-------------------------------------------------------------
----------------------- !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:    -1171.2273485367
# -----------------------------------------------------------
$ 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     6.1984     6.0000    -0.1984     3.9434     3.9434     0.0000
  1   0     6.1627     6.0000    -0.1627     3.8906     3.8906     0.0000
  2   0     6.1397     6.0000    -0.1397     3.9279     3.9279    -0.0000
  3   0     6.2082     6.0000    -0.2082     3.9279     3.9279    -0.0000
  4   0     6.0493     6.0000    -0.0493     3.9098     3.9098    -0.0000
  5   0     0.9241     1.0000     0.0759     0.9733     0.9733    -0.0000
  6   0     0.9169     1.0000     0.0831     0.9761     0.9761     0.0000
  7   0     0.9183     1.0000     0.0817     0.9821     0.9821     0.0000
  8   0     0.9179     1.0000     0.0821     0.9774     0.9774     0.0000
  9   0     0.9264     1.0000     0.0736     0.9881     0.9881    -0.0000
 10   0     0.9190     1.0000     0.0810     0.9743     0.9743    -0.0000
 11   0     0.9211     1.0000     0.0789     0.9734     0.9734    -0.0000
 12   0     0.9253     1.0000     0.0747     0.9724     0.9724    -0.0000
 13   0     0.9121     1.0000     0.0879     0.9771     0.9771    -0.0000
 14   0     0.9650     1.0000     0.0350     1.0001     1.0001     0.0000
 15   0     6.1878     6.0000    -0.1878     3.8854     3.8854     0.0000
 16   0     6.1276     6.0000    -0.1276     3.8875     3.8875     0.0000
 17   0     6.1975     6.0000    -0.1975     3.9291     3.9291     0.0000
 18   0     6.1151     6.0000    -0.1151     3.8861     3.8861     0.0000
 19   0     6.1915     6.0000    -0.1915     3.8649     3.8649     0.0000
 20   0     0.9134     1.0000     0.0866     0.9751     0.9751     0.0000
 21   0     0.9301     1.0000     0.0699     0.9707     0.9707     0.0000
 22   0     0.9247     1.0000     0.0753     0.9711     0.9711     0.0000
 23   0     0.9125     1.0000     0.0875     0.9761     0.9761     0.0000
 24   0     0.9208     1.0000     0.0792     0.9764     0.9764    -0.0000
 25   0     0.9058     1.0000     0.0942     0.9768     0.9768    -0.0000
 26   0     0.9175     1.0000     0.0825     0.9772     0.9772     0.0000
 27   0     0.9155     1.0000     0.0845     0.9810     0.9810     0.0000
 28   0     0.9307     1.0000     0.0693     0.9751     0.9751     0.0000
 29   0     0.9090     1.0000     0.0910     0.9717     0.9717    -0.0000
 30   0     6.1783     6.0000    -0.1783     3.8952     3.8952     0.0000
 31   0     6.1535     6.0000    -0.1535     3.9147     3.9147    -0.0000
 32   0     6.1378     6.0000    -0.1378     3.9234     3.9234    -0.0000
 33   0     6.2136     6.0000    -0.2136     3.9149     3.9149    -0.0000
 34   0     6.1336     6.0000    -0.1336     3.8949     3.8949    -0.0000
 35   0     0.9293     1.0000     0.0707     0.9750     0.9750     0.0000
 36   0     0.9158     1.0000     0.0842     0.9741     0.9741    -0.0000
 37   0     0.9288     1.0000     0.0712     0.9788     0.9788    -0.0000
 38   0     0.9054     1.0000     0.0946     0.9790     0.9790    -0.0000
 39   0     0.9169     1.0000     0.0831     0.9765     0.9765     0.0000
 40   0     0.9185     1.0000     0.0815     0.9758     0.9758    -0.0000
 41   0     0.9213     1.0000     0.0787     0.9703     0.9703    -0.0000
 42   0     0.9083     1.0000     0.0917     0.9776     0.9776    -0.0000
 43   0     0.9374     1.0000     0.0626     0.9808     0.9808    -0.0000
 44   0     0.9003     1.0000     0.0997     0.9746     0.9746    -0.0000
 45   0     6.1927     6.0000    -0.1927     3.9148     3.9148    -0.0000
 46   0     6.1275     6.0000    -0.1275     3.8779     3.8779    -0.0000
 47   0     6.1999     6.0000    -0.1999     3.9120     3.9120    -0.0000
 48   0     6.1826     6.0000    -0.1826     3.8829     3.8829    -0.0000
 49   0     6.1533     6.0000    -0.1533     3.8707     3.8707    -0.0000
 50   0     0.9077     1.0000     0.0923     0.9722     0.9722    -0.0000
 51   0     0.9318     1.0000     0.0682     0.9790     0.9790    -0.0000
 52   0     0.9181     1.0000     0.0819     0.9795     0.9795    -0.0000
 53   0     0.9182     1.0000     0.0818     0.9757     0.9757    -0.0000
 54   0     0.9084     1.0000     0.0916     0.9783     0.9783    -0.0000
 55   0     0.9157     1.0000     0.0843     0.9741     0.9741    -0.0000
 56   0     0.9200     1.0000     0.0800     0.9699     0.9699    -0.0000
 57   0     0.8984     1.0000     0.1016     0.9734     0.9734     0.0000
 58   0     0.9021     1.0000     0.0979     0.9723     0.9723     0.0000
 59   0     0.9201     1.0000     0.0799     0.9707     0.9707    -0.0000
 60   0     6.0871     6.0000    -0.0871     3.8057     3.8057    -0.0000
 61   0     6.1519     6.0000    -0.1519     3.9380     3.9380    -0.0000
 62   0     6.1558     6.0000    -0.1558     3.9093     3.9093    -0.0000
 63   0     6.1189     6.0000    -0.1189     3.8659     3.8659    -0.0000
 64   0     6.2102     6.0000    -0.2102     3.9179     3.9179    -0.0000
 65   0     0.9700     1.0000     0.0300     1.0216     1.0216     0.0000
 66   0     0.9302     1.0000     0.0698     0.9780     0.9780    -0.0000
 67   0     0.8996     1.0000     0.1004     0.9743     0.9743    -0.0000
 68   0     0.9295     1.0000     0.0705     0.9790     0.9790    -0.0000
 69   0     0.9284     1.0000     0.0716     0.9802     0.9802    -0.0000
 70   0     0.9225     1.0000     0.0775     0.9759     0.9759    -0.0000
 71   0     0.9302     1.0000     0.0698     0.9766     0.9766    -0.0000
 72   0     0.9274     1.0000     0.0726     0.9835     0.9835    -0.0000
 73   0     0.9243     1.0000     0.0757     0.9749     0.9749    -0.0000
 74   0     0.9197     1.0000     0.0803     0.9737     0.9737    -0.0000
 75   0     6.1654     6.0000    -0.1654     3.9154     3.9154     0.0000
 76   0     6.1903     6.0000    -0.1903     3.8681     3.8681     0.0000
 77   0     6.1548     6.0000    -0.1548     3.8831     3.8831     0.0000
 78   0     6.1799     6.0000    -0.1799     3.9168     3.9168    -0.0000
 79   0     6.0926     6.0000    -0.0926     3.8940     3.8940    -0.0000
 80   0     0.9075     1.0000     0.0925     0.9736     0.9736     0.0000
 81   0     0.9278     1.0000     0.0722     0.9808     0.9808     0.0000
 82   0     0.9178     1.0000     0.0822     0.9640     0.9640     0.0000
 83   0     0.9178     1.0000     0.0822     0.9770     0.9770     0.0000
 84   0     0.9265     1.0000     0.0735     0.9745     0.9745     0.0000
 85   0     0.9123     1.0000     0.0877     0.9763     0.9763     0.0000
 86   0     0.9174     1.0000     0.0826     0.9800     0.9800     0.0000
 87   0     0.9184     1.0000     0.0816     0.9739     0.9739     0.0000
 88   0     0.9421     1.0000     0.0579     0.9994     0.9994    -0.0000
 89   0     0.9246     1.0000     0.0754     0.9790     0.9790    -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                0.970237
                0             6               4            6                0.992811
                0             6               5            1                0.994913
                0             6               6            1                0.987377
                1             6               2            6                0.984693
                1             6               7            1                0.988032
                1             6               8            1                0.993254
                2             6               3            6                0.989214
                2             6               9            1                0.995476
                2             6              10            1                0.980105
                3             6               4            6                0.972683
                3             6              11            1                0.992381
                3             6              12            1                0.988924
                4             6              13            1                0.986623
                4             6              14            1                0.997131
               15             6              16            6                0.962494
               15             6              19            6                0.960889
               15             6              20            1                0.980942
               15             6              21            1                1.008632
               16             6              17            6                0.974909
               16             6              22            1                1.002290
               16             6              23            1                0.987146
               17             6              18            6                0.986101
               17             6              24            1                0.996859
               17             6              25            1                0.985519
               18             6              19            6                0.954878
               18             6              26            1                0.995653
               18             6              27            1                0.988706
               19             6              28            1                1.004566
               19             6              29            1                0.981672
               30             6              31            6                0.968573
               30             6              34            6                0.981333
               30             6              35            1                0.995393
               30             6              36            1                0.991779
               31             6              32            6                0.992279
               31             6              37            1                0.987086
               31             6              38            1                0.985936
               32             6              33            6                0.988128
               32             6              39            1                0.990718
               32             6              40            1                0.979424
               33             6              34            6                0.962310
               33             6              41            1                1.002034
               33             6              42            1                0.990766
               34             6              43            1                0.996198
               34             6              44            1                0.981921
               45             6              46            6                0.965794
               45             6              49            6                0.972656
               45             6              50            1                0.996927
               45             6              51            1                0.991752
               46             6              47            6                0.973636
               46             6              52            1                0.987485
               46             6              53            1                0.997723
               47             6              48            6                0.966566
               47             6              54            1                0.993836
               47             6              55            1                0.988970
               48             6              49            6                0.964452
               48             6              56            1                0.993648
               48             6              57            1                0.987972
               49             6              58            1                0.986905
               49             6              59            1                0.990287
               60             6              61            6                0.961687
               60             6              64            6                0.942489
               60             6              65            1                1.002178
               60             6              66            1                0.995916
               61             6              62            6                0.995422
               61             6              67            1                0.982419
               61             6              68            1                0.995411
               62             6              63            6                0.956527
               62             6              69            1                0.992068
               62             6              70            1                0.998002
               63             6              64            6                0.974023
               63             6              71            1                0.996629
               63             6              72            1                0.997874
               64             6              73            1                0.998833
               64             6              74            1                0.994947
               75             6              76            6                0.959488
               75             6              79            6                0.985775
               75             6              80            1                0.991414
               75             6              81            1                0.983901
               76             6              77            6                0.966290
               76             6              82            1                0.986395
               76             6              83            1                0.997447
               77             6              78            6                0.976514
               77             6              84            1                0.991797
               77             6              85            1                0.989639
               78             6              79            6                0.966025
               78             6              86            1                1.001735
               78             6              87            1                0.991058
               79             6              88            1                0.997694
               79             6              89            1                0.995956
# -----------------------------------------------------------
$ 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     6.2059     6.0000    -0.2059     4.0519     3.7297     0.3222
  1   0     6.1710     6.0000    -0.1710     4.0017     3.6735     0.3282
  2   0     6.1473     6.0000    -0.1473     4.0333     3.7164     0.3169
  3   0     6.2161     6.0000    -0.2161     4.0388     3.7213     0.3175
  4   0     6.0575     6.0000    -0.0575     4.0106     3.7013     0.3093
  5   0     0.9203     1.0000     0.0797     0.9833     0.9306     0.0527
  6   0     0.9130     1.0000     0.0870     0.9855     0.9333     0.0522
  7   0     0.9141     1.0000     0.0859     0.9911     0.9389     0.0522
  8   0     0.9139     1.0000     0.0861     0.9867     0.9329     0.0538
  9   0     0.9223     1.0000     0.0777     0.9973     0.9462     0.0511
 10   0     0.9152     1.0000     0.0848     0.9838     0.9280     0.0558
 11   0     0.9171     1.0000     0.0829     0.9829     0.9301     0.0528
 12   0     0.9212     1.0000     0.0788     0.9822     0.9290     0.0532
 13   0     0.9081     1.0000     0.0919     0.9860     0.9336     0.0524
 14   0     0.9617     1.0000     0.0383     1.0117     0.9565     0.0552
 15   0     6.1953     6.0000    -0.1953     3.9954     3.6776     0.3178
 16   0     6.1352     6.0000    -0.1352     3.9925     3.6796     0.3129
 17   0     6.2052     6.0000    -0.2052     4.0398     3.7158     0.3240
 18   0     6.1222     6.0000    -0.1222     3.9910     3.6740     0.3170
 19   0     6.1995     6.0000    -0.1995     3.9775     3.6542     0.3233
 20   0     0.9098     1.0000     0.0902     0.9847     0.9310     0.0537
 21   0     0.9262     1.0000     0.0738     0.9806     0.9269     0.0537
 22   0     0.9208     1.0000     0.0792     0.9807     0.9267     0.0540
 23   0     0.9087     1.0000     0.0913     0.9853     0.9334     0.0519
 24   0     0.9171     1.0000     0.0829     0.9859     0.9337     0.0522
 25   0     0.9022     1.0000     0.0978     0.9859     0.9361     0.0498
 26   0     0.9136     1.0000     0.0864     0.9866     0.9363     0.0503
 27   0     0.9117     1.0000     0.0883     0.9904     0.9387     0.0517
 28   0     0.9268     1.0000     0.0732     0.9849     0.9311     0.0538
 29   0     0.9053     1.0000     0.0947     0.9809     0.9278     0.0531
 30   0     6.1867     6.0000    -0.1867     4.0075     3.6820     0.3255
 31   0     6.1606     6.0000    -0.1606     4.0216     3.7037     0.3179
 32   0     6.1462     6.0000    -0.1462     4.0310     3.7110     0.3200
 33   0     6.2212     6.0000    -0.2212     4.0261     3.7075     0.3186
 34   0     6.1418     6.0000    -0.1418     4.0028     3.6850     0.3178
 35   0     0.9254     1.0000     0.0746     0.9850     0.9317     0.0533
 36   0     0.9119     1.0000     0.0881     0.9836     0.9318     0.0518
 37   0     0.9249     1.0000     0.0751     0.9887     0.9367     0.0520
 38   0     0.9016     1.0000     0.0984     0.9879     0.9383     0.0496
 39   0     0.9127     1.0000     0.0873     0.9855     0.9355     0.0500
 40   0     0.9146     1.0000     0.0854     0.9851     0.9309     0.0542
 41   0     0.9172     1.0000     0.0828     0.9798     0.9269     0.0529
 42   0     0.9043     1.0000     0.0957     0.9864     0.9377     0.0487
 43   0     0.9334     1.0000     0.0666     0.9908     0.9376     0.0532
 44   0     0.8963     1.0000     0.1037     0.9830     0.9345     0.0485
 45   0     6.2006     6.0000    -0.2006     4.0257     3.7017     0.3240
 46   0     6.1348     6.0000    -0.1348     3.9849     3.6654     0.3195
 47   0     6.2075     6.0000    -0.2075     4.0242     3.6966     0.3276
 48   0     6.1899     6.0000    -0.1899     3.9944     3.6702     0.3242
 49   0     6.1619     6.0000    -0.1619     3.9833     3.6546     0.3287
 50   0     0.9036     1.0000     0.0964     0.9809     0.9309     0.0500
 51   0     0.9280     1.0000     0.0720     0.9892     0.9329     0.0563
 52   0     0.9143     1.0000     0.0857     0.9891     0.9374     0.0517
 53   0     0.9143     1.0000     0.0857     0.9852     0.9332     0.0520
 54   0     0.9047     1.0000     0.0953     0.9876     0.9361     0.0515
 55   0     0.9118     1.0000     0.0882     0.9835     0.9310     0.0525
 56   0     0.9162     1.0000     0.0838     0.9798     0.9261     0.0537
 57   0     0.8944     1.0000     0.1056     0.9821     0.9335     0.0486
 58   0     0.8982     1.0000     0.1018     0.9810     0.9291     0.0519
 59   0     0.9161     1.0000     0.0839     0.9806     0.9248     0.0558
 60   0     6.0940     6.0000    -0.0940     3.9096     3.5988     0.3108
 61   0     6.1600     6.0000    -0.1600     4.0452     3.7268     0.3184
 62   0     6.1634     6.0000    -0.1634     4.0151     3.7044     0.3107
 63   0     6.1267     6.0000    -0.1267     3.9716     3.6638     0.3078
 64   0     6.2186     6.0000    -0.2186     4.0285     3.7104     0.3181
 65   0     0.9666     1.0000     0.0334     1.0328     0.9791     0.0537
 66   0     0.9259     1.0000     0.0741     0.9875     0.9361     0.0514
 67   0     0.8958     1.0000     0.1042     0.9830     0.9346     0.0484
 68   0     0.9255     1.0000     0.0745     0.9886     0.9355     0.0531
 69   0     0.9245     1.0000     0.0755     0.9899     0.9382     0.0517
 70   0     0.9186     1.0000     0.0814     0.9855     0.9366     0.0489
 71   0     0.9263     1.0000     0.0737     0.9865     0.9345     0.0520
 72   0     0.9234     1.0000     0.0766     0.9931     0.9433     0.0498
 73   0     0.9203     1.0000     0.0797     0.9845     0.9328     0.0517
 74   0     0.9158     1.0000     0.0842     0.9830     0.9327     0.0503
 75   0     6.1727     6.0000    -0.1727     4.0230     3.7055     0.3175
 76   0     6.1983     6.0000    -0.1983     3.9819     3.6547     0.3272
 77   0     6.1628     6.0000    -0.1628     3.9928     3.6686     0.3242
 78   0     6.1879     6.0000    -0.1879     4.0260     3.7093     0.3167
 79   0     6.1001     6.0000    -0.1001     3.9984     3.6853     0.3131
 80   0     0.9034     1.0000     0.0966     0.9823     0.9323     0.0500
 81   0     0.9246     1.0000     0.0754     0.9916     0.9364     0.0552
 82   0     0.9137     1.0000     0.0863     0.9736     0.9209     0.0527
 83   0     0.9137     1.0000     0.0863     0.9865     0.9328     0.0537
 84   0     0.9227     1.0000     0.0773     0.9845     0.9305     0.0540
 85   0     0.9084     1.0000     0.0916     0.9855     0.9345     0.0510
 86   0     0.9135     1.0000     0.0865     0.9891     0.9412     0.0479
 87   0     0.9145     1.0000     0.0855     0.9835     0.9327     0.0508
 88   0     0.9386     1.0000     0.0614     1.0101     0.9585     0.0516
 89   0     0.9205     1.0000     0.0795     0.9884     0.9370     0.0514
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.904422
                0             6               4            6                0.931122
                0             6               5            1                0.953271
                0             6               6            1                0.946155
                1             6               2            6                0.921881
                1             6               7            1                0.946027
                1             6               8            1                0.949719
                2             6               3            6                0.929209
                2             6               9            1                0.955095
                2             6              10            1                0.935544
                3             6               4            6                0.913782
                3             6              11            1                0.950597
                3             6              12            1                0.946964
                4             6              13            1                0.944542
                4             6              14            1                0.954898
               15             6              16            6                0.904001
               15             6              19            6                0.900419
               15             6              20            1                0.938620
               15             6              21            1                0.965426
               16             6              17            6                0.913197
               16             6              22            1                0.958822
               16             6              23            1                0.946017
               17             6              18            6                0.919308
               17             6              24            1                0.955173
               17             6              25            1                0.946380
               18             6              19            6                0.893400
               18             6              26            1                0.955754
               18             6              27            1                0.947806
               19             6              28            1                0.961313
               19             6              29            1                0.939355
               30             6              31            6                0.905096
               30             6              34            6                0.917164
               30             6              35            1                0.953500
               30             6              36            1                0.950984
               31             6              32            6                0.928439
               31             6              37            1                0.946402
               31             6              38            1                0.947018
               32             6              33            6                0.926415
               32             6              39            1                0.951027
               32             6              40            1                0.936280
               33             6              34            6                0.900909
               33             6              41            1                0.959336
               33             6              42            1                0.952302
               34             6              43            1                0.954120
               34             6              44            1                0.943507
               45             6              46            6                0.903475
               45             6              49            6                0.910621
               45             6              50            1                0.956702
               45             6              51            1                0.947107
               46             6              47            6                0.908537
               46             6              52            1                0.946746
               46             6              53            1                0.956197
               47             6              48            6                0.902894
               47             6              54            1                0.952902
               47             6              55            1                0.947078
               48             6              49            6                0.900016
               48             6              56            1                0.950815
               48             6              57            1                0.949641
               49             6              58            1                0.945271
               49             6              59            1                0.945442
               60             6              61            6                0.900068
               60             6              64            6                0.881151
               60             6              65            1                0.960971
               60             6              66            1                0.954772
               61             6              62            6                0.930840
               61             6              67            1                0.944249
               61             6              68            1                0.953113
               62             6              63            6                0.898382
               62             6              69            1                0.951558
               62             6              70            1                0.959873
               63             6              64            6                0.912736
               63             6              71            1                0.955614
               63             6              72            1                0.958980
               64             6              73            1                0.957912
               64             6              74            1                0.955106
               75             6              76            6                0.899014
               75             6              79            6                0.923629
               75             6              80            1                0.951221
               75             6              81            1                0.941123
               76             6              77            6                0.901504
               76             6              82            1                0.944299
               76             6              83            1                0.954289
               77             6              78            6                0.912860
               77             6              84            1                0.949061
               77             6              85            1                0.949212
               78             6              79            6                0.903081
               78             6              86            1                0.964030
               78             6              87            1                0.951177
               79             6              88            1                0.958152
               79             6              89            1                0.954983
# -----------------------------------------------------------
$ 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     6.2441     6.0000    -0.2441     4.0298     3.7120     0.3178
  1   0     6.2233     6.0000    -0.2233     3.9937     3.6698     0.3239
  2   0     6.1964     6.0000    -0.1964     4.0162     3.7038     0.3124
  3   0     6.2569     6.0000    -0.2569     4.0156     3.7028     0.3128
  4   0     6.1300     6.0000    -0.1300     4.0143     3.7090     0.3053
  5   0     0.8956     1.0000     0.1044     0.9769     0.9254     0.0515
  6   0     0.8911     1.0000     0.1089     0.9778     0.9266     0.0512
  7   0     0.8900     1.0000     0.1100     0.9835     0.9325     0.0510
  8   0     0.8871     1.0000     0.1129     0.9787     0.9262     0.0525
  9   0     0.8956     1.0000     0.1044     0.9900     0.9402     0.0498
 10   0     0.8930     1.0000     0.1070     0.9773     0.9225     0.0548
 11   0     0.8921     1.0000     0.1079     0.9753     0.9236     0.0517
 12   0     0.8928     1.0000     0.1072     0.9742     0.9224     0.0518
 13   0     0.8862     1.0000     0.1138     0.9773     0.9259     0.0514
 14   0     0.9295     1.0000     0.0705     1.0048     0.9509     0.0539
 15   0     6.2476     6.0000    -0.2476     3.9764     3.6628     0.3136
 16   0     6.1814     6.0000    -0.1814     3.9805     3.6719     0.3086
 17   0     6.2542     6.0000    -0.2542     4.0224     3.7022     0.3202
 18   0     6.1731     6.0000    -0.1731     3.9808     3.6677     0.3131
 19   0     6.2505     6.0000    -0.2505     3.9603     3.6412     0.3191
 20   0     0.8836     1.0000     0.1164     0.9769     0.9244     0.0525
 21   0     0.8979     1.0000     0.1021     0.9728     0.9203     0.0525
 22   0     0.8967     1.0000     0.1033     0.9743     0.9213     0.0530
 23   0     0.8867     1.0000     0.1133     0.9785     0.9276     0.0509
 24   0     0.8908     1.0000     0.1092     0.9755     0.9243     0.0512
 25   0     0.8791     1.0000     0.1209     0.9783     0.9294     0.0489
 26   0     0.8904     1.0000     0.1096     0.9804     0.9311     0.0493
 27   0     0.8893     1.0000     0.1107     0.9829     0.9322     0.0507
 28   0     0.8976     1.0000     0.1024     0.9768     0.9243     0.0525
 29   0     0.8807     1.0000     0.1193     0.9736     0.9216     0.0520
 30   0     6.2336     6.0000    -0.2336     3.9878     3.6663     0.3215
 31   0     6.2127     6.0000    -0.2127     4.0130     3.6990     0.3140
 32   0     6.1888     6.0000    -0.1888     4.0140     3.6984     0.3156
 33   0     6.2698     6.0000    -0.2698     4.0181     3.7037     0.3144
 34   0     6.1921     6.0000    -0.1921     3.9958     3.6820     0.3138
 35   0     0.8994     1.0000     0.1006     0.9753     0.9231     0.0522
 36   0     0.8864     1.0000     0.1136     0.9737     0.9230     0.0507
 37   0     0.8992     1.0000     0.1008     0.9800     0.9290     0.0510
 38   0     0.8792     1.0000     0.1208     0.9792     0.9306     0.0486
 39   0     0.8914     1.0000     0.1086     0.9791     0.9302     0.0489
 40   0     0.8940     1.0000     0.1060     0.9782     0.9248     0.0534
 41   0     0.8886     1.0000     0.1114     0.9696     0.9180     0.0516
 42   0     0.8792     1.0000     0.1208     0.9776     0.9300     0.0476
 43   0     0.9076     1.0000     0.0924     0.9814     0.9293     0.0521
 44   0     0.8770     1.0000     0.1230     0.9764     0.9289     0.0475
 45   0     6.2491     6.0000    -0.2491     4.0046     3.6849     0.3197
 46   0     6.1903     6.0000    -0.1903     3.9716     3.6560     0.3156
 47   0     6.2549     6.0000    -0.2549     4.0070     3.6835     0.3235
 48   0     6.2388     6.0000    -0.2388     3.9815     3.6615     0.3200
 49   0     6.2116     6.0000    -0.2116     3.9714     3.6471     0.3243
 50   0     0.8786     1.0000     0.1214     0.9720     0.9231     0.0489
 51   0     0.9003     1.0000     0.0997     0.9816     0.9265     0.0551
 52   0     0.8896     1.0000     0.1104     0.9838     0.9332     0.0506
 53   0     0.8891     1.0000     0.1109     0.9758     0.9249     0.0509
 54   0     0.8765     1.0000     0.1235     0.9790     0.9287     0.0503
 55   0     0.8878     1.0000     0.1122     0.9745     0.9230     0.0515
 56   0     0.8884     1.0000     0.1116     0.9733     0.9209     0.0524
 57   0     0.8719     1.0000     0.1281     0.9751     0.9276     0.0475
 58   0     0.8756     1.0000     0.1244     0.9738     0.9230     0.0508
 59   0     0.8933     1.0000     0.1067     0.9724     0.9175     0.0549
 60   0     6.1633     6.0000    -0.1633     3.9129     3.6061     0.3068
 61   0     6.2049     6.0000    -0.2049     4.0195     3.7051     0.3144
 62   0     6.2169     6.0000    -0.2169     3.9954     3.6885     0.3069
 63   0     6.1828     6.0000    -0.1828     3.9507     3.6468     0.3039
 64   0     6.2585     6.0000    -0.2585     3.9906     3.6765     0.3141
 65   0     0.9328     1.0000     0.0672     1.0198     0.9675     0.0523
 66   0     0.8987     1.0000     0.1013     0.9820     0.9318     0.0502
 67   0     0.8763     1.0000     0.1237     0.9787     0.9312     0.0475
 68   0     0.9007     1.0000     0.0993     0.9805     0.9285     0.0520
 69   0     0.8974     1.0000     0.1026     0.9809     0.9303     0.0506
 70   0     0.8930     1.0000     0.1070     0.9784     0.9305     0.0479
 71   0     0.9002     1.0000     0.0998     0.9785     0.9275     0.0510
 72   0     0.8970     1.0000     0.1030     0.9853     0.9366     0.0487
 73   0     0.8932     1.0000     0.1068     0.9767     0.9262     0.0505
 74   0     0.8902     1.0000     0.1098     0.9772     0.9280     0.0492
 75   0     6.2221     6.0000    -0.2221     4.0042     3.6910     0.3132
 76   0     6.2460     6.0000    -0.2460     3.9718     3.6492     0.3226
 77   0     6.2105     6.0000    -0.2105     3.9618     3.6416     0.3202
 78   0     6.2379     6.0000    -0.2379     3.9973     3.6844     0.3129
 79   0     6.1661     6.0000    -0.1661     3.9814     3.6722     0.3092
 80   0     0.8792     1.0000     0.1208     0.9745     0.9255     0.0490
 81   0     0.8992     1.0000     0.1008     0.9880     0.9341     0.0539
 82   0     0.8879     1.0000     0.1121     0.9686     0.9171     0.0515
 83   0     0.8868     1.0000     0.1132     0.9765     0.9240     0.0525
 84   0     0.8966     1.0000     0.1034     0.9786     0.9258     0.0528
 85   0     0.8851     1.0000     0.1149     0.9788     0.9289     0.0499
 86   0     0.8863     1.0000     0.1137     0.9815     0.9348     0.0467
 87   0     0.8900     1.0000     0.1100     0.9760     0.9262     0.0498
 88   0     0.9080     1.0000     0.0920     1.0050     0.9547     0.0503
 89   0     0.8942     1.0000     0.1058     0.9785     0.9282     0.0503
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.913569
                0             6               4            6                0.943357
                0             6               5            1                0.939859
                0             6               6            1                0.932274
                1             6               2            6                0.934868
                1             6               7            1                0.930952
                1             6               8            1                0.934948
                2             6               3            6                0.936012
                2             6               9            1                0.941210
                2             6              10            1                0.919906
                3             6               4            6                0.932045
                3             6              11            1                0.933136
                3             6              12            1                0.929350
                4             6              13            1                0.925721
                4             6              14            1                0.942323
               15             6              16            6                0.916506
               15             6              19            6                0.904671
               15             6              20            1                0.922716
               15             6              21            1                0.954920
               16             6              17            6                0.923817
               16             6              22            1                0.944731
               16             6              23            1                0.931681
               17             6              18            6                0.923346
               17             6              24            1                0.941717
               17             6              25            1                0.933984
               18             6              19            6                0.905779
               18             6              26            1                0.947228
               18             6              27            1                0.934714
               19             6              28            1                0.947538
               19             6              29            1                0.926115
               30             6              31            6                0.915083
               30             6              34            6                0.925111
               30             6              35            1                0.936748
               30             6              36            1                0.935217
               31             6              32            6                0.936157
               31             6              37            1                0.935202
               31             6              38            1                0.934242
               32             6              33            6                0.936198
               32             6              39            1                0.939101
               32             6              40            1                0.921189
               33             6              34            6                0.913142
               33             6              41            1                0.945185
               33             6              42            1                0.941222
               34             6              43            1                0.939699
               34             6              44            1                0.933139
               45             6              46            6                0.911941
               45             6              49            6                0.920389
               45             6              50            1                0.944540
               45             6              51            1                0.929593
               46             6              47            6                0.917388
               46             6              52            1                0.935904
               46             6              53            1                0.942784
               47             6              48            6                0.908535
               47             6              54            1                0.940112
               47             6              55            1                0.934673
               48             6              49            6                0.910316
               48             6              56            1                0.939356
               48             6              57            1                0.936764
               49             6              58            1                0.932050
               49             6              59            1                0.929999
               60             6              61            6                0.912132
               60             6              64            6                0.889851
               60             6              65            1                0.948205
               60             6              66            1                0.944567
               61             6              62            6                0.931877
               61             6              67            1                0.935830
               61             6              68            1                0.937792
               62             6              63            6                0.908530
               62             6              69            1                0.937679
               62             6              70            1                0.949288
               63             6              64            6                0.914084
               63             6              71            1                0.941414
               63             6              72            1                0.946887
               64             6              73            1                0.943117
               64             6              74            1                0.944069
               75             6              76            6                0.910678
               75             6              79            6                0.928474
               75             6              80            1                0.939244
               75             6              81            1                0.927147
               76             6              77            6                0.906376
               76             6              82            1                0.932680
               76             6              83            1                0.939713
               77             6              78            6                0.912820
               77             6              84            1                0.936841
               77             6              85            1                0.936781
               78             6              79            6                0.909420
               78             6              86            1                0.953506
               78             6              87            1                0.937826
               79             6              88            1                0.948696
               79             6              89            1                0.939915
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.2273485367
        Correlation Energy:       -5.0579300507
        Total MP2 Energy:      -1176.2852785874
# -----------------------------------------------------------
$ 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) :        0.1885353634
        Electronic Contribution:
                  0    
      0       0.940117
      1       0.278543
      2       0.860766
        Nuclear Contribution:
                  0    
      0      -1.012207
      1      -0.281169
      2      -0.843506
        Total Dipole moment:
                  0    
      0      -0.072090
      1      -0.002625
      2       0.017260
# -----------------------------------------------------------
$ 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) :        0.1905626301
        Electronic Contribution:
                  0    
      0       0.939087
      1       0.278427
      2       0.859836
        Nuclear Contribution:
                  0    
      0      -1.012207
      1      -0.281169
      2      -0.843506
        Total Dipole moment:
                  0    
      0      -0.073120
      1      -0.002742
      2       0.016330
# -----------------------------------------------------------
$ 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) :        0.2081747186
        Electronic Contribution:
                  0    
      0       0.930479
      1       0.280903
      2       0.848816
        Nuclear Contribution:
                  0    
      0      -1.012207
      1      -0.281169
      2      -0.843506
        Total Dipole moment:
                  0    
      0      -0.081728
      1      -0.000266
      2       0.005310
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     18.550000000000   20.700000000000   12.670000000000
               1 C     19.040000000000   21.520000000000   13.920000000000
               2 C     20.480000000000   21.060000000000   14.120000000000
               3 C     20.540000000000   19.730000000000   13.460000000000
               4 C     19.640000000000   19.740000000000   12.290000000000
               5 H     18.390000000000   21.410000000000   11.870000000000
               6 H     17.640000000000   20.110000000000   12.830000000000
               7 H     18.380000000000   21.340000000000   14.790000000000
               8 H     18.960000000000   22.600000000000   13.630000000000
               9 H     20.670000000000   20.920000000000   15.160000000000
              10 H     21.170000000000   21.880000000000   13.670000000000
              11 H     20.340000000000   18.940000000000   14.200000000000
              12 H     21.590000000000   19.520000000000   13.260000000000
              13 H     19.300000000000   18.710000000000   12.010000000000
              14 H     20.170000000000   20.110000000000   11.420000000000
              15 C     22.800000000000   19.060000000000   16.810000000000
              16 C     23.450000000000   18.420000000000   17.960000000000
              17 C     24.900000000000   18.090000000000   17.580000000000
              18 C     24.990000000000   18.390000000000   16.000000000000
              19 C     23.770000000000   19.220000000000   15.650000000000
              20 H     22.200000000000   19.970000000000   17.050000000000
              21 H     22.010000000000   18.360000000000   16.530000000000
              22 H     22.840000000000   17.490000000000   18.040000000000
              23 H     23.400000000000   18.990000000000   18.910000000000
              24 H     25.140000000000   17.040000000000   17.730000000000
              25 H     25.650000000000   18.540000000000   18.190000000000
              26 H     24.880000000000   17.490000000000   15.430000000000
              27 H     25.850000000000   19.010000000000   15.730000000000
              28 H     23.340000000000   18.770000000000   14.750000000000
              29 H     23.970000000000   20.260000000000   15.280000000000
              30 C     14.180000000000   23.180000000000   17.610000000000
              31 C     14.550000000000   21.670000000000   17.690000000000
              32 C     16.030000000000   21.680000000000   17.230000000000
              33 C     16.170000000000   22.860000000000   16.290000000000
              34 C     14.940000000000   23.770000000000   16.400000000000
              35 H     14.460000000000   23.740000000000   18.510000000000
              36 H     13.130000000000   23.450000000000   17.570000000000
              37 H     13.900000000000   21.170000000000   16.980000000000
              38 H     14.310000000000   21.280000000000   18.660000000000
              39 H     16.140000000000   20.760000000000   16.700000000000
              40 H     16.700000000000   21.830000000000   18.150000000000
              41 H     16.200000000000   22.440000000000   15.280000000000
              42 H     17.110000000000   23.320000000000   16.380000000000
              43 H     14.310000000000   23.580000000000   15.520000000000
              44 H     15.080000000000   24.820000000000   16.530000000000
              45 C     15.110000000000   25.860000000000    9.990000000000
              46 C     15.370000000000   24.350000000000   10.080000000000
              47 C     15.200000000000   23.850000000000   11.570000000000
              48 C     15.040000000000   25.150000000000   12.430000000000
              49 C     14.750000000000   26.310000000000   11.410000000000
              50 H     14.350000000000   26.120000000000    9.280000000000
              51 H     15.980000000000   26.410000000000    9.510000000000
              52 H     16.330000000000   24.040000000000    9.690000000000
              53 H     14.580000000000   23.920000000000    9.470000000000
              54 H     16.000000000000   23.180000000000   11.860000000000
              55 H     14.300000000000   23.220000000000   11.670000000000
              56 H     15.980000000000   25.460000000000   12.910000000000
              57 H     14.380000000000   25.020000000000   13.240000000000
              58 H     15.180000000000   27.270000000000   11.760000000000
              59 H     13.620000000000   26.480000000000   11.370000000000
              60 C     21.550000000000   21.730000000000    9.010000000000
              61 C     22.820000000000   22.160000000000    8.280000000000
              62 C     22.760000000000   21.400000000000    6.910000000000
              63 C     21.780000000000   20.320000000000    7.030000000000
              64 C     20.900000000000   20.610000000000    8.250000000000
              65 H     20.800000000000   22.470000000000    9.030000000000
              66 H     21.690000000000   21.330000000000   10.000000000000
              67 H     23.660000000000   22.000000000000    8.910000000000
              68 H     22.680000000000   23.210000000000    7.980000000000
              69 H     23.750000000000   21.030000000000    6.660000000000
              70 H     22.410000000000   21.940000000000    6.100000000000
              71 H     22.340000000000   19.400000000000    7.160000000000
              72 H     21.230000000000   20.230000000000    6.130000000000
              73 H     20.860000000000   19.760000000000    8.920000000000
              74 H     19.890000000000   20.860000000000    8.010000000000
              75 C     19.270000000000   24.990000000000   11.470000000000
              76 C     19.680000000000   24.700000000000   10.040000000000
              77 C     19.450000000000   25.970000000000    9.160000000000
              78 C     19.110000000000   27.130000000000   10.130000000000
              79 C     18.760000000000   26.430000000000   11.460000000000
              80 H     20.130000000000   24.830000000000   12.100000000000
              81 H     18.460000000000   24.330000000000   11.840000000000
              82 H     19.140000000000   23.880000000000    9.560000000000
              83 H     20.770000000000   24.490000000000    9.900000000000
              84 H     18.550000000000   25.840000000000    8.520000000000
              85 H     20.330000000000   26.140000000000    8.550000000000
              86 H     18.340000000000   27.680000000000    9.740000000000
              87 H     19.930000000000   27.820000000000   10.260000000000
              88 H     17.740000000000   26.570000000000   11.620000000000
              89 H     19.270000000000   26.970000000000   12.240000000000
