-------------------------------------------------------------
----------------------- !PROPERTIES! ------------------------
-------------------------------------------------------------
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 1
   prop. index: 1
        Diskflag:     2
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 1
   prop. index: 1
        SCF Energy:    -1171.2167435698
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 1
     Number of atoms                     : 90
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 90
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     6.1948     6.0000    -0.1948     3.8970     3.8970     0.0000
  1   0     6.1495     6.0000    -0.1495     3.8962     3.8962    -0.0000
  2   0     6.1456     6.0000    -0.1456     3.8908     3.8908     0.0000
  3   0     6.1638     6.0000    -0.1638     3.9225     3.9225    -0.0000
  4   0     6.1285     6.0000    -0.1285     3.8942     3.8942    -0.0000
  5   0     0.9160     1.0000     0.0840     0.9745     0.9745     0.0000
  6   0     0.9277     1.0000     0.0723     0.9747     0.9747     0.0000
  7   0     0.9065     1.0000     0.0935     0.9754     0.9754    -0.0000
  8   0     0.9279     1.0000     0.0721     0.9752     0.9752    -0.0000
  9   0     0.9668     1.0000     0.0332     1.0025     1.0025     0.0000
 10   0     0.8969     1.0000     0.1031     0.9690     0.9690     0.0000
 11   0     0.9288     1.0000     0.0712     0.9753     0.9753    -0.0000
 12   0     0.9098     1.0000     0.0902     0.9761     0.9761     0.0000
 13   0     0.9050     1.0000     0.0950     0.9766     0.9766    -0.0000
 14   0     0.9362     1.0000     0.0638     0.9808     0.9808    -0.0000
 15   0     6.1360     6.0000    -0.1360     3.9022     3.9022    -0.0000
 16   0     6.1823     6.0000    -0.1823     3.9023     3.9023    -0.0000
 17   0     6.1380     6.0000    -0.1380     3.8706     3.8706     0.0000
 18   0     6.1480     6.0000    -0.1480     3.9072     3.9072     0.0000
 19   0     6.1743     6.0000    -0.1743     3.9018     3.9018     0.0000
 20   0     0.9083     1.0000     0.0917     0.9737     0.9737    -0.0000
 21   0     0.9174     1.0000     0.0826     0.9747     0.9747    -0.0000
 22   0     0.9299     1.0000     0.0701     0.9730     0.9730     0.0000
 23   0     0.9093     1.0000     0.0907     0.9737     0.9737    -0.0000
 24   0     0.9465     1.0000     0.0535     0.9720     0.9720     0.0000
 25   0     0.9181     1.0000     0.0819     0.9744     0.9744     0.0000
 26   0     0.9188     1.0000     0.0812     0.9757     0.9757     0.0000
 27   0     0.9256     1.0000     0.0744     0.9727     0.9727     0.0000
 28   0     0.9149     1.0000     0.0851     0.9746     0.9746     0.0000
 29   0     0.9279     1.0000     0.0721     0.9720     0.9720     0.0000
 30   0     6.1474     6.0000    -0.1474     3.8993     3.8993    -0.0000
 31   0     6.1878     6.0000    -0.1878     3.8597     3.8597    -0.0000
 32   0     6.2410     6.0000    -0.2410     3.9057     3.9057     0.0000
 33   0     6.1406     6.0000    -0.1406     3.8696     3.8696    -0.0000
 34   0     6.1282     6.0000    -0.1282     3.9509     3.9509    -0.0000
 35   0     0.9139     1.0000     0.0861     0.9775     0.9775    -0.0000
 36   0     0.9302     1.0000     0.0698     0.9764     0.9764    -0.0000
 37   0     0.9072     1.0000     0.0928     0.9645     0.9645     0.0000
 38   0     0.9361     1.0000     0.0639     0.9734     0.9734    -0.0000
 39   0     0.9138     1.0000     0.0862     0.9718     0.9718     0.0000
 40   0     0.9044     1.0000     0.0956     0.9620     0.9620     0.0000
 41   0     0.9172     1.0000     0.0828     0.9760     0.9760     0.0000
 42   0     0.9061     1.0000     0.0939     0.9739     0.9739    -0.0000
 43   0     0.9160     1.0000     0.0840     0.9804     0.9804    -0.0000
 44   0     0.9096     1.0000     0.0904     0.9843     0.9843    -0.0000
 45   0     6.1556     6.0000    -0.1556     3.8885     3.8885     0.0000
 46   0     6.1560     6.0000    -0.1560     3.8841     3.8841     0.0000
 47   0     6.1587     6.0000    -0.1587     3.9259     3.9259     0.0000
 48   0     6.1725     6.0000    -0.1725     3.8598     3.8598     0.0000
 49   0     6.1575     6.0000    -0.1575     3.8820     3.8820    -0.0000
 50   0     0.9156     1.0000     0.0844     0.9737     0.9737     0.0000
 51   0     0.9259     1.0000     0.0741     0.9726     0.9726     0.0000
 52   0     0.9174     1.0000     0.0826     0.9742     0.9742    -0.0000
 53   0     0.9201     1.0000     0.0799     0.9788     0.9788     0.0000
 54   0     0.9000     1.0000     0.1000     0.9809     0.9809    -0.0000
 55   0     0.9193     1.0000     0.0807     0.9796     0.9796     0.0000
 56   0     0.9150     1.0000     0.0850     0.9754     0.9754    -0.0000
 57   0     0.9335     1.0000     0.0665     0.9783     0.9783    -0.0000
 58   0     0.9269     1.0000     0.0731     0.9892     0.9892    -0.0000
 59   0     0.9242     1.0000     0.0758     0.9734     0.9734    -0.0000
 60   0     6.1347     6.0000    -0.1347     3.8896     3.8896     0.0000
 61   0     6.1503     6.0000    -0.1503     3.8932     3.8932    -0.0000
 62   0     6.1891     6.0000    -0.1891     3.8922     3.8922    -0.0000
 63   0     6.1834     6.0000    -0.1834     3.8837     3.8837     0.0000
 64   0     6.1910     6.0000    -0.1910     3.8864     3.8864     0.0000
 65   0     0.9199     1.0000     0.0801     0.9783     0.9783     0.0000
 66   0     0.9159     1.0000     0.0841     0.9768     0.9768     0.0000
 67   0     0.9193     1.0000     0.0807     0.9795     0.9795    -0.0000
 68   0     0.9152     1.0000     0.0848     0.9758     0.9758     0.0000
 69   0     0.9168     1.0000     0.0832     0.9743     0.9743    -0.0000
 70   0     0.9061     1.0000     0.0939     0.9755     0.9755     0.0000
 71   0     0.9140     1.0000     0.0860     0.9743     0.9743     0.0000
 72   0     0.9123     1.0000     0.0877     0.9779     0.9779     0.0000
 73   0     0.9241     1.0000     0.0759     0.9769     0.9769     0.0000
 74   0     0.9079     1.0000     0.0921     0.9713     0.9713     0.0000
 75   0     6.1443     6.0000    -0.1443     3.9038     3.9038    -0.0000
 76   0     6.1839     6.0000    -0.1839     3.9062     3.9062    -0.0000
 77   0     6.1567     6.0000    -0.1567     3.8825     3.8825    -0.0000
 78   0     6.1710     6.0000    -0.1710     3.8876     3.8876    -0.0000
 79   0     6.1659     6.0000    -0.1659     3.9044     3.9044    -0.0000
 80   0     0.9255     1.0000     0.0745     0.9733     0.9733    -0.0000
 81   0     0.9151     1.0000     0.0849     0.9740     0.9740    -0.0000
 82   0     0.9086     1.0000     0.0914     0.9750     0.9750    -0.0000
 83   0     0.9178     1.0000     0.0822     0.9729     0.9729    -0.0000
 84   0     0.9223     1.0000     0.0777     0.9795     0.9795     0.0000
 85   0     0.9222     1.0000     0.0778     0.9900     0.9900    -0.0000
 86   0     0.9186     1.0000     0.0814     0.9725     0.9725    -0.0000
 87   0     0.9182     1.0000     0.0818     0.9736     0.9736    -0.0000
 88   0     0.9109     1.0000     0.0891     0.9780     0.9780    -0.0000
 89   0     0.9220     1.0000     0.0780     0.9757     0.9757    -0.0000
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.968822
                0             6               4            6                0.969015
                0             6               5            1                0.997838
                0             6               6            1                0.993864
                1             6               2            6                0.968977
                1             6               7            1                0.987682
                1             6               8            1                0.990895
                2             6               3            6                0.969087
                2             6               9            1                1.000489
                2             6              10            1                0.977118
                3             6               4            6                0.977559
                3             6              11            1                0.997961
                3             6              12            1                0.994208
                4             6              13            1                0.981930
                4             6              14            1                0.994963
               15             6              16            6                0.966961
               15             6              19            6                0.980551
               15             6              20            1                0.989018
               15             6              21            1                0.990741
               16             6              17            6                0.954186
               16             6              22            1                0.993795
               16             6              23            1                0.992405
               17             6              18            6                0.973717
               17             6              24            1                0.995716
               17             6              25            1                0.991457
               18             6              19            6                0.975185
               18             6              26            1                0.990028
               18             6              27            1                0.995594
               19             6              28            1                0.990919
               19             6              29            1                1.000614
               30             6              31            6                0.948476
               30             6              34            6                0.995877
               30             6              35            1                0.992874
               30             6              36            1                0.993450
               31             6              32            6                0.977121
               31             6              37            1                0.975628
               31             6              38            1                0.999505
               32             6              33            6                0.944635
               32             6              39            1                0.989187
               32             6              40            1                0.998460
               33             6              34            6                0.976787
               33             6              41            1                1.000250
               33             6              42            1                0.984618
               34             6              43            1                0.997449
               34             6              44            1                0.984224
               45             6              46            6                0.966851
               45             6              49            6                0.967954
               45             6              50            1                0.994769
               45             6              51            1                0.992952
               46             6              47            6                0.977460
               46             6              52            1                0.991520
               46             6              53            1                0.994186
               47             6              48            6                0.967490
               47             6              54            1                0.991875
               47             6              55            1                0.996410
               48             6              49            6                0.950424
               48             6              56            1                0.993763
               48             6              57            1                0.991771
               49             6              58            1                1.000056
               49             6              59            1                0.991963
               60             6              61            6                0.974193
               60             6              64            6                0.972428
               60             6              65            1                0.989267
               60             6              66            1                0.991658
               61             6              62            6                0.971054
               61             6              67            1                0.993513
               61             6              68            1                0.987485
               62             6              63            6                0.966179
               62             6              69            1                0.991704
               62             6              70            1                0.988975
               63             6              64            6                0.962553
               63             6              71            1                0.992599
               63             6              72            1                0.993983
               64             6              73            1                0.997192
               64             6              74            1                0.986478
               75             6              76            6                0.979735
               75             6              79            6                0.978144
               75             6              80            1                0.991497
               75             6              81            1                0.991400
               76             6              77            6                0.968289
               76             6              82            1                0.988112
               76             6              83            1                0.992232
               77             6              78            6                0.961499
               77             6              84            1                0.991429
               77             6              85            1                0.989782
               78             6              79            6                0.973987
               78             6              86            1                0.994906
               78             6              87            1                0.995156
               79             6              88            1                0.989130
               79             6              89            1                0.991984
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 2
     Number of atoms                     : 90
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 90
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     6.2024     6.0000    -0.2024     4.0083     3.6847     0.3236
  1   0     6.1577     6.0000    -0.1577     4.0051     3.6856     0.3195
  2   0     6.1529     6.0000    -0.1529     3.9995     3.6725     0.3270
  3   0     6.1715     6.0000    -0.1715     4.0300     3.7141     0.3159
  4   0     6.1364     6.0000    -0.1364     4.0000     3.6849     0.3151
  5   0     0.9119     1.0000     0.0881     0.9839     0.9330     0.0509
  6   0     0.9239     1.0000     0.0761     0.9849     0.9300     0.0549
  7   0     0.9025     1.0000     0.0975     0.9842     0.9326     0.0516
  8   0     0.9239     1.0000     0.0761     0.9850     0.9317     0.0533
  9   0     0.9634     1.0000     0.0366     1.0144     0.9566     0.0578
 10   0     0.8929     1.0000     0.1071     0.9778     0.9241     0.0537
 11   0     0.9249     1.0000     0.0751     0.9853     0.9328     0.0525
 12   0     0.9059     1.0000     0.0941     0.9852     0.9363     0.0489
 13   0     0.9011     1.0000     0.0989     0.9853     0.9362     0.0491
 14   0     0.9324     1.0000     0.0676     0.9909     0.9395     0.0514
 15   0     6.1447     6.0000    -0.1447     4.0110     3.6890     0.3220
 16   0     6.1899     6.0000    -0.1899     4.0130     3.6907     0.3223
 17   0     6.1458     6.0000    -0.1458     3.9792     3.6617     0.3175
 18   0     6.1559     6.0000    -0.1559     4.0132     3.6990     0.3142
 19   0     6.1821     6.0000    -0.1821     4.0101     3.6912     0.3189
 20   0     0.9044     1.0000     0.0956     0.9825     0.9294     0.0531
 21   0     0.9136     1.0000     0.0864     0.9841     0.9304     0.0537
 22   0     0.9259     1.0000     0.0741     0.9831     0.9296     0.0535
 23   0     0.9051     1.0000     0.0949     0.9826     0.9331     0.0495
 24   0     0.9425     1.0000     0.0575     0.9831     0.9284     0.0547
 25   0     0.9138     1.0000     0.0862     0.9835     0.9333     0.0502
 26   0     0.9150     1.0000     0.0850     0.9850     0.9344     0.0506
 27   0     0.9217     1.0000     0.0783     0.9824     0.9282     0.0542
 28   0     0.9111     1.0000     0.0889     0.9840     0.9321     0.0519
 29   0     0.9239     1.0000     0.0761     0.9819     0.9280     0.0539
 30   0     6.1554     6.0000    -0.1554     4.0073     3.6892     0.3181
 31   0     6.1960     6.0000    -0.1960     3.9756     3.6472     0.3284
 32   0     6.2499     6.0000    -0.2499     4.0231     3.6926     0.3305
 33   0     6.1494     6.0000    -0.1494     3.9831     3.6469     0.3362
 34   0     6.1356     6.0000    -0.1356     4.0547     3.7415     0.3132
 35   0     0.9099     1.0000     0.0901     0.9866     0.9340     0.0526
 36   0     0.9262     1.0000     0.0738     0.9863     0.9315     0.0548
 37   0     0.9030     1.0000     0.0970     0.9740     0.9204     0.0536
 38   0     0.9317     1.0000     0.0683     0.9835     0.9318     0.0517
 39   0     0.9099     1.0000     0.0901     0.9814     0.9290     0.0524
 40   0     0.8998     1.0000     0.1002     0.9702     0.9221     0.0481
 41   0     0.9129     1.0000     0.0871     0.9851     0.9318     0.0533
 42   0     0.9023     1.0000     0.0977     0.9831     0.9250     0.0581
 43   0     0.9118     1.0000     0.0882     0.9893     0.9390     0.0503
 44   0     0.9057     1.0000     0.0943     0.9933     0.9440     0.0493
 45   0     6.1637     6.0000    -0.1637     3.9967     3.6783     0.3184
 46   0     6.1635     6.0000    -0.1635     3.9929     3.6695     0.3234
 47   0     6.1663     6.0000    -0.1663     4.0342     3.7110     0.3232
 48   0     6.1801     6.0000    -0.1801     3.9725     3.6442     0.3283
 49   0     6.1644     6.0000    -0.1644     3.9898     3.6746     0.3152
 50   0     0.9118     1.0000     0.0882     0.9831     0.9330     0.0501
 51   0     0.9220     1.0000     0.0780     0.9822     0.9261     0.0561
 52   0     0.9136     1.0000     0.0864     0.9838     0.9301     0.0537
 53   0     0.9163     1.0000     0.0837     0.9883     0.9353     0.0530
 54   0     0.8963     1.0000     0.1037     0.9895     0.9418     0.0477
 55   0     0.9155     1.0000     0.0845     0.9891     0.9360     0.0531
 56   0     0.9112     1.0000     0.0888     0.9849     0.9324     0.0525
 57   0     0.9297     1.0000     0.0703     0.9887     0.9310     0.0577
 58   0     0.9233     1.0000     0.0767     0.9993     0.9497     0.0496
 59   0     0.9202     1.0000     0.0798     0.9833     0.9309     0.0524
 60   0     6.1426     6.0000    -0.1426     3.9973     3.6797     0.3176
 61   0     6.1576     6.0000    -0.1576     4.0007     3.6825     0.3182
 62   0     6.1968     6.0000    -0.1968     4.0042     3.6750     0.3292
 63   0     6.1904     6.0000    -0.1904     3.9944     3.6676     0.3268
 64   0     6.1987     6.0000    -0.1987     3.9986     3.6751     0.3235
 65   0     0.9159     1.0000     0.0841     0.9878     0.9359     0.0519
 66   0     0.9123     1.0000     0.0877     0.9864     0.9359     0.0505
 67   0     0.9154     1.0000     0.0846     0.9888     0.9381     0.0507
 68   0     0.9114     1.0000     0.0886     0.9853     0.9336     0.0517
 69   0     0.9131     1.0000     0.0869     0.9837     0.9293     0.0544
 70   0     0.9024     1.0000     0.0976     0.9845     0.9322     0.0523
 71   0     0.9103     1.0000     0.0897     0.9838     0.9309     0.0529
 72   0     0.9086     1.0000     0.0914     0.9873     0.9360     0.0513
 73   0     0.9203     1.0000     0.0797     0.9867     0.9332     0.0535
 74   0     0.9041     1.0000     0.0959     0.9804     0.9273     0.0531
 75   0     6.1524     6.0000    -0.1524     4.0114     3.6917     0.3197
 76   0     6.1918     6.0000    -0.1918     4.0164     3.6965     0.3199
 77   0     6.1632     6.0000    -0.1632     3.9907     3.6726     0.3181
 78   0     6.1794     6.0000    -0.1794     3.9988     3.6740     0.3248
 79   0     6.1732     6.0000    -0.1732     4.0117     3.6921     0.3196
 80   0     0.9216     1.0000     0.0784     0.9829     0.9265     0.0564
 81   0     0.9113     1.0000     0.0887     0.9835     0.9319     0.0516
 82   0     0.9047     1.0000     0.0953     0.9839     0.9320     0.0519
 83   0     0.9139     1.0000     0.0861     0.9823     0.9283     0.0540
 84   0     0.9185     1.0000     0.0815     0.9891     0.9364     0.0527
 85   0     0.9185     1.0000     0.0815     1.0000     0.9483     0.0517
 86   0     0.9148     1.0000     0.0852     0.9821     0.9287     0.0534
 87   0     0.9144     1.0000     0.0856     0.9831     0.9300     0.0531
 88   0     0.9071     1.0000     0.0929     0.9871     0.9347     0.0524
 89   0     0.9182     1.0000     0.0818     0.9853     0.9330     0.0523
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.907863
                0             6               4            6                0.904268
                0             6               5            1                0.957536
                0             6               6            1                0.950411
                1             6               2            6                0.906520
                1             6               7            1                0.946491
                1             6               8            1                0.948868
                2             6               3            6                0.905572
                2             6               9            1                0.955546
                2             6              10            1                0.933693
                3             6               4            6                0.915658
                3             6              11            1                0.956580
                3             6              12            1                0.955812
                4             6              13            1                0.943199
                4             6              14            1                0.955014
               15             6              16            6                0.904749
               15             6              19            6                0.918831
               15             6              20            1                0.946157
               15             6              21            1                0.947806
               16             6              17            6                0.891099
               16             6              22            1                0.951246
               16             6              23            1                0.952876
               17             6              18            6                0.913907
               17             6              24            1                0.952619
               17             6              25            1                0.951412
               18             6              19            6                0.913169
               18             6              26            1                0.950088
               18             6              27            1                0.952340
               19             6              28            1                0.949825
               19             6              29            1                0.957511
               30             6              31            6                0.887286
               30             6              34            6                0.935759
               30             6              35            1                0.951017
               30             6              36            1                0.949932
               31             6              32            6                0.912015
               31             6              37            1                0.933114
               31             6              38            1                0.958701
               32             6              33            6                0.881103
               32             6              39            1                0.947522
               32             6              40            1                0.959074
               33             6              34            6                0.911498
               33             6              41            1                0.956725
               33             6              42            1                0.937273
               34             6              43            1                0.957153
               34             6              44            1                0.945571
               45             6              46            6                0.906911
               45             6              49            6                0.905523
               45             6              50            1                0.955295
               45             6              51            1                0.947819
               46             6              47            6                0.910659
               46             6              52            1                0.948712
               46             6              53            1                0.952035
               47             6              48            6                0.903962
               47             6              54            1                0.954196
               47             6              55            1                0.953890
               48             6              49            6                0.888974
               48             6              56            1                0.952005
               48             6              57            1                0.945816
               49             6              58            1                0.961585
               49             6              59            1                0.950421
               60             6              61            6                0.908917
               60             6              64            6                0.911917
               60             6              65            1                0.948219
               60             6              66            1                0.952077
               61             6              62            6                0.909719
               61             6              67            1                0.953437
               61             6              68            1                0.946850
               62             6              63            6                0.899192
               62             6              69            1                0.948081
               62             6              70            1                0.947264
               63             6              64            6                0.899953
               63             6              71            1                0.950432
               63             6              72            1                0.953256
               64             6              73            1                0.954802
               64             6              74            1                0.943962
               75             6              76            6                0.919635
               75             6              79            6                0.915530
               75             6              80            1                0.946056
               75             6              81            1                0.950580
               76             6              77            6                0.907290
               76             6              82            1                0.946642
               76             6              83            1                0.948918
               77             6              78            6                0.898604
               77             6              84            1                0.949431
               77             6              85            1                0.949509
               78             6              79            6                0.911099
               78             6              86            1                0.952302
               78             6              87            1                0.952603
               79             6              88            1                0.947326
               79             6              89            1                0.950577
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 3
     Number of atoms                     : 90
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 90
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     6.2464     6.0000    -0.2464     3.9812     3.6618     0.3194
  1   0     6.2094     6.0000    -0.2094     3.9946     3.6795     0.3151
  2   0     6.2035     6.0000    -0.2035     3.9957     3.6731     0.3226
  3   0     6.2202     6.0000    -0.2202     4.0099     3.6980     0.3119
  4   0     6.1895     6.0000    -0.1895     3.9825     3.6713     0.3112
  5   0     0.8856     1.0000     0.1144     0.9748     0.9251     0.0497
  6   0     0.8973     1.0000     0.1027     0.9776     0.9239     0.0537
  7   0     0.8792     1.0000     0.1208     0.9778     0.9273     0.0505
  8   0     0.8986     1.0000     0.1014     0.9755     0.9233     0.0522
  9   0     0.9327     1.0000     0.0673     1.0066     0.9503     0.0563
 10   0     0.8749     1.0000     0.1251     0.9733     0.9205     0.0528
 11   0     0.8991     1.0000     0.1009     0.9784     0.9270     0.0514
 12   0     0.8821     1.0000     0.1179     0.9771     0.9293     0.0478
 13   0     0.8801     1.0000     0.1199     0.9791     0.9310     0.0481
 14   0     0.9055     1.0000     0.0945     0.9816     0.9312     0.0504
 15   0     6.1969     6.0000    -0.1969     3.9967     3.6789     0.3178
 16   0     6.2429     6.0000    -0.2429     3.9992     3.6810     0.3182
 17   0     6.2076     6.0000    -0.2076     3.9647     3.6514     0.3133
 18   0     6.2014     6.0000    -0.2014     3.9791     3.6693     0.3098
 19   0     6.2332     6.0000    -0.2332     3.9863     3.6716     0.3147
 20   0     0.8826     1.0000     0.1174     0.9759     0.9238     0.0521
 21   0     0.8893     1.0000     0.1107     0.9787     0.9261     0.0526
 22   0     0.8975     1.0000     0.1025     0.9770     0.9248     0.0522
 23   0     0.8799     1.0000     0.1201     0.9748     0.9264     0.0484
 24   0     0.9069     1.0000     0.0931     0.9751     0.9220     0.0531
 25   0     0.8888     1.0000     0.1112     0.9765     0.9275     0.0490
 26   0     0.8893     1.0000     0.1107     0.9794     0.9300     0.0494
 27   0     0.8963     1.0000     0.1037     0.9755     0.9224     0.0531
 28   0     0.8856     1.0000     0.1144     0.9772     0.9265     0.0507
 29   0     0.8963     1.0000     0.1037     0.9729     0.9202     0.0527
 30   0     6.2031     6.0000    -0.2031     3.9895     3.6761     0.3134
 31   0     6.2448     6.0000    -0.2448     3.9507     3.6269     0.3238
 32   0     6.2993     6.0000    -0.2993     4.0018     3.6757     0.3261
 33   0     6.1961     6.0000    -0.1961     3.9713     3.6400     0.3313
 34   0     6.1976     6.0000    -0.1976     4.0421     3.7328     0.3093
 35   0     0.8864     1.0000     0.1136     0.9803     0.9288     0.0515
 36   0     0.8991     1.0000     0.1009     0.9794     0.9258     0.0536
 37   0     0.8793     1.0000     0.1207     0.9697     0.9175     0.0522
 38   0     0.9007     1.0000     0.0993     0.9744     0.9241     0.0503
 39   0     0.8836     1.0000     0.1164     0.9748     0.9237     0.0511
 40   0     0.8710     1.0000     0.1290     0.9617     0.9149     0.0468
 41   0     0.8899     1.0000     0.1101     0.9785     0.9263     0.0522
 42   0     0.8809     1.0000     0.1191     0.9775     0.9205     0.0570
 43   0     0.8872     1.0000     0.1128     0.9812     0.9320     0.0492
 44   0     0.8811     1.0000     0.1189     0.9876     0.9394     0.0482
 45   0     6.2154     6.0000    -0.2154     3.9768     3.6628     0.3140
 46   0     6.2081     6.0000    -0.2081     3.9771     3.6580     0.3191
 47   0     6.2189     6.0000    -0.2189     4.0160     3.6966     0.3194
 48   0     6.2303     6.0000    -0.2303     3.9751     3.6515     0.3236
 49   0     6.2177     6.0000    -0.2177     3.9712     3.6602     0.3110
 50   0     0.8874     1.0000     0.1126     0.9769     0.9278     0.0491
 51   0     0.8944     1.0000     0.1056     0.9738     0.9189     0.0549
 52   0     0.8916     1.0000     0.1084     0.9770     0.9243     0.0527
 53   0     0.8918     1.0000     0.1082     0.9808     0.9289     0.0519
 54   0     0.8747     1.0000     0.1253     0.9816     0.9349     0.0467
 55   0     0.8889     1.0000     0.1111     0.9793     0.9274     0.0519
 56   0     0.8869     1.0000     0.1131     0.9780     0.9266     0.0514
 57   0     0.9018     1.0000     0.0982     0.9793     0.9230     0.0563
 58   0     0.8961     1.0000     0.1039     0.9901     0.9417     0.0484
 59   0     0.8937     1.0000     0.1063     0.9759     0.9248     0.0511
 60   0     6.1994     6.0000    -0.1994     3.9823     3.6686     0.3137
 61   0     6.2071     6.0000    -0.2071     3.9823     3.6681     0.3142
 62   0     6.2395     6.0000    -0.2395     3.9946     3.6697     0.3249
 63   0     6.2392     6.0000    -0.2392     3.9846     3.6618     0.3228
 64   0     6.2440     6.0000    -0.2440     3.9867     3.6676     0.3191
 65   0     0.8908     1.0000     0.1092     0.9784     0.9276     0.0508
 66   0     0.8872     1.0000     0.1128     0.9810     0.9316     0.0494
 67   0     0.8903     1.0000     0.1097     0.9807     0.9311     0.0496
 68   0     0.8888     1.0000     0.1112     0.9782     0.9275     0.0507
 69   0     0.8892     1.0000     0.1108     0.9752     0.9218     0.0534
 70   0     0.8805     1.0000     0.1195     0.9765     0.9252     0.0513
 71   0     0.8856     1.0000     0.1144     0.9751     0.9233     0.0518
 72   0     0.8841     1.0000     0.1159     0.9775     0.9272     0.0503
 73   0     0.8929     1.0000     0.1071     0.9779     0.9256     0.0523
 74   0     0.8815     1.0000     0.1185     0.9729     0.9208     0.0521
 75   0     6.2038     6.0000    -0.2038     3.9966     3.6812     0.3154
 76   0     6.2389     6.0000    -0.2389     4.0088     3.6934     0.3154
 77   0     6.2188     6.0000    -0.2188     3.9902     3.6762     0.3140
 78   0     6.2264     6.0000    -0.2264     3.9825     3.6618     0.3207
 79   0     6.2202     6.0000    -0.2202     3.9928     3.6773     0.3155
 80   0     0.8951     1.0000     0.1049     0.9742     0.9189     0.0553
 81   0     0.8880     1.0000     0.1120     0.9764     0.9258     0.0506
 82   0     0.8805     1.0000     0.1195     0.9758     0.9250     0.0508
 83   0     0.8903     1.0000     0.1097     0.9742     0.9212     0.0530
 84   0     0.8936     1.0000     0.1064     0.9801     0.9285     0.0516
 85   0     0.8907     1.0000     0.1093     0.9902     0.9397     0.0505
 86   0     0.8902     1.0000     0.1098     0.9739     0.9215     0.0524
 87   0     0.8890     1.0000     0.1110     0.9748     0.9228     0.0520
 88   0     0.8841     1.0000     0.1159     0.9788     0.9274     0.0514
 89   0     0.8937     1.0000     0.1063     0.9769     0.9256     0.0513
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.919496
                0             6               4            6                0.910652
                0             6               5            1                0.944092
                0             6               6            1                0.934221
                1             6               2            6                0.919525
                1             6               7            1                0.932799
                1             6               8            1                0.933569
                2             6               3            6                0.918700
                2             6               9            1                0.942970
                2             6              10            1                0.919075
                3             6               4            6                0.919234
                3             6              11            1                0.943884
                3             6              12            1                0.943299
                4             6              13            1                0.932823
                4             6              14            1                0.942354
               15             6              16            6                0.915252
               15             6              19            6                0.927242
               15             6              20            1                0.931570
               15             6              21            1                0.934750
               16             6              17            6                0.896026
               16             6              22            1                0.938708
               16             6              23            1                0.941789
               17             6              18            6                0.917303
               17             6              24            1                0.942102
               17             6              25            1                0.938538
               18             6              19            6                0.916621
               18             6              26            1                0.939073
               18             6              27            1                0.937145
               19             6              28            1                0.937401
               19             6              29            1                0.943125
               30             6              31            6                0.899801
               30             6              34            6                0.945891
               30             6              35            1                0.934504
               30             6              36            1                0.936011
               31             6              32            6                0.907439
               31             6              37            1                0.916897
               31             6              38            1                0.948124
               32             6              33            6                0.894598
               32             6              39            1                0.935245
               32             6              40            1                0.945785
               33             6              34            6                0.922469
               33             6              41            1                0.944398
               33             6              42            1                0.917491
               34             6              43            1                0.944428
               34             6              44            1                0.932186
               45             6              46            6                0.921735
               45             6              49            6                0.904282
               45             6              50            1                0.944718
               45             6              51            1                0.931291
               46             6              47            6                0.914026
               46             6              52            1                0.934022
               46             6              53            1                0.939924
               47             6              48            6                0.915287
               47             6              54            1                0.942758
               47             6              55            1                0.939458
               48             6              49            6                0.904813
               48             6              56            1                0.939782
               48             6              57            1                0.931080
               49             6              58            1                0.948748
               49             6              59            1                0.938486
               60             6              61            6                0.911433
               60             6              64            6                0.922835
               60             6              65            1                0.933701
               60             6              66            1                0.943222
               61             6              62            6                0.923108
               61             6              67            1                0.941686
               61             6              68            1                0.934014
               62             6              63            6                0.908487
               62             6              69            1                0.934667
               62             6              70            1                0.934006
               63             6              64            6                0.911794
               63             6              71            1                0.938026
               63             6              72            1                0.940361
               64             6              73            1                0.940934
               64             6              74            1                0.930108
               75             6              76            6                0.934033
               75             6              79            6                0.923659
               75             6              80            1                0.929605
               75             6              81            1                0.937001
               76             6              77            6                0.919486
               76             6              82            1                0.933298
               76             6              83            1                0.933790
               77             6              78            6                0.910451
               77             6              84            1                0.936950
               77             6              85            1                0.936689
               78             6              79            6                0.918965
               78             6              86            1                0.937842
               78             6              87            1                0.938547
               79             6              88            1                0.933034
               79             6              89            1                0.937468
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.2167435698
        Correlation Energy:       -5.0659805566
        Total MP2 Energy:      -1176.2827241264
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 1
   prop. index: 1
       Filename                          : MyMol.scfp 
       Do Dipole Moment Calculation      : true 
       Do Quadrupole Moment Calculation  : false 
       Do Polarizability Calculation     : false 
** Dipole moment part of electric properties **
        Magnitude of dipole moment (Debye) :        0.3436607305
        Electronic Contribution:
                  0    
      0      -0.597572
      1       0.290979
      2       0.134560
        Nuclear Contribution:
                  0    
      0       0.554304
      1      -0.377569
      2      -0.040167
        Total Dipole moment:
                  0    
      0      -0.043268
      1      -0.086590
      2       0.094393
# -----------------------------------------------------------
$ MP2_Electric_Properties
   description: The MP2 Calculated Electric Properties
   geom. index: 1
   prop. index: 1
       Filename                          : MyMol.pmp2ur 
       Do Dipole Moment Calculation      : true 
       Do Quadrupole Moment Calculation  : false 
       Do Polarizability Calculation     : false 
** Dipole moment part of electric properties **
        Magnitude of dipole moment (Debye) :        0.3457158834
        Electronic Contribution:
                  0    
      0      -0.597274
      1       0.290014
      2       0.134966
        Nuclear Contribution:
                  0    
      0       0.554304
      1      -0.377569
      2      -0.040167
        Total Dipole moment:
                  0    
      0      -0.042970
      1      -0.087556
      2       0.094799
# -----------------------------------------------------------
$ MP2_Electric_Properties
   description: The MP2 Calculated Electric Properties
   geom. index: 1
   prop. index: 2
       Filename                          : MyMol.pmp2re 
       Do Dipole Moment Calculation      : true 
       Do Quadrupole Moment Calculation  : false 
       Do Polarizability Calculation     : false 
** Dipole moment part of electric properties **
        Magnitude of dipole moment (Debye) :        0.3243841827
        Electronic Contribution:
                  0    
      0      -0.576404
      1       0.291237
      2       0.131519
        Nuclear Contribution:
                  0    
      0       0.554304
      1      -0.377569
      2      -0.040167
        Total Dipole moment:
                  0    
      0      -0.022100
      1      -0.086332
      2       0.091352
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     16.830000000000   16.270000000000   21.320000000000
               1 C     18.130000000000   16.680000000000   20.680000000000
               2 C     19.180000000000   15.970000000000   21.530000000000
               3 C     18.430000000000   14.970000000000   22.480000000000
               4 C     16.950000000000   14.990000000000   22.210000000000
               5 H     16.020000000000   16.120000000000   20.630000000000
               6 H     16.510000000000   17.150000000000   21.920000000000
               7 H     18.260000000000   17.770000000000   20.550000000000
               8 H     18.080000000000   16.240000000000   19.670000000000
               9 H     19.590000000000   16.760000000000   22.180000000000
              10 H     20.070000000000   15.570000000000   20.930000000000
              11 H     18.500000000000   15.290000000000   23.510000000000
              12 H     18.700000000000   13.960000000000   22.460000000000
              13 H     16.380000000000   14.980000000000   23.120000000000
              14 H     16.690000000000   14.210000000000   21.520000000000
              15 C     22.860000000000   17.520000000000   20.580000000000
              16 C     22.140000000000   18.730000000000   21.220000000000
              17 C     22.160000000000   18.520000000000   22.750000000000
              18 C     23.020000000000   17.350000000000   23.070000000000
              19 C     23.390000000000   16.710000000000   21.750000000000
              20 H     23.700000000000   17.840000000000   19.890000000000
              21 H     22.130000000000   16.900000000000   20.000000000000
              22 H     21.090000000000   18.800000000000   20.930000000000
              23 H     22.560000000000   19.690000000000   21.050000000000
              24 H     21.150000000000   18.290000000000   23.090000000000
              25 H     22.500000000000   19.350000000000   23.330000000000
              26 H     22.550000000000   16.600000000000   23.670000000000
              27 H     24.000000000000   17.660000000000   23.540000000000
              28 H     23.170000000000   15.640000000000   21.730000000000
              29 H     24.490000000000   16.750000000000   21.690000000000
              30 C     17.350000000000   19.610000000000   24.950000000000
              31 C     18.640000000000   19.070000000000   24.370000000000
              32 C     19.840000000000   19.860000000000   24.960000000000
              33 C     19.190000000000   20.660000000000   26.120000000000
              34 C     17.650000000000   20.350000000000   26.200000000000
              35 H     16.660000000000   18.740000000000   25.000000000000
              36 H     16.960000000000   20.360000000000   24.220000000000
              37 H     18.730000000000   18.900000000000   23.270000000000
              38 H     18.680000000000   18.120000000000   24.810000000000
              39 H     20.330000000000   20.470000000000   24.200000000000
              40 H     20.570000000000   19.170000000000   25.250000000000
              41 H     19.280000000000   21.730000000000   25.840000000000
              42 H     19.900000000000   20.410000000000   27.040000000000
              43 H     17.200000000000   21.330000000000   26.160000000000
              44 H     17.350000000000   19.760000000000   27.030000000000
              45 C     20.230000000000   22.800000000000   19.870000000000
              46 C     18.890000000000   23.380000000000   19.600000000000
              47 C     17.830000000000   22.900000000000   20.720000000000
              48 C     18.610000000000   21.760000000000   21.440000000000
              49 C     20.020000000000   21.630000000000   20.850000000000
              50 H     20.890000000000   23.580000000000   20.180000000000
              51 H     20.680000000000   22.330000000000   18.920000000000
              52 H     18.600000000000   23.020000000000   18.580000000000
              53 H     19.060000000000   24.470000000000   19.600000000000
              54 H     16.880000000000   22.640000000000   20.380000000000
              55 H     17.660000000000   23.720000000000   21.440000000000
              56 H     18.030000000000   20.840000000000   21.380000000000
              57 H     18.760000000000   21.960000000000   22.560000000000
              58 H     20.160000000000   20.730000000000   20.380000000000
              59 H     20.810000000000   21.640000000000   21.590000000000
              60 C     18.320000000000   25.270000000000   26.250000000000
              61 C     19.590000000000   26.120000000000   26.620000000000
              62 C     20.540000000000   26.070000000000   25.420000000000
              63 C     19.660000000000   25.500000000000   24.190000000000
              64 C     18.230000000000   25.230000000000   24.740000000000
              65 H     17.450000000000   25.780000000000   26.670000000000
              66 H     18.390000000000   24.300000000000   26.690000000000
              67 H     19.930000000000   25.600000000000   27.490000000000
              68 H     19.330000000000   27.160000000000   26.850000000000
              69 H     21.400000000000   25.380000000000   25.660000000000
              70 H     21.030000000000   27.020000000000   25.120000000000
              71 H     20.120000000000   24.600000000000   23.760000000000
              72 H     19.670000000000   26.190000000000   23.360000000000
              73 H     17.870000000000   24.240000000000   24.450000000000
              74 H     17.440000000000   25.900000000000   24.300000000000
              75 C     18.120000000000   16.380000000000   30.080000000000
              76 C     18.040000000000   17.460000000000   29.050000000000
              77 C     19.430000000000   17.620000000000   28.430000000000
              78 C     20.260000000000   16.420000000000   28.960000000000
              79 C     19.350000000000   15.500000000000   29.790000000000
              80 H     17.180000000000   15.710000000000   30.020000000000
              81 H     18.150000000000   16.740000000000   31.110000000000
              82 H     17.620000000000   18.340000000000   29.560000000000
              83 H     17.260000000000   17.130000000000   28.310000000000
              84 H     19.920000000000   18.510000000000   28.830000000000
              85 H     19.520000000000   17.700000000000   27.360000000000
              86 H     21.130000000000   16.770000000000   29.560000000000
              87 H     20.730000000000   15.830000000000   28.150000000000
              88 H     19.880000000000   15.110000000000   30.690000000000
              89 H     19.100000000000   14.630000000000   29.170000000000
