*********************************************************
 
        ESTEROIDES DE CRAMER HF 3-21G   Spartan
  Number of molecules in this run:           21
  ASA basis set: Huzinaga
 ASA basis set file used: Huzinaga.txt
 ***** Number of compact QSM elements :           231
 
 *********************************************************
 
 Aldosterone
 Number of atoms:           54
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            1Aldosterone
           54
          194
            1
            6
           6.16051300000
          -2.18187195724             0.227155457320            -0.540627172730
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20622274179             0.937911076724             0.902191452217             0.114187729270
            2
            1
          0.778940000000
          -2.48292703906             0.105762861321             -2.56894339764
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354230695638             0.385207182799           3.950212155871E-02
            3
            6
           6.26415400000
          -1.04666291124             -2.31791956725             0.329126772417
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27698586349             0.953689964278             0.917369412932             0.116108759296
            4
            1
          0.760513000000
         -0.882342921738             -2.29094618541              2.36563836099
            3
          0.549160553236             0.163751308505              2.87196102381
          0.345850834508             0.376094526167           3.856763932135E-02
            5
            6
           6.38401100000
          -2.82731542754             -4.47175441588            -0.440058412262
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35882080794             0.971937666689             0.934922165583             0.118330359781
            6
            1
          0.779433000000
          -2.07510640731             -6.27811098508             0.169195482552
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354454892281             0.385450984814           3.952712290146E-02
            7
            1
          0.788156000000
          -3.00349136892             -4.51752509111             -2.48378025035
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358421763103             0.389764747434           3.996948945904E-02
            8
            6
           6.43849300000
          -5.45053553502             -4.06830849979             0.755527945987
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39601956516             0.980232312165             0.942900915843             0.119340206829
            9
            1
          0.766084000000
          -5.27295855079             -4.22474663116              2.79454871273
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348384302048             0.378849538383           3.885015956579E-02
           10
            1
          0.768703000000
          -6.74800628097             -5.52561038012             0.139172460908
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349575318291             0.380144705676           3.898297602966E-02
           11
            6
           6.40423200000
           2.09518436799              1.92020254446             -1.84854489086
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37262713058             0.975016225225             0.937883479576             0.118705164619
           12
            1
          0.745853000000
           3.28725734768              3.57560742374             -1.82588688729
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339184054014             0.368844754298           3.782419168476E-02
           13
            1
          0.779611000000
           1.55269978358              1.47506530463             -3.76649582681
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354535839548             0.385539010693           3.953614975544E-02
           14
            6
           6.22651200000
           3.33640477427            -0.319594805558            -0.482503547691
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25128497844             0.947959134922             0.911856837820             0.115411048813
           15
            6
           6.17548900000
           1.60443821348             -2.65735611774            -0.811432465797
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21644792787             0.940191107021             0.904384649308             0.114465315801
           16
            1
          0.776865000000
           1.39559268921             -2.92954506818             -2.83779282431
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353287068795             0.384181038418           3.939689278340E-02
           17
            6
           6.38184900000
           5.92482992405             -1.36679118644             -1.32825173669
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35734465595             0.971608511674             0.934605546184             0.118290286191
           18
            6
           6.38982100000
           5.98967322573             -4.09948047483            -0.244798506067
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36278771040             0.972822213700             0.935773025298             0.118438050603
           19
            1
          0.738548000000
           7.08103722728             -4.10052265871              1.47703931240
            3
          0.549160553236             0.163751308505              2.87196102381
          0.335862032765             0.365232231548           3.745373568303E-02
           20
            1
          0.774454000000
           6.90180163055             -5.36989809250             -1.56036148863
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352190642617             0.382988732826           3.927462455340E-02
           21
            6
           6.40855000000
           3.18820641513             -4.87009221366             0.246083141794
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37557533794             0.975673621781             0.938515839688             0.118785200586
           22
            1
          0.789729000000
           2.84871166107             -5.08740843467              2.25440134143
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359137100464             0.390542639054           4.004926047762E-02
           23
            1
          0.777475000000
           2.72062452178             -6.63977524854            -0.662974836244
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353564472349             0.384482700140           3.942782750771E-02
           24
            6
           5.47532000000
           3.24531865881             0.650030213223              2.23551164045
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.73839248494             0.833593448567             0.801846680975             0.101487385519
           25
            1
          0.771215000000
           3.31567674785            -0.792879702959              3.66907686162
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350717675221             0.381386958537           3.911036623860E-02
           26
            6
           6.27374100000
          -4.82598808778             0.783645745889             0.644994282436
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28353159392             0.955149542968             0.918773404686             0.116286458420
           27
            6
           6.51796900000
          -8.79576306199              3.43402726295            -0.287902022031
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45028351341             0.992332184486             0.954539973800             0.120813328300
           28
            6
           6.33024900000
          -8.84454085818             -1.28919393509            -0.810982711012
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32211364621             0.963752638055             0.927048857491             0.117333858240
           29
            6
           5.44177500000
          -10.1379314967              1.12587550037             -1.29223261448
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.71548891475             0.828486369486             0.796934101087             0.100865614674
           30
            6
           5.88976800000
          -6.52762454646             -1.49312598282             0.117652450323
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02136577026             0.896691338292             0.862541535931             0.109169355515
           31
            6
           6.36897100000
          -5.93227846800              3.16238198668            -0.659048930503
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34855192449             0.969647892673             0.932719595855             0.118051586983
           32
            1
          0.752608000000
          -9.25086614977              3.62455718500              1.70302370652
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342255957305             0.372185286970           3.816675572195E-02
           33
            1
          0.780621000000
          -5.55404735475              3.05194904553             -2.67282976105
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354995147072             0.386038483380           3.958736954487E-02
           34
            1
          0.745882000000
          -9.51375859320              5.08437844802             -1.25766385697
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339197242052             0.368859095593           3.782566235198E-02
           35
            1
          0.777805000000
          -4.99875175095              4.83390830735           6.069856567095E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353714543124             0.384645894186           3.944456268643E-02
           36
            6
           6.53095200000
          -4.67164339486              1.21744916513              3.53287259332
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45914793588             0.994308789277             0.956441301113             0.121053973728
           37
            1
          0.797279000000
          -6.52403331119              1.67419518068              4.27176490348
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362570537895             0.394276321020           4.043214108173E-02
           38
            1
          0.764590000000
          -3.38022109488              2.73958584338              3.95726158666
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347704890721             0.378110714428           3.877439484758E-02
           39
            1
          0.794249000000
          -3.99958294503            -0.444932771477              4.51043597303
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361192615323             0.392777902960           4.027848171346E-02
           40
            8
           8.58839700000
          -12.1841798985              1.22029358069             -2.33141863588
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.47853672725             0.911879446352              1.07052825310             0.127452573282
           41
            1
          0.749729000000
          -9.94572557672             -2.94237763045             -1.21603357139
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340946703482             0.370761542549           3.802075396576E-02
           42
            6
           5.44409500000
           8.27319694540             0.102166901737            -0.594433529776
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.71707294465             0.828839579308             0.797273859183             0.100908616861
           43
            8
           8.58981300000
           9.84163380010            -0.724295121766             0.863514825824
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.47960486697             0.912029791207              1.07070475495             0.127473586848
           44
            6
           6.11455000000
           8.79136453578              2.59044035357             -1.92806890683
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.17484051503             0.930913411624             0.895460287829             0.113335785512
           45
            1
          0.747736000000
           7.40880566466              3.94223335176             -1.28749733910
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340040366952             0.369775949416           3.791968362880E-02
           46
            1
          0.792988000000
           8.59950103410              2.32942270729             -3.94928051792
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360619163059             0.392154303892           4.021453304567E-02
           47
            8
           8.70002400000
           11.2875028382              3.44793092191             -1.35668984514
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.56274098786             0.923731526194              1.08444235806             0.129109127863
           48
            1
          0.597437000000
           11.9737863107              2.35018493775          -5.829653496687E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.271690405051             0.295448973824           3.029762112315E-02
           49
            1
          0.751785000000
           5.88555801650             -1.44306978700             -3.38002116187
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341881689887             0.371778290909           3.812501920047E-02
           50
            6
           5.92711700000
         -0.198314837228              2.30450251273          -9.442318258093E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.04686660326             0.902377559684             0.868011201939             0.109861635119
           51
            1
          0.755667000000
         -0.963091480148              4.18546206245            -0.178667356124
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343647067914             0.373698046325           3.832188575744E-02
           52
            8
           8.66587500000
          0.879103364476              1.93755457540              2.43345004426
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.53698116904             0.920105730692              1.08018574657             0.128602353674
           53
            8
           8.70576500000
           5.26781131515              2.38790292362              2.49939524516
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.56707163063             0.924341081144              1.08515796339             0.129194324813
           54
            1
          0.598040000000
           5.16313202271              3.31770215616              4.06793508993
            3
          0.549160553236             0.163751308505              2.87196102381
          0.271964625285             0.295747173853           3.032820085882E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             53.9999997020
  Total Molecular number of electrons from atomic numbers:           194.000000000
  Total Molecular number of electrons from charges:                  194.000000000
  Test of Coefficient coherence:                                     194.000000000
 ........................................................................
 
 *********************************************************
 
 Androstanediol
 Number of atoms:           53
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            2Androstanediol
           53
          162
            1
            6
           6.16350500000
          0.310347242461             0.769051770024             0.542821522548
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20826559413             0.938366595598             0.902629623003             0.114243187263
            2
            1
          0.797944000000
          0.389685120420             0.555457553316              2.58927779414
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362872953245             0.394605181749           4.046586500249E-02
            3
            6
           6.26157100000
          -1.23759175444             -1.52474563395            -0.460810438205
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27522226469             0.953296713860             0.916991139155             0.116060882293
            4
            1
          0.783071000000
          -1.38441552690             -1.41786670046             -2.50005438159
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356109308887             0.387250075541           3.971161556872E-02
            5
            6
           6.37940500000
        6.480682997012E-02           -4.02758509370             0.247541632312
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35567596239             0.971236423397             0.934247628604             0.118244985612
            6
            1
          0.788807000000
         -0.971504918194             -5.59994993284            -0.563021370558
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358717811814             0.390086684780           4.000250340252E-02
            7
            1
          0.804242000000
        1.510911516908E-02           -4.24357756166              2.29078914918
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365737031250             0.397719715394           4.078525335278E-02
            8
            6
           6.38936200000
           2.83050963138             -4.09740820131            -0.634972876546
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36247431828             0.972752332963             0.935705805916             0.118429542843
            9
            1
          0.793834000000
           2.92517583272             -4.08682516886             -2.68238931791
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361003889955             0.392572674083           4.025743595840E-02
           10
            1
          0.792802000000
           3.71353474420             -5.83602149532           5.180872770288E-03
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360534577713             0.392062321793           4.020510049039E-02
           11
            6
           6.36042200000
          -3.81759949774              3.31485774061              1.00935650769
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34271491088             0.968346344929             0.931467616560             0.117893127631
           12
            1
          0.807219000000
          -4.71975638545              5.08743810337             0.493359078633
            3
          0.549160553236             0.163751308505              2.87196102381
          0.367090851545             0.399191923501           4.093622494993E-02
           13
            1
          0.803332000000
          -3.76965223613              3.21143681670              3.06151030314
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365323199718             0.397269695449           4.073910482964E-02
           14
            6
           6.24619000000
          -5.31433032186              1.05737727965          -1.887477214653E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26472055615             0.950955024090             0.914738630845             0.115775788914
           15
            6
           6.17528800000
          -3.89120640370             -1.38248366003             0.683275784594
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21631069079             0.940160505653             0.904355213369             0.114461590181
           16
            1
          0.792504000000
          -3.65265533175             -1.34648437994              2.72950188756
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360399059255             0.391914952624           4.018998811688E-02
           17
            6
           5.83036100000
          -7.86433583051             0.545724519612              1.29751307581
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.98080436337             0.887646883174             0.853841531954             0.108068221497
           18
            6
           6.42461100000
          -8.43379511956             -2.26219438243             0.695929578787
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38654133111             0.978118838568             0.940867932268             0.119082898053
           19
            1
          0.756715000000
          -9.68626204110             -2.30842539491            -0.915400087429
            3
          0.549160553236             0.163751308505              2.87196102381
          0.344123656315             0.374216311054           3.837503262805E-02
           20
            1
          0.784292000000
          -9.37531367680             -3.17636010085              2.26267853023
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356664570755             0.387853893512           3.977353572999E-02
           21
            6
           6.41060500000
          -5.81787502357             -3.50628377071             0.100394905677
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37697843339             0.975986486516             0.938816789209             0.118823290885
           22
            1
          0.789514000000
          -5.70706073571             -4.06564360820             -1.86475514937
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359039327081             0.390436315661           4.003835725512E-02
           23
            1
          0.787916000000
          -5.49089214529             -5.16458522199              1.25016863679
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358312620721             0.389646060855           3.995731841997E-02
           24
            6
           6.17692500000
           3.11295601448             0.730897635397            -0.396214123710
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21742838775             0.940409731721             0.904594947854             0.114491932672
           25
            6
           6.44208800000
           7.49713145737              2.69528613087             0.434997915037
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39847412873             0.980779635143             0.943427394444             0.119406841683
           26
            6
           6.22361600000
           4.28365109098             -1.83156626977             0.448090881549
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24930767216             0.947518231627             0.911432725989             0.115357370221
           27
            6
           6.36307500000
           4.63204361985              2.85768880438             0.933400861306
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34452630368             0.968750252540             0.931856141658             0.117942302115
           28
            1
          0.774136000000
           7.91258261369              2.96818467341             -1.54957247605
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352046028961             0.382831473109           3.925849792663E-02
           29
            1
          0.801183000000
           4.30264472689              2.72900564552              2.95834184663
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364345920640             0.396206956039           4.063012331729E-02
           30
            1
          0.802924000000
           8.45162676296              4.19119738082              1.47236677592
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365137657669             0.397067928264           4.071841406322E-02
           31
            1
          0.785933000000
           3.96084375124              4.69045920755             0.320270193627
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357410831791             0.388665412996           3.985675520964E-02
           32
            6
           6.55614900000
           3.25690645858              1.11314252665             -3.28699467577
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47635172953             0.998144921982             0.960131337644             0.121521010842
           33
            1
          0.788769000000
           5.15918797560             0.851099137106             -3.98288664901
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358700530937             0.390067892738           4.000057632133E-02
           34
            1
          0.800521000000
           2.68080440473              3.01558296963             -3.77903056826
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364044869570             0.395879578892           4.059655153452E-02
           35
            1
          0.795077000000
           2.04648953077            -0.189940516509             -4.29161345143
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361569156541             0.393187371657           4.032047179825E-02
           36
            1
          0.805834000000
          -7.61509079919             0.787333357183              3.32218307443
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366461009049             0.398507003035           4.086598791195E-02
           37
            6
           6.40202400000
          -1.07289778817              3.29424687719          -3.362578424077E-03
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37111957109             0.974680066912             0.937560123595             0.118664238399
           38
            1
          0.787104000000
       -5.482643113404E-02            4.83732871139             0.874838441892
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357943355662             0.389244504596           3.991613973778E-02
           39
            8
           8.68479600000
          -9.94562995659              2.05744105979             0.419716645830
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55125395981             0.922114681956              1.08254421522             0.128883142993
           40
            1
          0.629906000000
          -9.76083969929              3.78878325512             0.971127539914
            3
          0.549160553236             0.163751308505              2.87196102381
          0.286456005041             0.311505784385           3.194421057149E-02
           41
            1
          0.792901000000
           4.06463543938             -1.90903520873              2.49434816499
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360579598945             0.392111280007           4.021012104401E-02
           42
            6
           5.89316900000
           8.55346674210             0.124910131955              1.22081344431
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02368787615             0.897209125621             0.863039603726             0.109232394496
           43
            1
          0.812821000000
           8.35644107595          -9.754028559909E-02            3.25397908405
            3
          0.549160553236             0.163751308505              2.87196102381
          0.369638416642             0.401962266067           4.122031728691E-02
           44
            6
           6.38759400000
           7.13236672047             -2.00118164944            -0.101429152711
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36126717825             0.972483162720             0.935446886815             0.118396772210
           45
            1
          0.777692000000
           7.52153103241             -1.88819436567             -2.10613684187
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353663155252             0.384590012588           3.943883215554E-02
           46
            1
          0.776567000000
           7.86399851442             -3.79583042127             0.564199425739
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353151550337             0.384033669249           3.938178040989E-02
           47
            8
           8.68606300000
           11.1695072136            -0.134724423876             0.481607250655
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55220970347             0.922249206624              1.08270214449             0.128901945385
           48
            1
          0.632010000000
           12.1974476646              1.13579637283              1.29747509232
            3
          0.549160553236             0.163751308505              2.87196102381
          0.287412819922             0.312546270061           3.205091001402E-02
           49
            1
          0.785701000000
          -1.09589065119              3.65102147466             -2.01548139497
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357305327488             0.388550682636           3.984498987187E-02
           50
            6
           6.52936100000
          -5.80207275691              1.34853813415             -2.87049264282
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45806164641             0.994066566507             0.956208303211             0.121024483866
           51
            1
          0.788562000000
          -7.03475783782              2.95073758925             -3.17592924332
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358606395632             0.389965525564           3.999007880013E-02
           52
            1
          0.789701000000
          -6.73993601717            -0.294369420254             -3.64342080776
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359124367187             0.390528792287           4.004784052306E-02
           53
            1
          0.804283000000
          -4.07569562765              1.64563972024             -3.91992702619
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365755676406             0.397739991018           4.078733257196E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             52.9999998808
  Total Molecular number of electrons from atomic numbers:           162.000000000
  Total Molecular number of electrons from charges:                  161.999997000
  Test of Coefficient coherence:                                     161.999997000
 ........................................................................
 
 *********************************************************
 
 5-Androstenediol
 Number of atoms:           51
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            35-Androstenediol
           51
          160
            1
            6
           6.16827400000
          0.354070777521             0.742903820493             0.613457401303
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21152173145             0.939092654925             0.903328030918             0.114331582707
            2
            1
          0.788127000000
          0.511171257856             0.431230368334              2.64062996404
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358408575065             0.389750406139           3.996801879182E-02
            3
            6
           6.27227400000
          -1.15312856166             -1.54345259843            -0.435432740987
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28252996812             0.954926198654             0.918558566269             0.116259266951
            4
            1
          0.777770000000
          -1.20719494500             -1.46703755966             -2.48084834048
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353698626527             0.384628585727           3.944278774323E-02
            5
            6
           6.41286700000
          0.166117118916             -3.99895177655             0.383180305622
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37852286254             0.976330866092             0.939148053353             0.118865218017
            6
            1
          0.787815000000
         -0.245001840584             -4.35347419859              2.36807780827
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358266689969             0.389596113587           3.995219644102E-02
            7
            6
           6.36133100000
          -3.82625822222              3.19938433332              1.20757005561
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34333555018             0.968484736191             0.931600737296             0.117909976333
            8
            1
          0.807154000000
          -4.74122253884              4.99177488260             0.792562795911
            3
          0.549160553236             0.163751308505              2.87196102381
          0.367061292150             0.399159779220           4.093292862685E-02
            9
            1
          0.802738000000
          -3.81122375123              2.96156212868              3.24867556806
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365053072323             0.396975946165           4.070898150794E-02
           10
            6
           6.24946600000
          -5.27267717059             0.994560142173           6.672811438271E-03
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26695731560             0.951453780718             0.915218392709             0.115836510968
           11
            6
           6.17347600000
          -3.84132557445             -1.45893176900             0.623078752201
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21507350882             0.939884636603             0.904089850580             0.114428003990
           12
            1
          0.791901000000
          -3.66301896702             -1.51512239333              2.67522158724
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360124839021             0.391616752595           4.015940838121E-02
           13
            6
           5.82975700000
          -7.85370347621             0.388735344138              1.21922002735
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.98039196938             0.887554926823             0.853753077691             0.108057026100
           14
            6
           6.42454100000
          -8.36699632943             -2.39682432001             0.474969210175
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38649353710             0.978108181375             0.940857680946             0.119081600574
           15
            1
          0.756336000000
          -9.58258411446             -2.38583650825             -1.16485771292
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343951302304             0.374028885164           3.835581252885E-02
           16
            1
          0.783959000000
          -9.32908474302             -3.39550973402              1.97622895160
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356513135700             0.387689215883           3.975664841328E-02
           17
            6
           6.41011200000
          -5.72033984023             -3.57500781369            -0.116701729178
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37664182704             0.975911429428             0.938744590614             0.118814152920
           18
            1
          0.788126000000
          -5.55113188549             -4.02585882901             -2.10551247641
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358408120305             0.389749911612           3.996796807915E-02
           19
            1
          0.788319000000
          -5.39767933220             -5.28823358390             0.951527868879
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358495888971             0.389845355403           3.997775562307E-02
           20
            6
           6.24364900000
           3.11584994086             0.826116392619            -0.440607377661
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26298563375             0.950568167988             0.914366507861             0.115728690398
           21
            6
           6.44842300000
           7.56259931349              2.50516741320             0.752418023928
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.40279948622             0.981744111100             0.944355139074             0.119524263603
           22
            6
           6.35943800000
           4.70697276708              2.59642473783              1.28472794566
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34204306372             0.968196535246             0.931323512264             0.117874888772
           23
            1
          0.774831000000
           7.99012657477              3.14596272449             -1.14376175685
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352362087108             0.383175169661           3.929374322727E-02
           24
            1
          0.792339000000
           4.39418683323              2.03863205011              3.23597906606
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360324023868             0.391833355601           4.018162052752E-02
           25
            1
          0.800080000000
           8.53619181198              3.75572325484              2.06061787815
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363844320444             0.395661492303           4.057418725022E-02
           26
            1
          0.784368000000
           4.04357274249              4.52169628328              1.08199568497
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356699132509             0.387891477595           3.977738989237E-02
           27
            6
           6.53859000000
           3.18928998401              1.79286335872             -3.20153125102
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46436294465             0.995471641267             0.957559866776             0.121195547307
           28
            1
          0.788833000000
           5.05517707924              1.57858581709             -4.00470655911
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358729635572             0.390099542493           4.000382193175E-02
           29
            1
          0.803774000000
           2.69700181309              3.77671168550             -3.30471199075
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365524203605             0.397488276565           4.076151982659E-02
           30
            1
          0.791892000000
           1.88700931850             0.730290655409             -4.36877984526
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360120746181             0.391612301848           4.015895196725E-02
           31
            1
          0.805529000000
          -7.67040062223             0.541238877033              3.25946703729
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366322307273             0.398356172174           4.085052054980E-02
           32
            6
           6.40216300000
          -1.07399250643              3.27449697294             0.225242676674
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37121447633             0.974701229052             0.937580479791             0.118666814823
           33
            1
          0.788831000000
       -7.458257148164E-02            4.77588805032              1.19566402599
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358728726052             0.390098553438           4.000372050643E-02
           34
            8
           8.68482800000
          -9.92765677271              1.91172598957             0.344315067105
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55127809856             0.922118079580              1.08254820396             0.128883617876
           35
            1
          0.629829000000
          -9.78374922539              3.61976635167             0.974766774223
            3
          0.549160553236             0.163751308505              2.87196102381
          0.286420988527             0.311467705774           3.194030569646E-02
           36
            6
           5.88924800000
           8.54596925425            -0.190994038748              1.03795278621
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02101072908             0.896612170573             0.862465383254             0.109159717093
           37
            1
          0.804027000000
           8.25902437843            -0.830523989515              2.96735168220
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365639257866             0.397613392000           4.077435013028E-02
           38
            6
           6.42658800000
           7.14032360072             -1.93974306707            -0.771310370526
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38789117038             0.978419828145             0.941157458887             0.119119542589
           39
            1
          0.764022000000
           7.64225617719             -1.36168968217             -2.67168458711
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347446587084             0.377829822858           3.874559005511E-02
           40
            1
          0.767614000000
           7.81260212493             -3.85408009104            -0.514208236492
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349080084733             0.379606165324           3.892774993987E-02
           41
            8
           8.68670900000
           11.1778246536            -0.372484456527             0.338306683325
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55269700451             0.922317796155              1.08278266723             0.128911532082
           42
            1
          0.630572000000
           12.2125448745             0.642153268384              1.44978832981
            3
          0.549160553236             0.163751308505              2.87196102381
          0.286758875151             0.311835139641           3.197798520491E-02
           43
            1
          0.779669000000
          -1.10349509754              3.75417897076             -1.75818405224
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354562215623             0.385567693283           3.953909108988E-02
           44
            6
           6.52792200000
          -5.67955029374              1.42820558032             -2.83864357895
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45707913822             0.993847485070             0.955997565323             0.120997811389
           45
            1
          0.790381000000
          -6.86310930196              3.07415124719             -3.10555017833
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359433603935             0.390865070927           4.008232513376E-02
           46
            1
          0.788264000000
          -6.63902975164            -0.154244537448             -3.70520067464
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358470877175             0.389818156395           3.997496642662E-02
           47
            1
          0.804034000000
          -3.91969477887              1.72321599563             -3.83163524855
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365642441185             0.397616853692           4.077470511892E-02
           48
            1
          0.780792000000
         -0.598086181139             -5.58395661488            -0.672105614276
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355072911019             0.386123047568           3.959604141020E-02
           49
            6
           5.94892500000
           4.30325813195             -1.81281149523            -0.363471030479
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.06175648427             0.905697732007             0.871204928044             0.110265855676
           50
            6
           6.21216800000
           2.98694379433             -3.89444539404           1.507245448491E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24149130395             0.945775323852             0.909756195521             0.115145176670
           51
            1
          0.787324000000
           3.95824084266             -5.67992143593           7.382006704525E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358043402846             0.389353300627           3.992729652359E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             50.9999998808
  Total Molecular number of electrons from atomic numbers:           160.000000000
  Total Molecular number of electrons from charges:                  159.999999000
  Test of Coefficient coherence:                                     159.999999000
 ........................................................................
 
 *********************************************************
 
 4-Androstenedione
 Number of atoms:           47
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            44-Androstenedione
           47
          156
            1
            6
           6.16354000000
          0.460019776852             0.776892432123             0.292714587206
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20828949114             0.938371924194             0.902634748664             0.114243836003
            2
            1
          0.779881000000
          0.641697466476             0.467614774572              2.31807150122
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354658624727             0.385672533095           3.954984217440E-02
            3
            6
           6.27349000000
          -1.12033274507             -1.48712043363            -0.717860982720
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28336021828             0.955111329319             0.918736646375             0.116281806028
            4
            1
          0.784108000000
          -1.34181921340             -1.34331379768             -2.74942111126
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356580894928             0.387762900468           3.976420460004E-02
            5
            6
           6.37894600000
          0.238952260776             -3.97400191330          -9.743011457395E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35536257026             0.971166542661             0.934180409222             0.118236477851
            6
            1
          0.781572000000
         -0.833451364044             -5.56695323838            -0.813143612680
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355427623760             0.386508778950           3.963559728719E-02
            7
            1
          0.786490000000
          0.384457949363             -4.17634224483              1.93960492810
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357664133069             0.388940864765           3.988500216282E-02
            8
            6
           6.44180800000
           2.90065739391             -4.00014740619             -1.26039583384
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39828295271             0.980737006371             0.943386389157             0.119401651764
            9
            1
          0.770302000000
           2.73163614409             -3.93567959306             -3.30564494847
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350302479410             0.380935455009           3.906406557747E-02
           10
            1
          0.769696000000
           3.87698375899             -5.73291483285            -0.778650066265
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350026894896             0.380635771397           3.903333370381E-02
           11
            6
           6.34106200000
          -3.63909484703              3.31446165404              1.05578915393
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32949645451             0.965398869866             0.928632393825             0.117534281795
           12
            1
          0.772839000000
          -4.58474755781              5.08542365547             0.650149076987
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351456205339             0.382190071055           3.919272360298E-02
           13
            1
          0.784665000000
          -3.52501095526              3.13139104739              3.09583982134
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356834196206             0.388038352237           3.979245155322E-02
           14
            6
           6.32433600000
          -5.13313186675              1.09482408984          -1.168077428060E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.31807641829             0.962852409747             0.926182913687             0.117224258269
           15
            6
           6.17484000000
          -3.71538913231             -1.37651760611             0.547843091418
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21600480916             0.940092299618             0.904289604909             0.114453286310
           16
            1
          0.777924000000
          -3.38554520888             -1.39993225597              2.58177539299
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353768659555             0.384704742948           3.945059749330E-02
           17
            6
           5.36226900000
          -7.65355636066             0.588076869495              1.25593097824
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.66120448336             0.816381929796             0.785290649706           9.939193714006E-02
           18
            6
           6.51555700000
          -8.16767237852             -2.26734388575              1.08634583419
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.44863666854             0.991964968068             0.954186742538             0.120768620854
           19
            1
          0.747259000000
          -9.81077268498             -2.61660606652          -8.253737303056E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339823446468             0.369540059840           3.789549368865E-02
           20
            1
          0.741644000000
          -8.58225293809             -2.96607630613              2.96610484099
            3
          0.549160553236             0.163751308505              2.87196102381
          0.337269969492             0.366763288418           3.761074208705E-02
           21
            6
           6.41879800000
          -5.70047882009             -3.45753564322           2.128700737095E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38257238034             0.977233834821             0.940016633210             0.118975151625
           22
            1
          0.785118000000
          -5.85953686758             -3.82447526575             -1.98456906827
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357040202452             0.388262373155           3.981542438946E-02
           23
            1
          0.775494000000
          -5.25094286508             -5.21359602140             0.963134376928
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352663592938             0.383503041336           3.932736572271E-02
           24
            6
           6.53971100000
          -5.75288167765              1.48819833333             -2.84514725991
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46512833151             0.995642308599             0.957724034374             0.121216325519
           25
            1
          0.784947000000
          -4.06159241362              1.67257700831             -3.97397243357
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356962438505             0.388177808967           3.980675252412E-02
           26
            1
          0.776036000000
          -6.85187941630              3.20609645106             -3.04540095600
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352910072817             0.383771075193           3.935485198594E-02
           27
            1
          0.790143000000
          -6.85653456731          -5.835965181489E-02           -3.60522131971
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359325371073             0.390747373403           4.007025552001E-02
           28
            6
           6.26376600000
           3.23026188906             0.845436384209            -0.763163005899
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27672094815             0.953630892981             0.917312591320             0.116101567551
           29
            6
           6.51891100000
           7.61279364828              2.56929979996             0.457267390949
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45092668417             0.992475599853             0.954677927303             0.120830788671
           30
            6
           6.33004200000
           6.70683878928             -2.08739869692             0.615313679141
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32197231251             0.963721123213             0.927018542867             0.117330021407
           31
            6
           5.44148100000
           8.43116443201          -2.268389282170E-02            1.32056017397
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.71528817993             0.828441609276             0.796891045535             0.100860165259
           32
            6
           5.88935700000
           4.43307928380             -1.75446148102            -0.380786211767
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02108515117             0.896628765345             0.862481346027             0.109161737455
           33
            6
           6.36523400000
           4.74065845563              2.85377121343             0.742259612903
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34600040737             0.969078950818             0.932172321715             0.117982320098
           34
            1
          0.756394000000
           8.16879449781              2.79704844227             -1.50469129484
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343977678379             0.374057567754           3.835875386330E-02
           35
            1
          0.775993000000
           4.26837114458              2.67716441453              2.73064384898
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352890518141             0.383749810514           3.935267134144E-02
           36
            1
          0.746315000000
           8.60724210764              3.97441557432              1.56022864090
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339394153099             0.369073225962           3.784762093497E-02
           37
            1
          0.776145000000
           4.18494805698              4.72501284725             0.136687093288
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352959641649             0.383824978681           3.936037966619E-02
           38
            6
           6.53842300000
           3.31150234314              1.47812911738             -3.61975898174
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46424892181             0.995446216250             0.957535410051             0.121192451891
           39
            1
          0.784983000000
           5.22700778468              1.32516033394             -4.32388071166
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356978809862             0.388195611954           3.980857817998E-02
           40
            1
          0.791257000000
           2.66265566530              3.38861884820             -3.95606576805
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359831973629             0.391298276941           4.012674942637E-02
           41
            1
          0.793911000000
           2.14187722950             0.203798255129             -4.70950934627
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361038906469             0.392610752694           4.026134083343E-02
           42
            8
           8.58940100000
           10.4109914219            -0.413393055755              2.41801476238
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.47929408055             0.911986046800              1.07065339989             0.127467472731
           43
            1
          0.750719000000
           7.44400577962             -3.95369321707             0.904510541420
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341396915807             0.371251124687           3.807095950193E-02
           44
            6
           6.41026000000
         -0.940561411022              3.33018322940          -7.192032550893E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37674287722             0.975933961779             0.938766264837             0.118816896163
           45
            1
          0.785872000000
          -1.04879301037              3.77973260147             -2.06321228296
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357383091435             0.388635246824           3.985366173721E-02
           46
            1
          0.776617000000
          0.121358391959              4.82777954802             0.830613184582
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353174288334             0.384058395620           3.938431604303E-02
           47
            8
           8.57244300000
          -9.01976135410              2.13773381629              2.22445674342
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.46650205128             0.910185518523              1.06853961566             0.127215814507
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             46.9999998808
  Total Molecular number of electrons from atomic numbers:           156.000000000
  Total Molecular number of electrons from charges:                  155.999999000
  Test of Coefficient coherence:                                     155.999999000
 ........................................................................
 
 *********************************************************
 
 Androsterone
 Number of atoms:           51
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            5Androsterone
           51
          160
            1
            6
           6.16404300000
          0.334298385530             0.797246859719             0.291834541813
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20863292520             0.938448503737             0.902708411734             0.114253159322
            2
            1
          0.790645000000
          0.497562207176             0.563801071501              2.33011623672
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359553660555             0.390995626164           4.009571327674E-02
            3
            6
           6.26415300000
          -1.25638659118             -1.49111153492            -0.668285533190
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27698518072             0.953689812033             0.917369266485             0.116108740761
            4
            1
          0.786232000000
          -1.47975125816             -1.37334645693             -2.69990329837
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357546805008             0.388813276692           3.987191829582E-02
            5
            6
           6.37971500000
        6.380376341538E-02           -4.00180242821          -2.563356611728E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35588762155             0.971283619537             0.934293027315             0.118250731594
            6
            1
          0.793533000000
          -1.00848912346             -5.56743492954            -0.803671361162
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360867007217             0.392423821332           4.024217144690E-02
            7
            1
          0.799249000000
        9.909382933430E-02           -4.22818026328              2.01616207427
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363466414946             0.395250540023           4.053204502744E-02
            8
            6
           6.39415400000
           2.79182731834             -4.06893210936             -1.01975434700
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36574615933             0.973481893940             0.936407582122             0.118518364601
            9
            1
          0.800683000000
           2.80080313884             -4.04686162160             -3.07015693337
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364118540678             0.395959692332           4.060476698589E-02
           10
            1
          0.792657000000
           3.69308242880             -5.81475867644            -0.425579709682
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360468637524             0.391990615319           4.019774715429E-02
           11
            6
           6.33986400000
          -3.76449215034              3.37048201405             0.942098514141
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32867849425             0.965216479622             0.928456949773             0.117512076355
           12
            1
          0.778302000000
          -4.70440425151              5.13026742009             0.476146509466
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353940558806             0.384891674310           3.946976687984E-02
           13
            1
          0.788021000000
          -3.65740402419              3.25359546967              2.98771933787
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358360370513             0.389697986234           3.996264324956E-02
           14
            6
           6.32327900000
          -5.26550547149              1.12213781133          -5.383205731885E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.31735472881             0.962691486134             0.926028118727             0.117204666324
           15
            6
           6.17395100000
          -3.85682227242             -1.33684828918             0.583894527937
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21539782529             0.939956953269             0.904159413122             0.114436808317
           16
            1
          0.780572000000
          -3.53527443505             -1.30116251464              2.61911524469
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354972863835             0.386014251537           3.958488462439E-02
           17
            6
           5.36262700000
          -7.78924643452             0.663776646981              1.22385042294
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.66144891556             0.816436433726             0.785343077895           9.939857282236E-02
           18
            6
           6.51563900000
          -8.31494401605             -2.19404217055              1.13643094282
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.44869265580             0.991977452208             0.954198751229             0.120770140759
           19
            1
          0.750572000000
          -9.95706298779             -2.56960083331          -2.611582418956E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341330066098             0.371178429158           3.806350474049E-02
           20
            1
          0.744601000000
          -8.73752775415             -2.83530670080              3.03495133820
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338614694589             0.368225605977           3.776069943094E-02
           21
            6
           6.41789400000
          -5.84951206018             -3.42431482726             0.113840873004
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38195515490             0.977096204787             0.939884244711             0.118958395601
           22
            1
          0.786817000000
          -6.00469446864             -3.85009806043             -1.88069423219
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357812839564             0.389102575229           3.990158520355E-02
           23
            1
          0.776867000000
          -5.40732335981             -5.15345530284              1.10744934917
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353287978315             0.384182027473           3.939699420873E-02
           24
            6
           6.18187100000
           3.09873034621             0.755577456808            -0.755219731678
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22080537562             0.941162738522             0.905319276968             0.114583608886
           25
            6
           6.44466400000
           7.51108878454              2.71001730084          -8.390288902991E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.40023294813             0.981171819841             0.943804643089             0.119454588939
           26
            6
           6.21075000000
           4.28725007412             -1.81614534982           3.022408848873E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24052313396             0.945559439573             0.909548533029             0.115118893437
           27
            6
           6.34614500000
           4.67190190937              2.86554099381             0.537210170198
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33296698208             0.966172734316             0.929376786240             0.117628497362
           28
            1
          0.790307000000
           7.83863990343              3.02177182224             -2.08030561042
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359399951701             0.390828475899           4.007857239671E-02
           29
            1
          0.782746000000
           4.45647579229              2.68750726281              2.56670369440
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355961511911             0.387089354132           3.969513395331E-02
           30
            1
          0.801613000000
           8.50944992157              4.19515673471             0.927499436016
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364541467408             0.396419602826           4.065192976229E-02
           31
            1
          0.793745000000
           3.97356614249              4.70754384227          -1.722938772827E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360963416321             0.392528661144           4.025292253141E-02
           32
            6
           6.55511100000
           3.13171967074              1.16147793799             -3.64644909366
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47564301271             0.997986891036             0.959979325185             0.121501771071
           33
            1
          0.797379000000
           5.00549996245             0.896557440624             -4.41817104650
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362616013887             0.394325773761           4.043721234801E-02
           34
            1
          0.800627000000
           2.54609774427              3.06995340988             -4.10343737208
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364093074122             0.395931998797           4.060192707677E-02
           35
            1
          0.798285000000
           1.88107576787            -0.130492571498             -4.61650496996
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363028026379             0.394773815597           4.048315802050E-02
           36
            6
           6.40869000000
          -1.05986926131              3.33741785638            -0.172458283444
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37567092595             0.975694936167             0.938536342332             0.118787795545
           37
            1
          0.782234000000
       -7.048677937399E-05            4.86294111257             0.685012631751
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355728674830             0.386836156097           3.966916906996E-02
           38
            1
          0.748862000000
           4.18657851256             -1.90237373565              2.07449923834
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340552426627             0.370332787282           3.797678608711E-02
           39
            6
           5.91709900000
           8.58414001846             0.130243505612             0.659698429325
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.04002659830             0.900852363135             0.866544091332             0.109675947227
           40
            6
           6.39079900000
           7.11398762346             -1.99481610745            -0.622297161532
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36345546093             0.972971109909             0.935916250909             0.118456178249
           41
            1
          0.802838000000
           7.41977892553             -1.92079346178             -2.64600094325
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365098548316             0.397025398907           4.071405277422E-02
           42
            1
          0.772145000000
           7.84150756262             -3.78215371840           6.571030796526E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351140601951             0.381846869031           3.915752901500E-02
           43
            1
          0.790641000000
          -1.15307186988              3.72052824214             -2.17910596531
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359551841516             0.390993648055           4.009551042609E-02
           44
            6
           6.53903900000
          -5.88026508298              1.42957411988             -2.89932003483
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46466950905             0.995539999547             0.957625621684             0.121203869713
           45
            1
          0.779725000000
          -6.97598509191              3.14267856969             -3.15393207692
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354587682179             0.385595386818           3.954193099900E-02
           46
            1
          0.792665000000
          -6.98445295406            -0.137990437302             -3.61459587239
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360472275603             0.391994571538           4.019815285559E-02
           47
            1
          0.783002000000
          -4.18545752711              1.57663561987             -4.02774572041
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356077930452             0.387215953150           3.970811639499E-02
           48
            8
           8.57627700000
          -9.15340183115              2.24411801952              2.14680431207
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.46939417537             0.910592596328              1.06901751687             0.127272711407
           49
            1
          0.800597000000
           10.5708490124           1.669988650627E-02           0.157997155316
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364079431325             0.395917162975           4.060040569689E-02
           50
            8
           8.68011800000
           8.27511917467            -0.295594340640              3.34752656761
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.54772517617             0.921617991822              1.08196111093             0.128813721058
           51
            1
          0.627955000000
           9.13501612009             0.999110035435              4.30706101653
            3
          0.549160553236             0.163751308505              2.87196102381
          0.285568768428             0.310540961402           3.184527016638E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             50.9999998808
  Total Molecular number of electrons from atomic numbers:           160.000000000
  Total Molecular number of electrons from charges:                  159.999999000
  Test of Coefficient coherence:                                     159.999999000
 ........................................................................
 
 *********************************************************
 
 Corticosterone
 Number of atoms:           55
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            6Corticosterone
           55
          188
            1
            6
           6.16791300000
          -1.94079621137             0.368073647097            -0.187815897580
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21127525093             0.939037694259             0.903275163386             0.114324891418
            2
            1
          0.779706000000
          -2.11515234662             0.138328509282             -2.22577293757
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354579041741             0.385585990798           3.954096745841E-02
            3
            6
           6.28384500000
         -0.719584034876             -2.11084396034             0.782243947150
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.29043031722             0.956687832640             0.920253109775             0.116473740358
            4
            1
          0.762539000000
         -0.531915157978             -2.05734052637              2.81740816110
            3
          0.549160553236             0.163751308505              2.87196102381
          0.346772178116             0.377096438705           3.867038317618E-02
            5
            6
           6.37571400000
          -2.39369795734             -4.35986411804           5.644611527885E-04
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35315585275             0.970674484840             0.933707091046             0.118176571356
            6
            1
          0.778866000000
          -1.62512107545             -6.10140459761             0.757510079576
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354197043404             0.385170587771           3.949836882166E-02
            7
            1
          0.790335000000
          -2.38127414280             -4.50920821806             -2.04693115973
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359412684979             0.390842322666           4.007999235127E-02
            8
            6
           6.44065700000
          -5.13744497734             -4.04836319787             0.902315057766
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39749708270             0.980561771671             0.943217828136             0.119380317490
            9
            1
          0.764046000000
          -5.18516490493             -4.13290727092              2.95129033410
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347457501322             0.377841691516           3.874680715901E-02
           10
            1
          0.770801000000
          -6.28807248665             -5.58753084262             0.197490349779
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350529404612             0.381182224188           3.908937119620E-02
           11
            6
           6.39505300000
           2.48081734897              2.24629233824            -0.922479945845
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36635997092             0.973618762746             0.936539238384             0.118535027949
           12
            1
          0.796430000000
           3.62446742301              3.89896297299            -0.495187766472
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362184446719             0.393856467246           4.038908603102E-02
           13
            1
          0.789832000000
           2.32010957070              2.12179662320             -2.96494927355
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359183940737             0.390593575378           4.005448388189E-02
           14
            6
           6.15350300000
           3.70828281773            -0.176763457191           9.287133959911E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20143651353             0.936843834979             0.901164855556             0.114057795938
           15
            6
           6.15957000000
           1.88219202901             -2.38341841488            -0.463510856643
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20557888826             0.937767509111             0.902053352267             0.114170250364
           16
            1
          0.789652000000
           1.55499239915             -2.34910458140             -2.49714817199
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359102083950             0.390504560444           4.004535560258E-02
           17
            6
           6.36066500000
           6.07107581830             -1.12167652922             -1.42721385212
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34288082435             0.968383340613             0.931503203291             0.117897631739
           18
            6
           6.38946600000
           6.18350884545             -3.99986602599            -0.809971518636
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36254532651             0.972768166507             0.935721036451             0.118431470527
           19
            1
          0.743644000000
           7.56884825939             -4.31989357880             0.651568261205
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338179489341             0.367752343243           3.771216741264E-02
           20
            1
          0.779320000000
           6.74123047947             -5.06096738864             -2.46652818591
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354403504410             0.385395103216           3.952139237057E-02
           21
            6
           6.40477100000
           3.47214492587             -4.76050322413           8.356632883134E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37299514442             0.975098285611             0.937962414755             0.118715155213
           22
            1
          0.781710000000
           3.46056600782             -5.19639705826              2.08237126990
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355490380629             0.386577023732           3.964259563465E-02
           23
            1
          0.782465000000
           2.78319769564             -6.39504533952            -0.931516426550
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355833724372             0.386950391929           3.968088369506E-02
           24
            6
           6.57348500000
           4.38492925458           5.537482961593E-02            2.91796482732
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.48818825637              1.00078425193             0.962670150729             0.121842340978
           25
            1
          0.748498000000
           2.71309453064             0.370294831024              4.02919589614
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340386894015             0.370152779304           3.795832667785E-02
           26
            1
          0.806709000000
           5.63588042690              1.65405183547              3.20892234730
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366858923983             0.398939714521           4.091036149190E-02
           27
            1
          0.779014000000
           5.36998898832             -1.60163934032              3.58940147860
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354264347873             0.385243777828           3.950587429575E-02
           28
            6
           6.25636100000
          -4.71656407133             0.793559059452             0.777554592110
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27166502514             0.952503514218             0.916228147913             0.115964312726
           29
            6
           6.51785800000
          -8.70563371480              3.23648437879            -0.557500347110
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45020772577             0.992315285223             0.954523718133             0.120811270868
           30
            6
           6.33449800000
          -8.42783284510             -1.46222367168             -1.15638474851
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32501474234             0.964399529664             0.927671112728             0.117412615262
           31
            6
           5.44221800000
          -9.76220842782             0.892963181794             -1.79580925256
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.71579138253             0.828553814292             0.796998977310             0.100873825867
           32
            6
           5.89085100000
          -6.23981493203             -1.55181425799           5.841577667675E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02210521180             0.896856220291             0.862700138525             0.109189429380
           33
            6
           6.37130600000
          -5.80683373257              3.14555133114            -0.583623352258
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35014619595             0.970003386179             0.933061550663             0.118094867201
           34
            1
          0.752645000000
          -9.40613775329              3.31708837316              1.36870056558
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342272783422             0.372203584484           3.816863209047E-02
           35
            1
          0.785440000000
          -5.19177346568              3.13101499192             -2.54199987347
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357186635148             0.388421610982           3.983175386688E-02
           36
            1
          0.749253000000
          -9.40197430899              4.87946884504             -1.55528625154
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340730237758             0.370526147501           3.799661473827E-02
           37
            1
          0.773340000000
          -5.06106111905              4.83492535787             0.295826587964
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351684040061             0.382437829289           3.921813064705E-02
           38
            6
           6.53459900000
          -4.93970272709              1.13310200152              3.67836656560
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46163800356             0.994864029027             0.956975394982             0.121121572425
           39
            1
          0.806908000000
          -6.91584796383              1.21524234312              4.20838972992
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366949421208             0.399038125476           4.092045331180E-02
           40
            1
          0.750585000000
          -3.99169806335              2.83205845080              4.26186330622
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341335977977             0.371184858014           3.806416400511E-02
           41
            1
          0.798370000000
          -4.08407580652            -0.426575028361              4.68254409025
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363066680973             0.394815850427           4.048746859684E-02
           42
            8
           8.59080500000
          -11.6380075138             0.911353050252             -3.12220395552
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.48035316825             0.912135117545              1.07082840597             0.127488308216
           43
            1
          0.751811000000
          -9.39535252015             -3.16708249111             -1.67413697712
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341893513645             0.371791148622           3.812633772970E-02
           44
            6
           5.47986500000
           8.48314871526             0.217305260605            -0.762047311675
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.74149568143             0.834285404877             0.802512284659             0.101571629028
           45
            8
           8.58281100000
           9.88581427090            -0.438395831337             0.935267721610
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.47432300655             0.911286348643              1.06983196823             0.127369676546
           46
            6
           6.10584200000
           9.19160396482              2.50879984449             -2.33910944270
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.16889494075             0.929587656828             0.894185023388             0.113174379027
           47
            1
          0.770406000000
           7.63506444700              3.83437554021             -2.35998751337
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350349774442             0.380986885860           3.906933969440E-02
           48
            1
          0.776486000000
           9.50199504892              1.87408075815             -4.26688600893
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353114714783             0.383993612529           3.937767268420E-02
           49
            8
           8.69627700000
           11.3936595184              3.70015964159             -1.34834405929
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55991449101             0.923333685679              1.08397530124             0.129053522051
           50
            1
          0.595381000000
           12.0671368848              2.63559365531          -1.512914626456E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.270755418646             0.294432225463           3.019335588844E-02
           51
            1
          0.769975000000
           5.68772902782            -0.837698712176             -3.42090500569
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350153772915             0.380773744545           3.904748253674E-02
           52
            6
           5.89936400000
         -0.199732509664              2.68243202572             0.154866257298
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02791764564             0.898152287192             0.863946845712             0.109347221457
           53
            1
          0.779218000000
          -1.01333438090              4.25803547726            -0.867184484721
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354357118897             0.385344661420           3.951621967896E-02
           54
            8
           8.67152200000
         -0.100090659793              3.30471747095              2.81649107708
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.54124090423             0.920705305122              1.08088963497             0.128686155655
           55
            1
          0.617794000000
           1.00233995510              4.73276714888              3.10636653996
            3
          0.549160553236             0.163751308505              2.87196102381
          0.280947952835             0.305516068363           3.132997879970E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             54.9999997616
  Total Molecular number of electrons from atomic numbers:           188.000000000
  Total Molecular number of electrons from charges:                  187.999998000
  Test of Coefficient coherence:                                     187.999998000
 ........................................................................
 
 *********************************************************
 
 Cortisol
 Number of atoms:           56
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            7Cortisol
           56
          196
            1
            6
           6.18536600000
          -2.18530332169             0.377616196421           6.117043025030E-04
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22319166204             0.941694836939             0.905831110824             0.114648390198
            2
            1
          0.830826000000
          -2.30050366357             0.197953521619             -2.04893974949
            3
          0.549160553236             0.163751308505              2.87196102381
          0.377826369084             0.410866232132           4.213339878056E-02
            3
            6
           6.15637000000
         -0.981123245531             -2.13328181084             0.909316681526
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20339401943             0.937280323150             0.901584720410             0.114110937003
            4
            1
          0.819875000000
         -0.851591977644             -2.15045053836              2.95663636892
            3
          0.549160553236             0.163751308505              2.87196102381
          0.372846293150             0.405450662436           4.157804441028E-02
            5
            6
           6.31868000000
          -2.61989192207             -4.36958675825           6.741162827278E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.31421466265             0.961991308561             0.925354606880             0.117119421903
            6
            1
          0.825009000000
          -1.86880086373             -6.12099236337             0.826905920137
            3
          0.549160553236             0.163751308505              2.87196102381
          0.375181030603             0.407989566172           4.183840322108E-02
            7
            1
          0.837263000000
          -2.53440166321             -4.52770296631             -1.98182348539
            3
          0.549160553236             0.163751308505              2.87196102381
          0.380753658719             0.414049505087           4.245983619099E-02
            8
            6
           6.34732200000
          -5.37732339283             -4.09115301932             0.869987893225
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33377060414             0.966351927402             0.929549154895             0.117650313558
            9
            1
          0.816589000000
          -5.50331803853             -4.23849514362              2.91657247721
            3
          0.549160553236             0.163751308505              2.87196102381
          0.371351952038             0.403825645358           4.141140260033E-02
           10
            1
          0.813149000000
          -6.50043252332             -5.62289706450             0.102754228574
            3
          0.549160553236             0.163751308505              2.87196102381
          0.369787577898             0.402124471058           4.123695104031E-02
           11
            6
           5.83519700000
         -0.460216875272              2.69499265642             0.405432962973
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.98410624638             0.888383142957             0.854549751848             0.108157858814
           12
            6
           6.34046600000
           2.25313428015              2.28440641068            -0.562845815013
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32908952269             0.965308131481             0.928545111142             0.117523234681
           13
            1
          0.847933000000
           3.36737133610              3.93181037910          -3.089777580366E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.385605947114             0.419326112580           4.300094030302E-02
           14
            1
          0.794285000000
           2.20087069541              2.24850369559             -2.60861536018
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361208986681             0.392795705946           4.028030736932E-02
           15
            6
           6.05462600000
           3.46057961385            -0.166815561642             0.404966389626
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.13392611528             0.921790245524             0.886684570517             0.112225068679
           16
            6
           6.16702900000
           1.66100432636             -2.36146433423            -0.249288872961
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21067168092             0.938903109137             0.903145703836             0.114308506102
           17
            1
          0.812916000000
           1.39195194312             -2.26416782328             -2.28247322099
            3
          0.549160553236             0.163751308505              2.87196102381
          0.369681618835             0.402009246171           4.122513498988E-02
           18
            6
           5.75492100000
           5.87131741939             -1.07285961570             -1.05843552620
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.92929608092             0.876161474145             0.842793535926             0.106669909003
           19
            6
           6.35392400000
           5.96669604743             -3.93621060606            -0.462762903097
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33827826163             0.967357052938             0.930516000995             0.117772684437
           20
            1
          0.778260000000
           7.28369956812             -4.29495883335              1.05386371212
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353921458890             0.384870904159           3.946763694800E-02
           21
            1
          0.839354000000
           6.66085287427             -4.96029431530             -2.10151721772
            3
          0.549160553236             0.163751308505              2.87196102381
          0.381704561721             0.415083561907           4.256587636889E-02
           22
            6
           6.32591800000
           3.24043182741             -4.73902611032             0.248932281667
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.31915656282             0.963093262306             0.926414593562             0.117253581312
           23
            1
          0.825708000000
           3.14528695847             -5.30323007140              2.21782871848
            3
          0.549160553236             0.163751308505              2.87196102381
          0.375498907790             0.408335240834           4.187385137237E-02
           24
            1
          0.823660000000
           2.60775912534             -6.33767382543            -0.862183135919
            3
          0.549160553236             0.163751308505              2.87196102381
          0.374567559465             0.407322448693           4.176999183897E-02
           25
            1
          0.834427000000
          -1.23429682821              4.24777785562            -0.689819149802
            3
          0.549160553236             0.163751308505              2.87196102381
          0.379463959572             0.412647025344           4.231601507930E-02
           26
            6
           6.50367300000
           4.06526566300          -1.963614274732E-03            3.25233199888
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.44052261195             0.990155681206             0.952446360979             0.120548345858
           27
            1
          0.790304000000
           2.36254582441             0.162330863926              4.35776123096
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359398587421             0.390826992317           4.007842025873E-02
           28
            1
          0.836679000000
           5.20874755143              1.65245407215              3.65166643814
            3
          0.549160553236             0.163751308505              2.87196102381
          0.380488078923             0.413760701078           4.243021999591E-02
           29
            1
          0.819293000000
           5.12066213187             -1.61981453590              3.92105179110
            3
          0.549160553236             0.163751308505              2.87196102381
          0.372581622874             0.405162847482           4.154852964053E-02
           30
            6
           6.04774100000
          -5.00208768423             0.768140922098             0.867570555740
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.12922523346             0.920742034480             0.885676279788             0.112097452275
           31
            6
           6.40850100000
          -8.94967273999              3.23381003857            -0.579327816113
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37554188214             0.975666161746             0.938508663763             0.118784292350
           32
            6
           6.34552900000
          -8.67804768379             -1.49936434626             -1.15213966805
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33254639483             0.966078951018             0.929286574608             0.117617079540
           33
            6
           5.45546500000
          -10.0356353378             0.865928572829             -1.74391038493
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.72483605668             0.830570611925             0.798938966750             0.101119364648
           34
            6
           5.89446500000
          -6.48576635992             -1.58713153596           7.655695719451E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02457274803             0.897406435935             0.863229399628             0.109256416408
           35
            6
           6.34734900000
          -6.06700326983              3.11981798749            -0.499312849332
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33378903897             0.966356038034             0.929553108976             0.117650814014
           36
            1
          0.806149000000
          -9.73275553651              3.40609881359              1.31306136330
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366604258426             0.398662779170           4.088196240074E-02
           37
            1
          0.829400000000
          -5.38429156844              3.13122531842             -2.43776939095
            3
          0.549160553236             0.163751308505              2.87196102381
          0.377177881432             0.410161036041           4.206108252342E-02
           38
            1
          0.797522000000
          -9.60192508201              4.85159274109             -1.65111406745
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362681044557             0.394396491181           4.044446425879E-02
           39
            1
          0.816111000000
          -5.34327242024              4.81530773444             0.392797310150
            3
          0.549160553236             0.163751308505              2.87196102381
          0.371134576794             0.403589261255           4.138716194751E-02
           40
            6
           6.46630800000
          -5.34684041188              1.06663939364              3.76005526269
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.41501085461             0.984467023884             0.946974351812             0.119855769687
           41
            1
          0.841139000000
          -7.33079059489             0.895832919680              4.24844303917
            3
          0.549160553236             0.163751308505              2.87196102381
          0.382516308186             0.415966293338           4.265639847199E-02
           42
            1
          0.797116000000
          -4.66832201246              2.87781400821              4.40034015899
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362496412027             0.394195713052           4.042387491769E-02
           43
            1
          0.835165000000
          -4.33465403952            -0.366664478427              4.81109137782
            3
          0.549160553236             0.163751308505              2.87196102381
          0.379799572397             0.413011986575           4.235344102444E-02
           44
            8
           8.56308800000
          -11.9282953149             0.875686550916             -2.98265222661
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.45944523834             0.909192244433              1.06737353172             0.127076985477
           45
            1
          0.793647000000
          -9.64068733046             -3.20637140619             -1.69507646388
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360918849849             0.392480197457           4.024795269045E-02
           46
            8
           8.75446700000
         -0.489854392814              3.38270079332              2.97906722743
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60380930073             0.929512052257              1.09122858018             0.129917066813
           47
            1
          0.557223000000
          0.581186172650              4.79582579333              3.22976734776
            3
          0.549160553236             0.163751308505              2.87196102381
          0.253402689444             0.275562048452           2.825826210145E-02
           48
            8
           8.78046500000
           5.44813482713            -0.635908857828             -3.66030872200
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.62342052711             0.932272409265              1.09446918416             0.130302879439
           49
            1
          0.551447000000
           6.37857108630             -1.80794790745             -4.64249796196
            3
          0.549160553236             0.163751308505              2.87196102381
          0.250775996120             0.272705658116           2.796534576114E-02
           50
            6
           5.53332600000
           8.29396597887             0.313598327051            -0.312986622749
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.77799732894             0.842424607582             0.810341512067             0.102562551406
           51
            8
           8.55742800000
           9.57647387445            -0.332865217340              1.42989064898
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.45517569679             0.908591289718              1.06666802290             0.126992990575
           52
            6
           6.00933000000
           9.11425199990              2.57746171548             -1.88554440291
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.10299929712             0.914894128247             0.880051086582             0.111385488049
           53
            1
          0.808279000000
           7.52252257164              3.81084939651             -2.24414353082
            3
          0.549160553236             0.163751308505              2.87196102381
          0.367572897065             0.399716122559           4.098998037249E-02
           54
            1
          0.830938000000
           9.74003778458              1.87892733839             -3.71544752484
            3
          0.549160553236             0.163751308505              2.87196102381
          0.377877302196             0.410921619202           4.213907859880E-02
           55
            8
           8.75179700000
           11.0150538615              3.92098054843            -0.681287414909
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60179522371             0.929228563019              1.09089576947             0.129877443776
           56
            1
          0.531582000000
           11.7352426087              2.86291862105             0.579725792406
            3
          0.549160553236             0.163751308505              2.87196102381
          0.241742190219             0.262881871064           2.695793871469E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             55.9999997020
  Total Molecular number of electrons from atomic numbers:           196.000000000
  Total Molecular number of electrons from charges:                  195.999999000
  Test of Coefficient coherence:                                     195.999999000
 ........................................................................
 
 *********************************************************
 
 Cortisone
 Number of atoms:           54
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            8Cortisone
           54
          194
            1
            6
           6.27916400000
          -2.17963716728             0.380001219591          -7.762616415885E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28723426380             0.955975170926             0.919567589236             0.116386976032
            2
            1
          0.748441000000
          -2.25299387351             0.258873563175             -2.13209203935
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340360972699             0.370124591241           3.795543605608E-02
            3
            6
           6.28425800000
         -0.953985268554             -2.15004878261             0.802712514196
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.29071230186             0.956750710078             0.920313592574             0.116481395489
            4
            1
          0.769668000000
         -0.862860602686             -2.20898744647              2.84605432839
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350014161618             0.380621924629           3.903191374926E-02
            5
            6
           6.37623400000
          -2.59785809499             -4.35286362812            -0.128372109966
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35351089394             0.970753652559             0.933783243723             0.118186209778
            6
            1
          0.778569000000
          -1.79601050838             -6.13501753172             0.488512876335
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354061979706             0.385023713129           3.948330716081E-02
            7
            1
          0.785903000000
          -2.62741303151             -4.34996176489             -2.18026928062
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357397188993             0.388650577174           3.985523382976E-02
            8
            6
           6.44079400000
          -5.31204261958             -4.11355761064             0.878567060240
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39759062240             0.980582629320             0.943237891437             0.119382856843
            9
            1
          0.765818000000
          -5.27752488467             -4.27595385908              2.92443600500
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348263335908             0.378717994091           3.883666999749E-02
           10
            1
          0.767855000000
          -6.47319269011             -5.63782911234             0.160587213756
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349189681875             0.379725346430           3.893997169161E-02
           11
            6
           6.46437600000
           2.24038788939              2.36630014304            -0.563865511157
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.41369174006             0.984172885360             0.946691415328             0.119819959245
           12
            1
          0.748830000000
           3.27929196366              4.02780052247           2.081533176420E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340537874310             0.370316962405           3.797516328190E-02
           13
            1
          0.726331000000
           2.18767360499              2.27009192529             -2.60563053798
            3
          0.549160553236             0.163751308505              2.87196102381
          0.330306230767             0.359190590148           3.683417908164E-02
           14
            6
           6.18557000000
           3.41423540678          -7.347197951815E-02           0.464762989083
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22333094742             0.941725895044             0.905860986105             0.114652171425
           15
            6
           6.17573600000
           1.70794436403             -2.31244843257            -0.309970242126
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21661657243             0.940228711688             0.904420821829             0.114469894051
           16
            1
          0.753562000000
           1.53390948219             -2.20041942884             -2.34784432314
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342689798273             0.372657066122           3.821513560226E-02
           17
            6
           5.82893200000
           5.91192328452            -0.896026427621            -0.854710025525
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.97982868289             0.887429324193             0.853632258540             0.108041734374
           18
            6
           6.41265000000
           6.10297930628             -3.73919117600            -0.178098359629
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37837470112             0.976297828794             0.939116274255             0.118861195830
           19
            1
          0.733206000000
           7.25441731906             -3.94211675567              1.49130258622
            3
          0.549160553236             0.163751308505              2.87196102381
          0.333432705248             0.362590466110           3.718282863837E-02
           20
            1
          0.787012000000
           7.00315198169             -4.77556585204             -1.69919587756
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357901517749             0.389199008074           3.991147417280E-02
           21
            6
           6.40126700000
           3.33253083600             -4.65999436797             0.294401545596
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37060271306             0.974564816983             0.937449262871             0.118650207082
           22
            1
          0.777318000000
           3.09476286650             -5.23553403937              2.24271452003
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353493075041             0.384405059336           3.941986561965E-02
           23
            1
          0.776296000000
           2.85563353839             -6.24571257787            -0.902564501597
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353028310398             0.383899652320           3.936803727827E-02
           24
            6
           6.55283500000
           3.76565773333             0.138615180714              3.34602045599
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47408902476             0.997640380021             0.959646010777             0.121459584443
           25
            1
          0.783435000000
           1.97861114018             0.551907514074              4.24860479971
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356274841499             0.387430083519           3.973007497798E-02
           26
            1
          0.770015000000
           5.04666726517              1.66304730913              3.80470892089
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350171963312             0.380793525642           3.904951104325E-02
           27
            1
          0.777087000000
           4.52269424758             -1.57181285018              4.16450972555
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353388025498             0.384290823504           3.940815099454E-02
           28
            6
           6.25177100000
          -4.95085872446             0.760816911084             0.850229485206
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26853110393             0.951804706855             0.915555954093             0.115879235123
           29
            6
           6.52173200000
          -8.96198279303              3.20397863514            -0.389210610224
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45285278259             0.992905084727             0.955091055575             0.120883077106
           30
            6
           6.32928600000
          -8.71877864878             -1.50967469125            -0.933613455479
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32145613725             0.963606025530             0.926907828591             0.117316008625
           31
            6
           5.44168800000
          -10.1020112072             0.839579934397             -1.50000704206
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.71542951363             0.828473124118             0.796921360158             0.100864002092
           32
            6
           5.88983900000
          -6.47024528449             -1.59961336509             0.163611909173
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02141424704             0.896702147731             0.862551933700             0.109170671530
           33
            6
           6.37902000000
          -6.06974034895              3.08408704850            -0.541778960720
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35541309536             0.971177808836             0.934191246333             0.118237849473
           34
            1
          0.754139000000
          -9.57597801035              3.35978654290              1.56227956051
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342952194749             0.372942408439           3.824439680869E-02
           35
            1
          0.789053000000
          -5.54170442048              2.97173622443             -2.52285354770
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358829682755             0.390208338523           4.001497871757E-02
           36
            1
          0.745760000000
          -9.68632062260              4.82407681892             -1.40446117327
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339141761341             0.368798763248           3.781947540712E-02
           37
            1
          0.733091000000
          -5.24411131666              4.77719233920             0.230753117657
            3
          0.549160553236             0.163751308505              2.87196102381
          0.333380407857             0.362533595457           3.717699668215E-02
           38
            6
           6.55456500000
          -5.09641600257              1.13414966561              3.75127295013
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47527021946             0.997903764931             0.959899364875             0.121491650729
           39
            1
          0.790260000000
          -7.04936315204              1.30382362678              4.33774695405
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359378577984             0.390805233111           4.007618890156E-02
           40
            1
          0.746787000000
          -4.08956772818              2.82485198074              4.27820112123
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339608799784             0.369306642901           3.787155731181E-02
           41
            1
          0.805588000000
          -4.28705581029            -0.454706056344              4.75388238016
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366349138108             0.398385349291           4.085351259691E-02
           42
            8
           8.58972800000
          -12.0665476682             0.823595309178             -2.69077214240
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.47954074841             0.912020766269              1.07069415985             0.127472325440
           43
            1
          0.751599000000
          -9.69926486768             -3.21589562517             -1.42175915805
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341797104541             0.371686308811           3.811558664519E-02
           44
            8
           8.69588900000
           5.53003951990            -0.481890142635             -3.52317092907
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55962180865             0.923292489490              1.08392693774             0.129047764097
           45
            1
          0.609654000000
           6.36116538714             -1.75438948245             -4.53365182372
            3
          0.549160553236             0.163751308505              2.87196102381
          0.277246207049             0.301490615224           3.091717772454E-02
           46
            6
           5.51146800000
           8.20450143729             0.579541166177          -2.779106627844E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.76307330935             0.839096822977             0.807140463589             0.102157404078
           47
            8
           8.58219900000
           9.29023859074             0.161642814693              1.95139209396
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.47386135294             0.911221369087              1.06975568353             0.127360594412
           48
            6
           6.07999600000
           9.13705607929              2.64923785490             -1.77242767291
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15124802840             0.925652716720             0.890399942458             0.112695312422
           49
            1
          0.753477000000
           7.60343591415              3.93254756120             -2.18892082415
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342651143679             0.372615031291           3.821082502592E-02
           50
            1
          0.773699000000
           9.72343162848              1.80254593674             -3.53849963040
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351847298874             0.382615364630           3.923633649299E-02
           51
            8
           8.69720000000
           11.1875573094              3.97244553497            -0.628508501884
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.56061074310             0.923431685892              1.08409035153             0.129067219453
           52
            1
          0.597066000000
           11.6125137874              3.15621486592             0.955905230159
            3
          0.549160553236             0.163751308505              2.87196102381
          0.271521689119             0.295265504154           3.027880672526E-02
           53
            6
           5.40135500000
         -0.428218523053              2.61338257193             0.478807054685
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.68789129046             0.822332601817             0.791014694944             0.100116412778
           54
            8
           8.57292700000
          -1.07271675242              4.49491640938              1.62255879598
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.46686714989             0.910236907584              1.06859994539             0.127222997110
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             53.9999997020
  Total Molecular number of electrons from atomic numbers:           194.000000000
  Total Molecular number of electrons from charges:                  193.999998000
  Test of Coefficient coherence:                                     193.999998000
 ........................................................................
 
 *********************************************************
 
 Dehydroepiandrosterone
 Number of atoms:           49
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            9Dehydroepiandrosterone
           49
          158
            1
            6
           6.16790100000
          0.206309700968             0.762876145494             0.563041968571
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21126705768             0.939035867311             0.903273406017             0.114324668993
            2
            1
          0.784952000000
          0.331697744625             0.447964458880              2.59159932252
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356964712305             0.388180281604           3.980700608744E-02
            3
            6
           6.27503400000
          -1.29744277801             -1.52135830012            -0.506562783087
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28441441748             0.955346396545             0.918962761246             0.116310424725
            4
            1
          0.778319000000
          -1.31510547990             -1.45389111390             -2.55260425983
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353948289725             0.384900081276           3.947062899511E-02
            5
            6
           6.41356600000
       -9.519683640065E-03           -3.98185901601             0.343767991432
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37900011982             0.976437285775             0.939250420124             0.118878174280
            6
            1
          0.786222000000
         -0.452894187067             -4.32445858987              2.32373501001
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357542257409             0.388808331418           3.987141116919E-02
            7
            6
           6.34165500000
          -3.96602367915              3.26946123113              1.09207132599
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32990133802             0.965489151514             0.928719237166             0.117545273302
            8
            1
          0.775807000000
          -4.88527351636              5.04764255275             0.656545988431
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352805932795             0.383657828416           3.934323878616E-02
            9
            1
          0.788477000000
          -4.00892934080              3.03653965290              3.12995485564
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358567741039             0.389923490734           3.998576822380E-02
           10
            6
           6.32533200000
          -5.36290988580              1.07095137040            -0.139400739808
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.31875645871             0.963004046377             0.926328775353             0.117242719553
           11
            6
           6.17244900000
          -3.99586188559             -1.40232918441             0.513362017194
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21437230249             0.939728280358             0.903939449044             0.114408968108
           12
            1
          0.780931000000
          -3.84839787396             -1.43957379392              2.56883152586
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355136122648             0.386191786878           3.960309047033E-02
           13
            6
           5.36236500000
          -7.98379826038             0.546896527670             0.896543456652
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.66127002942             0.816396545375             0.785304708661           9.939371654090E-02
           14
            6
           6.51557500000
          -8.47509130159             -2.30842482799             0.654717867510
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.44864895842             0.991967708489             0.954189378592             0.120768954491
           15
            1
          0.749114000000
          -10.0094365546             -2.64719770672            -0.656628191512
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340667026128             0.370457408190           3.798956567814E-02
           16
            1
          0.744013000000
          -9.05103291771             -3.02615466373              2.48423416253
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338347295753             0.367934823858           3.773088038521E-02
           17
            6
           6.41745400000
          -5.92126060960             -3.48219977991            -0.203011184254
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38165473544             0.977029216717             0.939819807830             0.118950240014
           18
            1
          0.784591000000
          -5.90342802134             -3.82596739339             -2.21921898989
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356800543972             0.388001757208           3.978869881617E-02
           19
            1
          0.777273000000
          -5.54674696531             -5.24839891596             0.753485719111
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353472610844             0.384382805603           3.941758354982E-02
           20
            6
           6.24449700000
           2.98329170988             0.823696031573            -0.450919234436
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26356462399             0.950697272268             0.914490695303             0.115744408439
           21
            6
           6.44868400000
           7.42328814669              2.47558677641             0.803657755135
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.40297768958             0.981783847205             0.944393361860             0.119529101349
           22
            6
           6.36006400000
           4.56082268193              2.58810635300              1.29299738659
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34247047868             0.968291841000             0.931415188371             0.117886491949
           23
            1
          0.774640000000
           7.88375578860              3.10910891031             -1.08724761143
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352275227963             0.383080714925           3.928405710868E-02
           24
            1
          0.791019000000
           4.21493158335              2.03872993792              3.24093676219
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359723740767             0.391180579417           4.011467981262E-02
           25
            1
          0.798399000000
           8.38495061605              3.72287943921              2.12347243220
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363079869010             0.394830191722           4.048893926406E-02
           26
            1
          0.782562000000
           3.91410893782              4.51713920906              1.07463425738
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355877836085             0.386998361088           3.968580282335E-02
           27
            6
           6.53852100000
           3.10461948828              1.78218565099             -3.21301511585
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46431583341             0.995461136320             0.957549761902             0.121194268363
           28
            1
          0.787324000000
           4.98179353890              1.55649605412             -3.98583424360
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358043402846             0.389353300627           3.992729652359E-02
           29
            1
          0.801897000000
           2.62420673342              3.76799078904             -3.32935628531
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364670619226             0.396560048611           4.066633215852E-02
           30
            1
          0.794856000000
           1.81671510220             0.722436009338             -4.39913678148
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361468654598             0.393078081099           4.030926429977E-02
           31
            6
           6.40884400000
          -1.19506139237              3.31224519443             0.162084632629
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37577607277             0.975718381991             0.938558895240             0.118790650001
           32
            1
          0.783608000000
         -0.197947096550              4.79683188345              1.15886747051
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356353514966             0.387515636762           3.973884826864E-02
           33
            8
           8.57479400000
          -9.43550541796              2.08294499071              1.75773240773
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.46827549513             0.910435137699              1.06883266359             0.127250703555
           34
            6
           5.88916500000
           8.38414672661            -0.226247255010              1.11024179726
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02095405904             0.896599534188             0.862453228115             0.109158178653
           35
            1
          0.803363000000
           8.06528683549            -0.858807140441              3.03685089077
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365337297276             0.397285025798           4.074067692218E-02
           36
            6
           6.42686600000
           6.99311545799             -1.97033905364            -0.714890522438
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38808098086             0.978462152425             0.941198171280             0.119124695438
           37
            1
          0.763467000000
           7.52659115169             -1.40054962945             -2.60907720921
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347194195326             0.377555360144           3.871744452726E-02
           38
            1
          0.766982000000
           7.64868105658             -3.88840998718            -0.443328394112
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348792676460             0.379293623999           3.889569953699E-02
           39
            8
           8.68662900000
           11.0234937557            -0.428420156816             0.447580088614
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55263665763             0.922309302096              1.08277269538             0.128910344875
           40
            1
          0.629885000000
           12.0509383426             0.579128638994              1.57218852770
            3
          0.549160553236             0.163751308505              2.87196102381
          0.286446455083             0.311495399309           3.194314560557E-02
           41
            1
          0.782461000000
          -1.17979259535              3.80440524192             -1.81947296831
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355831905333             0.386948413819           3.968068084441E-02
           42
            6
           6.53948500000
          -5.72758712837              1.49674820960             -3.01164402478
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46497402514             0.995607901091             0.957690937249             0.121212136513
           43
            1
          0.778586000000
          -6.77342593011              3.23625628886             -3.29438841767
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354069710625             0.385032120095           3.948416927608E-02
           44
            1
          0.791639000000
          -6.78988846703          -2.464712915124E-02           -3.87532155601
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360005691920             0.391487186413           4.014612166356E-02
           45
            1
          0.782689000000
          -3.94111482295              1.65154227936             -3.98756806720
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355935590596             0.387061166069           3.969224333153E-02
           46
            1
          0.781915000000
         -0.766899372123             -5.56693925441            -0.716902135753
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355583606414             0.386678401852           3.965299173053E-02
           47
            6
           5.94765800000
           4.15144378212             -1.82325752255            -0.349155789198
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.06089141277             0.905504836816             0.871019379118             0.110242371292
           48
            6
           6.21263800000
           2.81695689453             -3.89563006326           1.669742986248E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24181220656             0.945846879290             0.909825025825             0.115153888320
           49
            1
          0.785830000000
           3.77511732369             -5.68710126085           9.577924995033E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357363991519             0.388614476673           3.985153180537E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             48.9999998808
  Total Molecular number of electrons from atomic numbers:           158.000000000
  Total Molecular number of electrons from charges:                  157.999997000
  Test of Coefficient coherence:                                     157.999997000
 ........................................................................
 
 *********************************************************
 
 11-Deoxycorticosterone
 Number of atoms:           54
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           1011-Deoxycorticosterone
           54
          180
            1
            6
           6.16444800000
          -1.95474314505             0.559806190761            -0.154887611202
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20890944766             0.938510163210             0.902767722954             0.114260666169
            2
            1
          0.781852000000
          -2.12373888357             0.563589989108             -2.20503073820
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355554956539             0.386647246625           3.964979683277E-02
            3
            6
           6.27940900000
         -0.741460069838             -2.01715247966             0.545982845154
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28740154282             0.956012471101             0.919603468863             0.116391517211
            4
            1
          0.782835000000
         -0.566479380144             -2.18372010925              2.57944687263
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356001985544             0.387133367072           3.969964738030E-02
            5
            6
           6.37808300000
          -2.42633239132             -4.17493666664            -0.420030718290
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35477333845             0.971035154697             0.934054025068             0.118220481779
            6
            1
          0.779140000000
          -1.61511119689             -5.98813782336           8.114275525099E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354321647623             0.385306088282           3.951226409127E-02
            7
            1
          0.787967000000
          -2.54263104195             -4.08007809119             -2.46681032200
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358335813477             0.389671281753           3.995990476577E-02
            8
            6
           6.44185500000
          -5.09614785045             -3.96822029664             0.707395491222
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39831504297             0.980744161915             0.943393272187             0.119402522929
            9
            1
          0.769537000000
          -4.97625928737             -4.20793581774              2.74301909756
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349954588068             0.380557141538           3.902527039043E-02
           10
            1
          0.769668000000
          -6.29734782872             -5.45827282911          -1.701603766416E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350014161618             0.380621924629           3.903191374926E-02
           11
            6
           6.40538200000
         -0.201241833811              2.78653211714             0.576831110137
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37341231781             0.975191307680             0.938051894150             0.118726480358
           12
            6
           6.36783100000
           2.47181620614              2.52847453765            -0.580701835880
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34777356497             0.969474332674             0.932552645756             0.118030456598
           13
            1
          0.788300000000
           3.61854199820              4.11302338510           3.646490856601E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358487248532             0.389835959382           3.997679208248E-02
           14
            1
          0.796793000000
           2.32486374334              2.61733550076             -2.62727697124
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362349524572             0.394035980697           4.040749472761E-02
           15
            6
           6.15389900000
           3.67703071830           4.454273127679E-03           0.183246162195
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20170689104             0.936904124241             0.901222848748             0.114065135967
           16
            6
           6.16237000000
           1.88482574012             -2.14105047438            -0.669195625226
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20749064847             0.938193796827             0.902463405142             0.114222149555
           17
            1
          0.786070000000
           1.61013365864             -1.88393605712             -2.69350033981
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357473133900             0.388733163252           3.986370284444E-02
           18
            6
           6.36275900000
           6.10450639385            -0.759692335148             -1.33106591663
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34431054789             0.968702142926             0.931809864263             0.117936444920
           19
            6
           6.38999400000
           6.20929774704             -3.69177020307             -1.05388657780
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36290582987             0.972848552191             0.935798360708             0.118441257231
           20
            1
          0.745253000000
           7.55692767888             -4.18386807858             0.395285512360
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338911198060             0.368548037850           3.779376408708E-02
           21
            1
          0.779218000000
           6.81155776597             -4.55047454242             -2.80912643695
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354357118897             0.385344661420           3.951621967896E-02
           22
            6
           6.40464300000
           3.47875102998             -4.55329779304            -0.327136324033
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37290774967             0.975078798172             0.937943669481             0.118712782678
           23
            1
          0.784653000000
           3.41383497385             -5.19131312843              1.61634991228
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356828739087             0.388032417908           3.979184300126E-02
           24
            1
          0.782953000000
           2.83387107597             -6.08031752325             -1.52288784433
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356055647216             0.387191721306           3.970563147451E-02
           25
            1
          0.777093000000
          -1.01007006822              4.54826753143          -7.739807423202E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353390754058             0.384293790668           3.940845527052E-02
           26
            6
           6.55873700000
           4.24098466864          -5.679533664154E-02            3.04341145248
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47811874219             0.998538933628             0.960510343658             0.121568980523
           27
            1
          0.793197000000
           2.52368559405          -5.376175951208E-02            4.14647701530
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360714207883             0.392257660121           4.022513199220E-02
           28
            1
          0.791182000000
           5.33073994646              1.59266446468              3.58239588641
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359797866635             0.391261187385           4.012294597666E-02
           29
            1
          0.767727000000
           5.33777180583             -1.69948991893              3.55988112407
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349131472604             0.379662046922           3.893348047077E-02
           30
            6
           6.26438100000
          -4.71179421396             0.894409389093             0.881660730656
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27714085262             0.953724524032             0.917402656505             0.116112966838
           31
            6
           6.51873500000
          -8.76337561519              3.39291343948            -0.121399021068
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45080651639             0.992448804625             0.954652152551             0.120827526436
           32
            6
           6.33030700000
          -8.53583937808             -1.28214393435            -0.913234650419
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32215324696             0.963761468301             0.927057351443             0.117334933294
           33
            6
           5.44165400000
          -9.92326637232              1.08981593802             -1.33997314008
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.71540629940             0.828467947767             0.796916380945             0.100863371887
           34
            6
           5.88945900000
          -6.26604848615             -1.42472130354             0.136013028028
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02115479386             0.896644294398             0.862496283667             0.109163628068
           35
            6
           6.36507300000
          -5.87357904346              3.28807881157            -0.343631553215
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34589048115             0.969054439274             0.932148743674             0.117979335895
           36
            1
          0.755818000000
          -9.33430492209              3.43257236291              1.84899634640
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343715736663             0.373772719964           3.832954336953E-02
           37
            1
          0.777347000000
          -5.37814126624              3.31435866397             -2.33416667541
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353506263078             0.384419400631           3.942133628687E-02
           38
            1
          0.746483000000
          -9.51400274580              5.06476101356             -1.02764886629
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339470552767             0.369156306568           3.785614066232E-02
           39
            1
          0.776928000000
          -5.07005583681              4.95830764637             0.518101449974
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353315718670             0.384212193645           3.940008768116E-02
           40
            6
           6.53846700000
          -4.77522872492              1.14202320894              3.79717326056
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46427896375             0.995452915057             0.957541853739             0.121193267450
           41
            1
          0.784578000000
          -6.71043815037              1.18725247767              4.46124697247
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356794632093             0.387995328352           3.978803955155E-02
           42
            1
          0.791498000000
          -3.85835200561              2.86994140974              4.39599473408
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359941570771             0.391417458047           4.013897117810E-02
           43
            1
          0.792401000000
          -3.83827555670            -0.428838164205              4.71003336729
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360352218983             0.391864016301           4.018476471261E-02
           44
            8
           8.58926500000
          -11.9070200238              1.14716496438             -2.49673110947
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.47919149086             0.911971606899              1.07063644774             0.127465454479
           45
            1
          0.750397000000
          -9.52661969033             -2.96334432926             -1.46266737934
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341250483112             0.371091886861           3.805463002451E-02
           46
            6
           5.47984200000
           8.47690524957             0.493291804387            -0.404390779090
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.74147997769             0.834281903228             0.802508916368             0.101571202713
           47
            8
           8.58511600000
           9.78613216987            -0.346935172188              1.28718799096
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.47606175095             0.911531083734              1.07011928234             0.127403882951
           48
            6
           6.10617400000
           9.26548866049              2.93406378096             -1.69082930472
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.16912162089             0.929638202371             0.894233643943             0.113180532788
           49
            1
          0.765958000000
           7.71482354488              4.26639052277             -1.63616198851
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348327002298             0.378787227929           3.884376977028E-02
           50
            1
          0.776897000000
           9.65914163857              2.50930345647             -3.66005644358
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353301621112             0.384196863295           3.939851558861E-02
           51
            8
           8.69623600000
           11.4294337321              3.98817863766            -0.484255512655
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55988356323             0.923329332474              1.08397019066             0.129052913607
           52
            1
          0.595854000000
           12.0278749928              2.78688795255             0.765439558797
            3
          0.549160553236             0.163751308505              2.87196102381
          0.270970520090             0.294666136929           3.021734297795E-02
           53
            1
          0.780690000000
       -4.111193374453E-02            2.90861106162              2.61081311151
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355026525506             0.386072605772           3.959086871860E-02
           54
            1
          0.767592000000
           5.80216308581            -0.238849081737             -3.28988841317
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349070080014             0.379595285721           3.892663426129E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             53.9999998212
  Total Molecular number of electrons from atomic numbers:           180.000000000
  Total Molecular number of electrons from charges:                  179.999998000
  Test of Coefficient coherence:                                     179.999998000
 ........................................................................
 
 *********************************************************
 
 11-Deoxycortisol
 Number of atoms:           55
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           1111-Deoxycortisol
           55
          188
            1
            6
           6.16336700000
          -2.19805783827             0.570272060203          -5.802970565728E-03
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20817137167             0.938345585703             0.902609413255             0.114240629374
            2
            1
          0.778597000000
          -2.28117838074             0.530642049579             -2.06029246734
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354074712984             0.385037559897           3.948472711537E-02
            3
            6
           6.28332300000
          -1.00493738347             -1.98752119821             0.796181810152
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.29007391050             0.956608360430             0.920176664203             0.116464064866
            4
            1
          0.785789000000
         -0.902393670367             -2.11024019288              2.83826431094
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357345346362             0.388594201049           3.984945258620E-02
            5
            6
           6.37776200000
          -2.64489564252             -4.17253255723            -0.185870046730
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35455416880             0.970986283855             0.934007015435             0.118214531908
            6
            1
          0.782683000000
          -1.84708602240             -5.97228075465             0.383498157533
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355932862036             0.387058198905           3.969193905555E-02
            7
            1
          0.787558000000
          -2.68349291789             -4.12008642496             -2.23702436610
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358149816668             0.389469020042           3.993916328669E-02
            8
            6
           6.44195500000
          -5.35601843306             -3.95324932044             0.834918169356
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39838332012             0.980759386476             0.943407916933             0.119404376472
            9
            1
          0.770138000000
          -5.31250579142             -4.14447825213              2.87874998950
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350227898782             0.380854352513           3.905574870077E-02
           10
            1
          0.770569000000
          -6.52362683113             -5.46511949534             0.100646239234
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350423900310             0.381067493828           3.907760585844E-02
           11
            6
           6.40844200000
         -0.482519421390              2.81973611454             0.750265626027
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37550159862             0.975657179255             0.938500023363             0.118783198760
           12
            6
           6.36862900000
           2.23603736222              2.56175620279            -0.297844815320
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34831841663             0.969595824673             0.932669510825             0.118045247867
           13
            1
          0.795316000000
           3.35580999250              4.14774143096             0.368490142705
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361677844163             0.393305563709           4.033259212466E-02
           14
            1
          0.751645000000
           2.20076940609              2.61873975614             -2.33922112551
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341818023497             0.371709057072           3.811791942768E-02
           15
            6
           6.16705000000
           3.40643575174           5.002614917785E-02           0.540778917727
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21068601912             0.938906306295             0.903148779233             0.114308895346
           16
            6
           6.17150700000
           1.65532210928             -2.11876417990            -0.334321251215
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21372913173             0.939584864991             0.903801495541             0.114391507737
           17
            1
          0.756479000000
           1.46402533643             -1.88393057692             -2.36094201397
            3
          0.549160553236             0.163751308505              2.87196102381
          0.344016332973             0.374099602584           3.836306443963E-02
           18
            6
           5.83249200000
           5.86294290970            -0.725496231604            -0.899969529869
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.98225934945             0.887971318574             0.854153611481             0.108107720488
           19
            6
           6.41300400000
           6.02101036282             -3.61602866264            -0.436391398981
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37861640223             0.976351723741             0.939168116654             0.118867757370
           20
            1
          0.737977000000
           7.25360738250             -3.97108512124              1.14728968630
            3
          0.549160553236             0.163751308505              2.87196102381
          0.335602364848             0.364949856396           3.742477875257E-02
           21
            1
          0.791620000000
           6.81471455323             -4.55368121845             -2.07686536426
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359997051482             0.391477790392           4.014515812297E-02
           22
            6
           6.40175600000
           3.25723829446             -4.51678696413             0.106412171170
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37093658833             0.974639265088             0.937520875677             0.118659270905
           23
            1
          0.781299000000
           3.08464243896             -5.16793835179              2.03821290888
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355303474300             0.386373772966           3.962175273024E-02
           24
            1
          0.781351000000
           2.71191590854             -6.04577200937             -1.13515991312
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355327121816             0.386399488391           3.962438978871E-02
           25
            1
          0.777463000000
          -1.27285630906              4.56219878039           2.531136783622E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353559015230             0.384476765811           3.942721895576E-02
           26
            6
           6.55901900000
           3.88810215082           3.113909381240E-02            3.41441738740
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47831128375             0.998581866891             0.960551641841             0.121574207513
           27
            1
          0.790161000000
           2.12797527129             0.143769219375              4.44017841742
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359333556752             0.390756274897           4.007116834795E-02
           28
            1
          0.784328000000
           5.03091923364              1.63924469852              3.95695998639
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356680942112             0.387871696499           3.977536138585E-02
           29
            1
          0.776263000000
           4.87538042286             -1.64746614040              4.02558462977
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353013303320             0.383883332916           3.936636376040E-02
           30
            6
           6.26495600000
          -4.99613221278             0.913923077596             0.911323759499
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27753344624             0.953812065260             0.917486863792             0.116123624708
           31
            6
           6.51891600000
          -9.01381873279              3.36989846667            -0.310668117933
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45093009803             0.992476361081             0.954678659541             0.120830881348
           32
            6
           6.33064100000
          -8.73901572439             -1.32155568162            -0.980896856357
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32238129264             0.963812318335             0.927106264893             0.117341124126
           33
            6
           5.44143200000
          -10.1175838722              1.03314891378             -1.51712077856
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.71525472412             0.828434149241             0.796883869610             0.100859257023
           34
            6
           5.88869500000
          -6.51149308953             -1.42878912770             0.159382891384
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02063315643             0.896527978750             0.862384397811             0.109149467003
           35
            6
           6.36492300000
          -6.11709272482              3.27241732949            -0.415886171251
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34578806543             0.969031602433             0.932126776556             0.117976555581
           36
            1
          0.756398000000
          -9.66246906809              3.45488379074              1.63415604438
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343979497419             0.374059545864           3.835895671395E-02
           37
            1
          0.776161000000
          -5.54252607334              3.25351515632             -2.38497573806
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352966917808             0.383832891120           3.936119106879E-02
           38
            1
          0.746762000000
          -9.73361007060              5.01607486908             -1.28634895262
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339597430786             0.369294279716           3.787028949524E-02
           39
            1
          0.776492000000
          -5.35378213133              4.96594591881             0.436541443224
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353117443343             0.383996579693           3.937797696018E-02
           40
            6
           6.53815700000
          -5.17870053026              1.22858588730              3.81541913190
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46406730458             0.995405718917             0.957496455028             0.121187521468
           41
            1
          0.785634000000
          -7.13929426698              1.27587722502              4.40056012310
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357274858573             0.388517549300           3.984159212347E-02
           42
            1
          0.790952000000
          -4.29639974942              2.97590307024              4.40935585271
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359693271852             0.391147446080           4.011128206422E-02
           43
            1
          0.793467000000
          -4.26935531388            -0.314274093065              4.80136023384
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360836993062             0.392391182523           4.023882441115E-02
           44
            8
           8.59012400000
          -12.0560850113              1.05339468213             -2.74975124639
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.47983946546             0.912062811863              1.07074352054             0.127478202115
           45
            1
          0.751334000000
          -9.70122489147             -3.01972600489             -1.52911543633
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341676593161             0.371555259046           3.810214778955E-02
           46
            8
           8.69393300000
           5.45224139067            -0.117952538810             -3.52872747936
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55814632751             0.923084809734              1.08368312585             0.129018736883
           47
            1
          0.613152000000
           6.21770494899             -1.35379932027             -4.63189470944
            3
          0.549160553236             0.163751308505              2.87196102381
          0.278836957265             0.303220472113           3.109457061900E-02
           48
            6
           5.50888400000
           8.19473155393             0.651033468750          -1.969264555438E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.76130902778             0.838703420314             0.806762043365             0.102109508538
           49
            8
           8.58672100000
           9.34181885057           6.234602878779E-02            1.88105460294
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.47727246017             0.911701495805              1.07031934271             0.127427701293
           50
            6
           6.08320100000
           9.09785352469              2.85287359359             -1.61333731111
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15343631108             0.926140663909             0.890869306553             0.112754718460
           51
            1
          0.752787000000
           7.56040779826              4.16399194063             -1.90444052896
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342337359331             0.372273807377           3.817583328859E-02
           52
            1
          0.774758000000
           9.65445795271              2.14362749371             -3.44856681471
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352328889634             0.383139069160           3.929004120289E-02
           53
            8
           8.69962400000
           11.1656869436              4.08664715667            -0.398445323185
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.56243925348             0.923689055897              1.08439249878             0.129103191828
           54
            1
          0.598438000000
           11.6483615115              3.11089318959              1.07562485174
            3
          0.549160553236             0.163751308505              2.87196102381
          0.272145619735             0.295943995764           3.034838449861E-02
           55
            1
          0.785914000000
         -0.413305372469              2.98589707510              2.78654024296
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357402191352             0.388656016975           3.985579166905E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             54.9999997616
  Total Molecular number of electrons from atomic numbers:           188.000000000
  Total Molecular number of electrons from charges:                  187.999998000
  Test of Coefficient coherence:                                     187.999998000
 ........................................................................
 
 *********************************************************
 
 Dihydrotestosterone
 Number of atoms:           51
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           12Dihydrotestosterone
           51
          160
            1
            6
           6.16337100000
          0.471094516008             0.774802962098             0.497790108131
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20817410275             0.938346194685             0.902609999044             0.114240703516
            2
            1
          0.794613000000
          0.589476778508             0.531097284570              2.53876333977
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361358147936             0.392957910938           4.029694112272E-02
            3
            6
           6.26312800000
          -1.07433416889             -1.51994913145            -0.510739266495
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27628533992             0.953533760280             0.917219157843             0.116089741950
            4
            1
          0.782641000000
          -1.25404257506             -1.39120058807             -2.54609623249
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355913762119             0.387037428754           3.968980912372E-02
            5
            6
           6.38094300000
          0.258319117570             -4.01918658449             0.151465128464
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35672606496             0.971470577149             0.934472864790             0.118273493096
            6
            1
          0.787271000000
         -0.777715596764             -5.59300953621            -0.656275379670
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358019300570             0.389327090674           3.992460875246E-02
            7
            1
          0.800814000000
          0.247366076768             -4.25523811588              2.19268137886
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364178114228             0.396024475423           4.061141034472E-02
            8
            6
           6.38862200000
           3.00693426070             -4.05975049770            -0.783250226239
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36196906736             0.972639671210             0.935597434799             0.118415826628
            9
            1
          0.794072000000
           3.06202846600             -4.02650246969             -2.83227028908
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361112122817             0.392690371607           4.026950557214E-02
           10
            1
          0.788702000000
           3.91675342036             -5.79609782128            -0.176598484112
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358670062022             0.390034759402           3.999717857293E-02
           11
            6
           6.40907300000
         -0.939895849528              3.29970327201           1.721049046838E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37593242744             0.975753246237             0.938592431708             0.118794894613
           12
            6
           6.35153000000
          -3.66653555811              3.28393823295              1.07613432187
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33664370664             0.966992576941             0.930165405787             0.117728310628
           13
            1
          0.778748000000
          -4.61365148372              5.04078549303             0.609415466386
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354143381733             0.385112233536           3.949238472745E-02
           14
            1
          0.805090000000
          -3.58291726181              3.14423513699              3.12434236945
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366122667666             0.398139074640           4.082825769083E-02
           15
            6
           6.21974000000
          -5.15379375276              1.03142737340           3.536282036948E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24666124980             0.946928127632             0.910865095653             0.115285526912
           16
            6
           6.17653200000
          -3.70934956805             -1.41080063705             0.678955304067
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21716005855             0.940349899195             0.904537394004             0.114484648250
           17
            1
          0.791370000000
          -3.43578300737             -1.40199092346              2.72063151377
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359883361501             0.391354158539           4.013247995727E-02
           18
            6
           5.82470000000
          -7.66735249421             0.501520616205              1.38388715952
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.97693919388             0.886785020760             0.853012492909             0.107963292453
           19
            6
           6.45785400000
          -8.24880908665             -2.31024671282             0.739544076658
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.40923870430             0.983179939474             0.945736285025             0.119699071201
           20
            1
          0.770742000000
          -9.50487971564             -2.35200909025            -0.872084355237
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350502573777             0.381153047071           3.908637914910E-02
           21
            1
          0.792577000000
          -9.16532203371             -3.26693051008              2.29948226667
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360432256730             0.391951053126           4.019369014126E-02
           22
            6
           6.40478000000
          -5.63202500794             -3.53857011717           9.669935753417E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37300128936             0.975099655821             0.937963732782             0.118715322032
           23
            1
          0.787369000000
          -5.54820866836             -4.07246816463             -1.87645954522
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358063867042             0.389375554361           3.992957859342E-02
           24
            1
          0.787247000000
          -5.28647217031             -5.20898395615              1.22293919707
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358008386332             0.389315222016           3.992339164856E-02
           25
            1
          0.786461000000
        8.134986921934E-02            4.83451831090             0.906392330559
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357650945031             0.388926523470           3.988353149560E-02
           26
            1
          0.786541000000
         -0.997773810189              3.69231349929             -1.98754576465
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357687325825             0.388966085663           3.988758850862E-02
           27
            6
           6.53945800000
          -5.68648029689              1.36523764271             -2.80604429387
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46495559031             0.995603790459             0.957686983167             0.121211636057
           28
            1
          0.808462000000
          -3.97168454232              1.66661889124             -3.87373796563
            3
          0.549160553236             0.163751308505              2.87196102381
          0.367656118131             0.399806621075           4.099926078978E-02
           29
            1
          0.761341000000
          -6.91213691993              2.98013775721             -3.05137362396
            3
          0.549160553236             0.163751308505              2.87196102381
          0.346227375726             0.376503994864           3.860962940615E-02
           30
            1
          0.800144000000
          -6.63932624964            -0.264351689844             -3.59164515026
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363873425079             0.395693142057           4.057743286064E-02
           31
            6
           6.18600100000
           3.25804161698             0.772438347968            -0.491218774978
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22362522194             0.941791512903             0.905924104958             0.114660160193
           32
            6
           6.52359300000
           7.64839873152              2.77816724505             0.301096466829
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45412342036             0.993188413812             0.955363594289             0.120917571532
           33
            6
           5.43633900000
           8.72781909791             0.197514727244             0.876967029246
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.71177736884             0.827658762335             0.796138012720             0.100764856101
           34
            6
           6.35786100000
           4.77973912291              2.87938852791             0.860587451295
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34096633305             0.967956443915             0.931092564627             0.117845658406
           35
            1
          0.765454000000
           7.98213397870              3.19427697089             -1.67928799222
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348097803296             0.378537986113           3.881821058823E-02
           36
            1
          0.785676000000
           4.50083106275              2.69581336442              2.88594190866
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357293958490             0.388538319451           3.984372205530E-02
           37
            1
          0.748946000000
           8.64604082781              4.16694614927              1.42181584983
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340590626461             0.370374327585           3.798104595079E-02
           38
            1
          0.776736000000
           4.08429406987              4.72050963022             0.306901138148
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353228404765             0.384117244382           3.939035084990E-02
           39
            6
           6.55560000000
           3.35021904919              1.20832122169             -3.37524620224
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47597688797             0.998061339141             0.960050937991             0.121510834894
           40
            1
          0.799216000000
           5.24620777867              1.00300173714             -4.11104824350
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363451407869             0.395234220618           4.053037150957E-02
           41
            1
          0.793245000000
           2.72493517574              3.10521796450             -3.82298880729
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360736036359             0.392281397437           4.022756620001E-02
           42
            1
          0.790849000000
           2.15275543715            -0.103033530075             -4.38424252816
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359646431580             0.391096509757           4.010605865995E-02
           43
            8
           8.56262800000
           10.5671614012            -0.120288051159              2.20623165906
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.45909824380             0.909143403590              1.06731619355             0.127070159036
           44
            1
          0.803692000000
          -7.37662193032             0.697096106639              3.40679857913
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365486913291             0.397447725317           4.075736138824E-02
           45
            8
           8.68906200000
          -9.57045396334              2.24429036253             0.539166414541
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55447195703             0.922567627682              1.08307596446             0.128946450811
           46
            1
          0.626467000000
          -11.1611043581              1.92897332969              1.37741938335
            3
          0.549160553236             0.163751308505              2.87196102381
          0.284892085661             0.309805104612           3.176980972413E-02
           47
            6
           6.21465000000
           4.45988542489             -1.79175012114             0.291502327985
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24318594283             0.946153197463             0.910119678105             0.115191181596
           48
            1
          0.777122000000
           4.30984552777             -1.89504896874              2.34046891158
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353403942095             0.384308131963           3.940992593774E-02
           49
            6
           6.50281200000
           7.30322308320             -1.95008931686            -0.353287486099
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.43993474569             0.990024597733             0.952320269720             0.120532386857
           50
            1
          0.769397000000
           7.57322902217             -1.86598309331             -2.38401802493
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349890921678             0.380487907701           3.901817061764E-02
           51
            1
          0.750717000000
           8.08267174767             -3.71433693288             0.327791869979
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341396006287             0.371250135633           3.807085807660E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             50.9999998808
  Total Molecular number of electrons from atomic numbers:           160.000000000
  Total Molecular number of electrons from charges:                  159.999999000
  Test of Coefficient coherence:                                     159.999999000
 ........................................................................
 
 *********************************************************
 
 Estradiol
 Number of atoms:           44
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           13Estradiol
           44
          148
            1
            6
           6.24195800000
         -0.679017476052             0.786557246719             -1.15905946667
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26183106713             0.950310720657             0.914118865214             0.115697346994
            2
            1
          0.772957000000
         -0.456530586786             0.613097030557             -3.19761139240
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351509867010             0.382248425290           3.919870769719E-02
            3
            6
           6.25867700000
          0.724389041147             -1.50129073293           1.842426147085E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27324632395             0.952856115057             0.916567320220             0.116007240771
            4
            1
          0.779827000000
          0.563077117474             -1.40637433186              2.06095198171
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354634067691             0.385645828614           3.954710369061E-02
            5
            6
           6.38627700000
         -0.571465422165             -3.92978723845            -0.892743595634
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36036796818             0.972282655248             0.935254015516             0.118372361055
            6
            1
          0.785068000000
          0.498795064411             -5.58173996630            -0.323596489312
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357017464456             0.388237646784           3.981288875632E-02
            7
            1
          0.790765000000
         -0.666315682820             -3.91725306392             -2.94266392394
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359608231746             0.391054969454           4.010179879627E-02
            8
            6
           6.42160500000
          -3.23897881710             -4.08331273516             0.237143981978
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38448891996             0.977661188256             0.940427711217             0.119027180564
            9
            1
          0.770457000000
          -3.08493081115             -4.55650900441              2.22968958365
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350372967198             0.381012106758           3.907192604020E-02
           10
            1
          0.774971000000
          -4.31140455171             -5.57841518240            -0.665340017292
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352425753498             0.383244403499           3.930084300007E-02
           11
            6
           6.35294500000
           3.43102883473              3.37143689259            -0.954450708065
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33760982832             0.967208004483             0.930372628936             0.117754538255
           12
            1
          0.780856000000
           4.26000154818              5.11765198734            -0.271574411545
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355102015654             0.386154697322           3.959928702062E-02
           13
            1
          0.798463000000
           3.68112726630              3.32455449157             -2.99304231804
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363108973646             0.394861841476           4.049218487448E-02
           14
            6
           6.22586800000
           4.77875098519              1.09078045417             0.208456996608
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25084527359             0.947861088747             0.911762525659             0.115399111999
           15
            6
           6.18515000000
           3.50120418726             -1.34212553798            -0.747987939293
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22304418339             0.941661951886             0.905799478174             0.114644386546
           16
            1
          0.787141000000
           3.55463940212             -1.25235618359             -2.80549022621
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357960181780             0.389262802111           3.991801610630E-02
           17
            6
           6.44933600000
           8.00495053029             -2.19478785642            -0.158987749679
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.40342285661             0.981883111344             0.944488845600             0.119541186447
           18
            1
          0.795954000000
           9.03826460612             -2.35856927402              1.60220814784
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361967980995             0.393621072198           4.036494680353E-02
           19
            1
          0.774367000000
           9.14606988329             -3.04860668717             -1.62388519466
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352151078503             0.382945708941           3.927021255174E-02
           20
            6
           6.41008300000
           5.34361294886             -3.46680153666           4.944052309399E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37662202666             0.975907014306             0.938740343637             0.118813615393
           21
            1
          0.789531000000
           4.96851613513             -4.06584977730              1.97010113713
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359047057999             0.390444722627           4.003921937038E-02
           22
            1
          0.784571000000
           5.19456232329             -5.10301228011             -1.16672608501
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356791448774             0.387991866660           3.978768456291E-02
           23
            6
           6.56293200000
           4.83441210830              1.31802964190              3.11000029406
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.48098296866             0.999177603973             0.961124690733             0.121646736633
           24
            1
          0.783606000000
           2.96231801908              1.47583480105              3.90790307767
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356352605446             0.387514647707           3.973874684331E-02
           25
            1
          0.792987000000
           5.87270844669              3.00949389455              3.61888044813
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360618708299             0.392153809365           4.021448233301E-02
           26
            1
          0.802716000000
           5.74844856945            -0.291155941211              3.98704593591
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365043067605             0.396965066562           4.070786582936E-02
           27
            6
           6.03274700000
          -3.51649414920             0.674638602991            -0.575496774617
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.11898775749             0.918459263762             0.883480446643             0.111819532106
           28
            6
           6.23900500000
          -7.27498887618             -1.67729565411             0.469122964884
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25981484287             0.949861139362             0.913686405879             0.115642611882
           29
            6
           6.02764000000
          -4.69932353422             -1.61227963147           1.448153716828E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.11550084340             0.917681745417             0.882732539489             0.111724871688
           30
            1
          0.746355000000
          -8.19679967005             -3.42042369248             0.926978627534
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339412343496             0.369093007059           3.784964944148E-02
           31
            6
           6.39670200000
          0.565306994141              3.31624782304            -0.361316364907
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36748586113             0.973869815761             0.936780730238             0.118565592865
           32
            1
          0.785213000000
          0.236619016098              3.62378674371              1.63563532188
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357083404645             0.388309353259           3.982024209243E-02
           33
            1
          0.790729000000
         -0.310958757790              4.86954740566             -1.36597917119
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359591860389             0.391037166467           4.009997314041E-02
           34
            6
           5.62132500000
          -8.72744247552             0.481363476002             0.343278930346
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83808053874             0.855822069261             0.823228741687             0.104193650308
           35
            6
           6.28315200000
          -7.58708128059              2.74788551992            -0.255506260436
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28995715657             0.956582326430             0.920151621688             0.116460895309
           36
            1
          0.771843000000
          -8.68059503442              4.45170121061            -0.373588623422
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351003264454             0.381697521752           3.914221379084E-02
           37
            6
           6.22235700000
          -5.01738841762              2.82246809141            -0.709442253440
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24844806283             0.947326554401             0.911248348643             0.115334034120
           38
            1
          0.755778000000
          -4.18794176089              4.60491546945             -1.18035478884
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343697546266             0.373752938868           3.832751486301E-02
           39
            8
           8.74981700000
          -11.2741785692             0.245043792501             0.825708400778
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60030163850             0.929018335045              1.09064896603             0.129848060400
           40
            1
          0.609130000000
          -12.1659113504              1.82823751744             0.693941398074
            3
          0.549160553236             0.163751308505              2.87196102381
          0.277007912848             0.301231482860           3.089060428923E-02
           41
            6
           5.82485000000
           7.49419255551             0.650790072043            -0.745265222088
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.97704160960             0.886807857602             0.853034460028             0.107966072767
           42
            1
          0.767855000000
           7.53611555965             0.955274817569             -2.76449507753
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349189681875             0.379725346430           3.893997169161E-02
           43
            8
           8.69016700000
           9.35967562732              2.35185847909             0.244166014779
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55530549827             0.922684951880              1.08321370072             0.128962849109
           44
            1
          0.626268000000
           9.74069030696              1.95343602159              1.98313854570
            3
          0.549160553236             0.163751308505              2.87196102381
          0.284801588436             0.309706693657           3.175971790424E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             43.9999998808
  Total Molecular number of electrons from atomic numbers:           148.000000000
  Total Molecular number of electrons from charges:                  148.000001000
  Test of Coefficient coherence:                                     148.000001000
 ........................................................................
 
 *********************************************************
 
 Estriol
 Number of atoms:           45
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           14Estriol
           45
          156
            1
            6
           6.24180600000
          -1.19892229154             0.843103139530             -1.11611714433
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26172728586             0.950287579324             0.914096605201             0.115694529609
            2
            1
          0.772822000000
         -0.915455834346             0.569915279937             -3.13620909277
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351448474420             0.382181664089           3.919186148772E-02
            3
            6
           6.26041800000
          0.280096697808             -1.30672926946             0.219076311801
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27443502914             0.953121174669             0.916822285239             0.116039510947
            4
            1
          0.776691000000
        8.164598928175E-02           -1.09921637995              2.25020728357
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353207940568             0.384094990648           3.938806878008E-02
            5
            6
           6.38646300000
         -0.886388825080             -3.84099581726            -0.566917229656
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36049496368             0.972310972932             0.935281254743             0.118375808644
            6
            1
          0.787109000000
          0.247264787455             -5.40552471862             0.116399373020
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357945629462             0.389246977233           3.991639330109E-02
            7
            1
          0.790016000000
         -0.945515516673             -3.95560373005             -2.61503230272
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359267616563             0.390684568422           4.006381501184E-02
            8
            6
           6.42187200000
          -3.56366378858             -4.04766853459             0.529755957063
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38467121995             0.977701837835             0.940466812688             0.119032129523
            9
            1
          0.770448000000
          -3.42483034451             -4.37329383373              2.55284009763
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350368874359             0.381007656011           3.907146962624E-02
           10
            1
          0.775511000000
          -4.54617409298             -5.65220936019            -0.282160656533
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352671323857             0.383511448302           3.932822783798E-02
           11
            6
           6.35463000000
           2.78104605363              3.64122967048            -0.945356023800
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33876029831             0.967464538340             0.930619392898             0.117785770447
           12
            1
          0.776278000000
           3.50193570019              5.45208397650            -0.312111490643
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353020124719             0.383890750827           3.936712445034E-02
           13
            1
          0.800071000000
           3.09675123618              3.51849272341             -2.97165704492
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363840227604             0.395657041556           4.057373083626E-02
           14
            6
           6.23242300000
           4.19702151632              1.48320038604             0.361230004429
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25532084082             0.948859058739             0.912722488728             0.115520611712
           15
            6
           6.18310600000
           3.05517934313             -1.05271419180            -0.518903260711
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22164859843             0.941350761854             0.905500139575             0.114606500137
           16
            1
          0.779709000000
           3.13513686224             -1.04308036871             -2.57481647704
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354580406020             0.385587474380           3.954111959640E-02
           17
            6
           5.93323700000
           7.56671419183             -1.61196725976             0.336642590619
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.05104516488             0.903309302834             0.868907460366             0.109975071922
           18
            1
          0.783554000000
           8.41022229964             -1.53643755762              2.19719971370
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356328957930             0.387488932281           3.973610978485E-02
           19
            6
           6.44125800000
           4.99591753991             -3.05155484869             0.384234205806
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39790742838             0.980653271284             0.943305843057             0.119391457280
           20
            1
          0.789419000000
           4.55587575724             -3.71323371085              2.26962875345
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358996124888             0.390389335556           4.003353955215E-02
           21
            1
          0.774674000000
           5.08172905219             -4.65457992507            -0.881540355111
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352290689800             0.383097528857           3.928578133922E-02
           22
            6
           6.54684500000
           4.17923976169              1.84895760702              3.24998250255
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46999922343             0.996728428801             0.958768790520             0.121348557244
           23
            1
          0.798272000000
           2.29725805918              2.18413263644              3.96708154776
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363022114500             0.394767386741           4.048249875589E-02
           24
            1
          0.757481000000
           5.35426703501              3.45859540156              3.69947990716
            3
          0.549160553236             0.163751308505              2.87196102381
          0.344472002417             0.374595119052           3.841387852776E-02
           25
            1
          0.808339000000
           4.94023959824             0.222293759269              4.23093491686
            3
          0.549160553236             0.163751308505              2.87196102381
          0.367600182661             0.399745794204           4.099302313226E-02
           26
            6
           6.03223800000
          -4.04365211098             0.628319718258            -0.598686358113
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.11864022679             0.918381770745             0.883405904888             0.111810097574
           27
            6
           6.23918100000
          -7.71649727519             -1.83480072478             0.493785589788
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25993501066             0.949887934590             0.913712180631             0.115645874117
           28
            6
           6.02748900000
          -5.13375301968             -1.67221720449             0.108309645035
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.11539774491             0.917658756330             0.882710425923             0.111722072839
           29
            1
          0.746623000000
          -8.56911858658             -3.58736643268              1.04039355630
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339534219156             0.369225540405           3.786324043511E-02
           30
            6
           6.39696200000
       -9.626698822798E-02            3.47040278748            -0.428843455437
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36766338172             0.973909399620             0.936818806576             0.118570412076
           31
            1
          0.782474000000
         -0.498621020648              3.87027334200              1.53741360109
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355837817212             0.386954842676           3.968134010903E-02
           32
            1
          0.791369000000
          -1.01602157125              4.92107229652             -1.54193722716
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359882906741             0.391353664011           4.013242924460E-02
           33
            6
           5.62147700000
          -9.26556235981             0.236736557055             0.182802832478
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83818432001             0.855845210594             0.823251001700             0.104196467693
           34
            6
           6.28318700000
          -8.21697287292              2.51314923783            -0.535361451263
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28998105357             0.956587655026             0.920156747349             0.116461544048
           35
            1
          0.771949000000
          -9.38694437334              4.14831099438            -0.799804792817
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351051469006             0.381749941658           3.914758933310E-02
           36
            6
           6.22205800000
          -5.64057582906              2.68562377291            -0.919862675351
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24824391415             0.947281032963             0.911204560854             0.115328492028
           37
            1
          0.755703000000
          -4.88270518977              4.47161722178             -1.48784457663
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343663439271             0.373715849312           3.832371141330E-02
           38
            8
           8.74982500000
          -11.8127572790          -9.317180603129E-02           0.607344515675
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60030767319             0.929019184451              1.09064996322             0.129848179121
           39
            1
          0.609221000000
          -12.7735892138              1.43252247037             0.346070055631
            3
          0.549160553236             0.163751308505              2.87196102381
          0.277049296002             0.301276484854           3.089521914155E-02
           40
            6
           5.82174300000
           6.92979470854              1.10011626747            -0.504201192520
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.97492023853             0.886334830483             0.852579447784             0.107908483200
           41
            1
          0.773295000000
           7.00722188455              1.11164454086             -2.55271065140
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351663575864             0.382415575555           3.921584857722E-02
           42
            8
           8.69573400000
           8.57623283801              2.97397158131             0.543340819250
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55950488658             0.923276032250              1.08390761727             0.129045463883
           43
            1
          0.617168000000
           10.2803752623              2.71473708047          -6.244618426519E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.280663273122             0.305206494202           3.129823267279E-02
           44
            8
           8.69274500000
           9.36045419443             -2.58689730631             -1.47669009104
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55725017638             0.922958672949              1.08353504379             0.129001106858
           45
            1
          0.627105000000
           9.97799151414             -4.22698898002            -0.964716455525
            3
          0.549160553236             0.163751308505              2.87196102381
          0.285182222492             0.310120613102           3.180216440300E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             44.9999998212
  Total Molecular number of electrons from atomic numbers:           156.000000000
  Total Molecular number of electrons from charges:                  155.999998000
  Test of Coefficient coherence:                                     155.999998000
 ........................................................................
 
 *********************************************************
 
 Estrone
 Number of atoms:           42
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           15Estrone
           42
          146
            1
            6
           6.24258700000
         -0.523646661915             0.822336751669             -1.06627618830
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26226053041             0.950406483147             0.914210980664             0.115709005776
            2
            1
          0.770889000000
         -0.253484442601             0.687615918272             -3.10195686436
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350569423486             0.381225742600           3.909383391053E-02
            3
            6
           6.26096300000
          0.870674052731             -1.47827953957             0.102586987824
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27480713961             0.953204148528             0.916902099102             0.116049612754
            4
            1
          0.777301000000
          0.678530871610             -1.41394778671              2.14326542221
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353485344122             0.384396652370           3.941900350438E-02
            5
            6
           6.38750000000
         -0.395243560443             -3.90136122424            -0.859725547271
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36120299773             0.972468851632             0.935433120754             0.118395029880
            6
            1
          0.785045000000
          0.674836457302             -5.55476677343            -0.294360160597
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357007004978             0.388226272654           3.981172236508E-02
            7
            1
          0.788770000000
         -0.462567127484             -3.86553164155             -2.91036567220
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358700985697             0.390068387266           4.000062703400E-02
            8
            6
           6.42207100000
          -3.07658578119             -4.07969655551             0.231850292566
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38480709148             0.977732134712             0.940495955732             0.119035818073
            9
            1
          0.769587000000
          -2.94726087138             -4.55876779389              2.22474776122
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349977326064             0.380581867909           3.902780602357E-02
           10
            1
          0.773387000000
          -4.12315760763             -5.58015070674            -0.690943347793
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351705413777             0.382461072077           3.922051414220E-02
           11
            6
           6.34328100000
           3.55873368245              3.45439624144            -0.719214404473
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33101152448             0.965736702881             0.928957360728             0.117575411904
           12
            1
          0.774224000000
           4.35353221317              5.18274473285           3.986093514009E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352086047834             0.382874991521           3.926296064096E-02
           13
            1
          0.785451000000
           3.87173731273              3.47426689918             -2.74703741090
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357191637507             0.388427050783           3.983231170617E-02
           14
            6
           6.32229700000
           4.86890886724              1.15150339730             0.415557736875
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.31668424719             0.962541980942             0.925884307326             0.117186464537
           15
            6
           6.18232600000
           3.65275510928             -1.27743190259            -0.623398115893
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22111603666             0.941232010276             0.905385910560             0.114592042505
           16
            1
          0.779877000000
           3.73456040246             -1.13158757511             -2.67761284650
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354656805688             0.385670554985           3.954963932375E-02
           17
            6
           6.51506600000
           8.14350372799             -2.07881537250            -0.321335432166
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.44830142773             0.991890215472             0.954114836838             0.120759519960
           18
            1
          0.748458000000
           9.52355871218             -2.50671415392              1.12815772244
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340368703618             0.370132998207           3.795629817134E-02
           19
            1
          0.743367000000
           8.94996980492             -2.61547279785             -2.12548064401
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338053520842             0.367615359150           3.769812000505E-02
           20
            6
           6.41903300000
           5.54342369318             -3.37785969328             0.121040540048
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38273283164             0.977269612540             0.940051048362             0.118979507450
           21
            1
          0.784487000000
           5.30582636594             -3.91605554456              2.07961775016
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356753248940             0.387950326357           3.978342469924E-02
           22
            1
          0.777286000000
           5.33716444790             -5.04970764531             -1.03488311532
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353478522723             0.384389234459           3.941824281444E-02
           23
            6
           6.54022400000
           4.90984619031              1.29879619976              3.33939394284
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46547859329             0.995720410598             0.957799161918             0.121225834193
           24
            1
          0.779248000000
           3.02616411236              1.41451753909              4.11761182877
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354370761695             0.385359497243           3.951774105885E-02
           25
            1
          0.777955000000
           5.93927385567              2.98129143492              3.89552631731
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353782757113             0.384720073298           3.945216958585E-02
           26
            1
          0.791393000000
           5.84495385213            -0.318374042570              4.17433932425
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359893820979             0.391365532669           4.013364634851E-02
           27
            6
           6.03298200000
          -3.37339653844             0.681654966614            -0.552150154891
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.11914820879             0.918495041481             0.883514861795             0.111823887931
           28
            6
           6.23888200000
          -7.13727207120             -1.70824823196             0.377941229291
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25973086198             0.949842413152             0.913668392842             0.115640332025
           29
            6
           6.02761800000
          -4.55137386301             -1.61959192618          -7.769797374641E-03
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.11548582243             0.917678396014             0.882729317645             0.111724463909
           30
            1
          0.745343000000
          -8.05729575120             -3.46088310384             0.800835260399
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338952126453             0.368592545317           3.779832822673E-02
           31
            6
           6.39704100000
          0.680913060191              3.34954366113            -0.193277583632
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36771732067             0.973921427024             0.936830375925             0.118571876374
           32
            1
          0.783368000000
          0.306429273568              3.61432790925              1.80209920552
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356244372584             0.387396950183           3.972667722957E-02
           33
            1
          0.786840000000
         -0.189702788980              4.91285123257             -1.18546366305
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357823299042             0.389113949359           3.990275159480E-02
           34
            6
           5.62020800000
          -8.60440732969             0.439402488371             0.224319734502
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83731788297             0.855652010911             0.823065159879             0.104172946238
           35
            6
           6.28276700000
          -7.46871111233              2.71894398846            -0.334311991557
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28969428954             0.956523711869             0.920095239418             0.116453759170
           36
            1
          0.770446000000
          -8.57387049155              4.41320220099            -0.475889128786
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350367964839             0.381006666957           3.907136820091E-02
           37
            6
           6.22185900000
          -4.88880749293              2.81772733582            -0.718066206962
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24810804262             0.947250736086             0.911175417810             0.115324803478
           38
            1
          0.755313000000
          -4.06360251516              4.60902052121             -1.16186306415
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343486082901             0.373522983621           3.830393347481E-02
           39
            8
           8.74954600000
          -11.1603792702             0.178765054958             0.637402875194
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60009721345             0.928989561418              1.09061518637             0.129844038736
           40
            1
          0.608431000000
          -12.0643291299              1.75342194275             0.486864468355
            3
          0.549160553236             0.163751308505              2.87196102381
          0.276690035661             0.300885808198           3.085515613794E-02
           41
            6
           5.36291600000
           7.60005349361             0.776969343971            -0.365533666395
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.66164623652             0.816480432708             0.785385401209           9.940392956031E-02
           42
            8
           8.57436900000
           9.09148514811              2.41180739046            -0.923220340487
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.46795490235             0.910390013007              1.06877968810             0.127244396518
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             41.9999998808
  Total Molecular number of electrons from atomic numbers:           146.000000000
  Total Molecular number of electrons from charges:                  146.000002000
  Test of Coefficient coherence:                                     146.000002000
 ........................................................................
 
 *********************************************************
 
 Etiocholanolone
 Number of atoms:           51
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           16Etiocholanolone
           51
          160
            1
            6
           6.17858800000
          0.309016119474             0.889172013516             0.542478537281
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21856383677             0.940662916175             0.904838489972             0.114522757085
            2
            1
          0.785399000000
          0.535599934683             0.335619870914              2.50779564410
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357167989991             0.388401335358           3.982967464771E-02
            3
            6
           6.27425200000
          -1.10425986965             -1.34500888189            -0.736140869125
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28388049016             0.955227340476             0.918848239336             0.116295930022
            4
            1
          0.790832000000
          -1.17113576060             -1.04882135626             -2.76290827461
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359638700661             0.391088102791           4.010519654468E-02
            5
            6
           6.37772200000
          0.304431455253             -3.85748367651            -0.153663068761
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35452685794             0.970980194030             0.934001157536             0.118213790491
            6
            1
          0.796567000000
       -3.695926088463E-02           -5.18438236939             -1.67962096194
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362246748829             0.393924217502           4.039603366582E-02
            7
            1
          0.798668000000
         -0.483376223153             -4.68087470631              1.55176399127
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363202199430             0.394963219596           4.050258097036E-02
            8
            6
           6.39535000000
           3.18018263858             -3.49380515412             0.203285950413
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36656275406             0.973663979693             0.936582733278             0.118540532970
            9
            1
          0.793833000000
           4.15415459405             -5.22975563524            -0.282526318511
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361003435195             0.392572179556           4.025738524573E-02
           10
            1
          0.760178000000
           3.65197805395             -3.08735703035              2.14340034864
            3
          0.549160553236             0.163751308505              2.87196102381
          0.345698489934             0.375928859484           3.855065057932E-02
           11
            6
           6.40377300000
          -1.23643543111              3.38613423647             0.544736948810
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37231373846             0.974946344489             0.937816260194             0.118696656858
           12
            6
           6.34266100000
          -3.96593202744              3.06657911516              1.53572361914
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33058820615             0.965642310601             0.928866563306             0.117563919940
           13
            1
          0.777842000000
          -4.98696666379              4.83631751901              1.38359859836
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353731369241             0.384664191700           3.944643905496E-02
           14
            1
          0.789902000000
          -3.93384145659              2.54076399267              3.51847420409
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359215773931             0.390628192297           4.005803376828E-02
           15
            6
           6.32417600000
          -5.28606531231             0.994223959919           3.018629396896E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.31796717485             0.962828050449             0.926159482095             0.117221292601
           16
            6
           6.17350600000
          -3.79123366281             -1.47371074904             0.317760448541
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21509399197             0.939889203971             0.904094244004             0.114428560053
           17
            1
          0.781521000000
          -3.60388509446             -1.77922237167              2.34730990863
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355404431004             0.386483558051           3.963301094138E-02
           18
            6
           5.36268600000
          -7.85711008524             0.205420395917              1.02342665151
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.66148919907             0.816445416217             0.785351718294           9.939966641246E-02
           19
            6
           6.51595600000
          -8.21764561537             -2.61294358859             0.405096402774
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.44890909437             0.992025714068             0.954245175073             0.120776016488
           20
            1
          0.751005000000
          -9.76679271410             -2.84989935386            -0.911308452718
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341526977146             0.371392559527           3.808546332349E-02
           21
            1
          0.745056000000
          -8.71237191076             -3.59795796890              2.13123108019
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338821610354             0.368450615950           3.778377369251E-02
           22
            6
           6.41490700000
          -5.63206166862             -3.52850883807            -0.648660539826
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37991571641             0.976641447142             0.939446806162             0.118903030285
           23
            1
          0.786565000000
          -5.64414174200             -3.58682067981             -2.69325108495
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357698240063             0.388977954321           3.988880561253E-02
           24
            1
          0.776139000000
          -5.14951409032             -5.38889796451           4.372901526611E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352956913090             0.383822011517           3.936007539021E-02
           25
            1
          0.788446000000
         -0.265723252966              4.77034435016              1.70405795356
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358553643481             0.389908160384           3.998419613125E-02
           26
            1
          0.783203000000
          -1.32782144608              4.15035605584             -1.34447635711
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356169337197             0.387315353160           3.971830964021E-02
           27
            6
           6.53915100000
          -5.73142327213              1.78856668874             -2.75084161829
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46474597946             0.995557051056             0.957642023799             0.121205945681
           28
            1
          0.783626000000
          -3.97354894598              2.12542678682             -3.73255861572
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356361700645             0.387524538255           3.973976109657E-02
           29
            1
          0.780143000000
          -6.83342057285              3.51621465873             -2.77909793510
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354777771828             0.385802099277           3.956312889205E-02
           30
            1
          0.792816000000
          -6.76990990593             0.361929769963             -3.78825280903
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360540944352             0.392069245177           4.020581046767E-02
           31
            6
           6.15185700000
           3.04849878382              1.25681688179            -0.573526735274
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20031267163             0.936593238700             0.900923803044             0.114027286628
           32
            6
           6.45242500000
           7.54494114693              2.44350792186             0.921555113946
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.40553193779             0.982353398042             0.944941221790             0.119598442376
           33
            6
           6.34928200000
           4.72061356515              2.34520437593              1.57063044863
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33510883630             0.966650328803             0.929836191907             0.117686642992
           34
            1
          0.790727000000
           7.89983697882              3.65416881329            -0.690975473135
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359590950869             0.391036177412           4.009987171509E-02
           35
            1
          0.778084000000
           4.51697310214              1.16589536146              3.22814123855
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353841421143             0.384783867334           3.945871151935E-02
           36
            1
          0.801282000000
           8.58949342321              3.22478621903              2.50974395160
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364390941873             0.396255914253           4.063514387091E-02
           37
            1
          0.794417000000
           4.05152508739              4.22087250391              2.05592398777
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361269014991             0.392860983565           4.028700144081E-02
           38
            6
           6.54581900000
           3.04569972168              3.07999616968             -2.85622407777
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46929869987             0.996572224802             0.958618535431             0.121329539898
           39
            1
          0.798743000000
           4.86232732957              3.06245705586             -3.79719348063
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363236306424             0.395000309152           4.050638442006E-02
           40
            1
          0.802382000000
           2.65987266584              5.00838406226             -2.29151555985
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364891177790             0.396799894407           4.069092779998E-02
           41
            1
          0.805636000000
           1.63564968380              2.51125818903             -4.23192740095
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366370966584             0.398409086607           4.085594680472E-02
           42
            8
           8.57634800000
          -9.36231368480              1.53698860172              2.10578346311
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.46944773322             0.910600134806              1.06902636690             0.127273765053
           43
            6
           6.38869300000
           7.00601831807             -1.33937768742             -1.86995359659
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36201754414             0.972650480648             0.935607832568             0.118417142643
           44
            1
          0.799535000000
           7.49228941246            -0.264530646895             -3.54683162125
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363596476285             0.395391974863           4.054654884900E-02
           45
            1
          0.772171000000
           7.63118351674             -3.26567270847             -2.17439620122
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351152425709             0.381859726743           3.915884754424E-02
           46
            6
           5.91404300000
           8.48545096843            -0.224879093394             0.334873618121
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.03794004858             0.900387100542             0.866096547908             0.109619302967
           47
            1
          0.799923000000
           10.4809929196            -0.182488193101            -0.145164026128
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363772923135             0.395583851499           4.056622536216E-02
           48
            6
           6.22320100000
           4.10561187977             -1.33824933203             -1.50440462341
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24902432198             0.947455049698             0.911371950295             0.115349678019
           49
            1
          0.786253000000
           3.30454418308             -1.68247369229             -3.36610616455
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357556354967             0.388823661768           3.987298326174E-02
           50
            8
           8.67674400000
           8.08885436418             -1.88264216174              2.47652691509
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.54518004663             0.921259754860              1.08154054789             0.128763650598
           51
            1
          0.627968000000
           9.02826946742             -1.29110973930              3.92779773493
            3
          0.549160553236             0.163751308505              2.87196102381
          0.285574680307             0.310547390259           3.184592943099E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             50.9999998808
  Total Molecular number of electrons from atomic numbers:           160.000000000
  Total Molecular number of electrons from charges:                  160.000002000
  Test of Coefficient coherence:                                     160.000002000
 ........................................................................
 
 *********************************************************
 
 Pregnenolone
 Number of atoms:           55
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           17Pregnenolone
           55
          174
            1
            6
           6.16850400000
          -1.23044802329             0.619451990084            -0.502940934258
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21167876889             0.939127671416             0.903361713833             0.114335845855
            2
            1
          0.787815000000
          -1.38432141855             0.492575976183             -2.55021602412
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358266689969             0.389596113587           3.995219644102E-02
            3
            6
           6.28005600000
          0.104150736080             -1.84099354581             0.360010564249
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28784329599             0.956110974013             0.919698220367             0.116403509631
            4
            1
          0.777761000000
          0.128172743874             -1.94286583927              2.40391948521
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353694533687             0.384624134980           3.944233132927E-02
            5
            6
           6.41250000000
          -1.36870358914             -4.12473590678            -0.670233462739
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37827228539             0.976274991952             0.939094307137             0.118858415516
            6
            1
          0.787615000000
         -0.958024179910             -4.34397397912             -2.67455205732
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358175737984             0.389497208104           3.994205390847E-02
            7
            6
           6.36486100000
           3.10645252249              2.81427820794            -0.912802092140
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34574573359             0.969022163205             0.932117696814             0.117975406384
            8
            1
          0.796332000000
           4.12305367270              4.51389209289            -0.379040482899
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362139880246             0.393808003560           4.038411619006E-02
            9
            1
          0.801357000000
           3.06230814545              2.72563324052             -2.96429145993
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364425048867             0.396293003809           4.063894732061E-02
           10
            6
           6.15589300000
           4.41912025587             0.441819069965             0.117359731767
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20306833743             0.937207701993             0.901514864974             0.114102095605
           11
            6
           6.15926200000
           2.80915308209             -1.86358654281            -0.669846824802
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20536859463             0.937720617463             0.902008246451             0.114164541453
           12
            1
          0.790681000000
           2.65335934728             -1.76361512473             -2.72100889205
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359570031913             0.391013429151           4.009753893260E-02
           13
            6
           6.39234100000
           7.22609580670             -3.17062232583            -0.698577084897
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36450829459             0.973205872644             0.936142072885             0.118484759875
           14
            1
          0.746348000000
           8.51711502813             -3.48222585813             0.848343538669
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339409160177             0.369089545367           3.784929445284E-02
           15
            1
          0.786968000000
           7.97200693713             -4.10816886801             -2.35651325214
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357881508313             0.389177248868           3.990924281564E-02
           16
            6
           6.40406300000
           4.51237823340             -4.14294228284          -5.780860771662E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37251174219             0.974990495717             0.937858729957             0.118702032132
           17
            1
          0.786646000000
           4.36703921865             -4.63473288890              1.92386747904
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357735075617             0.389018011041           3.989291333822E-02
           18
            1
          0.788521000000
           4.02208277854             -5.79287735025             -1.16157355813
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358587750476             0.389945249940           3.998799958096E-02
           19
            6
           6.24446900000
          -3.99054192899             0.808994908245             0.538016516277
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26354550639             0.950693009391             0.914486594775             0.115743889447
           20
            6
           6.44848500000
          -8.29616788760              2.88668494892            -0.539020527695
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.40284181805             0.981753550328             0.944364218816             0.119525412800
           21
            6
           6.35941000000
          -5.43467714350              2.82304275708             -1.04340105521
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34202394611             0.968192272369             0.931319411735             0.117874369780
           22
            1
          0.774565000000
          -8.70196802433              3.39755725213              1.40082382869
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352241120968             0.383043625369           3.928025365897E-02
           23
            1
          0.792327000000
          -5.13745782748              2.40864984730             -3.03241513696
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360318566748             0.391827421272           4.018101197556E-02
           24
            1
          0.799726000000
          -9.16547037720              4.30514899177             -1.74539022935
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363683335430             0.395486429599           4.055623496759E-02
           25
            1
          0.784470000000
          -4.64290614278              4.67412687275            -0.676170414877
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356745518021             0.387941919391           3.978256258397E-02
           26
            6
           6.53814500000
          -4.02796322787              1.54833338272              3.36863442895
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46405911133             0.995403891969             0.957494697659             0.121187299043
           27
            1
          0.788247000000
          -5.91595407005              1.41546958305              4.13693408803
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358463146256             0.389809749429           3.997410431135E-02
           28
            1
          0.803151000000
          -3.38513287067              3.47255990969              3.63886070998
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365240888172             0.397180185987           4.072992583767E-02
           29
            1
          0.792589000000
          -2.82870173052             0.295372675782              4.45465995459
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360437713849             0.391956987455           4.019429869322E-02
           30
            6
           6.40355500000
          0.373538167738              2.99159554382             0.108396761403
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37216489427             0.974913154945             0.937784334649             0.118692616136
           31
            1
          0.787409000000
         -0.515504210575              4.64799234028            -0.704225097931
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358082057439             0.389395335457           3.993160709993E-02
           32
            6
           5.88912200000
          -9.45935942911             0.298070070658             -1.05333836829
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02092469987             0.896592987626             0.862446930875             0.109157381630
           33
            1
          0.803993000000
          -9.19473051647            -0.198500597292             -3.02749561329
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365623796028             0.397596578068           4.077262589975E-02
           34
            6
           6.42668400000
          -8.19873153693             -1.68803062053             0.612259881944
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38795671644             0.978434443723             0.941171517843             0.119121321990
           35
            1
          0.763669000000
          -8.68120787256             -1.23560716421              2.55134419054
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347286056830             0.377655254681           3.872768848514E-02
           36
            1
          0.767299000000
          -8.99822150139             -3.52312822126             0.192864489531
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348936835356             0.379450389189           3.891177545109E-02
           37
            8
           8.68656200000
          -12.1051509907             0.243234568839            -0.386579355758
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55258611712             0.922302188321              1.08276434395             0.128909350589
           38
            1
          0.630380000000
          -13.0547513391              1.41526284702             -1.41621715865
            3
          0.549160553236             0.163751308505              2.87196102381
          0.286671561245             0.311740190378           3.196824837366E-02
           39
            1
          0.778671000000
          0.450655806633              3.27748236206              2.12867409196
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354108365219             0.385074154925           3.948847985241E-02
           40
            6
           6.55853100000
           4.79996183661             0.623564411780              3.00284375982
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47797809126             0.998507571032             0.960480175482             0.121565162226
           41
            1
          0.797155000000
           5.71488590206              2.39392510240              3.48277728017
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362514147664             0.394214999621           4.042585271154E-02
           42
            1
          0.767482000000
           5.99767319173            -0.877851043063              3.69515281259
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349020056423             0.379540887705           3.892105586838E-02
           43
            1
          0.795365000000
           3.02186668649             0.547518814438              4.00304133256
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361700127399             0.393329795552           4.033507704514E-02
           44
            1
          0.779823000000
         -0.730460919721             -5.83989354387             0.257037883350
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354632248652             0.385643850505           3.954690083996E-02
           45
            6
           5.94873300000
          -5.35531243143             -1.72520209764             0.232719188576
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.06162539214             0.905668500850             0.871176810133             0.110262296875
           46
            6
           6.21219800000
          -4.18035829050             -3.85381874193            -0.313196949251
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24151178710             0.945779891221             0.909760588945             0.115145732733
           47
            1
          0.786694000000
          -5.27084545919             -5.55649398298            -0.528407070652
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357756904093             0.389041748357           3.989534754603E-02
           48
            6
           6.35224800000
           6.98006727799            -0.275293770235             -1.18469983580
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33713393658             0.967101889291             0.930270555060             0.117741619064
           49
            1
          0.776242000000
           6.78125903330           9.559745831023E-02           -3.18935895901
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353003753362             0.383872947840           3.936529879448E-02
           50
            6
           5.43217100000
           9.23553971611              1.18107874286            -0.193923491975
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.70893157720             0.827024202621             0.795527619726             0.100687600448
           51
            8
           8.57139400000
           10.4792526710             0.447620906695              1.58817107423
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.46571075286             0.910074140167              1.06840885970             0.127200247254
           52
            6
           6.67883900000
           9.87228572255              3.60782517315             -1.57268325797
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.56012096566              1.01682393621             0.978098975935             0.123795122187
           53
            1
          0.768101000000
           8.22513875686              4.81064105611             -1.73581045243
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349301552816             0.379847000174           3.895244700665E-02
           54
            1
          0.769417000000
           10.5062324779              3.15948050140             -3.47281086531
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349900016877             0.380497798249           3.901918487089E-02
           55
            1
          0.755157000000
           11.3608727725              4.59415744837            -0.582557546800
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343415140352             0.373445837345           3.829602229942E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             54.9999998808
  Total Molecular number of electrons from atomic numbers:           174.000000000
  Total Molecular number of electrons from charges:                  174.000002000
  Test of Coefficient coherence:                                     174.000002000
 ........................................................................
 
 *********************************************************
 
 17a-Hydroxypregnenolone
 Number of atoms:           56
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           1817a-Hydroxypregnenolone
           56
          182
            1
            6
           6.16704900000
          -1.52787672094             0.625955671046            -0.330304638626
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21068533635             0.938906154049             0.903148632785             0.114308876811
            2
            1
          0.784744000000
          -1.59245678379             0.497017777119             -2.38169026046
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356870122240             0.388077419902           3.979645785358E-02
            3
            6
           6.28442800000
         -0.221083389774             -1.83002482028             0.589000189613
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.29082837301             0.956776591832             0.920338488641             0.116484546511
            4
            1
          0.781133000000
         -0.278693387289             -1.93143734341              2.63274678311
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355227984153             0.386291681415           3.961333442822E-02
            5
            6
           6.41190500000
          -1.64187274045             -4.11926496107            -0.501060467927
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37786603635             0.976184405812             0.939007170901             0.118847386938
            6
            1
          0.787294000000
          -1.15020345480             -4.33082432083             -2.48778798123
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358029760048             0.389338464805           3.992577514371E-02
            7
            6
           6.36535900000
           2.81250904647              2.85099463904            -0.566023956181
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34608575381             0.969097981520             0.932190627646             0.117984637026
            8
            1
          0.803929000000
           3.80264363935              4.54344268304           4.190297304335E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365594691393             0.397564928314           4.076938028933E-02
            9
            1
          0.756404000000
           2.88184762834              2.76972300447             -2.60561485326
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343982225978             0.374062513028           3.835926098992E-02
           10
            6
           6.16896400000
           4.07996773119             0.476141218233             0.501762123186
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21199284379             0.939197704398             0.903429079662             0.114344372151
           11
            6
           6.16887000000
           2.51534793402             -1.83782145177            -0.345778470911
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21192866327             0.939183393310             0.903415313601             0.114342629821
           12
            1
          0.757671000000
           2.45356844508             -1.72545191942             -2.39090097390
            3
          0.549160553236             0.163751308505              2.87196102381
          0.344558406803             0.374689079260           3.842351393369E-02
           13
            6
           6.41087800000
           6.95160214645             -3.07889672710            -0.106490594799
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37716483001             0.976028049568             0.938856769364             0.118828351056
           14
            1
          0.740242000000
           8.11756572702             -3.29144044513              1.55013712617
            3
          0.549160553236             0.163751308505              2.87196102381
          0.336632396078             0.366069960985           3.753964293381E-02
           15
            1
          0.798423000000
           7.87325722690             -4.04611347908             -1.66093743006
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363090783249             0.394842060380           4.049015636797E-02
           16
            6
           6.40081300000
           4.21581597511             -4.10569276005             0.337589532312
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37029273480             0.974495697475             0.937382775727             0.118641791999
           17
            1
          0.784149000000
           3.96135152061             -4.64114094973              2.29623911893
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356599540085             0.387783176092           3.976628381921E-02
           18
            1
          0.786586000000
           3.82689298118             -5.74025150503            -0.827103207530
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357707790022             0.388988339396           3.988987057845E-02
           19
            6
           6.24499500000
          -4.33014987763             0.803640558629             0.593924059649
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26390464420             0.950773090583             0.914563626136             0.115753639081
           20
            6
           6.44873900000
          -8.59605927616              2.86068402007            -0.665623665163
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.40301524202             0.981792220713             0.944401416470             0.119530120798
           21
            6
           6.35929100000
          -5.71588877964              2.80764753739             -1.05107107505
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34194269630             0.968174155141             0.931301984488             0.117872164065
           22
            1
          0.775079000000
          -9.08393833840              3.37416055466              1.25458946176
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352474867570             0.383297812459           3.930631996765E-02
           23
            1
          0.791553000000
          -5.33443360487              2.38966811667             -3.02479217129
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359966582567             0.391444657055           4.014176037456E-02
           24
            1
          0.800071000000
          -9.42042351484              4.27281804778             -1.91043965308
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363840227604             0.395657041556           4.057373083626E-02
           25
            1
          0.783761000000
          -4.94687329236              4.66248975114            -0.656419187817
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356423093235             0.387591299456           3.974660730605E-02
           26
            6
           6.53777000000
          -4.49007719907              1.54804841204              3.41903625566
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46380307201             0.995346799865             0.957439779863             0.121180348259
           27
            1
          0.789410000000
          -6.40760880481              1.40607613310              4.10873918731
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358992032048             0.390384884810           4.003308313819E-02
           28
            1
          0.802586000000
          -3.86911323922              3.47604569825              3.71139141698
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364983948815             0.396900777999           4.070127318319E-02
           29
            1
          0.793538000000
          -3.32967413722             0.303874364032              4.55630774860
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360869281017             0.392426293969           4.024242501021E-02
           30
            6
           6.40675000000
        3.946333679209E-02            3.00636809879             0.346121267205
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37434634923             0.975399579678             0.938252234269             0.118751836820
           31
            1
          0.787920000000
         -0.824290161424              4.65597567669            -0.506881012944
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358314439761             0.389648038965           3.995752127062E-02
           32
            6
           5.88917300000
          -9.72613166898             0.266122174122             -1.22173581956
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02095952121             0.896600752152             0.862454399695             0.109158326936
           33
            1
          0.803958000000
          -9.37712157765            -0.233686917254             -3.18189680902
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365607879431             0.397579269609           4.077085095655E-02
           34
            6
           6.42669000000
          -8.52787512790             -1.71082298362             0.499917183703
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38796081307             0.978435357197             0.941172396528             0.119121433203
           35
            1
          0.764089000000
          -9.09200633454             -1.25542056325              2.41610613914
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347477055999             0.377862956194           3.874898780351E-02
           36
            1
          0.768010000000
          -9.30214651008             -3.55015394851           5.241948714239E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349260169663             0.379801998179           3.894783215434E-02
           37
            8
           8.68684700000
          -12.3976527948             0.200870691627            -0.666390326996
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55280110287             0.922332448408              1.08279986869             0.128913580015
           38
            1
          0.630648000000
          -13.3067247568              1.37193029627             -1.73306902693
            3
          0.549160553236             0.163751308505              2.87196102381
          0.286793436905             0.311872723725           3.198183936729E-02
           39
            1
          0.783639000000
        2.335682424624E-02            3.29559500771              2.36753167746
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356367612524             0.387530967111           3.974042036119E-02
           40
            6
           6.55999200000
           4.36809652034             0.650581257321              3.39663506584
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47897562043             0.998730001872             0.960694135215             0.121592242482
           41
            1
          0.790947000000
           5.31030331578              2.39265841907              3.91533177950
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359690998053             0.391144973443           4.011102850090E-02
           42
            1
          0.774226000000
           5.47943152409            -0.883819742598              4.15519413232
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352086957354             0.382875980576           3.926306206628E-02
           43
            1
          0.791972000000
           2.54260987702             0.630395960201              4.30843635910
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360157126975             0.391651864041           4.016300898027E-02
           44
            1
          0.783182000000
          -1.03301360940             -5.83400704742             0.447664181421
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356159787238             0.387304968084           3.971724467429E-02
           45
            6
           5.94798900000
          -5.67105087316             -1.73683714056             0.237909698949
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.06111741014             0.905555230114             0.871067853226             0.110248506518
           46
            6
           6.21282600000
          -4.46664138427             -3.86162879047            -0.256158215902
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24194056761             0.945875501466             0.909852557947             0.115157372980
           47
            1
          0.787860000000
          -5.54061499345             -5.56918783937            -0.512518065568
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358287154165             0.389618367320           3.995447851085E-02
           48
            6
           5.83129600000
           6.67079642345            -0.225273290235            -0.726118518372
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.98144275473             0.887789232822             0.853978460324             0.108085552119
           49
            6
           5.45945200000
           8.87594697027              1.32684389083             0.264919363531
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.72755826667             0.831177615183             0.799522852754             0.101193265389
           50
            8
           8.57347800000
           9.93336846951             0.767578917589              2.22131904238
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.46728278900             0.910295410419              1.06866862655             0.127231173999
           51
            6
           6.65102900000
           9.65176036886              3.57277226784             -1.31667773193
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.54113309007              1.01258998572             0.974026272203             0.123279652006
           52
            1
          0.753366000000
           8.02738214469              4.68884916101             -1.85049206452
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342600665328             0.372560138749           3.820519592035E-02
           53
            1
          0.770915000000
           10.5297145910              2.92427197678             -3.04987866173
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350581247244             0.381238600313           3.909515243976E-02
           54
            1
          0.764706000000
           10.9884831802              4.70372621783            -0.267753952514
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347757642872             0.378168079608           3.878027751646E-02
           55
            8
           8.69245600000
           6.38853069815             0.206406265966             -3.40533082895
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55703217329             0.922927988159              1.08349902046             0.128996818072
           56
            1
          0.620950000000
           7.45919407431            -0.914069531360             -4.36931955100
            3
          0.549160553236             0.163751308505              2.87196102381
          0.282383175157             0.307076796877           3.149002796349E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             55.9999998212
  Total Molecular number of electrons from atomic numbers:           182.000000000
  Total Molecular number of electrons from charges:                  182.000000000
  Test of Coefficient coherence:                                     182.000000000
 ........................................................................
 
 *********************************************************
 
 Progesterone
 Number of atoms:           53
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           19Progesterone
           53
          172
            1
            6
           6.16417600000
          -1.45624420070             0.635985580703            -0.178095525040
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20872373381             0.938468752404             0.902727889246             0.114255624534
            2
            1
          0.782617000000
          -1.63782891581             0.570094992878             -2.22614351283
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355902847881             0.387025560096           3.968859201981E-02
            3
            6
           6.27891900000
       -7.754906333851E-02           -1.83727513199             0.585756285981
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28706698478             0.955937870751             0.919531709610             0.116382434853
            4
            1
          0.783617000000
          0.121575710448             -1.93252053434              2.62167941389
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356357607806             0.387520087508           3.973930468260E-02
            5
            6
           6.37761200000
          -1.62944363468             -4.12415084761            -0.302759425699
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35445175307             0.970963447013             0.933985048316             0.118211751594
            6
            1
          0.778999000000
         -0.701990119005             -5.86684651668             0.244364436008
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354257526474             0.385236359917           3.950511360581E-02
            7
            1
          0.788660000000
          -1.76393675609             -4.09757468617             -2.35046726281
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358650962105             0.390013989250           3.999504864109E-02
            8
            6
           6.44196200000
          -4.30023305858             -4.05328423331             0.839337293580
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39838809952             0.980760452195             0.943408942065             0.119404506220
            9
            1
          0.769947000000
          -4.15282706154             -4.22478896102              2.88007430947
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350141039637             0.380759897778           3.904606258218E-02
           10
            1
          0.770697000000
          -5.40971027271             -5.63662422305             0.168192982915
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350482109580             0.381130793337           3.908409707927E-02
           11
            6
           6.40523100000
          0.158855846805              2.98759045856             0.476085471316
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37330921931             0.975168318592             0.938029780584             0.118723681509
           12
            6
           6.36427400000
           2.83478419156              2.86527983368            -0.697409612181
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34534494672             0.968932795030             0.932031732157             0.117964526090
           13
            1
          0.793148000000
           3.88206201964              4.53559975327            -0.132658386453
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360691924647             0.392233428278           4.022264707172E-02
           14
            1
          0.798156000000
           2.66978956988              2.88908811346             -2.74437478698
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362969362349             0.394710021561           4.047661608700E-02
           15
            6
           6.15557700000
           4.20701589913             0.445870453512             0.123425563218
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20285258163             0.937159592379             0.901468587578             0.114096238410
           16
            6
           6.16126000000
           2.54313540981             -1.83076559287            -0.647895956691
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20673277210             0.938024804197             0.902300848466             0.114201575233
           17
            1
          0.787758000000
           2.23911383613             -1.65155890895             -2.67652436433
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358240768653             0.389567925524           3.994930581925E-02
           18
            6
           6.35227400000
           6.66777796413            -0.208004218261             -1.38584434872
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33715168864             0.967105847676             0.930274362694             0.117742100985
           19
            6
           6.39224700000
           6.95117412351             -3.11787856171             -1.02814850984
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.36444411407             0.973191561556             0.936128306825             0.118483017545
           20
            1
          0.745209000000
           8.34014861436             -3.48171317547             0.419236088511
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338891188623             0.368526278644           3.779153272992E-02
           21
            1
          0.784601000000
           7.59005835491             -3.98881736505             -2.76491459670
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356805091571             0.388006702482           3.978920594280E-02
           22
            6
           6.40541200000
           4.28690746680             -4.12797017281            -0.250457857458
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37343280095             0.975195875048             0.938056287574             0.118727036421
           23
            1
          0.787440000000
           4.27591795429             -4.70987141777              1.71202900675
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358096154997             0.389410665807           3.993317919248E-02
           24
            1
          0.786743000000
           3.72831996033             -5.72805011124             -1.39362132706
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357779187330             0.389065980200           3.989783246651E-02
           25
            1
          0.780477000000
         -0.764990370930              4.67647939264            -0.217935673194
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354929661642             0.385967271433           3.958006692142E-02
           26
            6
           6.55717900000
           4.79350709955             0.503519946301              2.97960674420
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47705498418             0.998301734963             0.960282178523             0.121540102331
           27
            1
          0.797997000000
           3.08954571099             0.424661491825              4.10138626349
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362897055521             0.394631391702           4.046855277362E-02
           28
            1
          0.794218000000
           5.77824104452              2.23535517114              3.45920257052
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361178517766             0.392762572610           4.027690962091E-02
           29
            1
          0.766696000000
           6.00391287797             -1.04584843934              3.52890057826
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348662615122             0.379152189159           3.888119571543E-02
           30
            6
           6.26436500000
          -4.22259555607             0.826618492814             0.870438403900
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27712992828             0.953722088103             0.917400313345             0.116112670271
           31
            6
           6.51869900000
          -8.43037887292              3.03474479115            -0.171407973739
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45078193661             0.992443323783             0.954646880443             0.120826859160
           32
            6
           6.33123700000
          -7.91318071197             -1.63771723300            -0.830117509455
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32278822446             0.963903056720             0.927193547577             0.117352171240
           33
            6
           5.44159500000
          -9.45031671231             0.628109013810             -1.31309651220
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.71536601588             0.828458965276             0.796907740545             0.100862278297
           34
            6
           5.88865500000
          -5.63219054793             -1.60641297714             0.204691528603
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02060584557             0.896521888925             0.862378539913             0.109148725586
           35
            6
           6.36460000000
          -5.54117076186              3.10552296628            -0.413442755548
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34556753023             0.968982427100             0.932079474028             0.117970568638
           36
            1
          0.756314000000
          -8.99088709689              3.09659608968              1.80145121847
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343941297585             0.374018005561           3.835469685027E-02
           37
            1
          0.777659000000
          -5.06044034406              3.10494697779             -2.40773899938
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353648148175             0.384573693184           3.943715863766E-02
           38
            1
          0.747569000000
          -9.29102188216              4.62828949020             -1.12009274987
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339964422045             0.369693363338           3.791121461412E-02
           39
            1
          0.777666000000
          -4.83907595204              4.84722123796             0.393639183078
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353651331494             0.384577154876           3.943751362630E-02
           40
            6
           6.53819100000
          -4.28350425927              1.15465186977              3.77808646116
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46409051882             0.995410895268             0.957501434242             0.121188151673
           41
            1
          0.785812000000
          -6.21333968196              1.09571944201              4.45695616064
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357355805840             0.388605575179           3.985061897744E-02
           42
            1
          0.792055000000
          -3.47474783444              2.95420334671              4.31887955183
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360194872049             0.391692909816           4.016721813128E-02
           43
            1
          0.791790000000
          -3.24141580773            -0.325647408927              4.72741771255
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360074360669             0.391561860052           4.015377927564E-02
           44
            8
           8.59053500000
          -11.4419951187             0.527411374029             -2.45375269336
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.48014949754             0.912106450094              1.07079475095             0.127484301392
           45
            1
          0.751090000000
          -8.79890170789             -3.39332615564             -1.32338210179
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341565631739             0.371434594358           3.808977389982E-02
           46
            6
           5.43264500000
           8.98764073661              1.21887704209            -0.505116008871
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.70925521090             0.827096367041             0.795597035820             0.100696386240
           47
            8
           8.57059900000
           10.3465460965             0.428714954070              1.16478325772
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.46511105577             0.909989730450              1.06830976438             0.127188449383
           48
            6
           6.67871300000
           9.53186330201              3.68797941274             -1.84662870871
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.56003493645              1.01680475327             0.978080523556             0.123792786724
           49
            1
          0.768801000000
           7.87720032915              4.89168913609             -1.86593660605
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349619884763             0.380193169363           3.898794587061E-02
           50
            1
          0.767779000000
           10.0411372750              3.29946365476             -3.79679985071
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349155120120             0.379687762347           3.893611752923E-02
           51
            1
          0.781924000000
          0.325898364538              3.17480844684              2.50472880779
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355587699253             0.386682852599           3.965344814449E-02
           52
            1
          0.774801000000
           6.32441002769             0.236967481571             -3.35548080224
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352348444311             0.383160333839           3.929222184739E-02
           53
            1
          0.753803000000
           11.0814314317              4.64748060248            -0.926287743712
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342799395415             0.372776247228           3.822735735399E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             52.9999998808
  Total Molecular number of electrons from atomic numbers:           172.000000000
  Total Molecular number of electrons from charges:                  172.000000000
  Test of Coefficient coherence:                                     172.000000000
 ........................................................................
 
 *********************************************************
 
 17a-Hydroxyprogesterone
 Number of atoms:           54
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           2017a-Hydroxyprogesterone
           54
          180
            1
            6
           6.16310600000
          -1.73982007303             0.638998370846          -9.741726443723E-03
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20799316830             0.938305849598             0.902571190469             0.114235791628
            2
            1
          0.779111000000
          -1.82209874257             0.582410337146             -2.06387482089
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354308459585             0.385291746987           3.951079342404E-02
            3
            6
           6.28299100000
         -0.393776755130             -1.83684805391             0.805557307699
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28984723036             0.956557814886             0.920128043648             0.116457911105
            4
            1
          0.786906000000
         -0.283549794107             -1.94099179801              2.84832955848
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357853313197             0.389146588169           3.990609863054E-02
            5
            6
           6.37730500000
          -1.90069660383             -4.12189734937            -0.161765835855
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35424214222             0.970916707610             0.933940088947             0.118206061218
            6
            1
          0.782472000000
         -0.995265765857             -5.86682667455             0.416684013564
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355836907692             0.386953853621           3.968123868370E-02
            7
            1
          0.787939000000
          -1.94369051569             -4.08366384625             -2.21311857646
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358323080199             0.389657434986           3.995848481121E-02
            8
            6
           6.44209800000
          -4.61926907217             -4.06078852419             0.861326334156
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39848095644             0.980781157599             0.943428858919             0.119407027038
            9
            1
          0.770630000000
          -4.56171954588             -4.23708899851              2.90621677879
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350451640665             0.381097660000           3.908069933087E-02
           10
            1
          0.771663000000
          -5.69521215376             -5.64421468543             0.137627609913
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350921407667             0.381608506818           3.913308551154E-02
           11
            6
           6.36577600000
           2.56610994249              2.89008324317            -0.321382486343
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34637046952             0.969161467940             0.932251696235             0.117992366299
           12
            1
          0.800778000000
           3.58796509787              4.54521770266             0.333725231638
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364161742871             0.396006672437           4.060958468886E-02
           13
            1
          0.752830000000
           2.52540524470              2.93200416861             -2.36297441427
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342356914008             0.372295072056           3.817801393309E-02
           14
            6
           6.16801700000
           3.89098927418             0.460171521849             0.530075509728
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21134625917             0.939053527802             0.903290393922             0.114326819103
           15
            6
           6.17055700000
           2.26906542613             -1.81503702552            -0.326367772474
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21308049880             0.939440231659             0.903662370458             0.114373899083
           16
            1
          0.754678000000
           2.06651382324             -1.60765906246             -2.35445571848
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343197310349             0.373208958714           3.827173093394E-02
           17
            6
           5.83076600000
           6.39076832269            -0.173950978002            -0.904054928484
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.98108088583             0.887708542647             0.853900843173             0.108075728344
           18
            6
           6.41055900000
           6.71286739313             -3.05112474705            -0.435416678316
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37694702590             0.975979483217             0.938810052626             0.118822438255
           19
            1
          0.739118000000
           7.97975764827             -3.33371777289              1.13434487430
            3
          0.549160553236             0.163751308505              2.87196102381
          0.336121245922             0.365514112173           3.748264190082E-02
           20
            1
          0.796056000000
           7.53648008779             -3.94331333016             -2.08640073262
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362014366507             0.393671513994           4.037011949513E-02
           21
            6
           6.40227200000
           4.01125162507             -4.10880759539             0.130944404981
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37128889842             0.974717823824             0.937596442564             0.118668835185
           22
            1
          0.785096000000
           3.88465736931             -4.74790631069              2.07088608225
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357030197734             0.388251493552           3.981430871088E-02
           23
            1
          0.784781000000
           3.55095292466             -5.68105338179             -1.09138743416
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356886948358             0.388095717417           3.979833422210E-02
           24
            6
           6.55853600000
           4.37439705576             0.490036751372              3.40383907926
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47798150512             0.998508332260             0.960480907720             0.121565254903
           25
            1
          0.794475000000
           2.61341583111             0.478488257911              4.43507332266
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361295391066             0.392889666155           4.028994277525E-02
           26
            1
          0.787795000000
           5.39955639703              2.17985675344              3.93486795575
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358257594770             0.389586223038           3.995118218777E-02
           27
            1
          0.774067000000
           5.48666747387             -1.10689131308              4.01820978513
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352014650526             0.382797350718           3.925499875290E-02
           28
            6
           6.26495300000
          -4.55261427915             0.819514256933             0.909323295567
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27753139792             0.953811608523             0.917486424449             0.116123569101
           29
            6
           6.51887500000
          -8.71279142993              3.02233571648            -0.317575255394
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45090210440             0.992470119011             0.954672655195             0.120830121395
           30
            6
           6.33159800000
          -8.15875684028             -1.64788773827            -0.960709291567
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32303470497             0.963958017387             0.927246415108             0.117358862529
           31
            6
           5.88776900000
          -5.92594183882             -1.61439347896             0.174470841622
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02000091002             0.896386999312             0.862248787468             0.109132303199
           32
            6
           6.36446200000
          -5.81572753896              3.09788733945            -0.429807026719
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34547330776             0.968961417205             0.932059264279             0.117968010750
           33
            1
          0.756910000000
          -9.36066470991              3.08028321905              1.62853221983
            3
          0.549160553236             0.163751308505              2.87196102381
          0.344212334500             0.374312743899           3.838492159730E-02
           34
            1
          0.776477000000
          -5.24508509246              3.10022757611             -2.40011811241
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353110621944             0.383989161782           3.937721627024E-02
           35
            1
          0.747949000000
          -9.53295121726              4.61603612895             -1.30127986663
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340137230816             0.369881283754           3.793048542598E-02
           36
            1
          0.777340000000
          -5.15293052593              4.83945276340             0.409800308705
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353503079759             0.384415938939           3.942098129823E-02
           37
            6
           6.53788400000
          -4.75006475571              1.13987402357              3.81185284101
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46388090796             0.995364155865             0.957456474873             0.121182461297
           38
            1
          0.786904000000
          -6.70899647842              1.07174278764              4.40081636994
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357852403678             0.389145599114           3.990599720522E-02
           39
            1
          0.791580000000
          -3.97371826543              2.94080103206              4.39348215441
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359978861085             0.391458009295           4.014312961645E-02
           40
            1
          0.792796000000
          -3.74670434858            -0.339011929063              4.80438851973
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360531849153             0.392059354629           4.020479621441E-02
           41
            1
          0.752064000000
          -9.01788561209             -3.40410175117             -1.49717415383
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342008567906             0.371916264057           3.813916803339E-02
           42
            6
           5.46038200000
           8.66012816813              1.33786911916           1.233613125344E-03
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.72819324417             0.831319203603             0.799659048888             0.101210503334
           43
            8
           8.57268600000
           9.84024144999             0.696935857875              1.85981994097
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.46668535492             0.910211319229              1.06856990518             0.127219420648
           44
            6
           6.65107900000
           9.33624000150              3.64706797892             -1.53357972500
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.54116722864              1.01259759800             0.974033594576             0.123280578778
           45
            1
          0.753493000000
           7.68366914429              4.78539412793             -1.91169537600
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342658419838             0.372622943730           3.821163642852E-02
           46
            1
          0.770006000000
           10.0959183527              3.07241251031             -3.34691278460
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350167870472             0.380789074895           3.904905462928E-02
           47
            6
           6.40815800000
         -0.160971584022              2.99077086740             0.731412585729
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37530769151             0.975613941501             0.938458432286             0.118777934699
           48
            1
          0.780965000000
          -1.05690352534              4.67965791175           1.411058395672E-03
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355151584486             0.386208600810           3.960481470087E-02
           49
            1
          0.763145000000
           10.7425769168              4.73296916058            -0.529186204678
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347047762630             0.377396122317           3.870111504983E-02
           50
            6
           5.44136200000
          -9.67756703388             0.615864345294             -1.50644855104
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.71520693012             0.828423492048             0.796873618288             0.100857959543
           51
            8
           8.59150000000
          -11.6178420588             0.513153580418             -2.73275712955
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.48087743174             0.912208909688              1.07091503647             0.127498622077
           52
            8
           8.69264700000
           5.91888276739             0.378590917086             -3.53293136380
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55717625146             0.922948267726              1.08352282826             0.128999652529
           53
            1
          0.619642000000
           6.92868808500            -0.681080489914             -4.62324486667
            3
          0.549160553236             0.163751308505              2.87196102381
          0.281788349175             0.306429955021           3.142369580055E-02
           54
            1
          0.786996000000
       -9.689872362597E-02            3.16882292874              2.76702428679
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357894241591             0.389191095636           3.991066277019E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             53.9999998212
  Total Molecular number of electrons from atomic numbers:           180.000000000
  Total Molecular number of electrons from charges:                  180.000000000
  Test of Coefficient coherence:                                     180.000000000
 ........................................................................
 
 *********************************************************
 
 Testosterone
 Number of atoms:           49
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           21Testosterone
           49
          158
            1
            6
           6.16299100000
          0.599007611531             0.756762126030             0.345470256602
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20791464958             0.938288341353             0.902554349011             0.114233660054
            2
            1
          0.783641000000
          0.805096025585             0.445567341464              2.36854249189
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356368522044             0.387531956166           3.974052178651E-02
            3
            6
           6.27177700000
         -0.977856287242             -1.51129928868            -0.653155253090
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28219063068             0.954850532585             0.918485781884             0.116250054844
            4
            1
          0.783149000000
          -1.22778067505             -1.35815192614             -2.68093706349
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356144780161             0.387288648679           3.971557115642E-02
            5
            6
           6.37797000000
          0.407802112445             -3.99141195883          -6.208845913555E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35469618527             0.971017950942             0.934037476505             0.118218387276
            6
            1
          0.781924000000
         -0.662183419000             -5.58829202425            -0.772246351808
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355587699253             0.386682852599           3.965344814449E-02
            7
            1
          0.789355000000
          0.578108942851             -4.20252912271              1.97231627394
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358967020253             0.390357685802           4.003029394173E-02
            8
            6
           6.44193200000
           3.05695322892             -3.99519405642             -1.25487027504
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39836761637             0.980755884827             0.943404548641             0.119403950157
            9
            1
          0.770711000000
           2.86457931225             -3.91962939435             -3.29756844856
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350488476219             0.381137716721           3.908480705655E-02
           10
            1
          0.772176000000
           4.05080566871             -5.72393334317            -0.794049254374
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351154699509             0.381862199380           3.915910110755E-02
           11
            6
           6.40957900000
         -0.827447515605              3.29477052026          -1.760090785762E-03
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37627790982             0.975830282517             0.938666534120             0.118804273538
           12
            6
           6.35249600000
          -3.50907848648              3.24476666985              1.16421936348
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.33730326392             0.967139646202             0.930306874029             0.117746215849
           13
            1
          0.776979000000
          -4.47373862817              5.01238385628             0.782982452067
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353338911426             0.384237414543           3.940267402696E-02
           14
            1
          0.803406000000
          -3.34546695525              3.04870854340              3.20269796784
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365356851953             0.397306290477           4.074285756668E-02
           15
            6
           6.22029300000
          -5.03358166859              1.01960921604             0.118741121465
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24703882244             0.947012319456             0.910946081095             0.115295777002
           16
            6
           6.17644700000
          -3.56353075187             -1.43551711914             0.640966142518
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21710202297             0.940336958318             0.904524945970             0.114483072739
           17
            1
          0.789327000000
          -3.20881425498             -1.47891184188              2.66944828537
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358954286975             0.390343839035           4.002887398717E-02
           18
            6
           5.82460000000
          -7.49349789223             0.449185410841              1.54726587650
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.97687091672             0.886769796198             0.852997848164             0.107961438911
           19
            6
           6.45775600000
          -8.09570594370             -2.34613355420             0.852469188448
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.40917179269             0.983165019404             0.945721933174             0.119697254729
           20
            1
          0.769826000000
          -9.41209530344             -2.34885721627            -0.710616907115
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350086013686             0.380700059961           3.903992634998E-02
           21
            1
          0.791325000000
          -8.95071038853             -3.34510696245              2.42057647493
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359862897304             0.391331904805           4.013019788744E-02
           22
            6
           6.40524600000
          -5.50411096755             -3.55208562642           7.874110249211E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.37331946088             0.975170602277             0.938031977296             0.118723959540
           23
            1
          0.786984000000
          -5.49539044903             -4.03531350608             -1.90916786749
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357888784472             0.389185161307           3.991005421824E-02
           24
            1
          0.786529000000
          -5.11426068508             -5.24963706442              1.14848644976
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357681868706             0.388960151334           3.988697995667E-02
           25
            1
          0.782694000000
          0.231561542435              4.80385675084             0.886653575691
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355937864395             0.387063638707           3.969249689484E-02
           26
            1
          0.784177000000
         -0.967699010053              3.74197493135             -1.99064642705
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356612273363             0.387797022859           3.976770377377E-02
           27
            6
           6.53943000000
          -5.67353208339              1.42786353992             -2.69035356809
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46493647271             0.995599527582             0.957682882639             0.121211117065
           28
            1
          0.808939000000
          -4.00025644338              1.75185328121             -3.81598510483
            3
          0.549160553236             0.163751308505              2.87196102381
          0.367873038615             0.400042510651           4.102345072994E-02
           29
            1
          0.760316000000
          -6.90182884261              3.05156637601             -2.84750885048
            3
          0.549160553236             0.163751308505              2.87196102381
          0.345761246803             0.375997104267           3.855764892678E-02
           30
            1
          0.799276000000
          -6.66203263020            -0.178409408527             -3.47950181811
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363478693464             0.395263892263           4.053341426934E-02
           31
            6
           6.26354600000
           3.35773014308             0.848639091814            -0.739503258576
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27657073841             0.953597398946             0.917280372880             0.116097489758
           32
            6
           6.51888000000
           7.74111190105              2.59461249061             0.442013144824
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45090551825             0.992470880239             0.954673387432             0.120830214072
           33
            6
           6.33196300000
           6.86645714053             -2.06581651435             0.599163135980
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.32328391657             0.964013587035             0.927299868429             0.117365627959
           34
            6
           5.44165000000
           8.57803393585           8.115995175749E-03            1.30423218554
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.71540356831             0.828467338784             0.796915795155             0.100863297745
           35
            6
           5.88807800000
           4.58300787606             -1.74388317288            -0.379838703156
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.02021188641             0.896434043206             0.862294039731             0.109138030646
           36
            6
           6.36442300000
           4.87035299584              2.86342015433             0.754866919836
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34544667968             0.968955479626             0.932053552828             0.117967287868
           37
            1
          0.757140000000
           8.27775307475              2.82025937967             -1.52556275147
            3
          0.549160553236             0.163751308505              2.87196102381
          0.344316929283             0.374426485204           3.839658550974E-02
           38
            1
          0.777384000000
           4.41731216604              2.68087621431              2.74722241507
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353523089196             0.384437698145           3.942321265539E-02
           39
            1
          0.748398000000
           8.73982207047              4.00704944139              1.53185327134
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340341418022             0.370103326563           3.795325541158E-02
           40
            1
          0.776564000000
           4.29752394741              4.73214712978             0.157865252442
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353150186058             0.384032185667           3.938162827190E-02
           41
            6
           6.53805500000
           3.40269938551              1.49158188772             -3.59474524575
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.46399766189             0.995390189864             0.957481517388             0.121185630855
           42
            1
          0.787635000000
           5.31023320695              1.34980292775             -4.32306435003
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358184833182             0.389507098652           3.994306816172E-02
           43
            1
          0.791272000000
           2.74011666741              3.39991657502             -3.91559993162
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359838795028             0.391305694852           4.012751011631E-02
           44
            1
          0.792063000000
           2.22404572801             0.216792388971             -4.67356524619
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360198510128             0.391696866036           4.016762383258E-02
           45
            8
           8.59176700000
           10.5595208610            -0.368174180519              2.40497300745
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.48107883944             0.912237258612              1.07094831754             0.127502584381
           46
            1
          0.802841000000
          -7.12688065696             0.592858065219              3.56208964683
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365099912595             0.397026882489           4.071420491220E-02
           47
            8
           8.68900700000
          -9.42742476066              2.20957212769             0.819175240090
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55443046855             0.922561788016              1.08306910880             0.128945634606
           48
            1
          0.625743000000
          -10.9836660797              1.87663547871              1.71329077679
            3
          0.549160553236             0.163751308505              2.87196102381
          0.284562839475             0.309447066766           3.173309375627E-02
           49
            1
          0.752340000000
           7.61811643947             -3.92803281685             0.876721931785
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342134081645             0.372052753623           3.815316472832E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             48.9999998808
  Total Molecular number of electrons from atomic numbers:           158.000000000
  Total Molecular number of electrons from charges:                  158.000000000
  Test of Coefficient coherence:                                     158.000000000
 ........................................................................