609988    -0.403175
  C      5.035846     0.580431    -0.254569
  C      5.672743     1.869496    -0.146167
  C      4.883788     2.937588     0.065367
  C      3.462747     2.682811     0.150444
  C      2.438232     3.535513     0.383892
  C      1.059927     3.153777     0.604015
  C      0.478870     2.117855     1.274913
  C     -0.921475     2.276231     1.137907
  C     -1.113148     3.403721     0.387855
  C     -2.280292     4.153696    -0.019925
  C     -3.502554     3.565618    -0.148899
  C     -4.785765     4.187773    -0.330325
  C     -5.725840     3.225762    -0.450059
  C     -5.080165     1.933185    -0.371376
  C     -5.665098     0.695888    -0.515150
  C     -5.001832    -0.591178    -0.430352
  C     -5.448295    -1.773937    -0.951526
  C     -4.603568    -2.898556    -0.774243
  C     -3.435139    -2.681015    -0.113290
  C     -2.367721    -3.610319     0.233546
  O     -0.010321    -4.091606     0.341676
  N      3.818267    -2.239144    -0.094014
  Se     3.150519     0.820176    -0.130697
  O      0.092943     3.935063     0.053393
  N     -3.748895     2.184089    -0.132815
  Se    -3.371158    -0.882787     0.471241
  H     -1.153713    -1.556558    -1.409478
  H      1.493048    -1.785086    -1.484506
  H      4.919527    -5.203132    -0.897596
  H      6.739975    -3.222918    -1.156093
  H      6.749329     1.948494    -0.227308
  H      5.262628     3.942445     0.156500
  H     -4.952804     5.253641    -0.311003
  H     -6.789628     3.355450    -0.571100
  H     -6.383908    -1.832426    -1.492619
  H     -4.863140    -3.880221    -1.144007
  H     -1.689771     1.676911     1.595878
  H      0.989255     1.361671     1.847669
  N      2.319399    -5.445270     0.628127
  H      3.110055    -5.735616     1.179270
  H      1.422470    -5.830032     0.888246
  C      7.107445    -0.567002    -0.543769
  N      8.249385    -0.535161    -0.663378
  N      2.701002     4.983774     0.504309
  O      3.646762     5.453914    -0.098431
  O      1.939764     5.619002     1.204555
  N     -2.103816     5.512619    -0.223671
  H     -1.158427     5.847019    -0.122991
  H     -2.596891     5.924032    -0.999067
  C     -7.048750     0.676341    -0.847477
  N     -8.165918     0.655502    -1.124953
  N     -2.729818    -4.848552     0.898656
  O     -1.843275    -5.527505     1.394908
  O     -3.910003    -5.154932     0.917029
  H      3.209929    -1.645183     0.448648
  H     -3.030643     1.510471    -0.355429
64
id_28_30_maxcontrast_3_O_Se_CNHH_CF_CNOO SCF Done: -6936.11483983 A.U.
  C     -1.335017    -3.326130    -0.123352
  C     -0.751020    -2.305876    -0.956447
  C      0.585683    -2.512296    -0.985395
  C      0.864584    -3.651175    -0.183043
  C      1.990188    -4.370779     0.089075
  C      3.308795    -3.850828    -0.220935
  C      4.461884    -4.493267    -0.631063
  C      5.459324    -3.515728    -0.787845
  C      4.902186    -2.291272    -0.461893
  C      5.530214    -1.000803    -0.447148
  C      5.010703     0.232804    -0.301513
  C      5.778167     1.445380    -0.194487
  C      5.103179     2.583968     0.047611
  C      3.665104     2.473270     0.153733
  C      2.724841     3.415901     0.409149
  C      1.319437     3.146142     0.631435
  C      0.664313     2.167250     1.317711
  C     -0.721499     2.409869     1.157268
  C     -0.833477     3.533568     0.381113
  C     -1.948123     4.332513    -0.067698
  C     -3.198218     3.810598    -0.186759
  C     -4.435832     4.501051    -0.458954
  C     -5.424762     3.593789    -0.595643
  C     -4.866056     2.270681    -0.426072
  C     -5.506414     1.085042    -0.549995
  C     -5.006232    -0.247560    -0.415324
  C     -5.608768    -1.389817    -0.871560
  C     -4.873068    -2.587375    -0.699469
  C     -3.649841    -2.468388    -0.111045
  C     -2.656446    -3.484148     0.210519
  O     -0.337617    -4.133264     0.303350
  N      3.587092    -2.511653    -0.131900
  Se     3.156585     0.655147    -0.142334
  O      0.410017     3.977251     0.051226
  N     -3.520840     2.448552    -0.104003
  Se    -3.369304    -0.670096     0.407629
  H     -1.309180    -1.553182    -1.484167
  H      1.313726    -1.956400    -1.554375
  H      4.547149    -5.546867    -0.843110
  H      6.472928    -3.665048    -1.120767
  H      6.854415     1.412406    -0.295758
  H      5.579117     3.545466     0.146107
  H     -4.523828     5.575320    -0.497547
  H     -6.470127     3.781585    -0.780094
  H     -6.571459    -1.358436    -1.362346
  H     -5.248786    -3.548785    -1.018266
  H     -1.533952     1.872651     1.615999
  H      1.120353     1.391887     1.910664
  N      1.909598    -5.617393     0.634832
  H      2.675855    -5.936191     1.204509
  H      0.989591    -5.943289     0.895028
  F      6.868292    -1.089006    -0.596641
  N      3.113966     4.828006     0.546604
  O      4.130231     5.211826    -0.004760
  O      2.381547     5.535975     1.208473
  N     -1.715974     5.688165    -0.356765
  H     -0.786038     5.992685    -0.107530
  H     -1.934833     5.955110    -1.305699
  F     -6.808767     1.145667    -0.938193
  N     -3.102214    -4.688663     0.882771
  O     -2.263331    -5.446516     1.347119
  O     -4.304049    -4.893013     0.939058
  H      2.995018    -1.861775     0.363455
  H     -2.831947     1.755665    -0.360952
66
id_28_30_maxcontrast_3_O_Se_CNOO_CCN_CNHH SCF Done: -6922.07607392 A.U.
  C      0.480482    -3.295624    -0.085985
  C      0.650628    -2.120263    -0.869899
  C      1.967717    -1.816231    -0.875773
  C      2.651887    -2.808467    -0.085058
  C      3.991604    -2.888192     0.192593
  C      4.904679    -1.809288    -0.153612
  C      6.166151    -1.786101    -0.711408
  C      6.546574    -0.440784    -0.861294
  C      5.514282     0.352138    -0.394178
  C      5.415982     1.796804    -0.376107
  C      4.296863     2.565586    -0.229808
  C      4.259950     4.006544    -0.214657
  C      3.050179     4.584690    -0.079549
  C      1.913421     3.718854     0.051418
  C      0.613118     4.111096     0.143277
  C     -0.465968     3.198057     0.479941
  C     -0.557461     2.074236     1.247364
  C     -1.933047     1.733789     1.297976
  C     -2.598730     2.672243     0.562305
  C     -4.001278     2.847451     0.250338
  C     -4.853035     1.810165     0.011146
  C     -6.300991     1.760251    -0.137859
  C     -6.661207     0.481925    -0.341255
  C     -5.476326    -0.355574    -0.329915
  C     -5.421331    -1.711820    -0.482301
  C     -4.255144    -2.570347    -0.397736
  C     -4.197419    -3.886677    -0.772592
  C     -2.945062    -4.524699    -0.604793
  C     -1.943221    -3.741023    -0.112168
  C     -0.569676    -4.121399     0.180054
  O      1.728141    -3.692489     0.359312
  N      4.515706    -0.495765     0.026193
  Se     2.518189     1.905908    -0.045058
  O     -1.705805     3.556370     0.050426
  N     -4.418364     0.500632    -0.090666
  Se    -2.590569    -2.031713     0.296110
  H     -0.133230    -1.606951    -1.402262
  H      2.450451    -1.015489    -1.408043
  H      6.735850    -2.656884    -0.983086
  H      7.466395    -0.071944    -1.286360
  H      5.178840     4.570528    -0.303636
  H      2.931388     5.659739    -0.031417
  H     -6.936846     2.624927    -0.085279
  H     -7.660649     0.099485    -0.478656
  H     -5.056539    -4.395061    -1.190716
  H     -2.772284    -5.555418    -0.886289
  H     -2.381539     0.935739     1.866790
  H      0.250804     1.589845     1.768639
  N      4.544477    -4.082744     0.795330
  O      3.782036    -4.892696     1.300311
  O      5.755107    -4.224220     0.753182
  C      6.651847     2.487618    -0.579550
  N      7.640501     3.049262    -0.750216
  N      0.231105     5.426595    -0.014548
  H      0.740117     5.984801    -0.679104
  H     -0.758449     5.614235     0.022429
  N     -4.515484     4.210586     0.291227
  O     -3.838534     5.039765     0.868932
  O     -5.581448     4.448475    -0.249942
  C     -6.656294    -2.371237    -0.769650
  N     -7.639243    -2.917975    -1.006003
  N     -0.357509    -5.373259     0.687640
  H     -1.072503    -5.766276     1.278081
  H      0.595496    -5.606457     0.930367
  H      3.773058    -0.231707     0.654666
  H     -3.448786     0.278968    -0.259914
66
id_28_30_maxcontrast_3_Se_NH_CCN_CCN_CNHH SCF Done: -6657.79730868 A.U.
  C      1.197048    -3.325862    -0.407307
  C      0.636422    -2.368779     0.501068
  C     -0.710190    -2.277508     0.541673
  C     -1.432938    -3.184932    -0.318123
  C     -2.772127    -3.411603    -0.340262
  C     -3.737766    -2.682682     0.495032
  C     -4.559723    -3.142007     1.495226
  C     -5.370263    -2.066793     1.915096
  C     -5.032441    -0.966011     1.157534
  C     -5.686431     0.324525     1.070736
  C     -5.166950     1.467649     0.537484
  C     -5.893043     2.668125     0.186813
  C     -5.031787     3.552350    -0.343297
  C     -3.697070     2.992474    -0.307121
  C     -2.557456     3.679600    -0.586843
  C     -1.203316     3.169441    -0.528806
  C     -0.660213     1.907999    -0.585903
  C      0.756994     1.844118    -0.522413
  C      1.407710     3.047811    -0.416464
  C      2.816052     3.395893    -0.377702
  C      3.905161     2.613812    -0.113277
  C      5.274779     3.083532    -0.066148
  C      6.065702     2.079747     0.341693
  C      5.254067     0.900282     0.540983
  C      5.709477    -0.323678     0.932790
  C      5.008384    -1.588558     0.939404
  C      5.412995    -2.775384     1.518964
  C      4.519698    -3.778993     1.107706
  C      3.572968    -3.190781     0.297511
  C      2.465528    -3.821395    -0.411432
  Se    -0.209241    -4.145959    -1.412055
  N     -4.005983    -1.343621     0.317434
  N     -3.841488     1.680465     0.158409
  Se     0.158800     4.451025    -0.371547
  N      3.946057     1.257978     0.200764
  N      3.858587    -1.846453     0.225370
  H      1.273847    -1.811616     1.176604
  H     -1.243277    -1.640811     1.234325
  H     -4.566539    -4.149141     1.880020
  H     -6.133285    -2.084117     2.676767
  H     -6.959910     2.773237     0.306720
  H     -5.242869     4.528046    -0.746781
  H      5.569095     4.089125    -0.320701
  H      7.134904     2.098179     0.481801
  H      6.269875    -2.889084     2.163161
  H      4.530752    -4.816090     1.403267
  H      1.276033     0.899758    -0.629602
  H     -1.256092     1.018148    -0.742431
  H     -3.087739     1.205495     0.632648
  C     -3.287408    -4.450702    -1.166686
  N     -3.679887    -5.296555    -1.842165
  C     -7.034459     0.378304     1.531050
  N     -8.116639     0.424909     1.918154
  N     -2.737722     5.056925    -0.894307
  H     -2.800094     5.670694    -0.093221
  H     -2.095564     5.419844    -1.583939
  C      3.119532     4.775572    -0.611056
  N      3.349219     5.887591    -0.793122
  C      7.075738    -0.391289     1.343970
  N      8.171251    -0.453097     1.686507
  N      2.788300    -4.976558    -1.066491
  H      2.082610    -5.681176    -1.214118
  H      3.748107    -5.274242    -1.080575
  H      3.489379    -1.245846    -0.495812
  H     -3.732500    -0.825823    -0.503218
  H      3.148365     0.796435     0.612336
64
id_28_30_maxcontrast_3_Se_NH_CCN_CNOO_CF SCF Done: -6970.12215955 A.U.
  C     -0.902808    -3.496417     0.205326
  C     -0.202483    -3.017450    -0.966787
  C      1.130451    -2.945250    -0.866515
  C      1.701675    -3.346988     0.406066
  C      2.991614    -3.162723     0.771871
  C      3.958316    -2.533047    -0.141586
  C      4.453353    -2.925903    -1.362038
  C      5.273674    -1.884622    -1.850197
  C      5.264947    -0.870443    -0.918156
  C      5.904048     0.437517    -0.861170
  C      5.251724     1.581690    -0.499725
  C      5.741282     2.936836    -0.291688
  C      4.695510     3.734550    -0.026857
  C      3.481054     2.947879    -0.036899
  C      2.250266     3.466389     0.163938
  C      0.916316     2.941518     0.234164
  C      0.401079     1.668998     0.234804
  C     -1.009152     1.589148     0.365127
  C     -1.667906     2.789916     0.474144
  C     -3.076892     3.109902     0.650458
  C     -4.179180     2.344915     0.395160
  C     -5.559573     2.765308     0.567102
  C     -6.376802     1.797006     0.128048
  C     -5.560277     0.683426    -0.337389
  C     -5.888532    -0.515072    -0.893408
  C     -4.906506    -1.568360    -1.112577
  C     -4.519827    -2.287123    -2.223615
  C     -3.461098    -3.134513    -1.839583
  C     -3.223079    -2.920920    -0.497833
  C     -2.219046    -3.427055     0.412473
  Se     0.340743    -4.029815     1.552362
  N      4.449305    -1.279559     0.116655
  N      3.878088     1.633499    -0.273728
  Se    -0.446809     4.213548     0.415536
  N     -4.239329     1.058383    -0.101980
  N     -4.107156    -1.968130    -0.068679
  H     -0.749482    -2.693036    -1.841000
  H      1.769602    -2.568644    -1.652033
  H      4.249371    -3.869367    -1.842940
  H      5.832538    -1.872426    -2.769088
  H      6.779320     3.205142    -0.343823
  H      4.716809     4.791790     0.179262
  H     -5.844334     3.718419     0.984332
  H     -7.450571     1.790740     0.113400
  H     -4.974080    -2.213444    -3.196823
  H     -2.941488    -3.844274    -2.462852
  H     -1.508460     0.631414     0.440578
  H      1.013832     0.777897     0.187082
  H      3.263111     0.911695    -0.613531
  C      3.415915    -3.474908     2.096369
  N      3.749594    -3.708163     3.172648
  N      7.304044     0.501888    -1.254381
  O      7.734918    -0.420918    -1.919619
  O      7.975546     1.464145    -0.916356
  F      2.255203     4.820644     0.333196
  C     -3.360460     4.435176     1.112322
  N     -3.573234     5.504971     1.475816
  N     -7.259021    -0.786415    -1.311746
  O     -8.151318    -0.048258    -0.930141
  O     -7.428976    -1.743432    -2.040786
  F     -2.696646    -3.725445     1.643346
  H     -4.228187    -1.689675     0.892602
  H      4.351182    -0.794568     0.995026
  H     -3.462973     0.590726    -0.542707
58
id_28_30_maxcontrast_3_Se_NH_CH_CH_CH SCF Done: -6178.19876789 A.U.
  C     -1.315271    -3.297587    -0.182550
  C     -0.708677    -2.076616    -0.359043
  C      0.708686    -2.076614    -0.359055
  C      1.315285    -3.297583    -0.182571
  C      2.685735    -3.709484    -0.194356
  C      3.816361    -2.966501    -0.130116
  C      5.162108    -3.494807    -0.197603
  C      6.037503    -2.490333    -0.024534
  C      5.310111    -1.253429     0.151542
  C      5.868902    -0.040330     0.362743
  C      5.281778     1.257807     0.437855
  C      5.928722     2.436966     0.775766
  C      5.023529     3.489522     0.612899
  C      3.814046     2.959127     0.191308
  C      2.634055     3.712951    -0.108929
  C      1.333675     3.351670    -0.171800
  C      0.675129     2.114437     0.177377
  C     -0.675145     2.114437     0.177378
  C     -1.333691     3.351671    -0.171796
  C     -2.634070     3.712952    -0.108912
  C     -3.814058     2.959121     0.191321
  C     -5.023546     3.489504     0.612912
  C     -5.928739     2.436942     0.775745
  C     -5.281786     1.257791     0.437823
  C     -5.868904    -0.040348     0.362702
  C     -5.310106    -1.253446     0.151521
  C     -6.037492    -2.490357    -0.024532
  C     -5.162092    -3.494833    -0.197564
  C     -3.816348    -2.966520    -0.130086
  C     -2.685717    -3.709497    -0.194309
  N      3.977007     1.588469     0.118820
  N     -3.949295    -1.581933     0.022592
  H      2.860457    -4.776707    -0.263749
  H     -2.860432    -4.776723    -0.263675
  H     -1.273100    -1.178470    -0.574350
  H      1.273109    -1.178470    -0.574367
  H     -2.854530     4.762922    -0.272719
  H      5.382741    -4.536869    -0.372225
  H      7.115378    -2.549091    -0.032657
  H      6.953912     2.502704     1.104638
  H      5.200844     4.536829     0.801392
  H      3.380604     0.992166    -0.432337
  H     -5.200864     4.536808     0.801424
  H     -6.953932     2.502668     1.104607
  H     -7.115366    -2.549116    -0.032661
  H     -5.382718    -4.536902    -0.372156
  H     -3.252494    -1.076334     0.549144
  H      2.854513     4.762920    -0.272746
  H     -1.245464     1.260095     0.519360
  H      1.245450     1.260096     0.519357
  H     -6.945697    -0.042909     0.477574
  H      6.945693    -0.042889     0.477635
  Se    -0.000009     4.629394    -0.657784
  Se     0.000011    -4.623506     0.037932
  N     -3.977008     1.588460     0.118821
  N      3.949300    -1.581916     0.022598
  H      3.252504    -1.076345     0.549184
  H     -3.380608     0.992181    -0.432366
64
id_28_30_maxcontrast_3_Se_O_CCN_CCN_CNHH SCF Done: -6697.52869133 A.U.
  C      1.484219    -2.995424    -0.455343
  C      0.833656    -2.202141     0.548177
  C     -0.516171    -2.180274     0.528261
  C     -1.151181    -2.981407    -0.491019
  C     -2.470238    -3.283647    -0.627479
  C     -3.552156    -2.769442     0.211031
  C     -4.538838    -3.481987     0.860470
  C     -5.386964    -2.560065     1.491380
  C     -4.916693    -1.291093     1.200946
  C     -5.567119    -0.032546     1.467316
  C     -5.176992     1.208867     1.071291
  C     -5.907545     2.440772     1.100848
  C     -5.161943     3.372644     0.477219
  C     -3.919216     2.769895     0.099894
  C     -2.838255     3.374171    -0.461201
  C     -1.480330     2.884064    -0.448990
  C     -0.884017     1.886172     0.285772
  C      0.528079     1.862308     0.252609
  C      1.129026     2.839879    -0.505219
  C      2.508789     3.275701    -0.550873
  C      3.620584     2.667349    -0.028760
  C      4.870689     3.336492     0.267988
  C      5.677398     2.475864     0.909584
  C      5.019145     1.188325     0.968415
  C      5.587886     0.026317     1.413263
  C      5.099597    -1.314365     1.236906
  C      5.688887    -2.510390     1.531433
  C      4.885296    -3.508952     0.937204
  C      3.842777    -2.874086     0.333900
  C      2.775418    -3.418788    -0.486106
  Se     0.170910    -3.717693    -1.640471
  N     -3.779449    -1.435435     0.442643
  O     -3.959397     1.437006     0.472602
  Se    -0.178266     3.880811    -1.364040
  N      3.762650     1.367097     0.422860
  O      3.953680    -1.521902     0.525131
  H      1.411874    -1.712082     1.321635
  H     -1.111257    -1.670624     1.273645
  H     -4.620119    -4.556934     0.873069
  H     -6.266155    -2.775974     2.076829
  H     -6.885773     2.550494     1.540517
  H     -5.387012     4.412454     0.313136
  H      5.060770     4.373764     0.042772
  H      6.665182     2.661282     1.300426
  H      6.606000    -2.639691     2.081947
  H      5.036467    -4.575500     0.957438
  H      1.091248     1.175646     0.870436
  H     -1.458701     1.219169     0.913395
  C     -2.850996    -4.242737    -1.611555
  N     -3.133707    -5.021497    -2.410678
  C     -6.827065    -0.103998     2.134106
  N     -7.838312    -0.156689     2.678204
  N     -3.097396     4.662236    -0.980195
  H     -2.334786     5.320383    -0.925053
  H     -3.567869     4.687739    -1.872463
  C      2.741906     4.575937    -1.100065
  N      2.918867     5.614587    -1.561315
  C      6.875260     0.119671     2.018999
  N      7.910323     0.177900     2.516073
  N      3.180661    -4.496313    -1.236654
  H      2.491072    -5.064793    -1.700128
  H      4.108772    -4.500818    -1.624438
  H     -3.307023    -0.672803    -0.017772
  H      3.160328     0.599734     0.167136
62
id_28_30_maxcontrast_3_Se_O_CH_CCN_CNOO SCF Done: -6811.36554359 A.U.
  C     -2.573189     2.486256     0.150472
  C     -1.499231     1.711815     0.736021
  C     -0.243882     2.075286     0.400849
  C     -0.125440     3.170762    -0.523424
  C      0.956505     3.845772    -0.967687
  C      2.357291     3.705004    -0.710916
  C      3.274555     4.740957    -0.845339
  C      4.508430     4.290916    -0.384956
  C      4.352334     2.965152    -0.001783
  C      5.383220     2.109928     0.518393
  C      5.369781     0.770725     0.750112
  C      6.424539    -0.055543     1.248041
  C      5.992288    -1.327888     1.246029
  C      4.647296    -1.333390     0.731130
  C      3.815917    -2.364160     0.419935
  C      2.475315    -2.320208    -0.109537
  C      1.545413    -1.325262     0.073452
  C      0.254954    -1.569691    -0.451646
  C      0.099668    -2.779402    -1.081759
  C     -1.045852    -3.485375    -1.585478
  C     -2.348108    -3.387925    -1.229871
  C     -3.343523    -4.412082    -1.499289
  C     -4.444868    -4.152344    -0.778592
  C     -4.243014    -2.899489    -0.073439
  C     -5.138747    -2.279252     0.753451
  C     -5.047718    -0.930552     1.260932
  C     -5.793444    -0.271191     2.193000
  C     -5.430710     1.094301     2.106472
  C     -4.482527     1.197158     1.139708
  C     -3.891889     2.323172     0.442348
  Se    -1.874936     3.794268    -1.005224
  N      3.035962     2.624446    -0.195932
  O      4.285043    -0.029295     0.473458
  Se     1.715695    -3.734818    -1.084029
  N     -2.980584    -2.468698    -0.405156
  O     -4.214998    -0.057046     0.630315
  H     -1.720166     0.938519     1.460008
  H      0.623414     1.612209     0.853039
  H      3.035525     5.729626    -1.203574
  H      5.429461     4.847614    -0.325389
  H      7.392015     0.313434     1.548758
  H      6.527507    -2.205576     1.557580
  H     -3.161728    -5.264348    -2.135827
  H     -5.350053    -4.734607    -0.711000
  H     -6.543073    -0.714512     2.827467
  H     -5.853476     1.918937     2.653348
  H     -0.534809    -0.834802    -0.369628
  H      1.778450    -0.438677     0.646439
  H      0.756344     4.721480    -1.578688
  C      6.619601     2.763958     0.821725
  N      7.613574     3.286603     1.062934
  N      4.397452    -3.701292     0.616157
  O      5.096966    -3.906560     1.587038
  O      4.135475    -4.540657    -0.226531
  H     -0.830098    -4.341297    -2.215029
  C     -6.324291    -2.989471     1.094760
  N     -7.277152    -3.563370     1.388083
  N     -4.829298     3.329462    -0.033320
  O     -4.416904     4.136099    -0.863726
  O     -5.955785     3.347589     0.418508
  H      2.687639     1.680324    -0.144752
  H     -2.584859    -1.608318    -0.068709
64
id_28_30_maxcontrast_3_Se_O_CNHH_CCN_CCN SCF Done: -6697.53533395 A.U.
  C     -1.770264    -2.775920     0.590071
  C     -1.198096    -1.866753    -0.366375
  C      0.101822    -2.073484    -0.686142
  C      0.758290    -3.172375    -0.046387
  C      1.948370    -3.760674    -0.360800
  C      3.030183    -3.113079    -1.088139
  C      3.879217    -3.652957    -2.038768
  C      4.893304    -2.718990    -2.283937
  C      4.662241    -1.623744    -1.465730
  C      5.565578    -0.536630    -1.179165
  C      5.332153     0.557916    -0.407888
  C      6.255000     1.500972     0.148564
  C      5.555098     2.346729     0.928900
  C      4.166830     2.005916     0.807514
  C      3.079249     2.717639     1.218446
  C      1.708585     2.574616     0.780578
  C      1.121437     1.597755     0.013708
  C     -0.190977     1.876870    -0.425217
  C     -0.704208     3.086039    -0.027078
  C     -1.899216     3.781951    -0.439313
  C     -3.059405     3.213583    -0.877588
  C     -4.120297     3.887660    -1.582330
  C     -5.125845     3.019784    -1.800114
  C     -4.775622     1.753687    -1.198979
  C     -5.619257     0.675123    -1.080910
  C     -5.390582    -0.562738    -0.388194
  C     -6.285927    -1.489571     0.060432
  C     -5.539565    -2.495828     0.707664
  C     -4.225011    -2.144516     0.608046
  C     -3.060386    -2.886256     1.028207
  Se    -0.438118    -3.993593     1.190895
  N      3.500862    -1.863818    -0.774812
  O      4.067016     0.879680     0.030098
  Se     0.517402     4.003079     1.061010
  N     -3.493446     1.889682    -0.721867
  O     -4.117675    -0.949079    -0.055072
  H     -1.810076    -1.105147    -0.826831
  H      0.611944    -1.493448    -1.446232
  H      3.754106    -4.613642    -2.512345
  H      5.727026    -2.822484    -2.959703
  H      7.317534     1.487171    -0.034439
  H      5.924595     3.178387     1.507059
  H     -4.074088     4.908478    -1.927306
  H     -6.054272     3.199448    -2.317983
  H     -7.354943    -1.435431    -0.061685
  H     -5.912066    -3.389981     1.179735
  H     -0.727585     1.216933    -1.093944
  H      1.647008     0.702661    -0.282345
  N      2.227213    -5.038575     0.048517
  H      3.150072    -5.407334    -0.100502
  H      1.474533    -5.700941     0.154217
  C      6.896728    -0.678879    -1.676176
  N      7.965150    -0.787730    -2.084957
  C      3.384290     3.831653     2.062232
  N      3.621890     4.728916     2.740459
  N     -1.809275     5.175867    -0.332224
  H     -2.674157     5.684731    -0.418252
  H     -1.043712     5.609450    -0.830979
  C     -6.929610     0.826022    -1.616761
  N     -7.991174     0.944230    -2.045297
  C     -3.356162    -3.941940     1.942747
  N     -3.572220    -4.801675     2.676087
  H      3.158308    -1.298184    -0.013398
  H     -3.075294     1.226193    -0.088107
66
id_28_30_maxcontrast_3_Se_O_CNHH_COH_CNHH SCF Done: -6589.76562125 A.U.
  C      1.715007    -2.861447    -0.585734
  C      1.074971    -2.010999     0.393836
  C     -0.259738    -2.130032     0.525333
  C     -0.920962    -3.098462    -0.319226
  C     -2.154981    -3.642792    -0.194472
  C     -3.223918    -3.088261     0.628947
  C     -4.101344    -3.765734     1.456624
  C     -5.032026    -2.836897     1.944023
  C     -4.723806    -1.606941     1.387155
  C     -5.544488    -0.431350     1.389738
  C     -5.301769     0.747739     0.774383
  C     -6.215065     1.790334     0.413539
  C     -5.537989     2.708059    -0.302775
  C     -4.159059     2.307654    -0.347188
  C     -3.101642     3.015863    -0.818856
  C     -1.708453     2.741523    -0.563370
  C     -1.071507     1.773303     0.174210
  C      0.315840     1.963398     0.385243
  C      0.867360     3.091594    -0.171971
  C      2.161926     3.708998    -0.019451
  C      3.300459     3.110914     0.436757
  C      4.483749     3.821271     0.870944
  C      5.421302     2.930339     1.235701
  C      4.902898     1.598356     1.016273
  C      5.620943     0.461405     1.190853
  C      5.274314    -0.887818     0.870558
  C      6.028653    -2.022633     0.992217
  C      5.292366    -3.062424     0.379630
  C      4.123119    -2.517856    -0.058997
  C      3.023609    -3.161213    -0.750314
  Se     0.358111    -3.793139    -1.569125
  N     -3.601940    -1.772167     0.610649
  O     -4.045352     1.086422     0.283920
  Se    -0.454908     4.025403    -1.140361
  N      3.584741     1.754691     0.594326
  O      4.098583    -1.179382     0.237534
  H      1.671227    -1.366750     1.025660
  H     -0.818546    -1.593554     1.281712
  H     -4.042593    -4.818027     1.681964
  H     -5.865583    -3.019622     2.600809
  H     -7.271370     1.787202     0.633345
  H     -5.899464     3.613482    -0.757529
  H      4.530105     4.896013     0.912905
  H      6.404108     3.119904     1.633187
  H      6.983427    -2.095077     1.485060
  H      5.556249    -4.102598     0.290783
  H      0.889744     1.299515     1.018732
  H     -1.614415     0.954706     0.624240
  N     -2.499375    -4.848828    -0.782894
  H     -3.435099    -4.940341    -1.142944
  H     -1.785030    -5.349776    -1.285846
  O     -6.768705    -0.643671     1.975009
  H     -7.077110     0.178354     2.364283
  N     -3.470503     4.211550    -1.519945
  H     -3.035335     5.037523    -1.125257
  H     -3.241660     4.162914    -2.505808
  N      2.282367     5.102435    -0.294863
  H      2.636024     5.313223    -1.218433
  H      1.440540     5.628528    -0.107378
  O      6.893127     0.608041     1.721289
  H      7.525791     0.229321     1.101770
  N      3.454893    -4.262082    -1.500060
  H      2.727310    -4.865421    -1.851192
  H      4.179829    -4.073726    -2.176374
  H     -3.212282    -1.058228     0.013447
  H      3.074125     1.019625     0.131228
64
id_28_30_maxcontrast_3_Se_O_COH_CCN_CNOO SCF Done: -6961.81592280 A.U.
  C      1.944819    -2.823225     0.236036
  C      0.936796    -2.154698     1.021983
  C     -0.347970    -2.400961     0.679701
  C     -0.550692    -3.285344    -0.426311
  C     -1.710242    -3.842421    -0.864402
  C     -3.054413    -3.489029    -0.480425
  C     -4.130723    -4.355207    -0.410270
  C     -5.221507    -3.634831     0.078321
  C     -4.805877    -2.326046     0.276624
  C     -5.618600    -1.236140     0.751727
  C     -5.325745     0.084224     0.866792
  C     -6.178283     1.138054     1.328279
  C     -5.500216     2.291288     1.235559
  C     -4.193885     1.994131     0.700161
  C     -3.187135     2.831197     0.341834
  C     -1.879716     2.549966    -0.202683
  C     -1.138529     1.405276    -0.044382
  C      0.179352     1.438471    -0.565104
  C      0.539453     2.623352    -1.152619
  C      1.795843     3.162482    -1.619624
  C      3.027255     2.937894    -1.101218
  C      4.182717     3.800365    -1.264839
  C      5.128710     3.420346    -0.388351
  C      4.659306     2.239606     0.314553
  C      5.336199     1.487375     1.237574
  C      4.908833     0.174175     1.674959
  C      5.239196    -0.622336     2.729107
  C      4.612643    -1.879213     2.496228
  C      3.937436    -1.776740     1.327421
  C      3.285646    -2.719359     0.428242
  Se     1.146765    -3.847960    -1.130563
  N     -3.478070    -2.251838    -0.054851
  O     -4.112776     0.630409     0.508273
  Se    -0.886008     3.849041    -1.137420
  N      3.391779     1.996638    -0.150110
  O      4.093138    -0.507268     0.825407
  H      1.224068    -1.544093     1.867232
  H     -1.177533    -2.012668     1.257201
  H     -4.093291    -5.400987    -0.663817
  H     -6.213957    -4.006033     0.275963
  H     -7.189445     0.990641     1.672109
  H     -5.840266     3.275056     1.502097
  H      4.204237     4.636362    -1.943886
  H      6.092556     3.872773    -0.216082
  H      5.879857    -0.348591     3.551090
  H      4.692322    -2.768837     3.099240
  H      0.830634     0.576059    -0.502398
  H     -1.516129     0.551331     0.500894
  O     -1.717818    -4.888441    -1.721334
  H     -0.866828    -5.343463    -1.705323
  C     -6.942992    -1.600067     1.153413
  N     -8.006473    -1.892141     1.474354
  N     -3.510023     4.261002     0.525072
  O     -4.056002     4.615318     1.548439
  O     -3.196680     5.010258    -0.381209
  O      1.693772     4.251695    -2.464933
  H      1.205224     3.993831    -3.253568
  C      6.571885     1.972202     1.741780
  N      7.564689     2.368388     2.168469
  N      4.179726    -3.479615    -0.418143
  O      3.672454    -4.188420    -1.290570
  O      5.376033    -3.391775    -0.235115
  H     -2.966632    -1.389015    -0.158448
  H      2.863727     1.180914     0.103510
64
id_28_30_maxcontrast_3_Se_S_CCN_CCN_CNHH SCF Done: -7343.52072375 A.U.
  C     -0.193106    -3.722087    -0.101360
  C     -0.478409    -2.452866     0.499920
  C     -1.766484    -2.042050     0.488413
  C     -2.721732    -2.943085    -0.105086
  C     -4.081867    -2.843392    -0.162316
  C     -4.895969    -1.714826     0.252239
  C     -6.195354    -1.731938     0.723075
  C     -6.592786    -0.405479     0.931037
  C     -5.536474     0.416565     0.575541
  C     -5.528114     1.857796     0.527129
  C     -4.489113     2.717733     0.306382
  C     -4.626514     4.139364     0.129634
  C     -3.477621     4.782673    -0.134917
  C     -2.298910     3.956701    -0.161621
  C     -1.023941     4.410942    -0.308305
  C      0.178219     3.605761    -0.401893
  C      0.397350     2.319663    -0.818911
  C      1.753554     1.907013    -0.830658
  C      2.664324     2.853818    -0.432137
  C      4.114287     2.797163    -0.383671
  C      4.895820     1.689452    -0.222273
  C      6.344912     1.657886    -0.179972
  C      6.739459     0.403122     0.085405
  C      5.563912    -0.436438     0.214617
  C      5.557617    -1.770858     0.504315
  C      4.428480    -2.678539     0.566181
  C      4.450326    -3.935542     1.115812
  C      3.240490    -4.635396     0.961335
  C      2.271636    -3.923416     0.305682
  C      0.964322    -4.440474    -0.088020
  Se    -1.810784    -4.458054    -0.803239
  N     -4.495651    -0.401214     0.188705
  S     -2.784653     2.275132     0.158657
  Se     1.795773     4.443737     0.051599
  N      4.476271     0.386207    -0.022604
  S      2.879554    -2.365593    -0.167507
  H      0.298391    -1.884204     0.994016
  H     -2.087105    -1.130550     0.973664
  H     -6.777446    -2.621881     0.900226
  H     -7.547003    -0.061841     1.296334
  H     -5.595546     4.614525     0.182457
  H     -3.440496     5.843913    -0.335017
  H      6.965589     2.525558    -0.337885
  H      7.748259     0.035770     0.187557
  H      5.322920    -4.336592     1.611766
  H      3.066264    -5.634879     1.333338
  H      2.045122     0.939237    -1.219200
  H     -0.397431     1.677143    -1.173219
  C     -4.813106    -3.966513    -0.652702
  N     -5.380001    -4.887006    -1.046768
  C     -6.814028     2.459610     0.708571
  N     -7.843025     2.948682     0.861559
  N     -0.755770     5.786815    -0.288683
  H     -1.518774     6.388707    -0.026832
  H     -0.241354     6.138727    -1.085008
  C      4.812444     4.041041    -0.473784
  N      5.366836     5.046520    -0.539585
  C      6.826208    -2.361694     0.789131
  N      7.839314    -2.850186     1.027563
  N      0.987304    -5.781189    -0.390922
  H      0.121169    -6.270752    -0.544970
  H      1.802799    -6.160037    -0.842607
  H     -3.685962    -0.089620    -0.323835
  H      3.526601     0.150263     0.220948
64
id_28_30_maxcontrast_3_Se_S_CNHH_CCN_CCN SCF Done: -7343.51568929 A.U.
  C      0.489050    -3.664282    -0.116220
  C     -0.033194    -2.467078     0.487869
  C     -1.381797    -2.351844     0.523073
  C     -2.139120    -3.408152    -0.074513
  C     -3.485569    -3.635591    -0.044539
  C     -4.477501    -2.655524     0.356074
  C     -5.696169    -2.876491     0.974068
  C     -6.341682    -1.641453     1.098719
  C     -5.512719    -0.673670     0.553856
  C     -5.791363     0.736836     0.426520
  C     -4.939243     1.769617     0.166547
  C     -5.335653     3.146321     0.022810
  C     -4.322015     3.998217    -0.195946
  C     -3.017424     3.386275    -0.235875
  C     -1.843419     4.072333    -0.364325
  C     -0.488209     3.563304    -0.405642
  C     -0.006345     2.319963    -0.732151
  C      1.400952     2.183865    -0.728078
  C      2.107629     3.311621    -0.377847
  C      3.524674     3.571978    -0.285455
  C      4.490416     2.623670    -0.123987
  C      5.914622     2.857116    -0.120408
  C      6.544737     1.704204     0.170037
  C      5.552711     0.663451     0.336768
  C      5.807103    -0.661415     0.586724
  C      4.887751    -1.778009     0.562491
  C      5.202179    -3.079876     0.862380
  C      4.144295    -3.981267     0.650279
  C      2.990251    -3.394300     0.205832
  C      1.780974    -4.100230    -0.198837
  Se    -0.945688    -4.706194    -0.802201
  N     -4.370528    -1.307148     0.123539
  S     -3.182926     1.645569    -0.002097
  Se     0.932423     4.727784    -0.009515
  N      4.327145     1.260155     0.123693
  S      3.236186    -1.679254     0.004968
  H      0.623897    -1.746044     0.952567
  H     -1.870798    -1.533555     1.037072
  H     -6.050882    -3.827809     1.336782
  H     -7.302752    -1.450542     1.548091
  H     -6.373352     3.437882     0.101290
  H     -4.437848     5.065874    -0.315717
  H      6.356232     3.811489    -0.354110
  H      7.606975     1.528666     0.231511
  H      6.182890    -3.372034     1.210062
  H      4.223796    -5.048217     0.806575
  H      1.882186     1.271543    -1.055320
  H     -0.649893     1.505781    -1.037777
  N     -3.996773    -4.853571    -0.411188
  H     -4.992346    -4.961825    -0.490926
  H     -3.456447    -5.688460    -0.248366
  C     -7.168326     1.079947     0.621038
  N     -8.272445     1.352087     0.785260
  C     -1.970505     5.498754    -0.436786
  N     -2.060822     6.643759    -0.485289
  N      3.962987     4.911605    -0.332261
  H      3.376421     5.550731    -0.845707
  H      4.308460     5.303425     0.530700
  C      7.167381    -0.996972     0.854022
  N      8.260916    -1.275974     1.077296
  C      2.001359    -5.414220    -0.710054
  N      2.157541    -6.479577    -1.116844
  H     -3.673137    -0.903974    -0.482740
  H      3.454351     0.860047     0.428326
66
id_28_30_maxcontrast_3_Se_S_CNOO_CCN_CNHH SCF Done: -7568.06372993 A.U.
  C     -1.120215    -3.543658    -0.119703
  C     -1.182631    -2.338704     0.643717
  C     -2.364576    -1.679810     0.631927
  C     -3.421331    -2.275198    -0.146207
  C     -4.702728    -1.809379    -0.238819
  C     -5.189663    -0.576265     0.363571
  C     -6.315831    -0.320417     1.116927
  C     -6.333457     1.050910     1.409434
  C     -5.214964     1.623920     0.831322
  C     -4.868329     3.026288     0.770953
  C     -3.675472     3.608791     0.455025
  C     -3.482058     5.023743     0.267320
  C     -2.231139     5.375700    -0.066344
  C     -1.282368     4.293587    -0.141455
  C      0.057040     4.445023    -0.326789
  C      1.056038     3.395747    -0.435742
  C      0.988137     2.095779    -0.858890
  C      2.231499     1.415624    -0.905392
  C      3.333349     2.149714    -0.532234
  C      4.715595     1.718127    -0.532078
  C      5.207100     0.476454    -0.263039
  C      6.594785     0.045587    -0.150869
  C      6.614410    -1.217323     0.296375
  C      5.251845    -1.684415     0.452262
  C      4.881842    -2.937131     0.847259
  C      3.561665    -3.538599     0.859380
  C      3.252452    -4.753465     1.418050
  C      1.934751    -5.170633     1.153987
  C      1.215772    -4.273488     0.413332
  C     -0.131886    -4.483419    -0.117510
  Se    -2.797383    -3.837347    -1.002057
  N     -4.513140     0.614725     0.216429
  S     -2.138723     2.769552     0.198805
  Se     2.822002     3.883967    -0.022905
  N      4.440431    -0.629210     0.073635
  S      2.190191    -2.897711     0.000576
  H     -0.348826    -2.008031     1.249893
  H     -2.544299    -0.786859     1.213211
  H     -7.049333    -1.054597     1.400585
  H     -7.080942     1.585813     1.972905
  H     -4.306386     5.714780     0.369978
  H     -1.955351     6.398890    -0.277380
  H      7.439436     0.664086    -0.393668
  H      7.481189    -1.826959     0.496802
  H      3.968315    -5.330913     1.985645
  H      1.511092    -6.101241     1.504599
  H      2.308623     0.411644    -1.304344
  H      0.071353     1.630534    -1.195757
  N     -5.674090    -2.608172    -0.945876
  O     -5.257399    -3.577120    -1.586773
  O     -6.851628    -2.312920    -0.881278
  C     -5.949360     3.916173     1.065166
  N     -6.810817     4.636182     1.312870
  N      0.626696     5.727149    -0.325627
  H      0.024552     6.486663    -0.055325
  H      1.191043     5.950231    -1.134300
  N      5.724944     2.760650    -0.756291
  O      5.515961     3.850521    -0.251927
  O      6.703432     2.497833    -1.426371
  C      5.939668    -3.801125     1.267028
  N      6.777184    -4.507079     1.615873
  N     -0.337091    -5.756153    -0.572361
  H     -1.258907    -6.055508    -0.844781
  H      0.442369    -6.288078    -0.919927
  H     -3.754614     0.752560    -0.432680
  H      3.458780    -0.559518     0.295580
56
id_28_30_maxcontrast_3_Se_Se_CH_CH_CH SCF Done: -10870.7645374 A.U.
  C      2.777804    -3.053916     0.205869
  C      1.900101    -2.073532     0.606332
  C      0.534389    -2.432416     0.634252
  C      0.236836    -3.718253     0.261476
  C     -1.023697    -4.404208     0.200048
  C     -2.266701    -3.881507     0.137599
  C     -3.488501    -4.652311     0.110558
  C     -4.644569    -3.973616     0.018859
  C     -4.564385    -2.533799    -0.040657
  C     -5.626431    -1.704159    -0.120297
  C     -5.680739    -0.276176    -0.173983
  C     -6.784881     0.521629    -0.442052
  C     -6.375454     1.859399    -0.395939
  C     -5.017510     1.883010    -0.107750
  C     -4.169544     3.032622     0.034160
  C     -2.820313     3.096830    -0.014343
  C     -1.862452     2.067909    -0.347832
  C     -0.560263     2.409091    -0.341083
  C     -0.236211     3.777109    -0.012549
  C      0.966106     4.393064     0.035148
  C      2.287499     3.845345    -0.097265
  C      3.422629     4.584828    -0.320600
  C      4.636230     3.875335    -0.393841
  C      4.559110     2.515467    -0.211450
  C      5.661932     1.608199    -0.234051
  C      5.668500     0.255032    -0.140390
  C      6.838030    -0.600760    -0.103393
  C      6.442144    -1.882986    -0.007484
  C      4.993735    -1.926116     0.025182
  C      4.206914    -3.028772     0.094153
  N     -4.611593     0.574075     0.011706
  N      4.576235    -0.600154    -0.023970
  Se     2.763846     2.034965     0.117618
  Se    -2.717515    -2.032122    -0.006947
  Se     1.823416    -4.626521    -0.191620
  Se    -1.865587     4.718675     0.324480
  H     -0.979228    -5.489915     0.193580
  H      4.723195    -3.980026     0.054559
  H      2.236214    -1.111640     0.968336
  H     -0.218565    -1.747322     1.000126
  H      0.967796     5.468849     0.188284
  H     -3.437696    -5.733051     0.159171
  H     -5.613331    -4.457128    -0.014439
  H     -7.773202     0.151771    -0.665948
  H     -6.982163     2.731857    -0.581052
  H     -3.752848     0.305423     0.464207
  H      3.370834     5.659820    -0.443762
  H      5.584268     4.361733    -0.587292
  H      7.850526    -0.227728    -0.132652
  H      7.067935    -2.759920     0.058399
  H      3.660492    -0.364090    -0.373810
  H     -4.716641     3.956606     0.187827
  H      0.207894     1.711689    -0.645950
  H     -2.186187     1.088940    -0.673458
  H     -6.599843    -2.183239    -0.165185
  H      6.634782     2.076007    -0.337188
66
id_28_30_maxcontrast_3_Se_Se_CNHH_CCN_CNOO SCF Done: -11574.9028132 A.U.
  C     -1.150536    -3.651127     0.133348
  C     -0.466699    -2.685892    -0.685068
  C      0.873684    -2.841176    -0.800676
  C      1.445839    -3.948388    -0.108157
  C      2.732995    -4.403158    -0.194704
  C      3.840296    -3.597484    -0.688913
  C      4.951063    -3.989334    -1.409892
  C      5.788451    -2.871084    -1.539511
  C      5.180080    -1.810917    -0.890804
  C      5.723674    -0.487523    -0.656346
  C      5.080594     0.655379    -0.299071
  C      5.751402     1.882207     0.062001
  C      4.986364     2.918550     0.427977
  C      3.551447     2.716048     0.377274
  C      2.583638     3.613960     0.644711
  C      1.141980     3.454822     0.601998
  C      0.361969     2.451529     1.101034
  C     -1.038646     2.624693     0.949449
  C     -1.424494     3.775770     0.312665
  C     -2.738770     4.326373     0.045674
  C     -3.866251     3.585078    -0.126029
  C     -5.210011     4.091907    -0.284396
  C     -6.033352     3.065683    -0.564655
  C     -5.257775     1.841359    -0.583054
  C     -5.722828     0.579424    -0.840574
  C     -4.976045    -0.662771    -0.740763
  C     -5.275505    -1.831523    -1.378106
  C     -4.444000    -2.937550    -1.068725
  C     -3.447122    -2.707936    -0.177833
  C     -2.496072    -3.673416     0.365628
  Se     0.075559    -4.896489     0.842616
  N      3.979418    -2.262498    -0.400230
  Se     3.193239     0.922911    -0.190039
  Se     0.077808     4.776345    -0.206587
  N     -3.964682     2.197975    -0.263999
  Se    -3.518212    -0.923912     0.427967
  H     -1.020481    -1.909912    -1.193079
  H      1.472710    -2.200898    -1.436758
  H      5.110267    -4.971583    -1.824844
  H      6.737094    -2.822892    -2.049440
  H      6.832025     1.932769     0.039338
  H      5.395263     3.875790     0.709106
  H     -5.471629     5.129399    -0.154922
  H     -7.099688     3.096254    -0.723500
  H     -6.102943    -1.900353    -2.072391
  H     -4.598240    -3.917155    -1.501473
  H     -1.751017     1.937692     1.386613
  H      0.780924     1.614796     1.645893
  N      3.083268    -5.665974     0.172924
  H      4.038240    -5.879625     0.401531
  H      2.381729    -6.362041     0.361625
  C      7.147904    -0.412341    -0.804334
  N      8.287850    -0.355831    -0.936020
  N      3.019177     4.974400     1.073973
  O      3.911465     5.522147     0.455374
  O      2.434448     5.448492     2.022785
  N     -2.857264     5.720020    -0.069607
  H     -2.155030     6.275874     0.390716
  H     -3.157306     6.090796    -0.956819
  C     -7.077287     0.470034    -1.268061
  N     -8.166787     0.376932    -1.627261
  N     -3.045070    -4.725360     1.181658
  O     -2.253099    -5.531396     1.681636
  O     -4.248522    -4.784198     1.346956
  H      3.411225    -1.785513     0.283953
  H     -3.170152     1.610348    -0.466701
64
id_28_30_maxcontrast_3_Se_Se_CNHH_CF_CNOO SCF Done: -11588.9472596 A.U.
  C      2.762706     2.787753     0.089459
  C      1.716036     2.223743    -0.717932
  C      0.580175     2.955076    -0.828546
  C      0.559322     4.200864    -0.138793
  C     -0.402108     5.173177    -0.203764
  C     -1.759510     4.940888    -0.673498
  C     -2.607214     5.804338    -1.342549
  C     -3.847809     5.163924    -1.477304
  C     -3.740615     3.919860    -0.882512
  C     -4.793233     2.963002    -0.677721
  C     -4.782393     1.664877    -0.334496
  C     -5.969825     0.924438     0.010975
  C     -5.806971    -0.349234     0.395507
  C     -4.454910    -0.871816     0.365614
  C     -4.029915    -2.124767     0.643115
  C     -2.675515    -2.643417     0.607497
  C     -1.514369    -2.056167     1.022534
  C     -0.329136    -2.812660     0.835494
  C     -0.499077    -4.045583     0.253836
  C      0.435402    -5.107288    -0.043506
  C      1.774100    -4.930269    -0.211978
  C      2.752996    -5.971824    -0.448343
  C      3.944279    -5.402779    -0.703524
  C      3.796543    -3.966357    -0.622593
  C      4.766581    -3.050101    -0.818320
  C      4.759641    -1.626601    -0.669683
  C      5.720119    -0.780579    -1.150336
  C      5.522900     0.591082    -0.868040
  C      4.402628     0.906285    -0.163192
  C      3.986602     2.217224     0.321216
  Se     2.217059     4.451333     0.791594
  N     -2.456130     3.786991    -0.417994
  Se    -3.260019     0.516615    -0.196980
  Se    -2.314247    -4.335491    -0.136525
  N      2.468916    -3.722229    -0.257222
  Se     3.458384    -0.666142     0.288821
  H      1.862125     1.285179    -1.231398
  H     -0.241624     2.642279    -1.461112
  H     -2.332839     6.775173    -1.722832
  H     -4.735002     5.546112    -1.953684
  H     -6.935664     1.407838    -0.031954
  H     -6.629990    -0.985644     0.675389
  H      2.510645    -7.020068    -0.399844
  H      4.882210    -5.893655    -0.906624
  H      6.566784    -1.151404    -1.710475
  H      6.226184     1.352201    -1.174876
  H      0.627204    -2.477341     1.213300
  H     -1.504866    -1.097971     1.527012
  N     -0.155562     6.460316     0.165975
  H     -0.914912     7.061797     0.433732
  H      0.782897     6.771041     0.353102
  F     -6.009834     3.535870    -0.836501
  N     -5.052735    -3.121911     1.051256
  O     -6.139041    -3.110832     0.501027
  O     -4.728534    -3.906300     1.918162
  N     -0.052526    -6.433450    -0.217845
  H     -0.807099    -6.674244     0.410096
  H     -0.299280    -6.665509    -1.171432
  F      5.960019    -3.537909    -1.248136
  N      4.958187     2.963396     1.079706
  O      4.591549     4.030698     1.582944
  O      6.090684     2.532892     1.195259
  H     -2.136719     3.071235     0.218186
  H      1.995345    -2.869383    -0.517772
66
id_28_30_maxcontrast_3_Se_Se_CNOO_CCN_CNHH SCF Done: -11574.9098803 A.U.
  C     -1.198014    -3.586229    -0.075415
  C     -1.262686    -2.352953     0.640587
  C     -2.460287    -1.722813     0.648491
  C     -3.531349    -2.373738    -0.061557
  C     -4.823447    -1.932976    -0.133319
  C     -5.304242    -0.668594     0.406369
  C     -6.412497    -0.367052     1.167978
  C     -6.426262     1.021443     1.375169
  C     -5.322703     1.557110     0.739125
  C     -4.958655     2.951716     0.600639
  C     -3.745315     3.493806     0.300129
  C     -3.515395     4.894847     0.054757
  C     -2.255727     5.261496    -0.231759
  C     -1.243927     4.236327    -0.241422
  C      0.089121     4.461487    -0.381918
  C      1.136799     3.454625    -0.457875
  C      1.134596     2.177023    -0.946004
  C      2.396909     1.532543    -0.942906
  C      3.450624     2.276372    -0.465624
  C      4.841352     1.874896    -0.414993
  C      5.335565     0.622902    -0.202654
  C      6.719038     0.177917    -0.103769
  C      6.726918    -1.112201     0.260890
  C      5.360960    -1.577205     0.384534
  C      4.974161    -2.843227     0.716339
  C      3.642553    -3.417021     0.717185
  C      3.311583    -4.620695     1.278076
  C      1.984280    -5.053224     1.064703
  C      1.190813    -4.206944     0.347831
  C     -0.174376    -4.489072    -0.095874
  Se    -2.905744    -3.964528    -0.862497
  N     -4.632017     0.512452     0.171472
  Se    -2.088155     2.557150     0.145091
  Se     2.858018     3.971421     0.086729
  N      4.557505    -0.497217     0.058993
  Se     2.161095    -2.696935    -0.195973
  H     -0.415260    -1.976510     1.199338
  H     -2.639181    -0.810752     1.199274
  H     -7.136599    -1.082645     1.515959
  H     -7.158921     1.588902     1.926256
  H     -4.341592     5.592127     0.088570
  H     -2.013375     6.290175    -0.463316
  H      7.568556     0.804624    -0.304272
  H      7.588652    -1.739950     0.424198
  H      4.031684    -5.203019     1.837609
  H      1.604646    -5.989080     1.453535
  H      2.531599     0.553103    -1.384090
  H      0.256906     1.710513    -1.374140
  N     -5.805633    -2.785058    -0.756751
  O     -5.396414    -3.783456    -1.355979
  O     -6.984953    -2.504000    -0.664135
  C     -6.039524     3.868503     0.803463
  N     -6.900136     4.610645     0.977819
  N      0.598784     5.764909    -0.366333
  H     -0.050317     6.502491    -0.148839
  H      1.219882     6.000841    -1.127923
  N      5.836590     2.946393    -0.529061
  O      5.565929     4.008051     0.005707
  O      6.864607     2.736601    -1.141281
  C      6.022118    -3.740819     1.090567
  N      6.850831    -4.474091     1.402035
  N     -0.357858    -5.784160    -0.494855
  H     -1.281572    -6.123588    -0.707541
  H      0.419528    -6.298915    -0.871872
  H     -3.916883     0.613613    -0.532205
  H      3.587221    -0.417792     0.327338
66
id_28_30_maxcontrast_3_S_NH_CCN_CCN_CNHH SCF Done: -2650.95474663 A.U.
  C      1.099623    -3.225048    -0.465311
  C      0.566959    -2.204946     0.387228
  C     -0.781672    -2.116034     0.390028
  C     -1.436361    -3.098299    -0.440933
  C     -2.764653    -3.397630    -0.510173
  C     -3.822901    -2.680410     0.199068
  C     -4.826567    -3.187794     0.990478
  C     -5.648018    -2.115566     1.386319
  C     -5.140803    -0.964516     0.820310
  C     -5.729289     0.355955     0.791380
  C     -5.142020     1.525132     0.400570
  C     -5.814442     2.777018     0.139185
  C     -4.901761     3.685358    -0.245446
  C     -3.589379     3.080426    -0.209785
  C     -2.419943     3.750379    -0.389576
  C     -1.091054     3.174212    -0.408209
  C     -0.616809     1.896965    -0.617024
  C      0.794518     1.812004    -0.614687
  C      1.418554     3.021228    -0.410851
  C      2.818797     3.405424    -0.412838
  C      3.919577     2.622656    -0.214977
  C      5.292488     3.083152    -0.221341
  C      6.093449     2.064784     0.129039
  C      5.281439     0.888743     0.347577
  C      5.734662    -0.344120     0.712856
  C      5.004023    -1.591015     0.758056
  C      5.396373    -2.780888     1.339490
  C      4.456420    -3.762128     0.983211
  C      3.494698    -3.157818     0.202339
  C      2.350731    -3.772385    -0.454658
  S     -0.227507    -4.009825    -1.341716
  N     -3.997289    -1.313553     0.127837
  N     -3.791244     1.730367     0.112803
  S      0.236540     4.273621    -0.188669
  N      3.964102     1.261302     0.070282
  N      3.816918    -1.823342     0.096525
  H      1.203770    -1.619449     1.037026
  H     -1.347679    -1.453481     1.028287
  H     -4.940100    -4.226367     1.256933
  H     -6.528009    -2.163376     2.007453
  H     -6.883299     2.903257     0.210566
  H     -5.066510     4.703169    -0.556088
  H      5.581577     4.092216    -0.468462
  H      7.168007     2.072795     0.221516
  H      6.274331    -2.910563     1.951524
  H      4.446975    -4.794290     1.295144
  H      1.320326     0.894537    -0.840956
  H     -1.251725     1.051768    -0.841045
  H     -3.080599     1.204083     0.599449
  C     -3.168267    -4.545034    -1.250965
  N     -3.474772    -5.480079    -1.848612
  C     -7.105152     0.425712     1.161968
  N     -8.210586     0.482750     1.474253
  N     -2.534053     5.157885    -0.532883
  H     -2.640597     5.670400     0.331655
  H     -1.833250     5.581333    -1.123276
  C      3.091256     4.794220    -0.622013
  N      3.306982     5.911818    -0.785270
  C      7.116684    -0.439310     1.059770
  N      8.225786    -0.522562     1.350090
  N      2.608409    -4.979680    -1.030592
  H      1.862174    -5.617870    -1.252960
  H      3.556344    -5.289745    -1.146451
  H      3.445133    -1.226830    -0.626637
  H     -3.598019    -0.747341    -0.604650
  H      3.179865     0.798096     0.505592
64
id_28_30_maxcontrast_3_S_NH_CCN_CNOO_CF SCF Done: -2963.27512602 A.U.
  C     -0.936426    -3.412330     0.372765
  C     -0.272278    -3.014288    -0.850446
  C      1.060928    -2.960892    -0.749836
  C      1.570406    -3.302301     0.566708
  C      2.849471    -3.132691     0.980447
  C      3.868968    -2.579595     0.076335
  C      4.396062    -3.040732    -1.106061
  C      5.260201    -2.043501    -1.611487
  C      5.245449    -0.986961    -0.727716
  C      5.903482     0.313054    -0.714170
  C      5.257851     1.479786    -0.418149
  C      5.754280     2.840707    -0.271924
  C      4.710347     3.658791    -0.066877
  C      3.491137     2.880105    -0.052454
  C      2.260252     3.408484     0.109801
  C      0.932524     2.864609     0.208111
  C      0.449025     1.579744     0.306968
  C     -0.956857     1.527893     0.440753
  C     -1.552943     2.769272     0.446881
  C     -2.942275     3.178262     0.607689
  C     -4.075970     2.448178     0.398790
  C     -5.438548     2.926171     0.561582
  C     -6.293897     1.965155     0.182889
  C     -5.522288     0.800763    -0.233415
  C     -5.897708    -0.411436    -0.726495
  C     -4.952014    -1.503319    -0.914713
  C     -4.618013    -2.292950    -1.994523
  C     -3.563199    -3.139634    -1.597585
  C     -3.274575    -2.854696    -0.279444
  C     -2.245705    -3.318346     0.624335
  S      0.253968    -3.836237     1.613302
  N      4.384426    -1.327901     0.294781
  N      3.881529     1.551950    -0.214181
  S     -0.360648     4.017048     0.277657
  N     -4.186555     1.140675    -0.030853
  N     -4.125376    -1.860346     0.123511
  H     -0.831454    -2.738779    -1.732447
  H      1.727732    -2.647750    -1.538918
  H      4.184606    -4.000204    -1.550742
  H      5.849571    -2.087266    -2.510104
  H      6.795070     3.098927    -0.321266
  H      4.736483     4.725318     0.084368
  H     -5.684481     3.909291     0.931219
  H     -7.367406     1.995909     0.180117
  H     -5.103115    -2.264234    -2.955012
  H     -3.078935    -3.894253    -2.196170
  H     -1.490526     0.600486     0.596887
  H      1.071925     0.696522     0.335605
  H      3.267022     0.823444    -0.540664
  C      3.205570    -3.366164     2.339993
  N      3.493104    -3.530054     3.442089
  N      7.310096     0.343390    -1.084517
  O      7.743918    -0.617933    -1.690849
  O      7.984620     1.316672    -0.786379
  F      2.248687     4.766001     0.198542
  C     -3.157585     4.536094     1.005093
  N     -3.328206     5.628562     1.319488
  N     -7.282219    -0.655286    -1.113907
  O     -8.145489     0.122038    -0.744031
  O     -7.492363    -1.631315    -1.806337
  F     -2.676074    -3.528421     1.888350
  H     -4.210760    -1.528562     1.071654
  H      4.272167    -0.802786     1.148093
  H     -3.431645     0.626732    -0.457201
58
id_28_30_maxcontrast_3_S_NH_CH_CH_CH SCF Done: -2171.35695534 A.U.
  C      1.283113     3.264572     0.267119
  C      0.674503     2.018818    -0.137249
  C     -0.674513     2.018816    -0.137240
  C     -1.283123     3.264565     0.267137
  C     -2.573961     3.668142     0.243045
  C     -3.772693     2.945169    -0.052093
  C     -4.984231     3.498611    -0.437040
  C     -5.902888     2.459129    -0.613260
  C     -5.262163     1.264566    -0.320977
  C     -5.851136    -0.034429    -0.282910
  C     -5.282894    -1.251096    -0.121954
  C     -5.993542    -2.503293     0.008368
  C     -5.104693    -3.503909     0.131749
  C     -3.765948    -2.956372     0.079777
  C     -2.620509    -3.676590     0.113166
  C     -1.264059    -3.215718     0.128669
  C     -0.706103    -1.981373     0.381555
  C      0.706111    -1.981373     0.381576
  C      1.264076    -3.215718     0.128705
  C      2.620528    -3.676586     0.113241
  C      3.765963    -2.956362     0.079844
  C      5.104711    -3.503888     0.131834
  C      5.993554    -2.503271     0.008420
  C      5.282898    -1.251082    -0.121938
  C      5.851130    -0.034414    -0.282925
  C      5.262149     1.264577    -0.321015
  C      5.902868     2.459137    -0.613327
  C      4.984211     3.498619    -0.437113
  C      3.772679     2.945180    -0.052143
  C      2.573949     3.668153     0.243006
  N     -3.917047    -1.567632    -0.015019
  N      3.948734     1.574395    -0.014758
  H     -2.757600     4.718827     0.442366
  H      2.757588     4.718840     0.442320
  H      1.263879     1.191853    -0.507992
  H     -1.263891     1.191847    -0.507973
  H      2.759105    -4.750992     0.133936
  H     -5.154385     4.552090    -0.595273
  H     -6.932212     2.544422    -0.924320
  H     -7.070506    -2.576529     0.021771
  H     -5.312305    -4.554883     0.263827
  H     -3.233974    -1.037676    -0.535858
  H      5.312331    -4.554857     0.263944
  H      7.070518    -2.576501     0.021821
  H      6.932189     2.544427    -0.924398
  H      5.154360     4.552096    -0.595364
  H      3.354353     0.959981     0.518388
  H     -2.759082    -4.750997     0.133828
  H      1.291819    -1.113369     0.648317
  H     -1.291819    -1.113369     0.648277
  H      6.928862    -0.035673    -0.388259
  H     -6.928868    -0.035693    -0.388236
  S     -0.000004     4.393460     0.736275
  S      0.000013    -4.383850    -0.135860
  N     -3.948743     1.574382    -0.014731
  N      3.917054    -1.567625    -0.014993
  H     -3.354363     0.959963     0.518413
  H      3.233969    -1.037680    -0.535827
66
id_28_30_maxcontrast_3_S_NH_CNHH_CF_CNOO SCF Done: -2889.53653583 A.U.
  C     -2.286032    -2.625002     0.494518
  C     -1.607867    -1.878911    -0.538168
  C     -0.332772    -2.267782    -0.762099
  C      0.093505    -3.356196     0.055518
  C      1.185770    -4.155708    -0.138048
  C      2.339684    -3.749877    -0.934670
  C      3.045917    -4.461075    -1.884116
  C      4.143688    -3.675788    -2.274223
  C      4.099442    -2.505429    -1.539159
  C      5.133486    -1.523137    -1.393083
  C      5.152954    -0.370825    -0.697896
  C      6.326536     0.303016    -0.200035
  C      5.945882     1.277055     0.644735
  C      4.490047     1.354354     0.639334
  C      3.629596     2.271393     1.167759
  C      2.208474     2.352786     0.822628
  C      1.143970     1.596281     1.222636
  C     -0.106785     2.077791     0.757019
  C     -0.003615     3.224244     0.001110
  C     -0.998492     4.134390    -0.535557
  C     -2.322629     3.865777    -0.673871
  C     -3.342987     4.827186    -1.039078
  C     -4.521639     4.194190    -1.158845
  C     -4.327239     2.790995    -0.878503
  C     -5.275504     1.838076    -0.928022
  C     -5.235381     0.441017    -0.618970
  C     -6.176055    -0.519182    -0.928949
  C     -5.720212    -1.744103    -0.410942
  C     -4.509642    -1.521964     0.204195
  C     -3.598650    -2.459851     0.851202
  S     -1.193357    -3.805013     1.191574
  N      2.972604    -2.547535    -0.752579
  N      4.050000     0.287018    -0.130177
  S      1.668507     3.664453    -0.182128
  N     -2.972807     2.631607    -0.510088
  N     -4.208319    -0.182574     0.056051
  H     -2.120866    -1.120185    -1.108187
  H      0.290723    -1.853690    -1.543429
  H      2.768826    -5.429157    -2.269641
  H      4.906329    -3.926739    -2.992429
  H      7.334872    -0.000537    -0.432686
  H      6.569420     1.935894     1.218310
  H     -3.132902     5.876470    -1.157179
  H     -5.481415     4.624582    -1.394986
  H     -7.084027    -0.338465    -1.479560
  H     -6.215278    -2.698246    -0.470253
  H     -1.052497     1.652097     1.057627
  H      1.245749     0.752884     1.893431
  H      3.147394     0.338847    -0.581081
  N      1.271173    -5.408629     0.380508
  H      2.163218    -5.866077     0.448816
  H      0.477168    -5.838909     0.825740
  F      6.304414    -1.915300    -1.937065
  N      4.125459     3.314462     2.050731
  O      5.318651     3.357339     2.318625
  O      3.306231     4.092968     2.503266
  N     -0.586378     5.443962    -0.925764
  H      0.092343     5.853477    -0.297192
  H     -0.246055     5.498691    -1.877524
  F     -6.493148     2.233694    -1.374908
  N     -4.169488    -3.353521     1.823697
  O     -3.399074    -4.112291     2.414013
  O     -5.370449    -3.331454     2.021180
  H     -3.531867     0.302472     0.624232
  H      2.783996    -1.923962     0.018238
  H     -2.478184     1.795618    -0.787486
66
id_28_30_maxcontrast_3_S_O_CCHHH_CF_CNOO SCF Done: -2897.15545650 A.U.
  C     -2.401723    -2.468012     0.486568
  C     -1.599718    -1.879434    -0.569477
  C     -0.317467    -2.279201    -0.577346
  C      0.013407    -3.224005     0.465411
  C      1.129808    -3.974080     0.591123
  C      2.308149    -3.787031    -0.249808
  C      3.038190    -4.752172    -0.923596
  C      4.111486    -4.117579    -1.558520
  C      4.042661    -2.771554    -1.239582
  C      5.059975    -1.800103    -1.460812
  C      5.179575    -0.523736    -1.047510
  C      6.346157     0.290343    -0.990574
  C      6.033724     1.413231    -0.314134
  C      4.631153     1.359924     0.006232
  C      3.787660     2.262145     0.592146
  C      2.338981     2.268867     0.561564
  C      1.511685     1.495086    -0.227418
  C      0.181300     1.951615    -0.284112
  C     -0.041976     3.095941     0.454853
  C     -1.151190     4.027257     0.468023
  C     -2.367309     3.785404    -0.096261
  C     -3.342798     4.778904    -0.509748
  C     -4.362079     4.170812    -1.138363
  C     -4.144762     2.743408    -1.081349
  C     -5.048014     1.815878    -1.461399
  C     -5.118579     0.413034    -1.222282
  C     -6.115581    -0.471885    -1.511843
  C     -5.766492    -1.685201    -0.875304
  C     -4.578582    -1.481776    -0.245585
  C     -3.752906    -2.324832     0.596291
  S     -1.401994    -3.468437     1.514620
  N      2.919106    -2.579329    -0.470354
  O      4.137715     0.158796    -0.444946
  S      1.410830     3.542573     1.304643
  N     -2.892619     2.555599    -0.506469
  O     -4.159097    -0.187809    -0.465003
  H     -2.041641    -1.225306    -1.305795
  H      0.396619    -1.991517    -1.336356
  H      2.793221    -5.800746    -0.969623
  H      4.880523    -4.571618    -2.160629
  H      7.304069     0.009119    -1.396388
  H      6.675519     2.239975    -0.078072
  H     -3.217432     5.842180    -0.391363
  H     -5.224377     4.626518    -1.596310
  H     -7.001225    -0.254503    -2.083695
  H     -6.329853    -2.600898    -0.855091
  H     -0.560728     1.506412    -0.930218
  H      1.877001     0.672653    -0.822466
  F      6.145157    -2.301186    -2.085239
  N      4.437921     3.395184     1.248539
  O      5.490129     3.828255     0.814171
  O      3.874757     3.852342     2.227710
  F     -6.174125     2.281096    -2.064417
  N     -4.459410    -3.127140     1.579784
  O     -3.787729    -3.666185     2.450894
  O     -5.666329    -3.242119     1.487900
  H      2.694034    -1.718734     0.007464
  H     -2.629379     1.683780    -0.074559
  C     -0.869303     5.398401     1.035179
  H     -0.483835     5.318659     2.055233
  H     -0.116783     5.934696     0.450377
  H     -1.765487     6.010014     1.092939
  C      1.240575    -5.092894     1.589493
  H      0.286691    -5.337028     2.053349
  H      1.622313    -5.994386     1.106107
  H      1.953480    -4.831602     2.376343
64
id_28_30_maxcontrast_3_S_O_CCN_CCN_CNHH SCF Done: -2690.68667095 A.U.
  C     -1.396156    -2.974350     0.559906
  C     -0.824303    -2.139680    -0.457244
  C      0.525421    -2.115984    -0.472544
  C      1.141240    -2.961568     0.523096
  C      2.455885    -3.290464     0.665373
  C      3.559327    -2.739180    -0.116076
  C      4.575645    -3.419190    -0.755335
  C      5.444722    -2.468062    -1.309093
  C      4.957063    -1.214202    -0.983476
  C      5.612297     0.056432    -1.167732
  C      5.191585     1.281814    -0.753848
  C      5.909611     2.520919    -0.710187
  C      5.118517     3.431321    -0.111655
  C      3.862349     2.807515     0.177789
  C      2.740347     3.388275     0.676102
  C      1.396972     2.864084     0.579346
  C      0.873594     1.820206    -0.153580
  C     -0.534035     1.801324    -0.174748
  C     -1.111816     2.831549     0.535382
  C     -2.479326     3.309477     0.560164
  C     -3.609314     2.682329     0.108519
  C     -4.864535     3.341934    -0.188768
  C     -5.703028     2.445901    -0.732992
  C     -5.054313     1.151857    -0.733422
  C     -5.644419    -0.030127    -1.087745
  C     -5.144933    -1.362442    -0.884476
  C     -5.753834    -2.567415    -1.089177
  C     -4.900349    -3.546314    -0.535008
  C     -3.812130    -2.892374    -0.041647
  C     -2.675695    -3.420118     0.686187
  S     -0.101349    -3.663153     1.552668
  N      3.789152    -1.395079    -0.280995
  O      3.940494     1.482877    -0.217353
  S      0.116955     3.791535     1.300316
  N     -3.776727     1.355578    -0.249085
  O     -3.943257    -1.546308    -0.262844
  H     -1.443802    -1.635953    -1.186946
  H      1.119114    -1.592107    -1.207663
  H      4.663261    -4.492285    -0.810479
  H      6.348264    -2.655569    -1.866596
  H      6.910293     2.650562    -1.089835
  H      5.321376     4.469696     0.087102
  H     -5.038392     4.393955    -0.028250
  H     -6.705363     2.612525    -1.094105
  H     -6.712146    -2.714436    -1.559128
  H     -5.047445    -4.613351    -0.513228
  H     -1.098813     1.100154    -0.772095
  H      1.491090     1.135471    -0.715128
  C      2.804044    -4.310048     1.598250
  N      3.067009    -5.139898     2.351407
  C      6.907021     0.015061    -1.767410
  N      7.946346    -0.013061    -2.257679
  N      2.935682     4.679136     1.217671
  H      2.151690     5.308738     1.131108
  H      3.330343     4.698303     2.146781
  C     -2.670574     4.656728     1.000782
  N     -2.820367     5.735515     1.369868
  C     -6.961914     0.036360    -1.629638
  N     -8.021949     0.072445    -2.073158
  N     -2.994282    -4.515004     1.455502
  H     -2.252341    -5.038832     1.890778
  H     -3.882090    -4.526332     1.929271
  H      3.299746    -0.656074     0.199577
  H     -3.166220     0.602034     0.027359
62
id_28_30_maxcontrast_3_S_O_CCN_CF_CNOO SCF Done: -3002.99720820 A.U.
  C      2.386548     2.568749    -0.305559
  C      1.334438     1.741997    -0.858842
  C      0.092783     2.113090    -0.494653
  C      0.061689     3.225577     0.418443
  C     -1.008395     3.888365     0.944084
  C     -2.422376     3.669743     0.732832
  C     -3.404629     4.643685     0.852318
  C     -4.618610     4.081660     0.461326
  C     -4.374401     2.759501     0.127928
  C     -5.345230     1.834552    -0.352872
  C     -5.289103     0.527447    -0.668234
  C     -6.320328    -0.294244    -1.211637
  C     -5.818513    -1.531016    -1.374630
  C     -4.458422    -1.521019    -0.893510
  C     -3.563919    -2.532602    -0.714146
  C     -2.247697    -2.443325    -0.110737
  C     -1.414747    -1.350635    -0.104542
  C     -0.180224    -1.576044     0.547271
  C     -0.065829    -2.851195     1.041633
  C      1.063698    -3.547562     1.643737
  C      2.370505    -3.393379     1.265055
  C      3.469334    -4.291800     1.581061
  C      4.527384    -3.960960     0.822465
  C      4.188312    -2.780876     0.056771
  C      5.000329    -2.113953    -0.785324
  C      4.892902    -0.798455    -1.337384
  C      5.685862    -0.162942    -2.247997
  C      5.319192     1.201194    -2.211473
  C      4.324582     1.322573    -1.288177
  C      3.701452     2.458739    -0.642436
  S      1.709583     3.780309     0.758301
  N     -3.029173     2.519324     0.286784
  O     -4.153461    -0.241889    -0.498333
  S     -1.495699    -3.776972     0.715275
  N      2.879884    -2.454714     0.402484
  O      4.030507     0.084492    -0.765795
  H      1.553950     0.954449    -1.565365
  H     -0.800947     1.662647    -0.899009
  H     -3.228589     5.661721     1.159394
  H     -5.578915     4.565498     0.407139
  H     -7.315533     0.051846    -1.437518
  H     -6.314007    -2.398080    -1.769255
  H      3.386284    -5.110587     2.277925
  H      5.489669    -4.444799     0.782333
  H      6.463818    -0.621922    -2.834303
  H      5.760452     2.013134    -2.761124
  H      0.567480    -0.806008     0.682104
  H     -1.679547    -0.425859    -0.592517
  C     -0.728946     5.036294     1.757170
  N     -0.508207     5.957771     2.406568
  F     -6.552715     2.405224    -0.541698
  N     -4.024693    -3.858830    -1.122716
  O     -4.772433    -3.958513    -2.078695
  O     -3.621931    -4.806843    -0.474043
  C      0.782799    -4.612486     2.547723
  N      0.561426    -5.471168     3.281307
  F      6.173203    -2.707423    -1.100161
  N      4.605169     3.542929    -0.268325
  O      4.219177     4.316172     0.595478
  O      5.668648     3.637161    -0.845948
  H     -2.624824     1.595801     0.296410
  H      2.316627    -1.787286    -0.096709
60
id_28_30_maxcontrast_3_S_O_CF_CF_CNOO SCF Done: -3017.04957567 A.U.
  C     -2.721465    -2.377726     0.159459
  C     -1.766410    -1.611390    -0.613750
  C     -0.487401    -2.010783    -0.469073
  C     -0.333421    -3.108136     0.443108
  C      0.745736    -3.872338     0.703213
  C      2.104573    -3.829212     0.249841
  C      2.905979    -4.943464     0.055073
  C      4.132178    -4.501991    -0.439258
  C      4.076885    -3.117980    -0.512938
  C      5.166021    -2.266649    -0.855772
  C      5.329043    -0.931632    -0.799094
  C      6.521943    -0.177321    -0.997058
  C      6.246888     1.108973    -0.711088
  C      4.856007     1.193277    -0.348383
  C      4.083531     2.245606     0.046527
  C      2.653487     2.264214     0.258068
  C      1.729855     1.391083    -0.281721
  C      0.393264     1.773435    -0.071874
  C      0.283444     2.951315     0.634708
  C     -0.838456     3.798692     0.887627
  C     -2.130771     3.731064     0.494573
  C     -3.029293     4.863496     0.438809
  C     -4.161670     4.483225    -0.177912
  C     -4.075298     3.070553    -0.470639
  C     -5.063036     2.321087    -1.000678
  C     -5.200465     0.908677    -1.130539
  C     -6.210034     0.173410    -1.678344
  C     -5.942462    -1.175368    -1.354338
  C     -4.787282    -1.195173    -0.632519
  C     -4.079282    -2.242490     0.072049
  S     -1.896619    -3.572867     1.135434
  N      2.825626    -2.716506    -0.112206
  O      4.316444    -0.069485    -0.427083
  S      1.842527     3.562839     1.087988
  N     -2.802039     2.653922    -0.079846
  O     -4.306701     0.090475    -0.506458
  H     -2.090402    -0.836152    -1.292112
  H      0.337602    -1.592522    -1.028906
  H      2.598955    -5.960008     0.235357
  H      4.986136    -5.099996    -0.708425
  H      7.465533    -0.601656    -1.298110
  H      6.913240     1.949842    -0.749486
  H     -2.766509     5.848849     0.786678
  H     -5.017048     5.091470    -0.421954
  H     -7.053367     0.569037    -2.218043
  H     -6.539949    -2.036405    -1.591807
  H     -0.447432     1.236042    -0.483844
  H      2.019747     0.543787    -0.884738
  F      0.521434    -4.969114     1.456476
  F      6.264020    -2.953730    -1.234700
  N      4.801657     3.503035     0.262293
  O      5.744769     3.785941    -0.452643
  O      4.401832     4.208965     1.170162
  F     -0.489806     4.972302     1.487223
  F     -6.177850     2.981831    -1.402835
  N     -4.910451    -3.234939     0.728256
  O     -4.368467    -3.962166     1.552419
  O     -6.085278    -3.316848     0.425433
  H      2.575645    -1.759879     0.091572
  H     -2.613733     1.694064     0.161001
62
id_28_30_maxcontrast_3_S_O_CH_CCN_CNOO SCF Done: -2804.51873503 A.U.
  C      2.387297    -2.590901    -0.256228
  C      1.496465    -1.776447     0.546865
  C      0.187003    -2.029087     0.356142
  C     -0.070190    -3.061191    -0.612564
  C     -1.204924    -3.725738    -0.922287
  C     -2.553870    -3.552803    -0.478852
  C     -3.482234    -4.580704    -0.367784
  C     -4.649305    -4.051943     0.176116
  C     -4.447360    -2.689000     0.355489
  C     -5.440910    -1.739690     0.772540
  C     -5.403811    -0.380541     0.743273
  C     -6.460413     0.545830     0.998732
  C     -6.011136     1.779731     0.706896
  C     -4.640240     1.659554     0.289135
  C     -3.744472     2.592538    -0.133393
  C     -2.332015     2.436275    -0.379832
  C     -1.496089     1.494969     0.188681
  C     -0.130905     1.722294    -0.056673
  C      0.101243     2.847394    -0.819320
  C      1.288702     3.589021    -1.128614
  C      2.574183     3.397968    -0.749028
  C      3.583031     4.440186    -0.767224
  C      4.672257     4.006569    -0.113554
  C      4.450525     2.628074     0.276996
  C      5.354655     1.812454     0.900622
  C      5.247570     0.389505     1.097739
  C      6.067186    -0.480623     1.754309
  C      5.608039    -1.781148     1.443563
  C      4.532534    -1.642737     0.624058
  C      3.746490    -2.589595    -0.139201
  S      1.460977    -3.627394    -1.309982
  N     -3.158028    -2.403056    -0.023855
  O     -4.293605     0.326673     0.344065
  S     -1.397333     3.590229    -1.282664
  N      3.170410     2.310131    -0.121101
  O      4.283697    -0.299968     0.423313
  H      1.887333    -1.091037     1.285353
  H     -0.600777    -1.566427     0.934328
  H     -3.292815    -5.610592    -0.625445
  H     -5.561937    -4.577193     0.406541
  H     -7.444775     0.263913     1.336605
  H     -6.544764     2.709295     0.776466
  H      3.417371     5.420308    -1.187484
  H      5.582429     4.546122     0.094689
  H      6.920107    -0.209336     2.354218
  H      6.038480    -2.717859     1.749753
  H      0.649249     1.112164     0.372578
  H     -1.865575     0.714622     0.837801
  H     -1.088930    -4.600636    -1.555210
  C     -6.679808    -2.304007     1.212715
  N     -7.674941    -2.754792     1.567601
  N     -4.298053     3.939084    -0.339303
  O     -5.117599     4.372904     0.445218
  O     -3.887467     4.547180    -1.309372
  H      1.119119     4.536522    -1.626999
  C      6.573641     2.401015     1.343706
  N      7.554995     2.870568     1.717061
  N      4.497703    -3.627254    -0.826873
  O      3.909234    -4.259663    -1.696018
  O      5.650013    -3.834107    -0.501491
  H     -2.804107    -1.467453    -0.153642
  H      2.833668     1.361977    -0.155798
60
id_28_30_maxcontrast_3_S_O_CH_CF_CNOO SCF Done: -2818.55885374 A.U.
  C     -2.782192    -2.338381     0.201724
  C     -1.798812    -1.538698    -0.499413
  C     -0.524021    -1.945417    -0.331336
  C     -0.390147    -3.098044     0.516315
  C      0.659162    -3.911030     0.773396
  C      2.030641    -3.865901     0.374366
  C      2.843784    -4.988490     0.255777
  C      4.083273    -4.579773    -0.226575
  C      4.035977    -3.198885    -0.365484
  C      5.138749    -2.374175    -0.718518
  C      5.325356    -1.039465    -0.703703
  C      6.533776    -0.317310    -0.916508
  C      6.285106     0.982997    -0.667632
  C      4.896900     1.105582    -0.310670
  C      4.146687     2.182015     0.065897
  C      2.718043     2.233680     0.274683
  C      1.770575     1.392611    -0.273801
  C      0.442165     1.804964    -0.057312
  C      0.349379     2.977325     0.662334
  C     -0.736703     3.870377     0.937050
  C     -2.044577     3.795298     0.588565
  C     -2.949612     4.929024     0.583151
  C     -4.112359     4.565582     0.018476
  C     -4.042051     3.155158    -0.296389
  C     -5.050842     2.425303    -0.813625
  C     -5.210190     1.019950    -0.987435
  C     -6.236393     0.323868    -1.555384
  C     -5.989584    -1.040389    -1.288688
  C     -4.829465    -1.108312    -0.575629
  C     -4.138059    -2.194455     0.083654
  S     -1.982389    -3.572467     1.139652
  N      2.774363    -2.777535    -0.018789
  O      4.329537    -0.146062    -0.362838
  S      1.928959     3.534191     1.121172
  N     -2.760162     2.734646     0.046919
  O     -4.325839     0.163024    -0.403676
  H     -2.101295    -0.731567    -1.150058
  H      0.315206    -1.494695    -0.842675
  H      2.530012    -5.997503     0.471439
  H      4.942479    -5.191200    -0.443852
  H      7.469386    -0.769803    -1.200871
  H      6.969121     1.808246    -0.725847
  H     -2.669781     5.911895     0.930248
  H     -4.977957     5.176821    -0.176700
  H     -7.076332     0.754885    -2.072765
  H     -6.602385    -1.880746    -1.557508
  H     -0.407514     1.293482    -0.484875
  H      2.041043     0.547015    -0.889043
  F      6.233112    -3.087464    -1.062278
  N      4.890616     3.425298     0.266250
  O      5.848689     3.673850    -0.442668
  O      4.498970     4.158822     1.156497
  F     -6.168378     3.108649    -1.171440
  N     -4.984639    -3.221102     0.663188
  O     -4.465334    -3.991503     1.462557
  O     -6.151253    -3.288117     0.325284
  H      2.521002    -1.811065     0.122408
  H     -2.523667     1.766363     0.185383
  H     -0.452961     4.820063     1.375149
  H      0.429089    -4.819744     1.321888
64
id_28_30_maxcontrast_3_S_O_CNHH_CCN_CCN SCF Done: -2690.69034284 A.U.
  C     -1.639865    -2.816599     0.626011
  C     -1.123733    -1.863393    -0.319356
  C      0.191171    -2.020382    -0.603188
  C      0.826063    -3.102068     0.084183
  C      2.038411    -3.687535    -0.155995
  C      3.149430    -3.045511    -0.836711
  C      4.068935    -3.616399    -1.699841
  C      5.072478    -2.671054    -1.938307
  C      4.764831    -1.535793    -1.202943
  C      5.619781    -0.404574    -0.946651
  C      5.325885     0.727381    -0.252940
  C      6.198770     1.738478     0.260658
  C      5.448301     2.609960     0.962680
  C      4.078493     2.207490     0.835672
  C      2.954925     2.893346     1.190317
  C      1.598280     2.644932     0.759179
  C      1.073446     1.628933    -0.008824
  C     -0.259565     1.852376    -0.395613
  C     -0.777775     3.039924     0.072107
  C     -2.010056     3.715741    -0.260887
  C     -3.161752     3.111990    -0.678673
  C     -4.258058     3.780392    -1.328906
  C     -5.249851     2.893196    -1.535996
  C     -4.847467     1.619346    -0.986216
  C     -5.652859     0.510465    -0.880395
  C     -5.363336    -0.744919    -0.246122
  C     -6.212790    -1.728614     0.170828
  C     -5.417560    -2.726866     0.769716
  C     -4.120230    -2.314344     0.675388
  C     -2.921044    -3.011167     1.068721
  S     -0.339159    -3.870065     1.170926
  N      3.569033    -1.766712    -0.568869
  O      4.038239     1.030848     0.130884
  S      0.397309     3.869166     1.047049
  N     -3.553351     1.774731    -0.544823
  O     -4.071100    -1.089278     0.060437
  H     -1.770690    -1.136558    -0.785682
  H      0.717528    -1.436555    -1.347199
  H      3.993553    -4.607207    -2.117744
  H      5.947649    -2.789392    -2.556788
  H      7.265800     1.751423     0.106031
  H      5.772459     3.492012     1.491156
  H     -4.226324     4.813812    -1.632677
  H     -6.198844     3.061575    -2.019369
  H     -7.284305    -1.716379     0.059656
  H     -5.746218    -3.654752     1.207989
  H     -0.805444     1.199874    -1.061659
  H      1.653663     0.779621    -0.331947
  N      2.296477    -4.970692     0.236307
  H      3.243692    -5.265383     0.396427
  H      1.553755    -5.562372     0.570217
  C      6.972018    -0.529486    -1.389297
  N      8.057834    -0.624882    -1.753000
  C      3.193157     4.070657     1.965788
  N      3.381783     5.016802     2.590769
  N     -2.009457     5.112348    -0.212999
  H     -2.719446     5.562530     0.340499
  H     -1.117369     5.578195    -0.204386
  C     -6.984495     0.637583    -1.368585
  N     -8.063145     0.733789    -1.757975
  C     -3.154139    -4.107377     1.951157
  N     -3.327146    -4.998313     2.658371
  H      3.169198    -1.167643     0.137002
  H     -3.099161     1.102858     0.054096
66
id_28_30_maxcontrast_3_S_O_CNHH_CF_CCHHH SCF Done: -2598.87623451 A.U.
  C     -1.666305    -2.964363     0.636963
  C     -1.130666    -1.930594    -0.223452
  C      0.183211    -2.048210    -0.504614
  C      0.829958    -3.191325     0.082710
  C      2.057397    -3.722330    -0.164761
  C      3.165512    -3.028483    -0.800957
  C      4.125705    -3.560075    -1.642909
  C      5.103959    -2.577991    -1.854630
  C      4.734991    -1.461545    -1.124824
  C      5.533371    -0.305418    -0.860654
  C      5.263484     0.831603    -0.196349
  C      6.175638     1.829531     0.277435
  C      5.460036     2.735074     0.967103
  C      4.063992     2.382900     0.880706
  C      2.970006     3.103270     1.221717
  C      1.626199     2.801816     0.778104
  C      1.090358     1.712841     0.127974
  C     -0.244173     1.891117    -0.288624
  C     -0.765655     3.125168     0.027411
  C     -2.012404     3.756534    -0.336579
  C     -3.157754     3.107764    -0.685541
  C     -4.325652     3.734240    -1.264366
  C     -5.298289     2.815454    -1.395465
  C     -4.809677     1.554278    -0.884827
  C     -5.561560     0.441568    -0.747078
  C     -5.299355    -0.843056    -0.194048
  C     -6.181434    -1.829092     0.139412
  C     -5.416817    -2.868703     0.707838
  C     -4.103975    -2.479035     0.678054
  C     -2.929720    -3.215963     1.063902
  S     -0.346407    -4.068497     1.078352
  N      3.535623    -1.737048    -0.514506
  O      3.987844     1.173956     0.200209
  S      0.417468     4.058834     0.898573
  N     -3.475551     1.755817    -0.538753
  O     -4.026424    -1.222547     0.126052
  H     -1.770140    -1.159180    -0.623196
  H      0.713828    -1.382062    -1.172324
  H      4.092910    -4.552697    -2.061516
  H      5.998522    -2.658230    -2.449228
  H      7.238749     1.809493     0.103604
  H      5.843466     3.615622     1.454105
  H     -4.345569     4.771617    -1.552756
  H     -6.286397     2.948354    -1.804082
  H     -7.247264    -1.788955    -0.005569
  H     -5.785148    -3.813369     1.069761
  H     -0.787161     1.158522    -0.868478
  H      1.664600     0.826876    -0.086665
  N      2.351667    -5.036120     0.148427
  H      3.282054    -5.242580     0.472736
  H      1.617373    -5.613244     0.524772
  F      6.819256    -0.444904    -1.269685
  N     -2.067102     5.177502    -0.370422
  H     -2.485027     5.597074     0.449259
  H     -1.179445     5.613230    -0.575904
  F     -6.865862     0.559188    -1.124507
  H      3.103273    -1.151494     0.183588
  H     -2.980934     1.139123     0.086380
  C      3.162866     4.376532     2.008591
  H      2.958160     5.260078     1.396646
  H      2.478810     4.404450     2.859925
  H      4.170736     4.469623     2.404137
  C     -3.197888    -4.437671     1.909244
  H     -3.299442    -5.337937     1.293937
  H     -2.382125    -4.612008     2.612770
  H     -4.107350    -4.323575     2.496790
62
id_28_30_maxcontrast_3_S_O_CNHH_CF_CCN SCF Done: -2704.72801570 A.U.
  C     -1.806374    -2.868996     0.503842
  C     -1.206334    -1.865640    -0.333413
  C      0.106058    -2.075284    -0.596643
  C      0.657341    -3.248718     0.007265
  C      1.851210    -3.873981    -0.222398
  C      3.021307    -3.256490    -0.820916
  C      3.969092    -3.855782    -1.633824
  C      5.014342    -2.943513    -1.817435
  C      4.696866    -1.800253    -1.102568
  C      5.561830    -0.696341    -0.833730
  C      5.344199     0.477701    -0.214186
  C      6.290395     1.442968     0.252711
  C      5.600630     2.421648     0.869126
  C      4.201776     2.123840     0.739737
  C      3.132967     2.914860     1.039798
  C      1.756085     2.720312     0.639751
  C      1.144972     1.662555     0.008456
  C     -0.184417     1.927167    -0.375520
  C     -0.613543     3.195022    -0.046568
  C     -1.825127     3.906587    -0.374080
  C     -3.014693     3.330896    -0.707324
  C     -4.154204     4.032699    -1.254135
  C     -5.182053     3.174246    -1.374777
  C     -4.757987     1.880890    -0.889354
  C     -5.570330     0.811499    -0.748542
  C     -5.368853    -0.495379    -0.224539
  C     -6.297300    -1.433416     0.124207
  C     -5.580591    -2.535596     0.632614
  C     -4.253344    -2.220156     0.554865
  C     -3.110060    -3.028618     0.895433
  S     -0.586298    -4.040608     0.985752
  N      3.464352    -1.991460    -0.527724
  O      4.071596     0.908541     0.118855
  S      0.647614     4.054173     0.789192
  N     -3.407262     1.998645    -0.569113
  O     -4.107955    -0.961945     0.035070
  H     -1.793114    -1.058011    -0.742607
  H      0.687032    -1.453772    -1.265641
  H      3.882443    -4.842875    -2.058086
  H      5.917128    -3.084229    -2.387833
  H      7.356800     1.356624     0.124502
  H      5.985366     3.311133     1.341216
  H     -4.118671     5.072875    -1.530689
  H     -6.168508     3.370085    -1.761480
  H     -7.363445    -1.322187     0.026498
  H     -5.979047    -3.465512     1.003333
  H     -0.788945     1.234319    -0.942794
  H      1.659593     0.742116    -0.216922
  N      2.031218    -5.193958     0.093302
  H      2.952214    -5.527100     0.319716
  H      1.248537    -5.754853     0.386646
  F      6.841961    -0.925699    -1.198705
  C      3.459548     4.127579     1.720549
  N      3.724565     5.102780     2.269471
  N     -1.794661     5.326182    -0.384838
  H     -2.183424     5.762750     0.439932
  H     -0.891549     5.720148    -0.605990
  F     -6.873084     1.010544    -1.088213
  C     -3.431745    -4.185876     1.664191
  N     -3.679289    -5.126407     2.279132
  H      3.048228    -1.376484     0.155164
  H     -2.943143     1.352506     0.049634
60
id_28_30_maxcontrast_3_S_O_CNHH_CF_CF SCF Done: -2718.77079887 A.U.
  C     -1.334901    -3.064290     0.463560
  C     -0.812799    -1.956552    -0.298260
  C      0.512844    -2.034174    -0.539924
  C      1.162004    -3.196573     0.003510
  C      2.427258    -3.660706    -0.187963
  C      3.543637    -2.885367    -0.698476
  C      4.622917    -3.346069    -1.432612
  C      5.541879    -2.295154    -1.553906
  C      5.016031    -1.205215    -0.882199
  C      5.680782     0.026492    -0.592559
  C      5.242341     1.169248    -0.036930
  C      5.997760     2.300795     0.416712
  C      5.131592     3.188987     0.938343
  C      3.808558     2.659160     0.771866
  C      2.632736     3.283261     0.974543
  C      1.302105     2.935364     0.593317
  C      0.809641     1.800087    -0.005975
  C     -0.544866     1.910608    -0.372109
  C     -1.107677     3.129206    -0.056072
  C     -2.409502     3.676436    -0.347839
  C     -3.526697     2.943632    -0.616709
  C     -4.782921     3.477596    -1.093329
  C     -5.688140     2.484614    -1.152917
  C     -5.058755     1.263756    -0.702975
  C     -5.696142     0.085255    -0.531680
  C     -5.265326    -1.183437    -0.054504
  C     -6.013830    -2.262613     0.322093
  C     -5.105343    -3.254091     0.745261
  C     -3.852769    -2.731177     0.591102
  C     -2.595900    -3.364602     0.825986
  S     -0.031347    -4.177372     0.884249
  N      3.785569    -1.568153    -0.391122
  O      3.900691     1.398100     0.216756
  S      0.064640     4.148082     0.733861
  N     -3.723941     1.571689    -0.458822
  O     -3.932897    -1.454031     0.107155
  H     -1.461834    -1.177172    -0.667491
  H      1.050174    -1.322293    -1.152361
  H      4.705485    -4.338069    -1.845606
  H      6.494251    -2.308979    -2.056881
  H      7.069749     2.378597     0.341483
  H      5.343521     4.152983     1.370216
  H     -4.908794     4.511357    -1.367763
  H     -6.714160     2.540301    -1.477324
  H     -7.088719    -2.314071     0.296360
  H     -5.325124    -4.243256     1.108566
  H     -1.076359     1.146167    -0.919607
  H      1.423639     0.937379    -0.212208
  N      2.755392    -4.977102     0.074430
  H      3.663485    -5.164848     0.466356
  H      2.021297    -5.609233     0.348871
  F      7.006678    -0.007332    -0.872578
  F      2.739929     4.517560     1.536040
  N     -2.564310     5.088929    -0.374065
  H     -2.948982     5.483969     0.473580
  H     -1.730674     5.587405    -0.651068
  F     -7.033250     0.090824    -0.787144
  F     -2.767863    -4.545214     1.480427
  H      3.241729    -1.012496     0.250825
  H     -3.131250     0.991415     0.113208
60
id_28_30_maxcontrast_3_S_O_CNHH_CF_CH SCF Done: -2520.28019765 A.U.
  C      1.117914    -3.178224    -0.576899
  C      0.680691    -2.028325     0.178811
  C     -0.646794    -1.987084     0.422690
  C     -1.400957    -3.083521    -0.121972
  C     -2.698984    -3.440948     0.078749
  C     -3.744712    -2.583830     0.607189
  C     -4.850195    -2.968773     1.346603
  C     -5.685400    -1.852704     1.486148
  C     -5.083503    -0.799127     0.820221
  C     -5.658188     0.479898     0.543432
  C     -5.141928     1.588046    -0.014543
  C     -5.819756     2.770737    -0.461457
  C     -4.893024     3.589131    -0.989523
  C     -3.601267     2.973797    -0.835244
  C     -2.391328     3.520788    -1.057621
  C     -1.096404     3.040258    -0.677528
  C     -0.690968     1.881097    -0.058335
  C      0.674327     1.873356     0.290994
  C      1.346071     3.026213    -0.055217
  C      2.691366     3.464576     0.223368
  C      3.743910     2.647679     0.509755
  C      5.036769     3.086955     0.984884
  C      5.857588     2.024811     1.070711
  C      5.134671     0.851083     0.637721
  C      5.678539    -0.376461     0.488013
  C      5.158742    -1.613143     0.017787
  C      5.833367    -2.747404    -0.337895
  C      4.860242    -3.665598    -0.776369
  C      3.638680    -3.057941    -0.652997
  C      2.352541    -3.611876    -0.915401
  S     -0.298885    -4.144998    -1.020911
  N     -3.888173    -1.249148     0.314773
  O     -3.792495     1.721672    -0.278689
  S      0.255734     4.122821    -0.858856
  N      3.830089     1.261465     0.378627
  O      3.814835    -1.785253    -0.170018
  H      1.394952    -1.310737     0.553708
  H     -1.117418    -1.232459     1.039099
  H     -5.004711    -3.956303     1.749429
  H     -6.632634    -1.799438     1.996142
  H     -6.882779     2.924919    -0.377199
  H     -5.044036     4.566453    -1.420564
  H      5.244533     4.112334     1.240120
  H      6.882826     2.003359     1.401588
  H      6.900729    -2.877931    -0.288788
  H      5.019908    -4.671729    -1.128681
  H      1.140145     1.075167     0.850901
  H     -1.377925     1.083804     0.179930
  N     -3.136776    -4.724945    -0.189620
  H     -4.057684    -4.832086    -0.582209
  H     -2.456621    -5.408884    -0.478553
  F     -6.980611     0.541405     0.836102
  N      2.965493     4.860371     0.223486
  H      3.373877     5.203992    -0.635586
  H      2.174511     5.429468     0.489568
  F      7.010387    -0.469482     0.759115
  H     -3.305046    -0.725740    -0.320130
  H      3.194679     0.719045    -0.184727
  H     -2.429313     4.507791    -1.503089
  H      2.419237    -4.569833    -1.419324
64
id_28_30_maxcontrast_3_S_O_CNHH_CF_CNHH SCF Done: -2630.97407848 A.U.
  C     -1.601569    -2.966895     0.583675
  C     -1.025911    -2.036558    -0.360304
  C      0.312944    -2.118271    -0.490226
  C      0.944196    -3.127042     0.327238
  C      2.197995    -3.642785     0.267048
  C      3.320474    -3.037508    -0.432376
  C      4.322093    -3.680080    -1.137527
  C      5.269473    -2.716966    -1.513336
  C      4.841000    -1.498855    -1.015593
  C      5.586476    -0.281517    -0.968867
  C      5.282927     0.927111    -0.465149
  C      6.151242     2.034404    -0.193200
  C      5.418894     2.984707     0.415059
  C      4.056060     2.530207     0.476111
  C      2.960824     3.229307     0.859139
  C      1.586400     2.859744     0.610070
  C      1.016389     1.793328    -0.048417
  C     -0.372436     1.926494    -0.252101
  C     -0.901099     3.097695     0.245607
  C     -2.203018     3.704437     0.101128
  C     -3.344390     3.070396    -0.290372
  C     -4.551856     3.735138    -0.728573
  C     -5.478314     2.809955    -1.033432
  C     -4.923417     1.501898    -0.767102
  C     -5.611151     0.343759    -0.861542
  C     -5.283531    -0.997839    -0.520444
  C     -6.083127    -2.104391    -0.498616
  C     -5.291782    -3.154031     0.017314
  C     -4.053737    -2.637978     0.269428
  C     -2.894355    -3.296840     0.823751
  S     -0.288876    -3.868322     1.372860
  N      3.637074    -1.702686    -0.385140
  O      4.005784     1.249022    -0.041078
  S      0.354685     4.021891     1.027667
  N     -3.602628     1.701975    -0.377421
  O     -4.035404    -1.306568    -0.059869
  H     -1.652170    -1.376566    -0.942908
  H      0.881748    -1.535449    -1.202172
  H      4.334646    -4.734429    -1.359951
  H      6.181859    -2.871406    -2.064626
  H      7.201675     2.048843    -0.433043
  H      5.727166     3.952037     0.771411
  H     -4.624006     4.805622    -0.818386
  H     -6.474307     2.967213    -1.413127
  H     -7.113234    -2.136372    -0.809161
  H     -5.570748    -4.182942     0.168189
  H     -0.955468     1.212084    -0.815426
  H      1.598676     0.968039    -0.427805
  N      2.509805    -4.873050     0.828215
  H      3.406860    -4.956210     1.278808
  H      1.762928    -5.388436     1.265203
  F      6.858402    -0.419645    -1.415807
  N      3.252500     4.497994     1.456674
  H      2.743534     5.256217     1.018085
  H      3.055895     4.508033     2.450584
  N     -2.324132     5.107335     0.311559
  H     -2.659069     5.359469     1.231804
  H     -1.486604     5.626014     0.088064
  F     -6.903491     0.449577    -1.278473
  N     -3.241148    -4.440434     1.556760
  H     -2.471723    -5.032854     1.827844
  H     -3.899045    -4.287787     2.307288
  H      3.162492    -1.010426     0.174551
  H     -3.067750     0.999105     0.107573
64
id_28_30_maxcontrast_3_S_O_CNHH_CF_CNOO SCF Done: -2929.26509986 A.U.
  C     -2.415807    -2.437095     0.488318
  C     -1.668197    -1.802789    -0.565833
  C     -0.377210    -2.205074    -0.650309
  C     -0.005860    -3.167586     0.331755
  C      1.091756    -3.986570     0.348177
  C      2.297711    -3.765034    -0.435008
  C      3.033869    -4.707065    -1.131462
  C      4.161931    -4.064266    -1.654676
  C      4.108854    -2.741057    -1.247439
  C      5.159670    -1.781998    -1.358531
  C      5.271440    -0.525982    -0.888740
  C      6.442699     0.272279    -0.735793
  C      6.096007     1.386686    -0.063084
  C      4.674031     1.347071     0.157727
  C      3.799844     2.254298     0.685236
  C      2.358082     2.265366     0.573980
  C      1.569280     1.464642    -0.229430
  C      0.247998     1.921548    -0.378273
  C     -0.004691     3.093669     0.304691
  C     -1.111570     4.016429     0.238627
  C     -2.340161     3.755828    -0.298022
  C     -3.272648     4.760816    -0.758296
  C     -4.359137     4.151629    -1.265452
  C     -4.204894     2.725228    -1.093457
  C     -5.156152     1.806194    -1.361471
  C     -5.244325     0.419463    -1.050296
  C     -6.280851    -0.449898    -1.220282
  C     -5.899136    -1.653570    -0.584196
  C     -4.653809    -1.460924    -0.070359
  C     -3.767015    -2.306813     0.703544
  S     -1.366104    -3.477665     1.421675
  N      2.950762    -2.563663    -0.532285
  O      4.200625     0.154642    -0.341831
  S      1.395501     3.571310     1.219917
  N     -2.933194     2.523559    -0.561391
  O     -4.233041    -0.181989    -0.361498
  H     -2.137586    -1.110971    -1.247690
  H      0.297820    -1.884569    -1.432946
  H      2.749678    -5.738187    -1.266483
  H      4.951380    -4.497746    -2.245154
  H      7.422678    -0.013578    -1.080845
  H      6.729943     2.201365     0.230386
  H     -3.052658     5.814355    -0.727252
  H     -5.222534     4.606537    -1.722358
  H     -7.209236    -0.229344    -1.718565
  H     -6.475618    -2.555550    -0.486888
  H     -0.469427     1.451898    -1.035565
  H      1.961782     0.617675    -0.769673
  N      1.113191    -5.137547     1.073882
  H      1.991520    -5.565252     1.308822
  H      0.281752    -5.475500     1.530124
  F      6.275783    -2.284926    -1.926526
  N      4.415093     3.390388     1.375336
  O      5.487217     3.822712     0.994103
  O      3.800190     3.849186     2.321262
  N     -0.900171     5.359381     0.648942
  H     -1.281013     5.584846     1.557439
  H      0.056945     5.673068     0.574683
  F     -6.301162     2.271022    -1.926569
  N     -4.388827    -3.142780     1.692583
  O     -3.648537    -3.750210     2.466617
  O     -5.604448    -3.233361     1.724261
  H      2.713969    -1.728000    -0.016934
  H     -2.675619     1.669998    -0.091377
62
id_28_30_maxcontrast_3_S_O_CNHH_CF_COH SCF Done: -2670.72226374 A.U.
  C     -1.500595    -2.972534     0.554443
  C     -0.918648    -1.956598    -0.290388
  C      0.417756    -2.055215    -0.439495
  C      1.036279    -3.141821     0.279271
  C      2.291936    -3.652568     0.195698
  C      3.427790    -2.998372    -0.430575
  C      4.470695    -3.601097    -1.111215
  C      5.413473    -2.610768    -1.419644
  C      4.939490    -1.415096    -0.908850
  C      5.650002    -0.178831    -0.825352
  C      5.288774     1.027879    -0.355644
  C      6.110950     2.171439    -0.087601
  C      5.320712     3.125832     0.437511
  C      3.975897     2.627572     0.458156
  C      2.847384     3.302516     0.768592
  C      1.483677     2.915974     0.531694
  C      0.942798     1.872769    -0.183936
  C     -0.448830     1.981964    -0.372730
  C     -1.002625     3.113443     0.188202
  C     -2.321420     3.686460     0.080066
  C     -3.449987     3.021153    -0.299701
  C     -4.685890     3.649457    -0.709018
  C     -5.591574     2.695864    -0.990212
  C     -4.992339     1.406200    -0.734374
  C     -5.652444     0.229058    -0.791445
  C     -5.282776    -1.098348    -0.440884
  C     -6.069407    -2.209574    -0.323498
  C     -5.234911    -3.238679     0.159049
  C     -3.985142    -2.707006     0.293250
  C     -2.784989    -3.348416     0.748086
  S     -0.203708    -3.952909     1.266678
  N      3.715276    -1.658155    -0.334655
  O      3.984838     1.321004     0.001006
  S      0.229280     4.020110     1.028320
  N     -3.666417     1.645861    -0.384524
  O     -3.998939    -1.386494    -0.072536
  H     -1.538146    -1.237464    -0.805499
  H      0.992075    -1.423119    -1.103093
  H      4.512419    -4.647382    -1.365910
  H      6.349735    -2.731830    -1.938092
  H      7.171682     2.207081    -0.273056
  H      5.593004     4.113858     0.768160
  H     -4.793341     4.717232    -0.797008
  H     -6.601356     2.822938    -1.343945
  H     -7.122076    -2.253856    -0.543851
  H     -5.498301    -4.256774     0.387758
  H     -1.020628     1.290050    -0.974238
  H      1.550093     1.089580    -0.611989
  N      2.591897    -4.921498     0.666447
  H      3.484936    -5.043138     1.116169
  H      1.840448    -5.469113     1.053032
  F      6.945771    -0.284204    -1.212268
  O      3.060187     4.543525     1.337381
  H      2.545874     5.201807     0.856171
  N     -2.478322     5.079090     0.319277
  H     -2.838314     5.307038     1.236110
  H     -1.655312     5.627060     0.114273
  F     -6.961958     0.299755    -1.156295
  O     -3.082184    -4.507906     1.418098
  H     -2.362859    -5.137963     1.284724
  H      3.205920    -0.989570     0.223234
  H     -3.103784     0.964323     0.099989
66
id_28_30_maxcontrast_3_S_O_CNHH_COH_CNHH SCF Done: -2582.92337476 A.U.
  C     -1.591047    -2.900672     0.568177
  C     -0.967153    -2.025856    -0.399187
  C      0.377264    -2.093707    -0.436684
  C      0.968495    -3.018271     0.502231
  C      2.232135    -3.504166     0.576838
  C      3.383083    -2.978330    -0.140649
  C      4.430997    -3.707251    -0.670105
  C      5.376882    -2.798277    -1.166327
  C      4.898919    -1.520902    -0.924250
  C      5.617962    -0.289492    -1.105954
  C      5.262588     0.950443    -0.712886
  C      6.073018     2.129686    -0.643820
  C      5.353161     3.087595    -0.032178
  C      4.039102     2.564724     0.223387
  C      2.952300     3.238979     0.674467
  C      1.574844     2.821363     0.549875
  C      0.984138     1.786234    -0.139666
  C     -0.420659     1.880460    -0.219190
  C     -0.944182     2.990698     0.408305
  C     -2.264532     3.575016     0.403843
  C     -3.408913     2.981267    -0.041592
  C     -4.633305     3.685410    -0.357730
  C     -5.547606     2.801325    -0.792458
  C     -4.974218     1.475586    -0.730117
  C     -5.646445     0.331398    -1.007043
  C     -5.230115    -1.022243    -0.811236
  C     -5.922904    -2.182606    -1.024117
  C     -5.137192    -3.225813    -0.480686
  C     -4.001128    -2.655239     0.008866
  C     -2.887308    -3.269185     0.700016
  S     -0.322077    -3.696203     1.524470
  N      3.669123    -1.647209    -0.323067
  O      4.016100     1.242059    -0.178285
  S      0.344000     3.895109     1.163043
  N     -3.650511     1.638579    -0.326238
  O     -4.043632    -1.299658    -0.192519
  H     -1.562301    -1.427017    -1.073957
  H      0.982793    -1.557788    -1.154693
  H      4.477467    -4.783392    -0.695827
  H      6.330916    -3.040345    -1.605570
  H      7.085927     2.177104    -1.007306
  H      5.632817     4.100481     0.199579
  H     -4.720431     4.755692    -0.281873
  H     -6.548377     2.993242    -1.141312
  H     -6.871205    -2.267779    -1.527662
  H     -5.350471    -4.281390    -0.466185
  H     -1.023158     1.188959    -0.789890
  H      1.560139     1.019254    -0.635059
  N      2.530280    -4.654504     1.298640
  H      3.395237    -4.648095     1.815571
  H      1.766555    -5.116280     1.765613
  O      6.896480    -0.406550    -1.608517
  H      6.862829    -0.951460    -2.400297
  N      3.244358     4.537455     1.195086
  H      2.575367     5.237802     0.902387
  H      3.320644     4.548289     2.204555
  N     -2.406518     4.935196     0.811226
  H     -2.640308     5.043506     1.789615
  H     -1.605931     5.508694     0.583476
  O     -6.931786     0.468583    -1.503227
  H     -7.533287    -0.015731    -0.927674
  N     -3.270239    -4.400865     1.428373
  H     -2.516022    -4.951114     1.809360
  H     -4.029394    -4.263991     2.079232
  H      3.167111    -0.876144     0.091894
  H     -3.109504     0.879948     0.057259
64
id_28_30_maxcontrast_3_S_O_CNOO_CF_CNOO SCF Done: -3227.53391714 A.U.
  C      0.792488     3.154146    -0.635658
  C     -0.069359     2.254049    -1.383913
  C     -1.333795     2.234628    -0.947800
  C     -1.578739     3.082800     0.208637
  C     -2.773803     3.159175     0.846372
  C     -3.966832     2.398683     0.517923
  C     -5.271103     2.836537     0.369321
  C     -6.043133     1.749632    -0.048583
  C     -5.202755     0.653304    -0.139517
  C     -5.563843    -0.653197    -0.584891
  C     -4.842898    -1.764895    -0.810544
  C     -5.277013    -2.996621    -1.386975
  C     -4.203292    -3.793108    -1.513189
  C     -3.065310    -3.091952    -0.963098
  C     -1.788362    -3.510518    -0.747574
  C     -0.729370    -2.820157    -0.027164
  C     -0.561726    -1.464285     0.114401
  C      0.576926    -1.113807     0.884994
  C      1.275396    -2.201043     1.334854
  C      2.602456    -2.276883     1.958894
  C      3.730614    -1.869311     1.292119
  C      5.141526    -2.225477     1.452490
  C      5.826030    -1.740185     0.401692
  C      4.922786    -0.960972    -0.418794
  C      5.202607    -0.188849    -1.483855
  C      4.374519     0.854271    -2.029793
  C      4.377889     1.552636    -3.198780
  C      3.425482     2.598821    -3.039280
  C      2.906775     2.468673    -1.793126
  C      2.106166     3.307914    -0.904710
  S     -0.110635     3.980363     0.633543
  N     -3.937783     1.059514     0.198068
  O     -3.483931    -1.850628    -0.555377
  S      0.524418    -3.674535     0.821885
  N      3.673881    -1.082598     0.177896
  O      3.462748     1.386841    -1.175443
  H      0.300969     1.694854    -2.231351
  H     -2.124199     1.664734    -1.412761
  H     -5.609941     3.842647     0.541897
  H     -7.095586     1.743678    -0.276477
  H     -6.295841    -3.208631    -1.666966
  H     -4.162975    -4.784517    -1.923981
  H      5.511768    -2.817318     2.268866
  H      6.878731    -1.854760     0.198013
  H      5.004298     1.358011    -4.053250
  H      3.193738     3.381913    -3.742418
  H      0.863569    -0.092048     1.100072
  H     -1.214729    -0.743403    -0.352833
  N     -2.930328     4.143658     1.935355
  O     -1.937573     4.771276     2.260930
  O     -4.022074     4.276652     2.440854
  F     -6.873453    -0.756020    -0.885333
  N     -1.484644    -4.849339    -1.256950
  O     -2.012816    -5.220794    -2.290202
  O     -0.700322    -5.523920    -0.616574
  N      2.727497    -3.043710     3.172799
  O      1.716731    -3.567866     3.611503
  O      3.819160    -3.113166     3.721258
  F      6.415085    -0.288899    -2.056296
  N      2.903227     4.261807    -0.126813
  O      2.313031     4.952134     0.688207
  O      4.094648     4.309985    -0.346206
  H     -3.167054     0.430692     0.368919
  H      2.820315    -0.698329    -0.190715
64
id_28_30_maxcontrast_3_S_O_COH_CCN_CNOO SCF Done: -2954.96797996 A.U.
  C      1.783857    -2.884500     0.092754
  C      0.876648    -2.137727     0.934011
  C     -0.428174    -2.305422     0.628353
  C     -0.657687    -3.178754    -0.481176
  C     -1.826774    -3.708523    -0.934249
  C     -3.160143    -3.316699    -0.555051
  C     -4.263711    -4.147052    -0.479826
  C     -5.332689    -3.385804    -0.003363
  C     -4.875781    -2.088983     0.181451
  C     -5.651468    -0.962016     0.631681
  C     -5.301697     0.346010     0.726033
  C     -6.106346     1.450017     1.155447
  C     -5.370879     2.566695     1.047833
  C     -4.074583     2.194268     0.536686
  C     -3.020965     2.971782     0.183896
  C     -1.717550     2.601963    -0.320183
  C     -1.065554     1.400622    -0.155685
  C      0.258525     1.398760    -0.642825
  C      0.633567     2.612102    -1.169213
  C      1.900038     3.150760    -1.616849
  C      3.129586     2.847699    -1.136642
  C      4.315277     3.670078    -1.287201
  C      5.266987     3.206059    -0.458982
  C      4.766027     2.011691     0.196833
  C      5.435476     1.190552     1.064736
  C      4.971712    -0.120335     1.466839
  C      5.344871    -0.979528     2.455970
  C      4.648475    -2.196007     2.215831
  C      3.891558    -2.012025     1.108490
  C      3.138712    -2.894800     0.230025
  S      0.890290    -3.760558    -1.128644
  N     -3.544474    -2.062276    -0.143363
  O     -4.059052     0.824846     0.371886
  S     -0.677944     3.750495    -1.115420
  N      3.478226     1.843134    -0.245063
  O      4.064823    -0.725116     0.652138
  H      1.244812    -1.555541     1.766524
  H     -1.234062    -1.882888     1.212865
  H     -4.259700    -5.196554    -0.721016
  H     -6.337482    -3.722461     0.193977
  H     -7.127224     1.359381     1.490205
  H     -5.663477     3.571913     1.290722
  H      4.354635     4.538435    -1.923465
  H      6.253596     3.608552    -0.291899
  H      6.058273    -0.771722     3.236287
  H      4.734322    -3.116404     2.769687
  H      0.889506     0.521487    -0.613254
  H     -1.511887     0.560248     0.353730
  O     -1.850550    -4.745854    -1.796403
  H     -0.992672    -5.188150    -1.825905
  C     -6.993662    -1.264167     1.023718
  N     -8.071628    -1.506979     1.337349
  N     -3.267303     4.419581     0.334352
  O     -3.793369     4.822321     1.350928
  O     -2.915462     5.126514    -0.589224
  O      1.824379     4.289715    -2.390857
  H      1.273801     4.118048    -3.161910
  C      6.705852     1.602488     1.548462
  N      7.727492     1.938011     1.958560
  N      3.932065    -3.740046    -0.635762
  O      3.331164    -4.395785    -1.485457
  O      5.136493    -3.769219    -0.483513
  H     -3.008709    -1.216765    -0.264406
  H      2.923648     1.038817    -0.012406
62
id_28_30_maxcontrast_3_S_O_COH_CF_CNOO SCF Done: -2969.00583975 A.U.
  C     -2.550030    -2.385997     0.377699
  C     -1.697359    -1.705431    -0.566764
  C     -0.404267    -2.098743    -0.535617
  C     -0.131693    -3.109061     0.438990
  C      0.931419    -3.955211     0.527512
  C      2.210199    -3.829180    -0.124992
  C      2.986703    -4.870823    -0.603443
  C      4.149717    -4.320213    -1.142705
  C      4.082981    -2.946582    -0.957054
  C      5.146478    -2.026069    -1.185155
  C      5.287370    -0.720196    -0.889563
  C      6.474607     0.068183    -0.896655
  C      6.172152     1.271415    -0.373167
  C      4.763942     1.283111    -0.074760
  C      3.944572     2.257876     0.415927
  C      2.499495     2.270838     0.456184
  C      1.644717     1.437374    -0.242073
  C      0.305511     1.860427    -0.232363
  C      0.118310     3.028778     0.475787
  C     -1.004812     3.916570     0.565529
  C     -2.254930     3.759707     0.054173
  C     -3.161788     4.839012    -0.263787
  C     -4.256298     4.329965    -0.859326
  C     -4.137368     2.891171    -0.881135
  C     -5.103645     2.037801    -1.283746
  C     -5.222261     0.626551    -1.144808
  C     -6.250603    -0.205196    -1.479449
  C     -5.926896    -1.473378    -0.946421
  C     -4.721358    -1.354285    -0.324769
  C     -3.913251    -2.273176     0.448983
  S     -1.590666    -3.445718     1.388854
  N      2.880736    -2.653900    -0.363838
  O      4.249907     0.048151    -0.398472
  S      1.603193     3.573501     1.188009
  N     -2.877008     2.583993    -0.373480
  O     -4.267322    -0.059586    -0.454641
  H     -2.102187    -0.997794    -1.274096
  H      0.341605    -1.750960    -1.237440
  H      2.707741    -5.910357    -0.565351
  H      4.974728    -4.841149    -1.598227
  H      7.434359    -0.282354    -1.238749
  H      6.828325     2.107491    -0.222613
  H     -2.929399     5.882672    -0.122828
  H     -5.099607     4.866136    -1.262318
  H     -7.139093     0.079923    -2.016211
  H     -6.517022    -2.370775    -0.986427
  H     -0.477596     1.364841    -0.786944
  H      1.995448     0.594533    -0.817075
  O      0.865386    -5.098666     1.244285
  H     -0.055978    -5.328898     1.424280
  F      6.250265    -2.615619    -1.691044
  N      4.628318     3.455674     0.911380
  O      5.633845     3.850569     0.351089
  O      4.135824     3.998371     1.883223
  O     -0.664671     5.149333     1.091911
  H     -1.363279     5.449806     1.678103
  F     -6.224443     2.596406    -1.810730
  N     -4.632419    -3.179522     1.313535
  O     -3.977548    -3.804216     2.144640
  O     -5.835951    -3.301041     1.179318
  H      2.640766    -1.753569     0.025416
  H     -2.674471     1.680362     0.024431
64
id_28_30_maxcontrast_3_S_S_CCN_CCN_CNHH SCF Done: -3336.67760840 A.U.
  C     -0.246820    -3.626582     0.148890
  C      0.149680    -2.397117    -0.471328
  C      1.479975    -2.160863    -0.462441
  C      2.264506    -3.205558     0.147281
  C      3.623602    -3.324393     0.240290
  C      4.607161    -2.326564    -0.133199
  C      5.911124    -2.523668    -0.548328
  C      6.493328    -1.264906    -0.744075
  C      5.544455    -0.303658    -0.437566
  C      5.717425     1.127634    -0.416216
  C      4.784199     2.113005    -0.250084
  C      5.080489     3.515065    -0.119498
  C      4.006624     4.296281     0.087028
  C      2.741795     3.611795     0.116987
  C      1.522777     4.210009     0.221525
  C      0.245425     3.531012     0.350550
  C     -0.088156     2.296684     0.851994
  C     -1.479525     2.057702     0.866576
  C     -2.217842     3.114588     0.384887
  C     -3.657673     3.294063     0.301152
  C     -4.593644     2.309493     0.172848
  C     -6.032386     2.481183     0.121622
  C     -6.600001     1.282460    -0.085394
  C     -5.554608     0.280462    -0.169867
  C     -5.731375    -1.054620    -0.397426
  C     -4.731482    -2.103736    -0.427300
  C     -4.922893    -3.374445    -0.909210
  C     -3.799377    -4.206704    -0.758254
  C     -2.727814    -3.586072    -0.172205
  C     -1.470856    -4.227313     0.190933
  S      1.191208    -4.458197     0.763639
  N      4.388009    -0.969890    -0.090029
  S      3.037567     1.875757    -0.134541
  S     -1.179751     4.405505    -0.123771
  N     -4.362280     0.952996     0.033677
  S     -3.131874    -1.947899     0.245004
  H     -0.562558    -1.747009    -0.959155
  H      1.937872    -1.310500    -0.945770
  H      6.373168    -3.485774    -0.700293
  H      7.498570    -1.057400    -1.073559
  H      6.098949     3.873672    -0.161886
  H      4.086926     5.362353     0.245699
  H     -6.524354     3.434161     0.235339
  H     -7.650754     1.056423    -0.174887
  H     -5.853249    -3.689402    -1.360357
  H     -3.757999    -5.234646    -1.089029
  H     -1.917668     1.170443     1.302688
  H      0.635567     1.602133     1.252942
  C      4.156559    -4.554940     0.725465
  N      4.570033    -5.556963     1.111290
  C      7.071830     1.562215    -0.571323
  N      8.157251     1.917511    -0.702272
  N      1.401540     5.596172     0.128723
  H      2.225127     6.113220    -0.127976
  H      0.852549     6.047956     0.846233
  C     -4.151374     4.633726     0.334963
  N     -4.546526     5.713418     0.358857
  C     -7.070148    -1.482630    -0.650109
  N     -8.141784    -1.841369    -0.861264
  N     -1.609226    -5.553705     0.526827
  H     -0.784004    -6.102811     0.706065
  H     -2.438989    -5.833648     1.023429
  H      3.612591    -0.547713     0.395321
  H     -3.455158     0.577053    -0.195789
56
id_28_30_maxcontrast_3_S_S_CH_CH_CH SCF Done: -2857.07883975 A.U.
  C      2.128303     3.306187     0.061666
  C      1.375187     2.120433    -0.275528
  C      0.037399     2.272172    -0.267678
  C     -0.423598     3.599536     0.063304
  C     -1.680188     4.099387     0.118724
  C     -2.943921     3.435678    -0.017264
  C     -4.158801     4.068255    -0.165459
  C     -5.256665     3.199798    -0.253925
  C     -4.924518     1.865629    -0.159362
  C     -5.834815     0.765021    -0.195951
  C     -5.579535    -0.565638    -0.125857
  C     -6.560414    -1.633241    -0.106971
  C     -5.922130    -2.815097    -0.029609
  C     -4.492842    -2.575433     0.008095
  C     -3.506605    -3.504266     0.067503
  C     -2.098872    -3.253118     0.171828
  C     -1.409302    -2.118153     0.548063
  C     -0.010648    -2.273112     0.546577
  C      0.411196    -3.530204     0.176012
  C      1.726410    -4.093340     0.075521
  C      2.918395    -3.456959     0.038658
  C      4.207728    -4.103866    -0.037485
  C      5.260991    -3.271018    -0.090678
  C      4.930156    -1.867442    -0.065639
  C      5.818440    -0.848937    -0.120159
  C      5.597506     0.561171    -0.118339
  C      6.535329     1.569812    -0.309607
  C      5.872150     2.797945    -0.237619
  C      4.523183     2.546323    -0.011097
  C      3.466413     3.502895     0.123930
  N     -4.344680    -1.195427    -0.023357
  N      4.378870     1.181720     0.049724
  S      3.165321    -1.704447     0.023472
  S     -3.197518     1.711419     0.054837
  S      0.986953     4.627127     0.373550
  S     -0.970845    -4.530441    -0.184700
  H     -1.778325     5.167451     0.287822
  H      3.815886     4.516053     0.290683
  H      1.851611     1.202920    -0.589531
  H     -0.644020     1.483713    -0.550838
  H      1.779259    -5.175713     0.011337
  H     -4.238068     5.146087    -0.214746
  H     -6.278628     3.529477    -0.383390
  H     -7.626021    -1.464042    -0.137019
  H     -6.364569    -3.798374     0.018311
  H     -3.480560    -0.764435    -0.307876
  H      4.278910    -5.183261    -0.052744
  H      6.292021    -3.592577    -0.156379
  H      7.585161     1.407688    -0.497276
  H      6.303400     3.778632    -0.363182
  H      3.557366     0.723749     0.406579
  H     -3.824528    -4.538431     0.020300
  H      0.663463    -1.492003     0.864954
  H     -1.892872    -1.218174     0.899001
  H     -6.879143     1.041227    -0.280635
  H      6.862153    -1.135074    -0.194399
64
id_28_30_maxcontrast_3_S_S_CNHH_CCN_CCN SCF Done: -3336.67337279 A.U.
  C     -0.714176    -3.547513     0.146939
  C     -0.151359    -2.369905    -0.460148
  C      1.201208    -2.353958    -0.494570
  C      1.830378    -3.488018     0.109321
  C      3.150204    -3.847351     0.128374
  C      4.241597    -2.963074    -0.228481
  C      5.468482    -3.298871    -0.773964
  C      6.220527    -2.124143    -0.885371
  C      5.447466    -1.078013    -0.405507
  C      5.824341     0.311218    -0.307811
  C      5.038276     1.407429    -0.103305
  C      5.516753     2.761253     0.002400
  C      4.554280     3.682084     0.171696
  C      3.214288     3.152795     0.209596
  C      2.079148     3.904525     0.305442
  C      0.703780     3.450012     0.365360
  C      0.170823     2.250654     0.779173
  C     -1.237223     2.224298     0.759925
  C     -1.802364     3.400419     0.312341
  C     -3.182276     3.809103     0.175356
  C     -4.236603     2.952469     0.067188
  C     -5.633067     3.310277     0.065811
  C     -6.367455     2.200733    -0.142736
  C     -5.473657     1.069700    -0.266233
  C     -5.841575    -0.240963    -0.446676
  C     -5.008918    -1.422453    -0.405584
  C     -5.424112    -2.708813    -0.644643
  C     -4.419594    -3.674090    -0.455300
  C     -3.206321    -3.155685    -0.087589
  C     -2.024052    -3.926783     0.265538
  S      0.585465    -4.579447     0.734649
  N      4.235716    -1.605691    -0.024638
  S      3.275091     1.399271     0.029978
  S     -0.562901     4.549823    -0.087315
  N     -4.197742     1.566810    -0.103984
  S     -3.329171    -1.422719     0.072687
  H     -0.770642    -1.610991    -0.913328
  H      1.767977    -1.581602    -0.996669
  H      5.755058    -4.286673    -1.096006
  H      7.215413    -2.023040    -1.288064
  H      6.571950     2.985344    -0.064911
  H      4.733652     4.744231     0.258228
  H     -5.989466     4.310240     0.251013
  H     -7.442072     2.116497    -0.175551
  H     -6.437299    -2.943018    -0.939111
  H     -4.577699    -4.736847    -0.576309
  H     -1.814858     1.391126     1.134189
  H      0.766327     1.429203     1.150474
  N      3.543146    -5.119164     0.448843
  H      4.443672    -5.259940     0.873611
  H      2.852901    -5.836208     0.598285
  C      7.226704     0.552447    -0.470788
  N      8.351250     0.743711    -0.608014
  C      2.271012     5.324131     0.334006
  N      2.421386     6.463651     0.350334
  N     -3.465816     5.184165     0.134180
  H     -2.777580     5.796589     0.541997
  H     -3.853622     5.542777    -0.724409
  C     -7.230823    -0.477855    -0.663017
  N     -8.349464    -0.677369    -0.843599
  C     -2.287017    -5.238071     0.760523
  N     -2.485105    -6.302198     1.151961
  H      3.546220    -1.133563     0.538959
  H     -3.371370     1.079703    -0.411558
64
id_28_30_maxcontrast_3_S_S_CNHH_CF_CNOO SCF Done: -3575.25504418 A.U.
  C     -1.695438    -3.404202     0.174231
  C     -0.949655    -2.517090    -0.681413
  C      0.371711    -2.798127    -0.761358
  C      0.773459    -3.922622     0.015880
  C      1.987593    -4.556771     0.035746
  C      3.217858    -3.961984    -0.457463
  C      4.303158    -4.583294    -1.048280
  C      5.288179    -3.608862    -1.259774
  C      4.792943    -2.406231    -0.785983
  C      5.500499    -1.161905    -0.692727
  C      5.104510     0.086871    -0.388597
  C      6.006993     1.186947    -0.166209
  C      5.416130     2.333619     0.196511
  C      3.967536     2.276990     0.245415
  C      3.096227     3.275472     0.524290
  C      1.648112     3.223941     0.565472
  C      0.813829     2.220089     0.984408
  C     -0.558722     2.524443     0.844592
  C     -0.789632     3.772273     0.305595
  C     -2.009127     4.501649     0.032484
  C     -3.228604     3.924926    -0.140455
  C     -4.478434     4.621971    -0.371178
  C     -5.440489     3.720265    -0.632442
  C     -4.863188     2.395372    -0.561267
  C     -5.509706     1.231003    -0.769067
  C     -5.074512    -0.127939    -0.637072
  C     -5.751361    -1.228618    -1.095820
  C     -5.101867    -2.444051    -0.802214
  C     -3.924600    -2.294376    -0.127147
  C     -3.046996    -3.332342     0.402129
  S     -0.623523    -4.596767     0.873360
  N      3.521405    -2.631469    -0.321208
  S      3.434323     0.632642    -0.160147
  S      0.717142     4.565654    -0.037225
  N     -3.525283     2.565697    -0.196258
  S     -3.627243    -0.604528     0.199996
  H     -1.435592    -1.728301    -1.233595
  H      1.054218    -2.261228    -1.406691
  H      4.347364    -5.623415    -1.328401
  H      6.258901    -3.743251    -1.706405
  H      7.073447     1.058663    -0.277425
  H      5.945483     3.248846     0.399314
  H     -4.564666     5.694068    -0.317055
  H     -6.482719     3.904412    -0.836600
  H     -6.688606    -1.149014    -1.625772
  H     -5.499067    -3.414457    -1.057983
  H     -1.345150     1.880231     1.210576
  H      1.171946     1.305858     1.436583
  N      2.129527    -5.824441     0.512996
  H      3.024338    -6.128602     0.855874
  H      1.321077    -6.361974     0.779270
  F      6.823046    -1.328255    -0.921051
  N      3.671756     4.604147     0.842862
  O      4.627933     4.999470     0.200684
  O      3.136992     5.227374     1.735879
  N     -1.948608     5.916489    -0.121484
  H     -1.305710     6.363652     0.518089
  H     -1.760017     6.221182    -1.068255
  F     -6.797210     1.334001    -1.188904
  N     -3.669540    -4.360246     1.195041
  O     -2.927870    -5.180876     1.737860
  O     -4.883293    -4.389252     1.294569
  H      2.973941    -1.983637     0.225367
  H     -2.816220     1.883757    -0.418340
66
id_28_30_maxcontrast_3_S_S_CNOO_CCN_CNHH SCF Done: -3561.21623480 A.U.
  C      0.563548    -3.574347     0.179802
  C      0.779283    -2.399035    -0.602047
  C      2.055335    -1.954762    -0.587914
  C      2.956100    -2.753777     0.209043
  C      4.304153    -2.541774     0.331501
  C      5.018390    -1.404782    -0.228069
  C      6.210517    -1.330977    -0.918792
  C      6.463542     0.020212    -1.195088
  C      5.422689     0.765183    -0.670338
  C      5.292742     2.204293    -0.634650
  C      4.189854     2.966117    -0.376335
  C      4.198506     4.399709    -0.238297
  C      2.999926     4.941533     0.028821
  C      1.903189     4.011499     0.104388
  C      0.594443     4.361054     0.235834
  C     -0.536245     3.456736     0.386156
  C     -0.635261     2.192375     0.910759
  C     -1.966250     1.725331     0.965595
  C     -2.890328     2.633178     0.492684
  C     -4.333629     2.477926     0.465225
  C     -5.033282     1.332581     0.239337
  C     -6.474277     1.138642     0.138624
  C     -6.708157    -0.123607    -0.246138
  C     -5.444330    -0.821306    -0.373628
  C     -5.288776    -2.135061    -0.708500
  C     -4.081983    -2.939736    -0.701223
  C     -3.977220    -4.215733    -1.196103
  C     -2.729184    -4.813677    -0.941401
  C     -1.859118    -3.998284    -0.270830
  C     -0.540159    -4.376582     0.229716
  S      2.074731    -4.063968     0.967115
  N      4.536408    -0.119105    -0.102789
  S      2.539466     2.368258    -0.155323
  S     -2.096562     4.073895    -0.060883
  N     -4.465863     0.098770    -0.041841
  S     -2.604043    -2.472462     0.090286
  H      0.000360    -1.948418    -1.201316
  H      2.408445    -1.112845    -1.163615
  H      6.828641    -2.173092    -1.174539
  H      7.314208     0.428209    -1.716876
  H      5.118185     4.959913    -0.327304
  H      2.867818     6.001189     0.195004
  H     -7.200103     1.903288     0.347116
  H     -7.666165    -0.587272    -0.420745
  H     -4.788426    -4.705543    -1.715847
  H     -2.460892    -5.813567    -1.252319
  H     -2.239776     0.784863     1.424679
  H      0.204382     1.636903     1.302918
  N      5.095612    -3.529848     1.023202
  O      4.491058    -4.398521     1.651481
  O      6.309007    -3.477695     0.951723
  C      6.505447     2.915486    -0.899428
  N      7.474212     3.493163    -1.122347
  N      0.210244     5.699216     0.145885
  H      0.913664     6.363986    -0.126435
  H     -0.407235     6.040562     0.868356
  N     -5.130591     3.697905     0.630638
  O     -4.702881     4.708974     0.104479
  O     -6.158381     3.645678     1.277648
  C     -6.477269    -2.834267    -1.082904
  N     -7.422091    -3.410335    -1.394074
  N     -0.483511    -5.654103     0.713735
  H      0.399541    -6.041026     1.005778
  H     -1.312264    -6.060647     1.113634
  H      3.783911     0.138217     0.516127
  H     -3.486342    -0.008302    -0.258027
66
id_28_30_maxcontrast_3_S_Se_CNHH_CCN_CNOO SCF Done: -7568.05702068 A.U.
  C     -1.177105    -3.600567     0.178979
  C     -0.519705    -2.614874    -0.642408
  C      0.820869    -2.767412    -0.729644
  C      1.328635    -3.879635     0.004715
  C      2.597795    -4.392793    -0.007752
  C      3.753703    -3.650289    -0.483154
  C      4.879619    -4.112225    -1.136085
  C      5.754109    -3.026313    -1.292313
  C      5.153045    -1.914905    -0.727409
  C      5.717015    -0.590538    -0.563432
  C      5.088445     0.580377    -0.276398
  C      5.769940     1.821415     0.005341
  C      5.014735     2.884539     0.313197
  C      3.578783     2.688353     0.291745
  C      2.611849     3.596901     0.528740
  C      1.172143     3.404448     0.544790
  C      0.430373     2.396495     1.102544
  C     -0.963484     2.577922     0.958995
  C     -1.294235     3.727486     0.280270
  C     -2.584218     4.324988    -0.011386
  C     -3.738979     3.621023    -0.151174
  C     -5.067010     4.166265    -0.305168
  C     -5.928803     3.158122    -0.533248
  C     -5.193853     1.909214    -0.526827
  C     -5.704130     0.655287    -0.738904
  C     -4.997108    -0.607994    -0.630936
  C     -5.376510    -1.789853    -1.199429
  C     -4.558167    -2.910127    -0.911066
  C     -3.486075    -2.683003    -0.109699
  C     -2.527165    -3.654525     0.403360
  S      0.002472    -4.715697     0.833820
  N      3.921672    -2.305990    -0.260175
  Se     3.204847     0.870311    -0.175212
  S      0.138472     4.579087    -0.207061
  N     -3.884224     2.232908    -0.242069
  Se    -3.466971    -0.876286     0.439249
  H     -1.082850    -1.856113    -1.163164
  H      1.450709    -2.147307    -1.353324
  H      5.024059    -5.119250    -1.492872
  H      6.721018    -3.032141    -1.769114
  H      6.850756     1.862892    -0.027583
  H      5.431570     3.854013     0.533511
  H     -5.294064     5.215265    -0.205467
  H     -6.996655     3.218929    -0.671856
  H     -6.252658    -1.856653    -1.831296
  H     -4.777195    -3.898893    -1.290404
  H     -1.697125     1.925926     1.410971
  H      0.869150     1.581900     1.662195
  N      2.871955    -5.658704     0.411408
  H      3.798793    -5.889765     0.724977
  H      2.125421    -6.288561     0.655137
  C      7.142644    -0.544063    -0.709606
  N      8.283767    -0.510963    -0.838263
  N      3.037341     4.985207     0.860679
  O      3.948960     5.481105     0.227199
  O      2.428876     5.534746     1.752928
  N     -2.641088     5.715860    -0.174874
  H     -1.889945     6.250798     0.229864
  H     -2.948858     6.063988    -1.068717
  C     -7.072421     0.580134    -1.128724
  N     -8.173840     0.513883    -1.455961
  N     -3.061314    -4.749130     1.174615
  O     -2.252585    -5.523696     1.688528
  O     -4.267456    -4.869477     1.282615
  H      3.347458    -1.780419     0.382015
  H     -3.113107     1.618254    -0.455437
64
id_28_30_maxcontrast_3_S_Se_CNHH_CF_CNOO SCF Done: -7582.10143566 A.U.
  C     -1.594882    -3.525803     0.132063
  C     -0.847090    -2.612179    -0.693396
  C      0.473306    -2.892283    -0.782760
  C      0.873509    -4.045056    -0.046973
  C      2.094471    -4.665819    -0.040102
  C      3.318505    -4.028724    -0.496436
  C      4.422670    -4.596492    -1.104683
  C      5.385512    -3.588698    -1.264717
  C      4.856617    -2.421008    -0.745154
  C      5.519152    -1.154383    -0.600155
  C      5.059830     0.075698    -0.317227
  C      5.913169     1.201379    -0.031514
  C      5.315883     2.352782     0.308790
  C      3.866343     2.361148     0.300923
  C      3.021038     3.382998     0.560767
  C      1.567890     3.349802     0.567419
  C      0.722357     2.404111     1.083196
  C     -0.646154     2.704191     0.899446
  C     -0.859569     3.892062     0.235569
  C     -2.079664     4.597393    -0.098189
  C     -3.291291     3.996886    -0.236537
  C     -4.557272     4.656078    -0.482923
  C     -5.502820     3.722880    -0.692971
  C     -4.895492     2.415012    -0.577275
  C     -5.511929     1.225822    -0.737915
  C     -5.026077    -0.110729    -0.577772
  C     -5.649758    -1.238669    -1.034382
  C     -4.985334    -2.457792    -0.764181
  C     -3.804253    -2.366322    -0.093812
  C     -2.944602    -3.446611     0.371990
  S     -0.526943    -4.752902     0.778092
  N      3.587816    -2.697871    -0.300704
  Se     3.232501     0.621928    -0.192103
  S      0.658282     4.629280    -0.181396
  N     -3.557701     2.626872    -0.231503
  Se    -3.451610    -0.561558     0.345644
  H     -1.331579    -1.804335    -1.218584
  H      1.156905    -2.335030    -1.409125
  H      4.494615    -5.621349    -1.431586
  H      6.361191    -3.679363    -1.711891
  H      6.987050     1.087496    -0.080752
  H      5.862501     3.251095     0.543113
  H     -4.669650     5.727317    -0.469648
  H     -6.551732     3.876462    -0.888357
  H     -6.584863    -1.184643    -1.573695
  H     -5.391651    -3.415365    -1.056576
  H     -1.445363     2.110206     1.318344
  H      1.071306     1.543428     1.637287
  N      2.251112    -5.949312     0.387463
  H      3.146884    -6.252507     0.728923
  H      1.448114    -6.505844     0.630250
  F      6.857617    -1.281339    -0.753040
  N      3.605447     4.700533     0.911597
  O      4.632519     5.053775     0.360837
  O      3.006177     5.357388     1.737059
  N     -2.026900     5.998113    -0.334035
  H     -1.348816     6.481714     0.238346
  H     -1.911566     6.254266    -1.305963
  F     -6.805624     1.281508    -1.151265
  N     -3.574168    -4.506263     1.118666
  O     -2.837852    -5.355308     1.623584
  O     -4.787861    -4.531806     1.216119
  H      3.035371    -2.099492     0.295797
  H     -2.835872     1.966852    -0.482399
66
id_28_30_maxcontrast_3_S_Se_CNOO_CCN_CNHH SCF Done: -7568.06200442 A.U.
  C     -0.646064    -3.630305    -0.123306
  C     -0.867768    -2.429763     0.617013
  C     -2.153128    -2.013576     0.620924
  C     -3.057200    -2.862073    -0.117890
  C     -4.410172    -2.670599    -0.223520
  C     -5.119865    -1.504842     0.280648
  C     -6.300542    -1.386927     0.982999
  C     -6.546437    -0.019356     1.183904
  C     -5.511827     0.689322     0.603359
  C     -5.357511     2.124866     0.500493
  C     -4.229173     2.849053     0.255063
  C     -4.197221     4.277218     0.067683
  C     -2.995551     4.832789    -0.160592
  C     -1.848090     3.963971    -0.181201
  C     -0.557781     4.381165    -0.277020
  C      0.613672     3.522556    -0.401848
  C      0.771936     2.293592    -0.989598
  C      2.114596     1.860082    -0.997802
  C      2.989138     2.760360    -0.427195
  C      4.433156     2.627285    -0.345487
  C      5.132900     1.473466    -0.164544
  C      6.571269     1.261755    -0.071108
  C      6.793001    -0.023055     0.242290
  C      5.523017    -0.713436     0.338510
  C      5.347916    -2.037885     0.617466
  C      4.123466    -2.813992     0.597553
  C      3.988557    -4.078744     1.103301
  C      2.734842    -4.694213     0.892992
  C      1.806832    -3.942893     0.233538
  C      0.484704    -4.394689    -0.190652
  S     -2.170820    -4.192892    -0.833217
  N     -4.635186    -0.229054     0.074835
  Se    -2.450897     2.167099     0.119505
  S      2.131804     4.152326     0.156754
  N      4.552235     0.230571     0.050219
  Se     2.531811    -2.284822    -0.258218
  H     -0.083652    -1.938163     1.175916
  H     -2.509312    -1.156757     1.171831
  H     -6.915590    -2.210640     1.299241
  H     -7.385418     0.420615     1.698735
  H     -5.116133     4.846907     0.099277
  H     -2.896923     5.894601    -0.344325
  H      7.303557     2.029621    -0.240927
  H      7.747079    -0.505161     0.386398
  H      4.799230    -4.570835     1.624290
  H      2.506472    -5.691464     1.245887
  H      2.438374     0.954607    -1.492257
  H     -0.031162     1.748401    -1.464966
  N     -5.205347    -3.701963    -0.842021
  O     -4.605283    -4.601375    -1.430160
  O     -6.417678    -3.654247    -0.749703
  C     -6.567950     2.865954     0.687958
  N     -7.534148     3.467955     0.848850
  N     -0.233034     5.731805    -0.178047
  H     -0.973249     6.370928     0.056021
  H      0.416918     6.094240    -0.860201
  N      5.215473     3.864223    -0.412362
  O      4.735158     4.844639     0.126667
  O      6.283256     3.857923    -0.993464
  C      6.527898    -2.770431     0.956059
  N      7.464903    -3.373754     1.237845
  N      0.453810    -5.691603    -0.622816
  H     -0.425794    -6.119283    -0.864203
  H      1.279373    -6.084590    -1.042473
  H     -3.920126    -0.012483    -0.602310
  H      3.581255     0.138334     0.311522
