-------------------------------------------------------------
----------------------- !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:    -1171.1982457742
# -----------------------------------------------------------
$ 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     6.1967     6.0000    -0.1967     3.8942     3.8942     0.0000
  1   0     6.1190     6.0000    -0.1190     3.8974     3.8974    -0.0000
  2   0     6.1994     6.0000    -0.1994     3.8844     3.8844    -0.0000
  3   0     6.1598     6.0000    -0.1598     3.8909     3.8909     0.0000
  4   0     6.1671     6.0000    -0.1671     3.8734     3.8734     0.0000
  5   0     0.9026     1.0000     0.0974     0.9775     0.9775     0.0000
  6   0     0.9403     1.0000     0.0597     0.9833     0.9833     0.0000
  7   0     0.9137     1.0000     0.0863     0.9811     0.9811     0.0000
  8   0     0.9141     1.0000     0.0859     0.9755     0.9755     0.0000
  9   0     0.8938     1.0000     0.1062     0.9670     0.9670    -0.0000
 10   0     0.9279     1.0000     0.0721     0.9764     0.9764     0.0000
 11   0     0.9250     1.0000     0.0750     0.9795     0.9795     0.0000
 12   0     0.8994     1.0000     0.1006     0.9679     0.9679     0.0000
 13   0     0.9126     1.0000     0.0874     0.9697     0.9697     0.0000
 14   0     0.9338     1.0000     0.0662     0.9829     0.9829     0.0000
 15   0     6.1189     6.0000    -0.1189     3.9249     3.9249     0.0000
 16   0     6.1988     6.0000    -0.1988     3.8721     3.8721    -0.0000
 17   0     6.2071     6.0000    -0.2071     3.8718     3.8718     0.0000
 18   0     6.1289     6.0000    -0.1289     3.8761     3.8761     0.0000
 19   0     6.1853     6.0000    -0.1853     3.9048     3.9048     0.0000
 20   0     0.9127     1.0000     0.0873     0.9734     0.9734     0.0000
 21   0     0.9131     1.0000     0.0869     0.9776     0.9776    -0.0000
 22   0     0.9192     1.0000     0.0808     0.9689     0.9689    -0.0000
 23   0     0.8987     1.0000     0.1013     0.9719     0.9719    -0.0000
 24   0     0.9170     1.0000     0.0830     0.9719     0.9719     0.0000
 25   0     0.9086     1.0000     0.0914     0.9740     0.9740     0.0000
 26   0     0.9211     1.0000     0.0789     0.9775     0.9775     0.0000
 27   0     0.9266     1.0000     0.0734     0.9710     0.9710     0.0000
 28   0     0.9108     1.0000     0.0892     0.9708     0.9708     0.0000
 29   0     0.9253     1.0000     0.0747     0.9740     0.9740     0.0000
 30   0     6.2291     6.0000    -0.2291     3.9197     3.9197     0.0000
 31   0     6.1410     6.0000    -0.1410     3.8655     3.8655     0.0000
 32   0     6.2004     6.0000    -0.2004     3.9156     3.9156     0.0000
 33   0     6.1849     6.0000    -0.1849     3.8927     3.8927     0.0000
 34   0     6.1274     6.0000    -0.1274     3.8690     3.8690     0.0000
 35   0     0.9150     1.0000     0.0850     0.9694     0.9694     0.0000
 36   0     0.9038     1.0000     0.0962     0.9712     0.9712     0.0000
 37   0     0.8974     1.0000     0.1026     0.9710     0.9710     0.0000
 38   0     0.9173     1.0000     0.0827     0.9697     0.9697    -0.0000
 39   0     0.9131     1.0000     0.0869     0.9758     0.9758     0.0000
 40   0     0.9128     1.0000     0.0872     0.9711     0.9711     0.0000
 41   0     0.9004     1.0000     0.0996     0.9606     0.9606    -0.0000
 42   0     0.9158     1.0000     0.0842     0.9650     0.9650    -0.0000
 43   0     0.9169     1.0000     0.0831     0.9765     0.9765    -0.0000
 44   0     0.9159     1.0000     0.0841     0.9749     0.9749     0.0000
 45   0     6.1415     6.0000    -0.1415     3.8571     3.8571    -0.0000
 46   0     6.1840     6.0000    -0.1840     3.8946     3.8946     0.0000
 47   0     6.1692     6.0000    -0.1692     3.8781     3.8781    -0.0000
 48   0     6.1524     6.0000    -0.1524     3.8898     3.8898     0.0000
 49   0     6.1766     6.0000    -0.1766     3.8922     3.8922     0.0000
 50   0     0.9253     1.0000     0.0747     0.9774     0.9774    -0.0000
 51   0     0.9153     1.0000     0.0847     0.9748     0.9748    -0.0000
 52   0     0.9233     1.0000     0.0767     0.9810     0.9810     0.0000
 53   0     0.9107     1.0000     0.0893     0.9729     0.9729     0.0000
 54   0     0.9235     1.0000     0.0765     0.9775     0.9775     0.0000
 55   0     0.9112     1.0000     0.0888     0.9797     0.9797    -0.0000
 56   0     0.9202     1.0000     0.0798     0.9811     0.9811     0.0000
 57   0     0.9129     1.0000     0.0871     0.9748     0.9748     0.0000
 58   0     0.9071     1.0000     0.0929     0.9755     0.9755     0.0000
 59   0     0.9264     1.0000     0.0736     0.9832     0.9832     0.0000
 60   0     6.1595     6.0000    -0.1595     3.9153     3.9153    -0.0000
 61   0     6.1066     6.0000    -0.1066     3.8538     3.8538    -0.0000
 62   0     6.1682     6.0000    -0.1682     3.8867     3.8867     0.0000
 63   0     6.1826     6.0000    -0.1826     3.9085     3.9085    -0.0000
 64   0     6.1450     6.0000    -0.1450     3.8937     3.8937    -0.0000
 65   0     0.9034     1.0000     0.0966     0.9762     0.9762    -0.0000
 66   0     0.9304     1.0000     0.0696     0.9837     0.9837    -0.0000
 67   0     0.9653     1.0000     0.0347     1.0155     1.0155    -0.0000
 68   0     0.9160     1.0000     0.0840     0.9800     0.9800     0.0000
 69   0     0.9248     1.0000     0.0752     0.9772     0.9772     0.0000
 70   0     0.9286     1.0000     0.0714     0.9825     0.9825     0.0000
 71   0     0.9230     1.0000     0.0770     0.9742     0.9742     0.0000
 72   0     0.9181     1.0000     0.0819     0.9762     0.9762     0.0000
 73   0     0.9119     1.0000     0.0881     0.9754     0.9754    -0.0000
 74   0     0.9247     1.0000     0.0753     0.9776     0.9776    -0.0000
 75   0     6.1058     6.0000    -0.1058     3.8723     3.8723     0.0000
 76   0     6.2132     6.0000    -0.2132     3.9018     3.9018    -0.0000
 77   0     6.1620     6.0000    -0.1620     3.8930     3.8930     0.0000
 78   0     6.1066     6.0000    -0.1066     3.8656     3.8656     0.0000
 79   0     6.2011     6.0000    -0.2011     3.9223     3.9223     0.0000
 80   0     0.9203     1.0000     0.0797     0.9795     0.9795     0.0000
 81   0     0.9224     1.0000     0.0776     0.9800     0.9800     0.0000
 82   0     0.9260     1.0000     0.0740     0.9749     0.9749     0.0000
 83   0     0.9194     1.0000     0.0806     0.9793     0.9793    -0.0000
 84   0     0.9321     1.0000     0.0679     0.9755     0.9755     0.0000
 85   0     0.9132     1.0000     0.0868     0.9745     0.9745     0.0000
 86   0     0.9245     1.0000     0.0755     0.9778     0.9778    -0.0000
 87   0     0.9254     1.0000     0.0746     0.9768     0.9768    -0.0000
 88   0     0.9219     1.0000     0.0781     0.9753     0.9753     0.0000
 89   0     0.9104     1.0000     0.0896     0.9791     0.9791     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                0.970323
                0             6               4            6                0.974644
                0             6               5            1                0.987492
                0             6               6            1                0.995834
                1             6               2            6                0.971698
                1             6               7            1                0.986326
                1             6               8            1                0.996315
                2             6               3            6                0.970544
                2             6               9            1                0.977053
                2             6              10            1                1.003364
                3             6               4            6                0.958509
                3             6              11            1                0.998120
                3             6              12            1                0.991476
                4             6              13            1                0.981727
                4             6              14            1                0.992351
               15             6              16            6                0.976049
               15             6              19            6                0.986648
               15             6              20            1                0.991191
               15             6              21            1                0.991121
               16             6              17            6                0.955255
               16             6              22            1                0.990892
               16             6              23            1                0.988562
               17             6              18            6                0.968823
               17             6              24            1                0.989772
               17             6              25            1                0.989991
               18             6              19            6                0.962763
               18             6              26            1                0.995797
               18             6              27            1                0.997970
               19             6              28            1                0.990226
               19             6              29            1                1.003171
               30             6              31            6                0.967909
               30             6              34            6                0.976765
               30             6              35            1                0.992646
               30             6              36            1                0.986130
               31             6              32            6                0.972633
               31             6              37            1                0.993503
               31             6              38            1                0.998693
               32             6              33            6                0.964235
               32             6              39            1                0.992988
               32             6              40            1                0.997207
               33             6              34            6                0.967903
               33             6              41            1                0.996358
               33             6              42            1                0.993204
               34             6              43            1                0.988692
               34             6              44            1                0.986609
               45             6              46            6                0.966844
               45             6              49            6                0.958858
               45             6              50            1                0.998774
               45             6              51            1                0.982810
               46             6              47            6                0.966166
               46             6              52            1                0.993009
               46             6              53            1                0.987222
               47             6              48            6                0.964904
               47             6              54            1                0.994056
               47             6              55            1                0.987277
               48             6              49            6                0.973435
               48             6              56            1                0.992519
               48             6              57            1                0.988418
               49             6              58            1                0.982621
               49             6              59            1                1.002817
               60             6              61            6                0.964569
               60             6              64            6                0.979396
               60             6              65            1                0.985903
               60             6              66            1                0.997010
               61             6              62            6                0.956313
               61             6              67            1                0.999074
               61             6              68            1                0.989681
               62             6              63            6                0.972585
               62             6              69            1                0.996884
               62             6              70            1                0.989234
               63             6              64            6                0.971051
               63             6              71            1                0.996488
               63             6              72            1                0.994044
               64             6              73            1                0.987609
               64             6              74            1                0.992899
               75             6              76            6                0.967599
               75             6              79            6                0.981290
               75             6              80            1                0.989062
               75             6              81            1                0.989978
               76             6              77            6                0.968013
               76             6              82            1                0.996597
               76             6              83            1                0.990893
               77             6              78            6                0.966674
               77             6              84            1                0.999001
               77             6              85            1                0.988788
               78             6              79            6                0.966183
               78             6              86            1                0.999060
               78             6              87            1                0.991553
               79             6              88            1                0.991961
               79             6              89            1                0.989322
# -----------------------------------------------------------
$ 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     6.2046     6.0000    -0.2046     4.0086     3.6753     0.3333
  1   0     6.1266     6.0000    -0.1266     4.0036     3.6841     0.3195
  2   0     6.2072     6.0000    -0.2072     3.9978     3.6634     0.3344
  3   0     6.1677     6.0000    -0.1677     4.0010     3.6779     0.3231
  4   0     6.1741     6.0000    -0.1741     3.9842     3.6641     0.3201
  5   0     0.8987     1.0000     0.1013     0.9865     0.9344     0.0521
  6   0     0.9363     1.0000     0.0637     0.9937     0.9358     0.0579
  7   0     0.9099     1.0000     0.0901     0.9903     0.9391     0.0512
  8   0     0.9103     1.0000     0.0897     0.9850     0.9335     0.0515
  9   0     0.8901     1.0000     0.1099     0.9758     0.9222     0.0536
 10   0     0.9241     1.0000     0.0759     0.9864     0.9310     0.0554
 11   0     0.9213     1.0000     0.0787     0.9894     0.9363     0.0531
 12   0     0.8955     1.0000     0.1045     0.9766     0.9265     0.0501
 13   0     0.9086     1.0000     0.0914     0.9792     0.9298     0.0494
 14   0     0.9298     1.0000     0.0702     0.9929     0.9406     0.0523
 15   0     6.1269     6.0000    -0.1269     4.0291     3.7199     0.3092
 16   0     6.2064     6.0000    -0.2064     3.9846     3.6623     0.3223
 17   0     6.2154     6.0000    -0.2154     3.9881     3.6544     0.3337
 18   0     6.1368     6.0000    -0.1368     3.9821     3.6709     0.3112
 19   0     6.1932     6.0000    -0.1932     4.0146     3.6973     0.3173
 20   0     0.9089     1.0000     0.0911     0.9826     0.9304     0.0522
 21   0     0.9091     1.0000     0.0909     0.9866     0.9359     0.0507
 22   0     0.9149     1.0000     0.0851     0.9782     0.9238     0.0544
 23   0     0.8950     1.0000     0.1050     0.9810     0.9301     0.0509
 24   0     0.9127     1.0000     0.0873     0.9812     0.9272     0.0540
 25   0     0.9048     1.0000     0.0952     0.9834     0.9310     0.0524
 26   0     0.9171     1.0000     0.0829     0.9868     0.9375     0.0493
 27   0     0.9227     1.0000     0.0773     0.9808     0.9298     0.0510
 28   0     0.9069     1.0000     0.0931     0.9800     0.9274     0.0526
 29   0     0.9215     1.0000     0.0785     0.9837     0.9310     0.0527
 30   0     6.2367     6.0000    -0.2367     4.0351     3.6961     0.3390
 31   0     6.1490     6.0000    -0.1490     3.9785     3.6532     0.3253
 32   0     6.2080     6.0000    -0.2080     4.0268     3.7033     0.3235
 33   0     6.1935     6.0000    -0.1935     4.0075     3.6794     0.3281
 34   0     6.1347     6.0000    -0.1347     3.9791     3.6500     0.3291
 35   0     0.9113     1.0000     0.0887     0.9792     0.9235     0.0557
 36   0     0.9001     1.0000     0.0999     0.9804     0.9229     0.0575
 37   0     0.8935     1.0000     0.1065     0.9798     0.9297     0.0501
 38   0     0.9133     1.0000     0.0867     0.9793     0.9246     0.0547
 39   0     0.9094     1.0000     0.0906     0.9853     0.9335     0.0518
 40   0     0.9089     1.0000     0.0911     0.9802     0.9293     0.0509
 41   0     0.8960     1.0000     0.1040     0.9691     0.9202     0.0489
 42   0     0.9116     1.0000     0.0884     0.9748     0.9214     0.0534
 43   0     0.9132     1.0000     0.0868     0.9866     0.9338     0.0528
 44   0     0.9120     1.0000     0.0880     0.9847     0.9321     0.0526
 45   0     6.1498     6.0000    -0.1498     3.9671     3.6436     0.3235
 46   0     6.1916     6.0000    -0.1916     4.0059     3.6807     0.3252
 47   0     6.1763     6.0000    -0.1763     3.9878     3.6624     0.3254
 48   0     6.1600     6.0000    -0.1600     3.9981     3.6789     0.3192
 49   0     6.1840     6.0000    -0.1840     4.0023     3.6754     0.3269
 50   0     0.9213     1.0000     0.0787     0.9869     0.9343     0.0526
 51   0     0.9115     1.0000     0.0885     0.9842     0.9320     0.0522
 52   0     0.9199     1.0000     0.0801     0.9913     0.9414     0.0499
 53   0     0.9068     1.0000     0.0932     0.9822     0.9297     0.0525
 54   0     0.9198     1.0000     0.0802     0.9874     0.9328     0.0546
 55   0     0.9074     1.0000     0.0926     0.9890     0.9379     0.0511
 56   0     0.9164     1.0000     0.0836     0.9905     0.9402     0.0503
 57   0     0.9091     1.0000     0.0909     0.9841     0.9329     0.0512
 58   0     0.9034     1.0000     0.0966     0.9849     0.9332     0.0517
 59   0     0.9226     1.0000     0.0774     0.9930     0.9424     0.0506
 60   0     6.1677     6.0000    -0.1677     4.0250     3.6973     0.3277
 61   0     6.1127     6.0000    -0.1127     3.9587     3.6410     0.3177
 62   0     6.1760     6.0000    -0.1760     3.9966     3.6745     0.3221
 63   0     6.1905     6.0000    -0.1905     4.0180     3.6955     0.3225
 64   0     6.1527     6.0000    -0.1527     4.0009     3.6815     0.3194
 65   0     0.8995     1.0000     0.1005     0.9849     0.9334     0.0515
 66   0     0.9265     1.0000     0.0735     0.9935     0.9379     0.0556
 67   0     0.9625     1.0000     0.0375     1.0280     0.9707     0.0573
 68   0     0.9120     1.0000     0.0880     0.9894     0.9381     0.0513
 69   0     0.9209     1.0000     0.0791     0.9868     0.9348     0.0520
 70   0     0.9245     1.0000     0.0755     0.9920     0.9397     0.0523
 71   0     0.9191     1.0000     0.0809     0.9839     0.9309     0.0530
 72   0     0.9142     1.0000     0.0858     0.9856     0.9333     0.0523
 73   0     0.9081     1.0000     0.0919     0.9845     0.9331     0.0514
 74   0     0.9209     1.0000     0.0791     0.9874     0.9343     0.0531
 75   0     6.1142     6.0000    -0.1142     3.9811     3.6580     0.3231
 76   0     6.2209     6.0000    -0.2209     4.0145     3.6906     0.3239
 77   0     6.1691     6.0000    -0.1691     3.9991     3.6885     0.3106
 78   0     6.1150     6.0000    -0.1150     3.9717     3.6609     0.3108
 79   0     6.2082     6.0000    -0.2082     4.0315     3.7070     0.3245
 80   0     0.9164     1.0000     0.0836     0.9891     0.9382     0.0509
 81   0     0.9185     1.0000     0.0815     0.9895     0.9386     0.0509
 82   0     0.9220     1.0000     0.0780     0.9844     0.9324     0.0520
 83   0     0.9158     1.0000     0.0842     0.9890     0.9352     0.0538
 84   0     0.9282     1.0000     0.0718     0.9853     0.9308     0.0545
 85   0     0.9093     1.0000     0.0907     0.9837     0.9332     0.0505
 86   0     0.9204     1.0000     0.0796     0.9871     0.9361     0.0510
 87   0     0.9215     1.0000     0.0785     0.9866     0.9345     0.0521
 88   0     0.9182     1.0000     0.0818     0.9850     0.9322     0.0528
 89   0     0.9066     1.0000     0.0934     0.9881     0.9374     0.0507
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.906702
                0             6               4            6                0.910666
                0             6               5            1                0.945877
                0             6               6            1                0.949712
                1             6               2            6                0.907045
                1             6               7            1                0.945894
                1             6               8            1                0.955431
                2             6               3            6                0.905233
                2             6               9            1                0.934012
                2             6              10            1                0.958773
                3             6               4            6                0.896222
                3             6              11            1                0.955980
                3             6              12            1                0.951426
                4             6              13            1                0.943141
                4             6              14            1                0.951289
               15             6              16            6                0.918421
               15             6              19            6                0.925384
               15             6              20            1                0.949433
               15             6              21            1                0.950848
               16             6              17            6                0.890688
               16             6              22            1                0.946879
               16             6              23            1                0.948037
               17             6              18            6                0.904347
               17             6              24            1                0.946283
               17             6              25            1                0.948168
               18             6              19            6                0.903703
               18             6              26            1                0.957022
               18             6              27            1                0.957692
               19             6              28            1                0.948310
               19             6              29            1                0.961045
               30             6              31            6                0.906537
               30             6              34            6                0.909740
               30             6              35            1                0.947941
               30             6              36            1                0.939335
               31             6              32            6                0.908223
               31             6              37            1                0.953537
               31             6              38            1                0.954287
               32             6              33            6                0.901849
               32             6              39            1                0.952115
               32             6              40            1                0.956562
               33             6              34            6                0.902390
               33             6              41            1                0.956333
               33             6              42            1                0.950352
               34             6              43            1                0.946800
               34             6              44            1                0.945024
               45             6              46            6                0.904809
               45             6              49            6                0.892991
               45             6              50            1                0.956729
               45             6              51            1                0.941629
               46             6              47            6                0.898221
               46             6              52            1                0.954698
               46             6              53            1                0.945405
               47             6              48            6                0.904518
               47             6              54            1                0.950509
               47             6              55            1                0.947033
               48             6              49            6                0.906692
               48             6              56            1                0.952898
               48             6              57            1                0.947928
               49             6              58            1                0.941892
               49             6              59            1                0.962910
               60             6              61            6                0.900693
               60             6              64            6                0.915367
               60             6              65            1                0.944525
               60             6              66            1                0.952391
               61             6              62            6                0.894546
               61             6              67            1                0.955714
               61             6              68            1                0.948787
               62             6              63            6                0.908399
               62             6              69            1                0.955324
               62             6              70            1                0.947948
               63             6              64            6                0.908882
               63             6              71            1                0.954380
               63             6              72            1                0.952497
               64             6              73            1                0.946671
               64             6              74            1                0.951007
               75             6              76            6                0.903295
               75             6              79            6                0.913885
               75             6              80            1                0.949118
               75             6              81            1                0.949962
               76             6              77            6                0.909103
               76             6              82            1                0.955169
               76             6              83            1                0.948080
               77             6              78            6                0.908048
               77             6              84            1                0.955487
               77             6              85            1                0.948962
               78             6              79            6                0.904379
               78             6              86            1                0.958546
               78             6              87            1                0.950542
               79             6              88            1                0.950166
               79             6              89            1                0.949160
# -----------------------------------------------------------
$ 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     6.2451     6.0000    -0.2451     3.9901     3.6617     0.3284
  1   0     6.1769     6.0000    -0.1769     3.9903     3.6749     0.3154
  2   0     6.2532     6.0000    -0.2532     3.9893     3.6593     0.3300
  3   0     6.2146     6.0000    -0.2146     3.9835     3.6643     0.3192
  4   0     6.2275     6.0000    -0.2275     3.9839     3.6683     0.3156
  5   0     0.8758     1.0000     0.1242     0.9788     0.9278     0.0510
  6   0     0.9083     1.0000     0.0917     0.9865     0.9299     0.0566
  7   0     0.8873     1.0000     0.1127     0.9821     0.9319     0.0502
  8   0     0.8901     1.0000     0.1099     0.9782     0.9276     0.0506
  9   0     0.8717     1.0000     0.1283     0.9705     0.9178     0.0527
 10   0     0.8962     1.0000     0.1038     0.9751     0.9208     0.0543
 11   0     0.8952     1.0000     0.1048     0.9794     0.9274     0.0520
 12   0     0.8738     1.0000     0.1262     0.9700     0.9209     0.0491
 13   0     0.8864     1.0000     0.1136     0.9765     0.9283     0.0482
 14   0     0.9023     1.0000     0.0977     0.9832     0.9320     0.0512
 15   0     6.1781     6.0000    -0.1781     4.0161     3.7110     0.3051
 16   0     6.2575     6.0000    -0.2575     3.9823     3.6646     0.3177
 17   0     6.2575     6.0000    -0.2575     3.9660     3.6366     0.3294
 18   0     6.1960     6.0000    -0.1960     3.9616     3.6543     0.3073
 19   0     6.2427     6.0000    -0.2427     3.9926     3.6795     0.3131
 20   0     0.8845     1.0000     0.1155     0.9763     0.9252     0.0511
 21   0     0.8860     1.0000     0.1140     0.9784     0.9287     0.0497
 22   0     0.8913     1.0000     0.1087     0.9710     0.9177     0.0533
 23   0     0.8694     1.0000     0.1306     0.9752     0.9256     0.0496
 24   0     0.8894     1.0000     0.1106     0.9739     0.9210     0.0529
 25   0     0.8799     1.0000     0.1201     0.9773     0.9262     0.0511
 26   0     0.8901     1.0000     0.1099     0.9780     0.9298     0.0482
 27   0     0.8955     1.0000     0.1045     0.9747     0.9248     0.0499
 28   0     0.8838     1.0000     0.1162     0.9729     0.9213     0.0516
 29   0     0.8925     1.0000     0.1075     0.9751     0.9236     0.0515
 30   0     6.2687     6.0000    -0.2687     4.0154     3.6815     0.3339
 31   0     6.2109     6.0000    -0.2109     3.9766     3.6553     0.3213
 32   0     6.2527     6.0000    -0.2527     4.0006     3.6814     0.3192
 33   0     6.2446     6.0000    -0.2446     3.9970     3.6734     0.3236
 34   0     6.1931     6.0000    -0.1931     3.9771     3.6524     0.3247
 35   0     0.8854     1.0000     0.1146     0.9732     0.9188     0.0544
 36   0     0.8782     1.0000     0.1218     0.9730     0.9166     0.0564
 37   0     0.8701     1.0000     0.1299     0.9730     0.9240     0.0490
 38   0     0.8867     1.0000     0.1133     0.9686     0.9151     0.0535
 39   0     0.8841     1.0000     0.1159     0.9776     0.9270     0.0506
 40   0     0.8838     1.0000     0.1162     0.9711     0.9213     0.0498
 41   0     0.8662     1.0000     0.1338     0.9597     0.9121     0.0476
 42   0     0.8896     1.0000     0.1104     0.9709     0.9187     0.0522
 43   0     0.8861     1.0000     0.1139     0.9778     0.9265     0.0513
 44   0     0.8899     1.0000     0.1101     0.9805     0.9291     0.0514
 45   0     6.2065     6.0000    -0.2065     3.9510     3.6317     0.3193
 46   0     6.2385     6.0000    -0.2385     3.9803     3.6593     0.3210
 47   0     6.2223     6.0000    -0.2223     3.9706     3.6495     0.3211
 48   0     6.2142     6.0000    -0.2142     3.9822     3.6670     0.3152
 49   0     6.2293     6.0000    -0.2293     3.9671     3.6441     0.3230
 50   0     0.8953     1.0000     0.1047     0.9797     0.9281     0.0516
 51   0     0.8877     1.0000     0.1123     0.9793     0.9281     0.0512
 52   0     0.8930     1.0000     0.1070     0.9865     0.9379     0.0486
 53   0     0.8841     1.0000     0.1159     0.9761     0.9247     0.0514
 54   0     0.8930     1.0000     0.1070     0.9801     0.9267     0.0534
 55   0     0.8844     1.0000     0.1156     0.9819     0.9319     0.0500
 56   0     0.8894     1.0000     0.1106     0.9820     0.9328     0.0492
 57   0     0.8852     1.0000     0.1148     0.9776     0.9274     0.0502
 58   0     0.8814     1.0000     0.1186     0.9798     0.9291     0.0507
 59   0     0.8955     1.0000     0.1045     0.9842     0.9348     0.0494
 60   0     6.2165     6.0000    -0.2165     4.0089     3.6855     0.3234
 61   0     6.1720     6.0000    -0.1720     3.9516     3.6382     0.3134
 62   0     6.2330     6.0000    -0.2330     3.9790     3.6611     0.3179
 63   0     6.2338     6.0000    -0.2338     3.9841     3.6658     0.3183
 64   0     6.2041     6.0000    -0.2041     3.9824     3.6672     0.3152
 65   0     0.8785     1.0000     0.1215     0.9780     0.9274     0.0506
 66   0     0.8998     1.0000     0.1002     0.9863     0.9319     0.0544
 67   0     0.9302     1.0000     0.0698     1.0210     0.9652     0.0558
 68   0     0.8874     1.0000     0.1126     0.9811     0.9310     0.0501
 69   0     0.8929     1.0000     0.1071     0.9791     0.9284     0.0507
 70   0     0.8962     1.0000     0.1038     0.9840     0.9329     0.0511
 71   0     0.8930     1.0000     0.1070     0.9764     0.9245     0.0519
 72   0     0.8888     1.0000     0.1112     0.9775     0.9263     0.0512
 73   0     0.8841     1.0000     0.1159     0.9774     0.9270     0.0504
 74   0     0.8966     1.0000     0.1034     0.9794     0.9273     0.0521
 75   0     6.1760     6.0000    -0.1760     3.9708     3.6512     0.3196
 76   0     6.2656     6.0000    -0.2656     3.9982     3.6788     0.3194
 77   0     6.2155     6.0000    -0.2155     3.9792     3.6729     0.3063
 78   0     6.1757     6.0000    -0.1757     3.9638     3.6570     0.3068
 79   0     6.2466     6.0000    -0.2466     4.0064     3.6860     0.3204
 80   0     0.8927     1.0000     0.1073     0.9819     0.9320     0.0499
 81   0     0.8936     1.0000     0.1064     0.9814     0.9316     0.0498
 82   0     0.8948     1.0000     0.1052     0.9753     0.9244     0.0509
 83   0     0.8894     1.0000     0.1106     0.9825     0.9300     0.0525
 84   0     0.9006     1.0000     0.0994     0.9767     0.9234     0.0533
 85   0     0.8854     1.0000     0.1146     0.9769     0.9275     0.0494
 86   0     0.8945     1.0000     0.1055     0.9794     0.9295     0.0499
 87   0     0.8965     1.0000     0.1035     0.9788     0.9277     0.0511
 88   0     0.8947     1.0000     0.1053     0.9777     0.9258     0.0519
 89   0     0.8830     1.0000     0.1170     0.9801     0.9304     0.0497
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.915484
                0             6               4            6                0.921314
                0             6               5            1                0.931104
                0             6               6            1                0.933261
                1             6               2            6                0.919119
                1             6               7            1                0.933670
                1             6               8            1                0.940072
                2             6               3            6                0.913292
                2             6               9            1                0.921023
                2             6              10            1                0.944151
                3             6               4            6                0.907326
                3             6              11            1                0.941350
                3             6              12            1                0.938717
                4             6              13            1                0.932797
                4             6              14            1                0.939221
               15             6              16            6                0.935596
               15             6              19            6                0.933852
               15             6              20            1                0.935113
               15             6              21            1                0.935654
               16             6              17            6                0.896965
               16             6              22            1                0.930072
               16             6              23            1                0.937114
               17             6              18            6                0.907078
               17             6              24            1                0.934562
               17             6              25            1                0.934649
               18             6              19            6                0.911000
               18             6              26            1                0.943306
               18             6              27            1                0.946841
               19             6              28            1                0.932111
               19             6              29            1                0.948389
               30             6              31            6                0.925668
               30             6              34            6                0.916310
               30             6              35            1                0.933129
               30             6              36            1                0.920142
               31             6              32            6                0.914570
               31             6              37            1                0.939296
               31             6              38            1                0.938009
               32             6              33            6                0.906166
               32             6              39            1                0.937569
               32             6              40            1                0.943284
               33             6              34            6                0.913137
               33             6              41            1                0.944849
               33             6              42            1                0.936267
               34             6              43            1                0.935954
               34             6              44            1                0.932970
               45             6              46            6                0.910584
               45             6              49            6                0.896078
               45             6              50            1                0.945311
               45             6              51            1                0.932022
               46             6              47            6                0.898897
               46             6              52            1                0.947181
               46             6              53            1                0.933640
               47             6              48            6                0.917569
               47             6              54            1                0.938521
               47             6              55            1                0.936112
               48             6              49            6                0.904619
               48             6              56            1                0.942426
               48             6              57            1                0.936809
               49             6              58            1                0.931754
               49             6              59            1                0.952555
               60             6              61            6                0.911752
               60             6              64            6                0.923146
               60             6              65            1                0.932773
               60             6              66            1                0.936920
               61             6              62            6                0.904293
               61             6              67            1                0.943643
               61             6              68            1                0.936724
               62             6              63            6                0.909504
               62             6              69            1                0.943767
               62             6              70            1                0.935590
               63             6              64            6                0.915554
               63             6              71            1                0.941763
               63             6              72            1                0.937889
               64             6              73            1                0.935313
               64             6              74            1                0.936214
               75             6              76            6                0.913984
               75             6              79            6                0.917974
               75             6              80            1                0.938118
               75             6              81            1                0.938582
               76             6              77            6                0.916135
               76             6              82            1                0.943400
               76             6              83            1                0.930509
               77             6              78            6                0.922154
               77             6              84            1                0.941268
               77             6              85            1                0.936057
               78             6              79            6                0.913588
               78             6              86            1                0.947155
               78             6              87            1                0.935413
               79             6              88            1                0.937200
               79             6              89            1                0.936821
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.1982457742
        Correlation Energy:       -5.0675976585
        Total MP2 Energy:      -1176.2658434327
# -----------------------------------------------------------
$ 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) :        0.2799719958
        Electronic Contribution:
                  0    
      0      -0.100061
      1       0.130786
      2      -0.355708
        Nuclear Contribution:
                  0    
      0       0.168701
      1      -0.216902
      2       0.353469
        Total Dipole moment:
                  0    
      0       0.068640
      1      -0.086116
      2      -0.002238
# -----------------------------------------------------------
$ 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) :        0.2799727843
        Electronic Contribution:
                  0    
      0      -0.100183
      1       0.130685
      2      -0.355556
        Nuclear Contribution:
                  0    
      0       0.168701
      1      -0.216902
      2       0.353469
        Total Dipole moment:
                  0    
      0       0.068518
      1      -0.086217
      2      -0.002087
# -----------------------------------------------------------
$ 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) :        0.2319275805
        Electronic Contribution:
                  0    
      0      -0.116138
      1       0.143495
      2      -0.366672
        Nuclear Contribution:
                  0    
      0       0.168701
      1      -0.216902
      2       0.353469
        Total Dipole moment:
                  0    
      0       0.052563
      1      -0.073407
      2      -0.013203
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     19.270000000000   19.080000000000   19.000000000000
               1 C     19.690000000000   20.520000000000   18.560000000000
               2 C     19.800000000000   21.350000000000   19.880000000000
               3 C     20.040000000000   20.310000000000   21.040000000000
               4 C     19.780000000000   18.900000000000   20.450000000000
               5 H     19.560000000000   18.270000000000   18.310000000000
               6 H     18.120000000000   19.070000000000   19.000000000000
               7 H     18.930000000000   20.910000000000   17.880000000000
               8 H     20.710000000000   20.590000000000   18.190000000000
               9 H     19.040000000000   22.190000000000   20.060000000000
              10 H     20.780000000000   21.880000000000   19.820000000000
              11 H     19.290000000000   20.550000000000   21.800000000000
              12 H     20.980000000000   20.290000000000   21.570000000000
              13 H     19.140000000000   18.360000000000   21.070000000000
              14 H     20.700000000000   18.370000000000   20.270000000000
              15 C     13.670000000000   19.120000000000   19.900000000000
              16 C     14.950000000000   18.450000000000   20.110000000000
              17 C     14.930000000000   17.820000000000   21.550000000000
              18 C     13.490000000000   18.030000000000   22.110000000000
              19 C     12.840000000000   18.960000000000   21.170000000000
              20 H     13.140000000000   18.660000000000   19.050000000000
              21 H     13.800000000000   20.170000000000   19.650000000000
              22 H     15.780000000000   19.210000000000   20.100000000000
              23 H     15.280000000000   17.720000000000   19.390000000000
              24 H     15.610000000000   18.370000000000   22.260000000000
              25 H     15.210000000000   16.770000000000   21.620000000000
              26 H     13.610000000000   18.380000000000   23.090000000000
              27 H     12.890000000000   17.150000000000   22.190000000000
              28 H     12.500000000000   19.860000000000   21.720000000000
              29 H     11.880000000000   18.500000000000   21.000000000000
              30 C     17.970000000000   15.440000000000   18.750000000000
              31 C     19.480000000000   15.240000000000   18.590000000000
              32 C     20.200000000000   15.030000000000   19.970000000000
              33 C     19.100000000000   15.270000000000   21.020000000000
              34 C     17.730000000000   15.630000000000   20.310000000000
              35 H     17.330000000000   14.580000000000   18.390000000000
              36 H     17.470000000000   16.290000000000   18.110000000000
              37 H     20.030000000000   15.820000000000   17.890000000000
              38 H     19.610000000000   14.290000000000   18.040000000000
              39 H     21.100000000000   15.610000000000   20.110000000000
              40 H     20.650000000000   14.060000000000   20.010000000000
              41 H     19.390000000000   16.050000000000   21.670000000000
              42 H     19.010000000000   14.360000000000   21.650000000000
              43 H     17.560000000000   16.680000000000   20.500000000000
              44 H     16.940000000000   14.980000000000   20.700000000000
              45 C     16.460000000000   10.010000000000   17.570000000000
              46 C     17.330000000000   11.190000000000   18.000000000000
              47 C     17.820000000000   10.910000000000   19.530000000000
              48 C     17.360000000000    9.540000000000   19.960000000000
              49 C     16.390000000000    9.020000000000   18.780000000000
              50 H     17.030000000000    9.440000000000   16.820000000000
              51 H     15.430000000000   10.290000000000   17.280000000000
              52 H     16.770000000000   12.050000000000   17.960000000000
              53 H     18.190000000000   11.270000000000   17.300000000000
              54 H     17.270000000000   11.630000000000   20.180000000000
              55 H     18.890000000000   11.050000000000   19.640000000000
              56 H     16.780000000000    9.580000000000   20.850000000000
              57 H     18.210000000000    8.880000000000   20.150000000000
              58 H     15.320000000000    8.870000000000   18.980000000000
              59 H     16.850000000000    8.180000000000   18.360000000000
              60 C     12.310000000000   15.160000000000   19.080000000000
              61 C     13.840000000000   14.860000000000   19.230000000000
              62 C     14.050000000000   13.470000000000   19.820000000000
              63 C     12.640000000000   12.980000000000   20.240000000000
              64 C     11.580000000000   13.920000000000   19.650000000000
              65 H     11.940000000000   15.340000000000   18.050000000000
              66 H     12.050000000000   16.030000000000   19.760000000000
              67 H     14.320000000000   15.600000000000   19.880000000000
              68 H     14.320000000000   14.850000000000   18.270000000000
              69 H     14.650000000000   13.560000000000   20.710000000000
              70 H     14.500000000000   12.710000000000   19.170000000000
              71 H     12.610000000000   12.990000000000   21.340000000000
              72 H     12.520000000000   11.930000000000   19.950000000000
              73 H     10.840000000000   14.130000000000   20.430000000000
              74 H     11.110000000000   13.410000000000   18.790000000000
              75 C     19.430000000000   14.760000000000   25.990000000000
              76 C     19.690000000000   15.330000000000   24.550000000000
              77 C     21.170000000000   15.340000000000   24.440000000000
              78 C     21.800000000000   15.110000000000   25.760000000000
              79 C     20.750000000000   14.980000000000   26.860000000000
              80 H     19.260000000000   13.700000000000   25.950000000000
              81 H     18.660000000000   15.320000000000   26.480000000000
              82 H     19.190000000000   16.290000000000   24.530000000000
              83 H     19.180000000000   14.810000000000   23.710000000000
              84 H     21.480000000000   16.370000000000   24.170000000000
              85 H     21.510000000000   14.690000000000   23.650000000000
              86 H     22.440000000000   15.950000000000   25.980000000000
              87 H     22.400000000000   14.200000000000   25.740000000000
              88 H     20.760000000000   15.930000000000   27.430000000000
              89 H     20.810000000000   14.150000000000   27.560000000000
