-------------------------------------------------------------
----------------------- !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:    -1171.2243441248
# -----------------------------------------------------------
$ 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     6.1337     6.0000    -0.1337     3.8854     3.8854     0.0000
  1   0     6.1857     6.0000    -0.1857     3.9006     3.9006     0.0000
  2   0     6.1561     6.0000    -0.1561     3.8841     3.8841     0.0000
  3   0     6.1652     6.0000    -0.1652     3.8953     3.8953     0.0000
  4   0     6.1843     6.0000    -0.1843     3.9048     3.9048     0.0000
  5   0     0.9208     1.0000     0.0792     0.9825     0.9825    -0.0000
  6   0     0.9176     1.0000     0.0824     0.9833     0.9833    -0.0000
  7   0     0.9149     1.0000     0.0851     0.9749     0.9749     0.0000
  8   0     0.9188     1.0000     0.0812     0.9787     0.9787     0.0000
  9   0     0.9114     1.0000     0.0886     0.9779     0.9779     0.0000
 10   0     0.9217     1.0000     0.0783     0.9796     0.9796     0.0000
 11   0     0.9273     1.0000     0.0727     0.9777     0.9777     0.0000
 12   0     0.9086     1.0000     0.0914     0.9770     0.9770     0.0000
 13   0     0.9167     1.0000     0.0833     0.9760     0.9760     0.0000
 14   0     0.9168     1.0000     0.0832     0.9761     0.9761     0.0000
 15   0     6.1734     6.0000    -0.1734     3.9001     3.9001    -0.0000
 16   0     6.1093     6.0000    -0.1093     3.8843     3.8843     0.0000
 17   0     6.2083     6.0000    -0.2083     3.8924     3.8924     0.0000
 18   0     6.1383     6.0000    -0.1383     3.8544     3.8544    -0.0000
 19   0     6.2118     6.0000    -0.2118     3.8932     3.8932    -0.0000
 20   0     0.9188     1.0000     0.0812     0.9782     0.9782     0.0000
 21   0     0.9079     1.0000     0.0921     0.9753     0.9753     0.0000
 22   0     0.9139     1.0000     0.0861     0.9755     0.9755     0.0000
 23   0     0.9259     1.0000     0.0741     0.9853     0.9853     0.0000
 24   0     0.9386     1.0000     0.0614     0.9872     0.9872     0.0000
 25   0     0.9056     1.0000     0.0944     0.9702     0.9702     0.0000
 26   0     0.8986     1.0000     0.1014     0.9756     0.9756    -0.0000
 27   0     0.9226     1.0000     0.0774     0.9804     0.9804     0.0000
 28   0     0.9125     1.0000     0.0875     0.9762     0.9762    -0.0000
 29   0     0.9136     1.0000     0.0864     0.9700     0.9700    -0.0000
 30   0     6.1323     6.0000    -0.1323     3.8870     3.8870     0.0000
 31   0     6.2040     6.0000    -0.2040     3.8995     3.8995    -0.0000
 32   0     6.1275     6.0000    -0.1275     3.8706     3.8706     0.0000
 33   0     6.1701     6.0000    -0.1701     3.8901     3.8901     0.0000
 34   0     6.1830     6.0000    -0.1830     3.8865     3.8865    -0.0000
 35   0     0.9212     1.0000     0.0788     0.9787     0.9787     0.0000
 36   0     0.9162     1.0000     0.0838     0.9785     0.9785     0.0000
 37   0     0.9176     1.0000     0.0824     0.9765     0.9765    -0.0000
 38   0     0.9127     1.0000     0.0873     0.9716     0.9716    -0.0000
 39   0     0.9154     1.0000     0.0846     0.9779     0.9779     0.0000
 40   0     0.9247     1.0000     0.0753     0.9990     0.9990     0.0000
 41   0     0.9195     1.0000     0.0805     0.9742     0.9742    -0.0000
 42   0     0.9178     1.0000     0.0822     0.9753     0.9753    -0.0000
 43   0     0.9167     1.0000     0.0833     0.9777     0.9777    -0.0000
 44   0     0.9220     1.0000     0.0780     0.9751     0.9751     0.0000
 45   0     6.1716     6.0000    -0.1716     3.9186     3.9186     0.0000
 46   0     6.1471     6.0000    -0.1471     3.9054     3.9054     0.0000
 47   0     6.1482     6.0000    -0.1482     3.8945     3.8945     0.0000
 48   0     6.1866     6.0000    -0.1866     3.8823     3.8823     0.0000
 49   0     6.1425     6.0000    -0.1425     3.8502     3.8502    -0.0000
 50   0     0.9071     1.0000     0.0929     0.9738     0.9738    -0.0000
 51   0     0.9216     1.0000     0.0784     0.9793     0.9793     0.0000
 52   0     0.9198     1.0000     0.0802     0.9784     0.9784     0.0000
 53   0     0.9130     1.0000     0.0870     0.9756     0.9756    -0.0000
 54   0     0.9225     1.0000     0.0775     0.9810     0.9810     0.0000
 55   0     0.9242     1.0000     0.0758     0.9747     0.9747     0.0000
 56   0     0.9307     1.0000     0.0693     0.9723     0.9723     0.0000
 57   0     0.9127     1.0000     0.0873     0.9703     0.9703     0.0000
 58   0     0.9084     1.0000     0.0916     0.9726     0.9726    -0.0000
 59   0     0.9449     1.0000     0.0551     0.9896     0.9896    -0.0000
 60   0     6.2071     6.0000    -0.2071     3.8800     3.8800    -0.0000
 61   0     6.1253     6.0000    -0.1253     3.8703     3.8703    -0.0000
 62   0     6.1776     6.0000    -0.1776     3.9342     3.9342     0.0000
 63   0     6.1514     6.0000    -0.1514     3.8933     3.8933    -0.0000
 64   0     6.1228     6.0000    -0.1228     3.9197     3.9197    -0.0000
 65   0     0.8995     1.0000     0.1005     0.9765     0.9765    -0.0000
 66   0     0.9361     1.0000     0.0639     0.9732     0.9732     0.0000
 67   0     0.9321     1.0000     0.0679     0.9786     0.9786    -0.0000
 68   0     0.9096     1.0000     0.0904     0.9717     0.9717    -0.0000
 69   0     0.9113     1.0000     0.0887     0.9757     0.9757    -0.0000
 70   0     0.9322     1.0000     0.0678     0.9906     0.9906     0.0000
 71   0     0.9105     1.0000     0.0895     0.9889     0.9889     0.0000
 72   0     0.9385     1.0000     0.0615     0.9784     0.9784     0.0000
 73   0     0.9236     1.0000     0.0764     0.9770     0.9770     0.0000
 74   0     0.9206     1.0000     0.0794     0.9746     0.9746    -0.0000
 75   0     6.1910     6.0000    -0.1910     3.8717     3.8717    -0.0000
 76   0     6.1651     6.0000    -0.1651     3.8726     3.8726    -0.0000
 77   0     6.1651     6.0000    -0.1651     3.9085     3.9085    -0.0000
 78   0     6.1118     6.0000    -0.1118     3.9128     3.9128    -0.0000
 79   0     6.1717     6.0000    -0.1717     3.8934     3.8934    -0.0000
 80   0     0.9206     1.0000     0.0794     0.9743     0.9743    -0.0000
 81   0     0.9249     1.0000     0.0751     0.9798     0.9798    -0.0000
 82   0     0.9174     1.0000     0.0826     0.9734     0.9734     0.0000
 83   0     0.9208     1.0000     0.0792     0.9727     0.9727    -0.0000
 84   0     0.9172     1.0000     0.0828     0.9736     0.9736    -0.0000
 85   0     0.9167     1.0000     0.0833     0.9795     0.9795    -0.0000
 86   0     0.9232     1.0000     0.0768     0.9859     0.9859     0.0000
 87   0     0.9118     1.0000     0.0882     0.9744     0.9744    -0.0000
 88   0     0.9081     1.0000     0.0919     0.9744     0.9744    -0.0000
 89   0     0.9364     1.0000     0.0636     0.9904     0.9904    -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                0.968710
                0             6               4            6                0.963459
                0             6               5            1                0.996407
                0             6               6            1                0.995528
                1             6               2            6                0.975952
                1             6               7            1                0.985932
                1             6               8            1                0.990906
                2             6               3            6                0.971348
                2             6               9            1                0.983383
                2             6              10            1                0.989252
                3             6               4            6                0.977611
                3             6              11            1                0.990017
                3             6              12            1                0.985635
                4             6              13            1                0.993249
                4             6              14            1                0.989265
               15             6              16            6                0.979170
               15             6              19            6                0.966863
               15             6              20            1                1.000270
               15             6              21            1                0.986616
               16             6              17            6                0.966774
               16             6              22            1                0.984711
               16             6              23            1                0.995878
               17             6              18            6                0.962863
               17             6              24            1                0.990133
               17             6              25            1                0.994124
               18             6              19            6                0.966506
               18             6              26            1                0.982478
               18             6              27            1                0.995027
               19             6              28            1                0.987651
               19             6              29            1                0.995217
               30             6              31            6                0.966741
               30             6              34            6                0.972841
               30             6              35            1                0.992458
               30             6              36            1                0.990883
               31             6              32            6                0.963713
               31             6              37            1                0.993173
               31             6              38            1                0.992626
               32             6              33            6                0.964553
               32             6              39            1                0.984404
               32             6              40            1                0.999168
               33             6              34            6                0.961495
               33             6              41            1                0.989366
               33             6              42            1                1.000678
               34             6              43            1                0.993196
               34             6              44            1                0.997937
               45             6              46            6                0.987272
               45             6              49            6                0.961352
               45             6              50            1                0.985023
               45             6              51            1                0.990928
               46             6              47            6                0.968398
               46             6              52            1                0.995678
               46             6              53            1                0.982351
               47             6              48            6                0.969929
               47             6              54            1                0.998657
               47             6              55            1                0.989359
               48             6              49            6                0.950738
               48             6              56            1                0.998780
               48             6              57            1                0.989802
               49             6              58            1                0.987144
               49             6              59            1                1.003708
               60             6              61            6                0.950999
               60             6              64            6                0.974706
               60             6              65            1                0.980255
               60             6              66            1                1.003510
               61             6              62            6                0.995199
               61             6              67            1                0.994466
               61             6              68            1                0.980688
               62             6              63            6                0.968104
               62             6              69            1                0.983020
               62             6              70            1                0.993647
               63             6              64            6                0.978996
               63             6              71            1                0.988511
               63             6              72            1                0.994259
               64             6              73            1                0.991807
               64             6              74            1                0.986414
               75             6              76            6                0.953798
               75             6              79            6                0.973660
               75             6              80            1                0.991179
               75             6              81            1                0.998523
               76             6              77            6                0.970622
               76             6              82            1                0.994958
               76             6              83            1                0.996760
               77             6              78            6                0.983963
               77             6              84            1                0.985740
               77             6              85            1                0.992358
               78             6              79            6                0.967172
               78             6              86            1                0.995683
               78             6              87            1                0.994868
               79             6              88            1                0.986121
               79             6              89            1                0.990953
# -----------------------------------------------------------
$ 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     6.1416     6.0000    -0.1416     3.9933     3.6775     0.3158
  1   0     6.1936     6.0000    -0.1936     4.0119     3.6846     0.3273
  2   0     6.1636     6.0000    -0.1636     3.9942     3.6673     0.3269
  3   0     6.1728     6.0000    -0.1728     4.0051     3.6814     0.3237
  4   0     6.1922     6.0000    -0.1922     4.0154     3.6940     0.3214
  5   0     0.9170     1.0000     0.0830     0.9920     0.9403     0.0517
  6   0     0.9135     1.0000     0.0865     0.9924     0.9447     0.0477
  7   0     0.9110     1.0000     0.0890     0.9842     0.9322     0.0520
  8   0     0.9149     1.0000     0.0851     0.9880     0.9360     0.0520
  9   0     0.9076     1.0000     0.0924     0.9872     0.9353     0.0519
 10   0     0.9179     1.0000     0.0821     0.9894     0.9384     0.0510
 11   0     0.9235     1.0000     0.0765     0.9876     0.9340     0.0536
 12   0     0.9046     1.0000     0.0954     0.9861     0.9367     0.0494
 13   0     0.9127     1.0000     0.0873     0.9852     0.9344     0.0508
 14   0     0.9130     1.0000     0.0870     0.9857     0.9338     0.0519
 15   0     6.1808     6.0000    -0.1808     4.0100     3.6867     0.3233
 16   0     6.1184     6.0000    -0.1184     3.9952     3.6642     0.3310
 17   0     6.2156     6.0000    -0.2156     4.0050     3.6728     0.3322
 18   0     6.1454     6.0000    -0.1454     3.9638     3.6392     0.3246
 19   0     6.2192     6.0000    -0.2192     4.0060     3.6749     0.3311
 20   0     0.9148     1.0000     0.0852     0.9873     0.9363     0.0510
 21   0     0.9042     1.0000     0.0958     0.9846     0.9324     0.0522
 22   0     0.9099     1.0000     0.0901     0.9846     0.9302     0.0544
 23   0     0.9217     1.0000     0.0783     0.9946     0.9395     0.0551
 24   0     0.9352     1.0000     0.0648     0.9981     0.9439     0.0542
 25   0     0.9017     1.0000     0.0983     0.9793     0.9269     0.0524
 26   0     0.8948     1.0000     0.1052     0.9843     0.9344     0.0499
 27   0     0.9188     1.0000     0.0812     0.9900     0.9371     0.0529
 28   0     0.9088     1.0000     0.0912     0.9857     0.9307     0.0550
 29   0     0.9098     1.0000     0.0902     0.9793     0.9252     0.0541
 30   0     6.1400     6.0000    -0.1400     3.9942     3.6745     0.3197
 31   0     6.2117     6.0000    -0.2117     4.0116     3.6865     0.3251
 32   0     6.1342     6.0000    -0.1342     3.9768     3.6577     0.3191
 33   0     6.1779     6.0000    -0.1779     3.9994     3.6794     0.3200
 34   0     6.1904     6.0000    -0.1904     3.9971     3.6727     0.3244
 35   0     0.9175     1.0000     0.0825     0.9882     0.9371     0.0511
 36   0     0.9124     1.0000     0.0876     0.9878     0.9381     0.0497
 37   0     0.9138     1.0000     0.0862     0.9860     0.9335     0.0525
 38   0     0.9089     1.0000     0.0911     0.9810     0.9286     0.0524
 39   0     0.9117     1.0000     0.0883     0.9874     0.9329     0.0545
 40   0     0.9211     1.0000     0.0789     1.0088     0.9584     0.0504
 41   0     0.9158     1.0000     0.0842     0.9838     0.9307     0.0531
 42   0     0.9140     1.0000     0.0860     0.9846     0.9346     0.0500
 43   0     0.9130     1.0000     0.0870     0.9873     0.9366     0.0507
 44   0     0.9183     1.0000     0.0817     0.9848     0.9323     0.0525
 45   0     6.1790     6.0000    -0.1790     4.0265     3.7048     0.3217
 46   0     6.1547     6.0000    -0.1547     4.0120     3.6940     0.3180
 47   0     6.1556     6.0000    -0.1556     4.0003     3.6895     0.3108
 48   0     6.1946     6.0000    -0.1946     3.9925     3.6704     0.3221
 49   0     6.1501     6.0000    -0.1501     3.9594     3.6393     0.3201
 50   0     0.9033     1.0000     0.0967     0.9829     0.9314     0.0515
 51   0     0.9179     1.0000     0.0821     0.9889     0.9369     0.0520
 52   0     0.9160     1.0000     0.0840     0.9877     0.9372     0.0505
 53   0     0.9093     1.0000     0.0907     0.9849     0.9305     0.0544
 54   0     0.9186     1.0000     0.0814     0.9903     0.9418     0.0485
 55   0     0.9204     1.0000     0.0796     0.9846     0.9319     0.0527
 56   0     0.9268     1.0000     0.0732     0.9824     0.9272     0.0552
 57   0     0.9089     1.0000     0.0911     0.9795     0.9257     0.0538
 58   0     0.9046     1.0000     0.0954     0.9816     0.9309     0.0507
 59   0     0.9409     1.0000     0.0591     0.9999     0.9465     0.0534
 60   0     6.2149     6.0000    -0.2149     3.9927     3.6672     0.3255
 61   0     6.1336     6.0000    -0.1336     3.9798     3.6561     0.3237
 62   0     6.1850     6.0000    -0.1850     4.0430     3.7196     0.3234
 63   0     6.1587     6.0000    -0.1587     4.0007     3.6783     0.3224
 64   0     6.1313     6.0000    -0.1313     4.0264     3.7119     0.3145
 65   0     0.8958     1.0000     0.1042     0.9853     0.9327     0.0526
 66   0     0.9321     1.0000     0.0679     0.9834     0.9285     0.0549
 67   0     0.9278     1.0000     0.0722     0.9883     0.9354     0.0529
 68   0     0.9058     1.0000     0.0942     0.9811     0.9294     0.0517
 69   0     0.9075     1.0000     0.0925     0.9850     0.9330     0.0520
 70   0     0.9284     1.0000     0.0716     1.0003     0.9493     0.0510
 71   0     0.9065     1.0000     0.0935     0.9978     0.9481     0.0497
 72   0     0.9348     1.0000     0.0652     0.9890     0.9321     0.0569
 73   0     0.9192     1.0000     0.0808     0.9862     0.9375     0.0487
 74   0     0.9168     1.0000     0.0832     0.9844     0.9329     0.0515
 75   0     6.1985     6.0000    -0.1985     3.9825     3.6598     0.3227
 76   0     6.1732     6.0000    -0.1732     3.9814     3.6626     0.3188
 77   0     6.1729     6.0000    -0.1729     4.0158     3.6986     0.3172
 78   0     6.1198     6.0000    -0.1198     4.0178     3.7091     0.3087
 79   0     6.1790     6.0000    -0.1790     4.0033     3.6832     0.3201
 80   0     0.9168     1.0000     0.0832     0.9838     0.9317     0.0521
 81   0     0.9210     1.0000     0.0790     0.9896     0.9371     0.0525
 82   0     0.9135     1.0000     0.0865     0.9826     0.9292     0.0534
 83   0     0.9170     1.0000     0.0830     0.9823     0.9290     0.0533
 84   0     0.9134     1.0000     0.0866     0.9830     0.9289     0.0541
 85   0     0.9128     1.0000     0.0872     0.9886     0.9360     0.0526
 86   0     0.9191     1.0000     0.0809     0.9953     0.9469     0.0484
 87   0     0.9080     1.0000     0.0920     0.9836     0.9313     0.0523
 88   0     0.9042     1.0000     0.0958     0.9833     0.9332     0.0501
 89   0     0.9323     1.0000     0.0677     1.0002     0.9473     0.0529
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.905255
                0             6               4            6                0.900867
                0             6               5            1                0.955339
                0             6               6            1                0.958149
                1             6               2            6                0.909271
                1             6               7            1                0.944846
                1             6               8            1                0.949651
                2             6               3            6                0.905336
                2             6               9            1                0.942485
                2             6              10            1                0.949534
                3             6               4            6                0.914456
                3             6              11            1                0.947684
                3             6              12            1                0.946903
                4             6              13            1                0.952956
                4             6              14            1                0.948423
               15             6              16            6                0.915233
               15             6              19            6                0.903398
               15             6              20            1                0.959321
               15             6              21            1                0.945248
               16             6              17            6                0.901848
               16             6              22            1                0.940688
               16             6              23            1                0.951355
               17             6              18            6                0.895981
               17             6              24            1                0.948245
               17             6              25            1                0.951720
               18             6              19            6                0.902720
               18             6              26            1                0.942823
               18             6              27            1                0.952743
               19             6              28            1                0.943702
               19             6              29            1                0.951654
               30             6              31            6                0.903700
               30             6              34            6                0.906133
               30             6              35            1                0.951983
               30             6              36            1                0.951873
               31             6              32            6                0.900600
               31             6              37            1                0.951508
               31             6              38            1                0.950808
               32             6              33            6                0.901619
               32             6              39            1                0.940720
               32             6              40            1                0.959633
               33             6              34            6                0.898753
               33             6              41            1                0.947267
               33             6              42            1                0.961051
               34             6              43            1                0.953313
               34             6              44            1                0.956165
               45             6              46            6                0.924022
               45             6              49            6                0.896793
               45             6              50            1                0.944150
               45             6              51            1                0.949804
               46             6              47            6                0.907303
               46             6              52            1                0.955767
               46             6              53            1                0.938830
               47             6              48            6                0.908916
               47             6              54            1                0.960715
               47             6              55            1                0.947887
               48             6              49            6                0.890043
               48             6              56            1                0.955004
               48             6              57            1                0.946577
               49             6              58            1                0.946687
               49             6              59            1                0.961533
               60             6              61            6                0.888249
               60             6              64            6                0.913714
               60             6              65            1                0.938432
               60             6              66            1                0.959656
               61             6              62            6                0.929173
               61             6              67            1                0.952434
               61             6              68            1                0.940106
               62             6              63            6                0.904833
               62             6              69            1                0.941860
               62             6              70            1                0.953510
               63             6              64            6                0.914971
               63             6              71            1                0.949317
               63             6              72            1                0.949057
               64             6              73            1                0.953580
               64             6              74            1                0.946066
               75             6              76            6                0.891818
               75             6              79            6                0.909130
               75             6              80            1                0.949875
               75             6              81            1                0.956864
               76             6              77            6                0.910454
               76             6              82            1                0.952081
               76             6              83            1                0.954263
               77             6              78            6                0.923624
               77             6              84            1                0.942643
               77             6              85            1                0.950441
               78             6              79            6                0.907233
               78             6              86            1                0.958034
               78             6              87            1                0.953030
               79             6              88            1                0.946264
               79             6              89            1                0.949202
# -----------------------------------------------------------
$ 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     6.2027     6.0000    -0.2027     3.9840     3.6720     0.3120
  1   0     6.2349     6.0000    -0.2349     3.9892     3.6661     0.3231
  2   0     6.2120     6.0000    -0.2120     3.9772     3.6542     0.3230
  3   0     6.2182     6.0000    -0.2182     3.9877     3.6681     0.3196
  4   0     6.2374     6.0000    -0.2374     3.9968     3.6795     0.3173
  5   0     0.8878     1.0000     0.1122     0.9837     0.9333     0.0504
  6   0     0.8894     1.0000     0.1106     0.9837     0.9371     0.0466
  7   0     0.8890     1.0000     0.1110     0.9777     0.9267     0.0510
  8   0     0.8897     1.0000     0.1103     0.9797     0.9288     0.0509
  9   0     0.8849     1.0000     0.1151     0.9792     0.9283     0.0509
 10   0     0.8945     1.0000     0.1055     0.9831     0.9331     0.0500
 11   0     0.8990     1.0000     0.1010     0.9791     0.9265     0.0526
 12   0     0.8824     1.0000     0.1176     0.9787     0.9303     0.0484
 13   0     0.8873     1.0000     0.1127     0.9764     0.9267     0.0497
 14   0     0.8900     1.0000     0.1100     0.9786     0.9277     0.0509
 15   0     6.2361     6.0000    -0.2361     3.9967     3.6775     0.3192
 16   0     6.1735     6.0000    -0.1735     3.9836     3.6571     0.3265
 17   0     6.2685     6.0000    -0.2685     3.9915     3.6638     0.3277
 18   0     6.1960     6.0000    -0.1960     3.9520     3.6316     0.3204
 19   0     6.2586     6.0000    -0.2586     3.9827     3.6563     0.3264
 20   0     0.8868     1.0000     0.1132     0.9774     0.9276     0.0498
 21   0     0.8798     1.0000     0.1202     0.9773     0.9263     0.0510
 22   0     0.8867     1.0000     0.1133     0.9778     0.9245     0.0533
 23   0     0.8970     1.0000     0.1030     0.9869     0.9329     0.0540
 24   0     0.9065     1.0000     0.0935     0.9919     0.9390     0.0529
 25   0     0.8764     1.0000     0.1236     0.9726     0.9214     0.0512
 26   0     0.8741     1.0000     0.1259     0.9795     0.9306     0.0489
 27   0     0.8917     1.0000     0.1083     0.9810     0.9293     0.0517
 28   0     0.8842     1.0000     0.1158     0.9771     0.9232     0.0539
 29   0     0.8849     1.0000     0.1151     0.9716     0.9186     0.0530
 30   0     6.1981     6.0000    -0.1981     3.9775     3.6614     0.3161
 31   0     6.2565     6.0000    -0.2565     3.9976     3.6767     0.3209
 32   0     6.1906     6.0000    -0.1906     3.9697     3.6548     0.3149
 33   0     6.2303     6.0000    -0.2303     3.9813     3.6653     0.3160
 34   0     6.2372     6.0000    -0.2372     3.9688     3.6482     0.3206
 35   0     0.8917     1.0000     0.1083     0.9796     0.9295     0.0501
 36   0     0.8880     1.0000     0.1120     0.9805     0.9318     0.0487
 37   0     0.8883     1.0000     0.1117     0.9774     0.9260     0.0514
 38   0     0.8839     1.0000     0.1161     0.9742     0.9229     0.0513
 39   0     0.8883     1.0000     0.1117     0.9802     0.9268     0.0534
 40   0     0.8911     1.0000     0.1089     0.9968     0.9476     0.0492
 41   0     0.8901     1.0000     0.1099     0.9753     0.9232     0.0521
 42   0     0.8878     1.0000     0.1122     0.9767     0.9278     0.0489
 43   0     0.8870     1.0000     0.1130     0.9783     0.9287     0.0496
 44   0     0.8920     1.0000     0.1080     0.9764     0.9249     0.0515
 45   0     6.2248     6.0000    -0.2248     4.0099     3.6921     0.3178
 46   0     6.2037     6.0000    -0.2037     3.9981     3.6842     0.3139
 47   0     6.2132     6.0000    -0.2132     3.9831     3.6761     0.3070
 48   0     6.2336     6.0000    -0.2336     3.9652     3.6477     0.3175
 49   0     6.2126     6.0000    -0.2126     3.9509     3.6347     0.3162
 50   0     0.8825     1.0000     0.1175     0.9775     0.9270     0.0505
 51   0     0.8925     1.0000     0.1075     0.9801     0.9291     0.0510
 52   0     0.8919     1.0000     0.1081     0.9808     0.9313     0.0495
 53   0     0.8864     1.0000     0.1136     0.9775     0.9241     0.0534
 54   0     0.8909     1.0000     0.1091     0.9816     0.9343     0.0473
 55   0     0.8949     1.0000     0.1051     0.9763     0.9246     0.0517
 56   0     0.9012     1.0000     0.0988     0.9744     0.9203     0.0541
 57   0     0.8847     1.0000     0.1153     0.9731     0.9204     0.0527
 58   0     0.8797     1.0000     0.1203     0.9739     0.9243     0.0496
 59   0     0.9077     1.0000     0.0923     0.9857     0.9337     0.0520
 60   0     6.2500     6.0000    -0.2500     3.9607     3.6399     0.3208
 61   0     6.1918     6.0000    -0.1918     3.9618     3.6421     0.3197
 62   0     6.2328     6.0000    -0.2328     4.0181     3.6990     0.3191
 63   0     6.2079     6.0000    -0.2079     3.9819     3.6639     0.3180
 64   0     6.1907     6.0000    -0.1907     4.0053     3.6947     0.3106
 65   0     0.8746     1.0000     0.1254     0.9784     0.9268     0.0516
 66   0     0.9054     1.0000     0.0946     0.9745     0.9207     0.0538
 67   0     0.9014     1.0000     0.0986     0.9802     0.9285     0.0517
 68   0     0.8842     1.0000     0.1158     0.9777     0.9270     0.0507
 69   0     0.8859     1.0000     0.1141     0.9798     0.9288     0.0510
 70   0     0.8962     1.0000     0.1038     0.9909     0.9414     0.0495
 71   0     0.8823     1.0000     0.1177     0.9913     0.9428     0.0485
 72   0     0.9075     1.0000     0.0925     0.9837     0.9282     0.0555
 73   0     0.8966     1.0000     0.1034     0.9795     0.9319     0.0476
 74   0     0.8891     1.0000     0.1109     0.9786     0.9284     0.0502
 75   0     6.2435     6.0000    -0.2435     3.9625     3.6440     0.3185
 76   0     6.2185     6.0000    -0.2185     3.9617     3.6471     0.3146
 77   0     6.2175     6.0000    -0.2175     4.0068     3.6941     0.3127
 78   0     6.1803     6.0000    -0.1803     4.0109     3.7060     0.3049
 79   0     6.2334     6.0000    -0.2334     3.9963     3.6803     0.3160
 80   0     0.8911     1.0000     0.1089     0.9781     0.9271     0.0510
 81   0     0.8947     1.0000     0.1053     0.9800     0.9287     0.0513
 82   0     0.8892     1.0000     0.1108     0.9751     0.9227     0.0524
 83   0     0.8924     1.0000     0.1076     0.9746     0.9223     0.0523
 84   0     0.8912     1.0000     0.1088     0.9761     0.9229     0.0532
 85   0     0.8894     1.0000     0.1106     0.9797     0.9281     0.0516
 86   0     0.8918     1.0000     0.1082     0.9849     0.9376     0.0473
 87   0     0.8854     1.0000     0.1146     0.9764     0.9250     0.0514
 88   0     0.8822     1.0000     0.1178     0.9773     0.9282     0.0491
 89   0     0.9019     1.0000     0.0981     0.9889     0.9373     0.0516
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.913831
                0             6               4            6                0.910173
                0             6               5            1                0.942730
                0             6               6            1                0.947335
                1             6               2            6                0.914386
                1             6               7            1                0.932843
                1             6               8            1                0.937512
                2             6               3            6                0.912991
                2             6               9            1                0.930841
                2             6              10            1                0.938636
                3             6               4            6                0.922267
                3             6              11            1                0.934021
                3             6              12            1                0.936016
                4             6              13            1                0.940483
                4             6              14            1                0.936118
               15             6              16            6                0.926798
               15             6              19            6                0.906884
               15             6              20            1                0.947415
               15             6              21            1                0.930903
               16             6              17            6                0.909308
               16             6              22            1                0.927987
               16             6              23            1                0.936685
               17             6              18            6                0.899668
               17             6              24            1                0.936851
               17             6              25            1                0.939226
               18             6              19            6                0.913531
               18             6              26            1                0.933007
               18             6              27            1                0.940984
               19             6              28            1                0.927369
               19             6              29            1                0.939169
               30             6              31            6                0.911424
               30             6              34            6                0.906588
               30             6              35            1                0.941442
               30             6              36            1                0.941720
               31             6              32            6                0.910637
               31             6              37            1                0.939728
               31             6              38            1                0.939469
               32             6              33            6                0.910636
               32             6              39            1                0.928698
               32             6              40            1                0.949319
               33             6              34            6                0.904015
               33             6              41            1                0.933441
               33             6              42            1                0.949875
               34             6              43            1                0.941497
               34             6              44            1                0.944811
               45             6              46            6                0.932179
               45             6              49            6                0.905117
               45             6              50            1                0.933376
               45             6              51            1                0.938588
               46             6              47            6                0.915353
               46             6              52            1                0.945582
               46             6              53            1                0.925290
               47             6              48            6                0.916719
               47             6              54            1                0.951008
               47             6              55            1                0.933502
               48             6              49            6                0.898811
               48             6              56            1                0.938753
               48             6              57            1                0.933594
               49             6              58            1                0.936204
               49             6              59            1                0.947769
               60             6              61            6                0.895840
               60             6              64            6                0.918668
               60             6              65            1                0.925227
               60             6              66            1                0.943729
               61             6              62            6                0.934736
               61             6              67            1                0.941400
               61             6              68            1                0.928152
               62             6              63            6                0.910527
               62             6              69            1                0.929596
               62             6              70            1                0.942807
               63             6              64            6                0.923314
               63             6              71            1                0.938476
               63             6              72            1                0.933933
               64             6              73            1                0.941312
               64             6              74            1                0.933795
               75             6              76            6                0.901181
               75             6              79            6                0.914995
               75             6              80            1                0.937755
               75             6              81            1                0.942257
               76             6              77            6                0.922541
               76             6              82            1                0.937560
               76             6              83            1                0.938788
               77             6              78            6                0.938937
               77             6              84            1                0.927421
               77             6              85            1                0.934393
               78             6              79            6                0.920691
               78             6              86            1                0.946172
               78             6              87            1                0.936086
               79             6              88            1                0.934431
               79             6              89            1                0.936105
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.2243441248
        Correlation Energy:       -5.0537464216
        Total MP2 Energy:      -1176.2780905465
# -----------------------------------------------------------
$ 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) :        0.2026337871
        Electronic Contribution:
                  0    
      0       0.495399
      1       0.635889
      2       0.373160
        Nuclear Contribution:
                  0    
      0      -0.490037
      1      -0.706938
      2      -0.337402
        Total Dipole moment:
                  0    
      0       0.005362
      1      -0.071049
      2       0.035758
# -----------------------------------------------------------
$ 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) :        0.2045073655
        Electronic Contribution:
                  0    
      0       0.494430
      1       0.635106
      2       0.373378
        Nuclear Contribution:
                  0    
      0      -0.490037
      1      -0.706938
      2      -0.337402
        Total Dipole moment:
                  0    
      0       0.004393
      1      -0.071833
      2       0.035976
# -----------------------------------------------------------
$ 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) :        0.2195360100
        Electronic Contribution:
                  0    
      0       0.474192
      1       0.630084
      2       0.373488
        Nuclear Contribution:
                  0    
      0      -0.490037
      1      -0.706938
      2      -0.337402
        Total Dipole moment:
                  0    
      0      -0.015845
      1      -0.076855
      2       0.036085
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     19.110000000000   21.620000000000   18.010000000000
               1 C     17.910000000000   22.250000000000   18.760000000000
               2 C     16.730000000000   21.190000000000   18.630000000000
               3 C     17.020000000000   20.490000000000   17.230000000000
               4 C     18.560000000000   20.510000000000   17.070000000000
               5 H     19.810000000000   21.200000000000   18.730000000000
               6 H     19.550000000000   22.360000000000   17.450000000000
               7 H     17.670000000000   23.240000000000   18.330000000000
               8 H     18.160000000000   22.320000000000   19.820000000000
               9 H     15.780000000000   21.750000000000   18.670000000000
              10 H     16.850000000000   20.490000000000   19.430000000000
              11 H     16.530000000000   21.160000000000   16.490000000000
              12 H     16.580000000000   19.520000000000   17.190000000000
              13 H     18.770000000000   20.740000000000   16.040000000000
              14 H     18.940000000000   19.500000000000   17.240000000000
              15 C     20.330000000000   18.200000000000   22.160000000000
              16 C     20.660000000000   19.240000000000   21.040000000000
              17 C     21.870000000000   18.760000000000   20.180000000000
              18 C     22.140000000000   17.260000000000   20.650000000000
              19 C     21.070000000000   16.900000000000   21.740000000000
              20 H     19.270000000000   18.050000000000   22.140000000000
              21 H     20.570000000000   18.520000000000   23.190000000000
              22 H     20.960000000000   20.230000000000   21.500000000000
              23 H     19.820000000000   19.310000000000   20.280000000000
              24 H     22.760000000000   19.360000000000   20.350000000000
              25 H     21.640000000000   18.760000000000   19.100000000000
              26 H     23.170000000000   17.140000000000   20.950000000000
              27 H     21.880000000000   16.640000000000   19.790000000000
              28 H     21.520000000000   16.320000000000   22.610000000000
              29 H     20.260000000000   16.210000000000   21.390000000000
              30 C     26.720000000000   13.430000000000   18.320000000000
              31 C     26.200000000000   14.890000000000   18.330000000000
              32 C     24.650000000000   14.900000000000   18.070000000000
              33 C     24.170000000000   13.450000000000   17.850000000000
              34 C     25.410000000000   12.540000000000   18.050000000000
              35 H     27.120000000000   13.170000000000   19.290000000000
              36 H     27.460000000000   13.290000000000   17.570000000000
              37 H     26.790000000000   15.430000000000   17.580000000000
              38 H     26.450000000000   15.360000000000   19.290000000000
              39 H     24.380000000000   15.530000000000   17.160000000000
              40 H     24.060000000000   15.170000000000   18.890000000000
              41 H     23.690000000000   13.280000000000   16.860000000000
              42 H     23.450000000000   13.100000000000   18.540000000000
              43 H     25.570000000000   11.870000000000   17.240000000000
              44 H     25.270000000000   11.870000000000   18.900000000000
              45 C     19.510000000000   18.310000000000   26.760000000000
              46 C     19.210000000000   17.410000000000   27.990000000000
              47 C     18.070000000000   16.480000000000   27.610000000000
              48 C     17.490000000000   16.920000000000   26.280000000000
              49 C     18.390000000000   17.980000000000   25.700000000000
              50 H     20.510000000000   18.160000000000   26.320000000000
              51 H     19.370000000000   19.350000000000   27.050000000000
              52 H     18.830000000000   18.000000000000   28.800000000000
              53 H     20.110000000000   16.780000000000   28.320000000000
              54 H     17.360000000000   16.480000000000   28.360000000000
              55 H     18.340000000000   15.430000000000   27.440000000000
              56 H     16.480000000000   17.390000000000   26.470000000000
              57 H     17.310000000000   16.130000000000   25.490000000000
              58 H     17.800000000000   18.770000000000   25.260000000000
              59 H     18.870000000000   17.550000000000   24.830000000000
              60 C     26.370000000000   21.130000000000   17.350000000000
              61 C     25.010000000000   20.600000000000   16.920000000000
              62 C     24.800000000000   19.180000000000   17.560000000000
              63 C     25.780000000000   19.150000000000   18.750000000000
              64 C     26.720000000000   20.370000000000   18.610000000000
              65 H     26.510000000000   22.250000000000   17.350000000000
              66 H     27.000000000000   20.770000000000   16.510000000000
              67 H     25.180000000000   20.370000000000   15.870000000000
              68 H     24.300000000000   21.400000000000   17.160000000000
              69 H     24.940000000000   18.380000000000   16.810000000000
              70 H     23.800000000000   19.170000000000   17.880000000000
              71 H     26.290000000000   18.210000000000   18.800000000000
              72 H     25.150000000000   19.380000000000   19.660000000000
              73 H     27.670000000000   19.950000000000   18.530000000000
              74 H     26.620000000000   21.040000000000   19.450000000000
              75 C     24.810000000000   22.200000000000   21.980000000000
              76 C     24.360000000000   23.170000000000   23.060000000000
              77 C     23.940000000000   24.440000000000   22.400000000000
              78 C     23.860000000000   24.110000000000   20.930000000000
              79 C     24.810000000000   22.970000000000   20.640000000000
              80 H     24.240000000000   21.270000000000   21.930000000000
              81 H     25.810000000000   21.970000000000   22.310000000000
              82 H     25.170000000000   23.340000000000   23.820000000000
              83 H     23.540000000000   22.640000000000   23.580000000000
              84 H     24.670000000000   25.300000000000   22.580000000000
              85 H     22.990000000000   24.680000000000   22.910000000000
              86 H     24.090000000000   24.910000000000   20.320000000000
              87 H     22.820000000000   23.830000000000   20.670000000000
              88 H     25.840000000000   23.190000000000   20.410000000000
              89 H     24.410000000000   22.240000000000   19.940000000000
