-------------------------------------------------------------
----------------------- !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:    -1171.2035770696
# -----------------------------------------------------------
$ 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     6.2181     6.0000    -0.2181     3.8867     3.8867     0.0000
  1   0     6.1677     6.0000    -0.1677     3.9131     3.9131     0.0000
  2   0     6.1158     6.0000    -0.1158     3.9161     3.9161    -0.0000
  3   0     6.1332     6.0000    -0.1332     3.8784     3.8784    -0.0000
  4   0     6.1734     6.0000    -0.1734     3.9084     3.9084     0.0000
  5   0     0.9145     1.0000     0.0855     0.9703     0.9703     0.0000
  6   0     0.9144     1.0000     0.0856     0.9740     0.9740     0.0000
  7   0     0.9138     1.0000     0.0862     0.9739     0.9739     0.0000
  8   0     0.9030     1.0000     0.0970     0.9758     0.9758     0.0000
  9   0     0.9306     1.0000     0.0694     0.9763     0.9763     0.0000
 10   0     0.9080     1.0000     0.0920     0.9677     0.9677    -0.0000
 11   0     0.9202     1.0000     0.0798     0.9809     0.9809     0.0000
 12   0     0.9384     1.0000     0.0616     0.9876     0.9876    -0.0000
 13   0     0.9259     1.0000     0.0741     0.9770     0.9770     0.0000
 14   0     0.9169     1.0000     0.0831     0.9727     0.9727     0.0000
 15   0     6.0861     6.0000    -0.0861     3.8832     3.8832     0.0000
 16   0     6.1704     6.0000    -0.1704     3.8570     3.8570    -0.0000
 17   0     6.1754     6.0000    -0.1754     3.8766     3.8766    -0.0000
 18   0     6.1454     6.0000    -0.1454     3.8928     3.8928     0.0000
 19   0     6.1691     6.0000    -0.1691     3.9274     3.9274    -0.0000
 20   0     0.9562     1.0000     0.0438     0.9945     0.9945     0.0000
 21   0     0.9240     1.0000     0.0760     0.9798     0.9798     0.0000
 22   0     0.9117     1.0000     0.0883     0.9750     0.9750     0.0000
 23   0     0.9493     1.0000     0.0507     0.9818     0.9818     0.0000
 24   0     0.9212     1.0000     0.0788     0.9800     0.9800     0.0000
 25   0     0.9163     1.0000     0.0837     0.9775     0.9775    -0.0000
 26   0     0.9085     1.0000     0.0915     0.9759     0.9759     0.0000
 27   0     0.9253     1.0000     0.0747     0.9760     0.9760     0.0000
 28   0     0.9191     1.0000     0.0809     0.9794     0.9794    -0.0000
 29   0     0.9204     1.0000     0.0796     0.9745     0.9745    -0.0000
 30   0     6.2090     6.0000    -0.2090     3.8620     3.8620     0.0000
 31   0     6.1790     6.0000    -0.1790     3.8794     3.8794     0.0000
 32   0     6.1727     6.0000    -0.1727     3.9047     3.9047    -0.0000
 33   0     6.1370     6.0000    -0.1370     3.9158     3.9158    -0.0000
 34   0     6.1305     6.0000    -0.1305     3.8816     3.8816     0.0000
 35   0     0.9138     1.0000     0.0862     0.9752     0.9752     0.0000
 36   0     0.9142     1.0000     0.0858     0.9621     0.9621     0.0000
 37   0     0.9244     1.0000     0.0756     0.9744     0.9744     0.0000
 38   0     0.9181     1.0000     0.0819     0.9782     0.9782     0.0000
 39   0     0.9234     1.0000     0.0766     0.9767     0.9767    -0.0000
 40   0     0.9076     1.0000     0.0924     0.9713     0.9713    -0.0000
 41   0     0.9108     1.0000     0.0892     0.9695     0.9695    -0.0000
 42   0     0.9215     1.0000     0.0785     0.9836     0.9836     0.0000
 43   0     0.9284     1.0000     0.0716     0.9871     0.9871     0.0000
 44   0     0.9066     1.0000     0.0934     0.9728     0.9728     0.0000
 45   0     6.1667     6.0000    -0.1667     3.9319     3.9319     0.0000
 46   0     6.0715     6.0000    -0.0715     3.8898     3.8898     0.0000
 47   0     6.1863     6.0000    -0.1863     3.8975     3.8975    -0.0000
 48   0     6.1776     6.0000    -0.1776     3.8736     3.8736    -0.0000
 49   0     6.1544     6.0000    -0.1544     3.9061     3.9061    -0.0000
 50   0     0.9089     1.0000     0.0911     0.9731     0.9731    -0.0000
 51   0     0.9298     1.0000     0.0702     0.9745     0.9745    -0.0000
 52   0     0.9414     1.0000     0.0586     0.9836     0.9836     0.0000
 53   0     0.9226     1.0000     0.0774     0.9817     0.9817     0.0000
 54   0     0.9457     1.0000     0.0543     0.9829     0.9829    -0.0000
 55   0     0.9138     1.0000     0.0862     0.9747     0.9747    -0.0000
 56   0     0.9273     1.0000     0.0727     0.9736     0.9736    -0.0000
 57   0     0.9263     1.0000     0.0737     0.9772     0.9772     0.0000
 58   0     0.9217     1.0000     0.0783     0.9750     0.9750    -0.0000
 59   0     0.9110     1.0000     0.0890     0.9762     0.9762    -0.0000
 60   0     6.1336     6.0000    -0.1336     3.9021     3.9021     0.0000
 61   0     6.0937     6.0000    -0.0937     3.8811     3.8811    -0.0000
 62   0     6.1874     6.0000    -0.1874     3.9092     3.9092    -0.0000
 63   0     6.2029     6.0000    -0.2029     3.8997     3.8997     0.0000
 64   0     6.1659     6.0000    -0.1659     3.9304     3.9304     0.0000
 65   0     0.9269     1.0000     0.0731     0.9790     0.9790    -0.0000
 66   0     0.9201     1.0000     0.0799     0.9773     0.9773    -0.0000
 67   0     0.9414     1.0000     0.0586     0.9861     0.9861    -0.0000
 68   0     0.9144     1.0000     0.0856     0.9823     0.9823    -0.0000
 69   0     0.9371     1.0000     0.0629     0.9775     0.9775    -0.0000
 70   0     0.9256     1.0000     0.0744     0.9765     0.9765    -0.0000
 71   0     0.9226     1.0000     0.0774     0.9789     0.9789     0.0000
 72   0     0.9005     1.0000     0.0995     0.9732     0.9732     0.0000
 73   0     0.9260     1.0000     0.0740     0.9773     0.9773     0.0000
 74   0     0.9074     1.0000     0.0926     0.9783     0.9783     0.0000
 75   0     6.2366     6.0000    -0.2366     3.9054     3.9054    -0.0000
 76   0     6.1594     6.0000    -0.1594     3.8392     3.8392     0.0000
 77   0     6.1569     6.0000    -0.1569     3.9197     3.9197     0.0000
 78   0     6.1631     6.0000    -0.1631     3.8745     3.8745    -0.0000
 79   0     6.1017     6.0000    -0.1017     3.9017     3.9017    -0.0000
 80   0     0.9078     1.0000     0.0922     0.9714     0.9714    -0.0000
 81   0     0.9193     1.0000     0.0807     0.9725     0.9725    -0.0000
 82   0     0.9407     1.0000     0.0593     0.9873     0.9873     0.0000
 83   0     0.9165     1.0000     0.0835     0.9748     0.9748     0.0000
 84   0     0.9100     1.0000     0.0900     0.9778     0.9778     0.0000
 85   0     0.9194     1.0000     0.0806     0.9801     0.9801     0.0000
 86   0     0.9317     1.0000     0.0683     0.9745     0.9745    -0.0000
 87   0     0.9027     1.0000     0.0973     0.9691     0.9691    -0.0000
 88   0     0.9120     1.0000     0.0880     0.9736     0.9736    -0.0000
 89   0     0.9224     1.0000     0.0776     0.9872     0.9872    -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                0.952384
                0             6               4            6                0.971244
                0             6               5            1                1.002555
                0             6               6            1                0.999628
                1             6               2            6                0.993020
                1             6               7            1                0.996393
                1             6               8            1                0.989471
                2             6               3            6                0.958210
                2             6               9            1                1.007550
                2             6              10            1                0.992423
                3             6               4            6                0.978600
                3             6              11            1                0.991092
                3             6              12            1                0.997369
                4             6              13            1                0.993363
                4             6              14            1                0.997761
               15             6              16            6                0.956372
               15             6              19            6                0.969875
               15             6              20            1                1.010739
               15             6              21            1                0.998129
               16             6              17            6                0.952786
               16             6              22            1                0.987632
               16             6              23            1                0.996251
               17             6              18            6                0.962756
               17             6              24            1                1.000977
               17             6              25            1                0.994010
               18             6              19            6                0.981358
               18             6              26            1                0.987724
               18             6              27            1                0.996321
               19             6              28            1                0.995167
               19             6              29            1                0.993788
               30             6              31            6                0.955379
               30             6              34            6                0.949049
               30             6              35            1                0.989170
               30             6              36            1                0.998674
               31             6              32            6                0.974169
               31             6              37            1                0.998709
               31             6              38            1                0.990174
               32             6              33            6                0.980017
               32             6              39            1                0.994820
               32             6              40            1                0.988239
               33             6              34            6                0.975488
               33             6              41            1                0.987527
               33             6              42            1                0.994526
               34             6              43            1                1.009039
               34             6              44            1                0.983380
               45             6              46            6                0.982659
               45             6              49            6                0.976898
               45             6              50            1                0.990625
               45             6              51            1                1.003184
               46             6              47            6                0.970405
               46             6              52            1                0.996286
               46             6              53            1                0.985878
               47             6              48            6                0.969245
               47             6              54            1                1.001359
               47             6              55            1                0.991396
               48             6              49            6                0.962152
               48             6              56            1                0.990736
               48             6              57            1                0.988702
               49             6              58            1                1.003141
               49             6              59            1                0.988291
               60             6              61            6                0.977623
               60             6              64            6                0.983402
               60             6              65            1                0.989143
               60             6              66            1                0.990771
               61             6              62            6                0.976290
               61             6              67            1                0.985612
               61             6              68            1                0.982901
               62             6              63            6                0.970458
               62             6              69            1                0.992030
               62             6              70            1                0.988496
               63             6              64            6                0.976074
               63             6              71            1                1.001610
               63             6              72            1                0.979671
               64             6              73            1                0.995468
               64             6              74            1                0.985442
               75             6              76            6                0.945841
               75             6              79            6                0.982606
               75             6              80            1                0.995406
               75             6              81            1                0.997073
               76             6              77            6                0.972486
               76             6              82            1                0.996896
               76             6              83            1                0.996007
               77             6              78            6                0.959946
               77             6              84            1                0.997844
               77             6              85            1                0.992108
               78             6              79            6                0.974626
               78             6              86            1                0.999284
               78             6              87            1                0.988031
               79             6              88            1                0.989720
               79             6              89            1                0.995056
# -----------------------------------------------------------
$ 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     6.2251     6.0000    -0.2251     4.0009     3.6756     0.3253
  1   0     6.1760     6.0000    -0.1760     4.0234     3.7010     0.3224
  2   0     6.1248     6.0000    -0.1248     4.0243     3.7088     0.3155
  3   0     6.1415     6.0000    -0.1415     3.9882     3.6687     0.3195
  4   0     6.1815     6.0000    -0.1815     4.0193     3.6934     0.3259
  5   0     0.9105     1.0000     0.0895     0.9797     0.9302     0.0495
  6   0     0.9103     1.0000     0.0897     0.9831     0.9310     0.0521
  7   0     0.9100     1.0000     0.0900     0.9832     0.9324     0.0508
  8   0     0.8992     1.0000     0.1008     0.9846     0.9332     0.0514
  9   0     0.9267     1.0000     0.0733     0.9861     0.9328     0.0533
 10   0     0.9040     1.0000     0.0960     0.9768     0.9259     0.0509
 11   0     0.9161     1.0000     0.0839     0.9902     0.9383     0.0519
 12   0     0.9336     1.0000     0.0664     0.9968     0.9457     0.0511
 13   0     0.9221     1.0000     0.0779     0.9870     0.9324     0.0546
 14   0     0.9129     1.0000     0.0871     0.9821     0.9285     0.0536
 15   0     6.0936     6.0000    -0.0936     3.9860     3.6771     0.3089
 16   0     6.1784     6.0000    -0.1784     3.9695     3.6422     0.3273
 17   0     6.1824     6.0000    -0.1824     3.9856     3.6661     0.3195
 18   0     6.1532     6.0000    -0.1532     4.0005     3.6806     0.3199
 19   0     6.1770     6.0000    -0.1770     4.0341     3.7182     0.3159
 20   0     0.9528     1.0000     0.0472     1.0058     0.9538     0.0520
 21   0     0.9201     1.0000     0.0799     0.9893     0.9382     0.0511
 22   0     0.9077     1.0000     0.0923     0.9842     0.9300     0.0542
 23   0     0.9453     1.0000     0.0547     0.9924     0.9400     0.0524
 24   0     0.9175     1.0000     0.0825     0.9900     0.9403     0.0497
 25   0     0.9126     1.0000     0.0874     0.9871     0.9351     0.0520
 26   0     0.9048     1.0000     0.0952     0.9850     0.9327     0.0523
 27   0     0.9215     1.0000     0.0785     0.9857     0.9316     0.0541
 28   0     0.9152     1.0000     0.0848     0.9888     0.9396     0.0492
 29   0     0.9165     1.0000     0.0835     0.9838     0.9315     0.0523
 30   0     6.2165     6.0000    -0.2165     3.9764     3.6444     0.3320
 31   0     6.1860     6.0000    -0.1860     3.9888     3.6661     0.3227
 32   0     6.1807     6.0000    -0.1807     4.0142     3.6935     0.3207
 33   0     6.1441     6.0000    -0.1441     4.0201     3.7099     0.3102
 34   0     6.1393     6.0000    -0.1393     3.9914     3.6740     0.3174
 35   0     0.9099     1.0000     0.0901     0.9845     0.9343     0.0502
 36   0     0.9102     1.0000     0.0898     0.9717     0.9168     0.0549
 37   0     0.9208     1.0000     0.0792     0.9846     0.9305     0.0541
 38   0     0.9143     1.0000     0.0857     0.9878     0.9355     0.0523
 39   0     0.9196     1.0000     0.0804     0.9863     0.9328     0.0535
 40   0     0.9039     1.0000     0.0961     0.9804     0.9285     0.0519
 41   0     0.9069     1.0000     0.0931     0.9787     0.9270     0.0517
 42   0     0.9177     1.0000     0.0823     0.9932     0.9433     0.0499
 43   0     0.9244     1.0000     0.0756     0.9963     0.9478     0.0485
 44   0     0.9026     1.0000     0.0974     0.9817     0.9310     0.0507
 45   0     6.1744     6.0000    -0.1744     4.0377     3.7257     0.3120
 46   0     6.0796     6.0000    -0.0796     3.9929     3.6821     0.3108
 47   0     6.1943     6.0000    -0.1943     4.0088     3.6859     0.3229
 48   0     6.1846     6.0000    -0.1846     3.9830     3.6605     0.3225
 49   0     6.1626     6.0000    -0.1626     4.0141     3.6971     0.3170
 50   0     0.9051     1.0000     0.0949     0.9824     0.9326     0.0498
 51   0     0.9258     1.0000     0.0742     0.9842     0.9331     0.0511
 52   0     0.9372     1.0000     0.0628     0.9933     0.9387     0.0546
 53   0     0.9186     1.0000     0.0814     0.9908     0.9380     0.0528
 54   0     0.9424     1.0000     0.0576     0.9943     0.9361     0.0582
 55   0     0.9096     1.0000     0.0904     0.9835     0.9331     0.0504
 56   0     0.9232     1.0000     0.0768     0.9832     0.9283     0.0549
 57   0     0.9222     1.0000     0.0778     0.9867     0.9322     0.0545
 58   0     0.9178     1.0000     0.0822     0.9843     0.9332     0.0511
 59   0     0.9073     1.0000     0.0927     0.9854     0.9332     0.0522
 60   0     6.1421     6.0000    -0.1421     4.0102     3.6922     0.3180
 61   0     6.1015     6.0000    -0.1015     3.9866     3.6717     0.3149
 62   0     6.1960     6.0000    -0.1960     4.0231     3.6906     0.3325
 63   0     6.2096     6.0000    -0.2096     4.0103     3.6828     0.3275
 64   0     6.1737     6.0000    -0.1737     4.0380     3.7171     0.3209
 65   0     0.9228     1.0000     0.0772     0.9887     0.9366     0.0521
 66   0     0.9160     1.0000     0.0840     0.9866     0.9344     0.0522
 67   0     0.9373     1.0000     0.0627     0.9962     0.9411     0.0551
 68   0     0.9101     1.0000     0.0899     0.9911     0.9433     0.0478
 69   0     0.9331     1.0000     0.0669     0.9878     0.9336     0.0542
 70   0     0.9215     1.0000     0.0785     0.9861     0.9314     0.0547
 71   0     0.9189     1.0000     0.0811     0.9885     0.9383     0.0502
 72   0     0.8970     1.0000     0.1030     0.9823     0.9276     0.0547
 73   0     0.9221     1.0000     0.0779     0.9869     0.9353     0.0516
 74   0     0.9036     1.0000     0.0964     0.9872     0.9365     0.0507
 75   0     6.2446     6.0000    -0.2446     4.0228     3.6932     0.3296
 76   0     6.1663     6.0000    -0.1663     3.9499     3.6246     0.3253
 77   0     6.1642     6.0000    -0.1642     4.0269     3.7123     0.3146
 78   0     6.1719     6.0000    -0.1719     3.9875     3.6613     0.3262
 79   0     6.1085     6.0000    -0.1085     4.0038     3.6925     0.3113
 80   0     0.9042     1.0000     0.0958     0.9806     0.9274     0.0532
 81   0     0.9156     1.0000     0.0844     0.9821     0.9296     0.0525
 82   0     0.9372     1.0000     0.0628     0.9983     0.9418     0.0565
 83   0     0.9126     1.0000     0.0874     0.9841     0.9320     0.0521
 84   0     0.9061     1.0000     0.0939     0.9866     0.9393     0.0473
 85   0     0.9155     1.0000     0.0845     0.9893     0.9363     0.0530
 86   0     0.9278     1.0000     0.0722     0.9844     0.9276     0.0568
 87   0     0.8990     1.0000     0.1010     0.9781     0.9265     0.0516
 88   0     0.9082     1.0000     0.0918     0.9828     0.9316     0.0512
 89   0     0.9186     1.0000     0.0814     0.9966     0.9471     0.0495
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.887351
                0             6               4            6                0.909296
                0             6               5            1                0.963103
                0             6               6            1                0.957520
                1             6               2            6                0.931503
                1             6               7            1                0.956039
                1             6               8            1                0.948222
                2             6               3            6                0.898430
                2             6               9            1                0.964938
                2             6              10            1                0.951641
                3             6               4            6                0.914613
                3             6              11            1                0.949357
                3             6              12            1                0.956320
                4             6              13            1                0.949856
                4             6              14            1                0.954518
               15             6              16            6                0.895786
               15             6              19            6                0.907083
               15             6              20            1                0.970998
               15             6              21            1                0.957655
               16             6              17            6                0.887066
               16             6              22            1                0.943621
               16             6              23            1                0.955034
               17             6              18            6                0.900792
               17             6              24            1                0.962341
               17             6              25            1                0.952811
               18             6              19            6                0.919239
               18             6              26            1                0.946059
               18             6              27            1                0.953087
               19             6              28            1                0.956719
               19             6              29            1                0.951920
               30             6              31            6                0.890526
               30             6              34            6                0.884028
               30             6              35            1                0.949719
               30             6              36            1                0.953693
               31             6              32            6                0.912461
               31             6              37            1                0.955830
               31             6              38            1                0.948898
               32             6              33            6                0.918244
               32             6              39            1                0.952088
               32             6              40            1                0.946965
               33             6              34            6                0.915344
               33             6              41            1                0.946450
               33             6              42            1                0.955485
               34             6              43            1                0.970447
               34             6              44            1                0.943115
               45             6              46            6                0.923603
               45             6              49            6                0.913045
               45             6              50            1                0.951626
               45             6              51            1                0.962467
               46             6              47            6                0.911056
               46             6              52            1                0.952531
               46             6              53            1                0.943716
               47             6              48            6                0.906283
               47             6              54            1                0.955725
               47             6              55            1                0.951027
               48             6              49            6                0.902770
               48             6              56            1                0.946643
               48             6              57            1                0.944954
               49             6              58            1                0.962208
               49             6              59            1                0.946787
               60             6              61            6                0.916344
               60             6              64            6                0.920114
               60             6              65            1                0.948330
               60             6              66            1                0.949520
               61             6              62            6                0.912903
               61             6              67            1                0.941928
               61             6              68            1                0.945446
               62             6              63            6                0.905461
               62             6              69            1                0.949094
               62             6              70            1                0.944749
               63             6              64            6                0.910972
               63             6              71            1                0.961921
               63             6              72            1                0.935907
               64             6              73            1                0.954691
               64             6              74            1                0.945303
               75             6              76            6                0.883223
               75             6              79            6                0.920418
               75             6              80            1                0.952891
               75             6              81            1                0.955327
               76             6              77            6                0.909046
               76             6              82            1                0.952489
               76             6              83            1                0.954144
               77             6              78            6                0.900253
               77             6              84            1                0.960247
               77             6              85            1                0.949597
               78             6              79            6                0.910709
               78             6              86            1                0.953641
               78             6              87            1                0.946880
               79             6              88            1                0.948950
               79             6              89            1                0.956275
# -----------------------------------------------------------
$ 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     6.2747     6.0000    -0.2747     3.9961     3.6753     0.3208
  1   0     6.2225     6.0000    -0.2225     4.0049     3.6865     0.3184
  2   0     6.1862     6.0000    -0.1862     4.0094     3.6980     0.3114
  3   0     6.2098     6.0000    -0.2098     3.9821     3.6667     0.3154
  4   0     6.2286     6.0000    -0.2286     3.9988     3.6775     0.3213
  5   0     0.8819     1.0000     0.1181     0.9709     0.9226     0.0483
  6   0     0.8838     1.0000     0.1162     0.9750     0.9241     0.0509
  7   0     0.8855     1.0000     0.1145     0.9766     0.9269     0.0497
  8   0     0.8765     1.0000     0.1235     0.9766     0.9262     0.0504
  9   0     0.8968     1.0000     0.1032     0.9789     0.9270     0.0519
 10   0     0.8812     1.0000     0.1188     0.9709     0.9210     0.0499
 11   0     0.8849     1.0000     0.1151     0.9806     0.9301     0.0505
 12   0     0.9037     1.0000     0.0963     0.9849     0.9351     0.0498
 13   0     0.8945     1.0000     0.1055     0.9799     0.9266     0.0533
 14   0     0.8869     1.0000     0.1131     0.9759     0.9236     0.0523
 15   0     6.1601     6.0000    -0.1601     3.9703     3.6652     0.3051
 16   0     6.2256     6.0000    -0.2256     3.9568     3.6340     0.3228
 17   0     6.2343     6.0000    -0.2343     3.9698     3.6542     0.3156
 18   0     6.2013     6.0000    -0.2013     3.9855     3.6698     0.3157
 19   0     6.2249     6.0000    -0.2249     4.0105     3.6985     0.3120
 20   0     0.9212     1.0000     0.0788     0.9989     0.9482     0.0507
 21   0     0.8928     1.0000     0.1072     0.9798     0.9299     0.0499
 22   0     0.8830     1.0000     0.1170     0.9768     0.9238     0.0530
 23   0     0.9200     1.0000     0.0800     0.9861     0.9350     0.0511
 24   0     0.8903     1.0000     0.1097     0.9794     0.9309     0.0485
 25   0     0.8860     1.0000     0.1140     0.9787     0.9280     0.0507
 26   0     0.8814     1.0000     0.1186     0.9776     0.9264     0.0512
 27   0     0.8971     1.0000     0.1029     0.9771     0.9240     0.0531
 28   0     0.8906     1.0000     0.1094     0.9807     0.9325     0.0482
 29   0     0.8920     1.0000     0.1080     0.9765     0.9252     0.0513
 30   0     6.2636     6.0000    -0.2636     3.9570     3.6293     0.3277
 31   0     6.2311     6.0000    -0.2311     3.9680     3.6495     0.3185
 32   0     6.2300     6.0000    -0.2300     3.9986     3.6821     0.3165
 33   0     6.1923     6.0000    -0.1923     4.0066     3.7004     0.3062
 34   0     6.2037     6.0000    -0.2037     3.9813     3.6678     0.3135
 35   0     0.8870     1.0000     0.1130     0.9783     0.9292     0.0491
 36   0     0.8771     1.0000     0.1229     0.9624     0.9090     0.0534
 37   0     0.8942     1.0000     0.1058     0.9778     0.9249     0.0529
 38   0     0.8893     1.0000     0.1107     0.9790     0.9278     0.0512
 39   0     0.8930     1.0000     0.1070     0.9757     0.9233     0.0524
 40   0     0.8803     1.0000     0.1197     0.9731     0.9222     0.0509
 41   0     0.8855     1.0000     0.1145     0.9740     0.9232     0.0508
 42   0     0.8933     1.0000     0.1067     0.9836     0.9347     0.0489
 43   0     0.8924     1.0000     0.1076     0.9869     0.9397     0.0472
 44   0     0.8815     1.0000     0.1185     0.9755     0.9258     0.0497
 45   0     6.2294     6.0000    -0.2294     4.0128     3.7046     0.3082
 46   0     6.1391     6.0000    -0.1391     3.9844     3.6779     0.3065
 47   0     6.2483     6.0000    -0.2483     3.9909     3.6724     0.3185
 48   0     6.2293     6.0000    -0.2293     3.9715     3.6537     0.3178
 49   0     6.2136     6.0000    -0.2136     3.9948     3.6819     0.3129
 50   0     0.8815     1.0000     0.1185     0.9754     0.9267     0.0487
 51   0     0.8965     1.0000     0.1035     0.9752     0.9253     0.0499
 52   0     0.9105     1.0000     0.0895     0.9896     0.9362     0.0534
 53   0     0.8931     1.0000     0.1069     0.9822     0.9304     0.0518
 54   0     0.9117     1.0000     0.0883     0.9874     0.9308     0.0566
 55   0     0.8837     1.0000     0.1163     0.9747     0.9254     0.0493
 56   0     0.8956     1.0000     0.1044     0.9751     0.9215     0.0536
 57   0     0.8968     1.0000     0.1032     0.9802     0.9268     0.0534
 58   0     0.8909     1.0000     0.1091     0.9758     0.9258     0.0500
 59   0     0.8838     1.0000     0.1162     0.9776     0.9264     0.0512
 60   0     6.1884     6.0000    -0.1884     3.9888     3.6750     0.3138
 61   0     6.1640     6.0000    -0.1640     3.9801     3.6694     0.3107
 62   0     6.2459     6.0000    -0.2459     4.0025     3.6745     0.3280
 63   0     6.2493     6.0000    -0.2493     3.9963     3.6733     0.3230
 64   0     6.2204     6.0000    -0.2204     4.0191     3.7021     0.3170
 65   0     0.9007     1.0000     0.0993     0.9817     0.9305     0.0512
 66   0     0.8921     1.0000     0.1079     0.9790     0.9279     0.0511
 67   0     0.9094     1.0000     0.0906     0.9873     0.9334     0.0539
 68   0     0.8857     1.0000     0.1143     0.9831     0.9364     0.0467
 69   0     0.9011     1.0000     0.0989     0.9821     0.9295     0.0526
 70   0     0.8975     1.0000     0.1025     0.9771     0.9235     0.0536
 71   0     0.8917     1.0000     0.1083     0.9787     0.9297     0.0490
 72   0     0.8770     1.0000     0.1230     0.9755     0.9217     0.0538
 73   0     0.8976     1.0000     0.1024     0.9788     0.9282     0.0506
 74   0     0.8829     1.0000     0.1171     0.9797     0.9299     0.0498
 75   0     6.2825     6.0000    -0.2825     4.0108     3.6856     0.3252
 76   0     6.2238     6.0000    -0.2238     3.9571     3.6360     0.3211
 77   0     6.2157     6.0000    -0.2157     4.0173     3.7068     0.3105
 78   0     6.2249     6.0000    -0.2249     3.9813     3.6594     0.3219
 79   0     6.1662     6.0000    -0.1662     4.0005     3.6929     0.3076
 80   0     0.8799     1.0000     0.1201     0.9715     0.9193     0.0522
 81   0     0.8884     1.0000     0.1116     0.9717     0.9203     0.0514
 82   0     0.9058     1.0000     0.0942     0.9894     0.9343     0.0551
 83   0     0.8866     1.0000     0.1134     0.9734     0.9225     0.0509
 84   0     0.8816     1.0000     0.1184     0.9786     0.9323     0.0463
 85   0     0.8888     1.0000     0.1112     0.9794     0.9276     0.0518
 86   0     0.8990     1.0000     0.1010     0.9739     0.9183     0.0556
 87   0     0.8767     1.0000     0.1233     0.9718     0.9212     0.0506
 88   0     0.8868     1.0000     0.1132     0.9760     0.9257     0.0503
 89   0     0.8940     1.0000     0.1060     0.9864     0.9379     0.0485
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.893777
                0             6               4            6                0.921446
                0             6               5            1                0.949221
                0             6               6            1                0.943163
                1             6               2            6                0.941414
                1             6               7            1                0.942308
                1             6               8            1                0.933660
                2             6               3            6                0.909910
                2             6               9            1                0.949837
                2             6              10            1                0.935656
                3             6               4            6                0.919513
                3             6              11            1                0.935112
                3             6              12            1                0.942951
                4             6              13            1                0.936073
                4             6              14            1                0.939485
               15             6              16            6                0.908196
               15             6              19            6                0.910614
               15             6              20            1                0.957840
               15             6              21            1                0.943893
               16             6              17            6                0.892543
               16             6              22            1                0.930361
               16             6              23            1                0.941602
               17             6              18            6                0.913391
               17             6              24            1                0.948426
               17             6              25            1                0.939572
               18             6              19            6                0.928006
               18             6              26            1                0.932771
               18             6              27            1                0.937691
               19             6              28            1                0.944814
               19             6              29            1                0.938433
               30             6              31            6                0.895612
               30             6              34            6                0.889787
               30             6              35            1                0.937676
               30             6              36            1                0.940914
               31             6              32            6                0.921655
               31             6              37            1                0.943143
               31             6              38            1                0.935155
               32             6              33            6                0.928906
               32             6              39            1                0.935862
               32             6              40            1                0.934092
               33             6              34            6                0.925162
               33             6              41            1                0.934791
               33             6              42            1                0.942053
               34             6              43            1                0.962705
               34             6              44            1                0.928360
               45             6              46            6                0.934090
               45             6              49            6                0.914849
               45             6              50            1                0.936864
               45             6              51            1                0.950970
               46             6              47            6                0.925430
               46             6              52            1                0.936340
               46             6              53            1                0.929329
               47             6              48            6                0.911822
               47             6              54            1                0.936687
               47             6              55            1                0.937192
               48             6              49            6                0.916901
               48             6              56            1                0.934466
               48             6              57            1                0.929782
               49             6              58            1                0.950196
               49             6              59            1                0.931520
               60             6              61            6                0.925859
               60             6              64            6                0.929072
               60             6              65            1                0.931840
               60             6              66            1                0.936066
               61             6              62            6                0.919413
               61             6              67            1                0.927612
               61             6              68            1                0.937056
               62             6              63            6                0.915562
               62             6              69            1                0.936015
               62             6              70            1                0.928297
               63             6              64            6                0.918350
               63             6              71            1                0.950487
               63             6              72            1                0.921842
               64             6              73            1                0.941732
               64             6              74            1                0.932762
               75             6              76            6                0.900808
               75             6              79            6                0.932911
               75             6              80            1                0.935027
               75             6              81            1                0.940265
               76             6              77            6                0.919481
               76             6              82            1                0.936590
               76             6              83            1                0.941118
               77             6              78            6                0.915556
               77             6              84            1                0.949306
               77             6              85            1                0.935082
               78             6              79            6                0.921633
               78             6              86            1                0.936339
               78             6              87            1                0.933845
               79             6              88            1                0.936550
               79             6              89            1                0.943959
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.2035770696
        Correlation Energy:       -5.0638322296
        Total MP2 Energy:      -1176.2674092992
# -----------------------------------------------------------
$ 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) :        0.4553919501
        Electronic Contribution:
                  0    
      0      -0.516175
      1      -0.295880
      2      -0.089007
        Nuclear Contribution:
                  0    
      0       0.377569
      1       0.192801
      2       0.136568
        Total Dipole moment:
                  0    
      0      -0.138606
      1      -0.103078
      2       0.047561
# -----------------------------------------------------------
$ 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) :        0.4545593291
        Electronic Contribution:
                  0    
      0      -0.515805
      1      -0.295786
      2      -0.088958
        Nuclear Contribution:
                  0    
      0       0.377569
      1       0.192801
      2       0.136568
        Total Dipole moment:
                  0    
      0      -0.138235
      1      -0.102984
      2       0.047610
# -----------------------------------------------------------
$ 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) :        0.3654319073
        Electronic Contribution:
                  0    
      0      -0.488154
      1      -0.274500
      2      -0.094546
        Nuclear Contribution:
                  0    
      0       0.377569
      1       0.192801
      2       0.136568
        Total Dipole moment:
                  0    
      0      -0.110585
      1      -0.081699
      2       0.042022
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     19.930000000000   20.210000000000   15.710000000000
               1 C     19.360000000000   18.790000000000   15.290000000000
               2 C     17.850000000000   18.940000000000   15.450000000000
               3 C     17.470000000000   20.150000000000   16.230000000000
               4 C     18.770000000000   20.970000000000   16.350000000000
               5 H     20.270000000000   20.780000000000   14.920000000000
               6 H     20.820000000000   20.280000000000   16.330000000000
               7 H     19.800000000000   18.100000000000   15.980000000000
               8 H     19.700000000000   18.470000000000   14.290000000000
               9 H     17.530000000000   18.060000000000   15.990000000000
              10 H     17.290000000000   18.850000000000   14.520000000000
              11 H     16.970000000000   19.870000000000   17.160000000000
              12 H     16.770000000000   20.680000000000   15.610000000000
              13 H     19.030000000000   21.220000000000   17.400000000000
              14 H     18.540000000000   21.940000000000   15.870000000000
              15 C     17.300000000000   22.320000000000   21.900000000000
              16 C     17.220000000000   22.400000000000   20.390000000000
              17 C     18.130000000000   23.620000000000   19.980000000000
              18 C     18.890000000000   24.060000000000   21.240000000000
              19 C     18.310000000000   23.330000000000   22.460000000000
              20 H     17.580000000000   21.370000000000   22.190000000000
              21 H     16.400000000000   22.550000000000   22.430000000000
              22 H     16.120000000000   22.440000000000   20.100000000000
              23 H     17.630000000000   21.530000000000   19.950000000000
              24 H     17.430000000000   24.290000000000   19.630000000000
              25 H     18.740000000000   23.390000000000   19.110000000000
              26 H     18.910000000000   25.170000000000   21.240000000000
              27 H     19.930000000000   23.700000000000   21.060000000000
              28 H     17.840000000000   24.020000000000   23.100000000000
              29 H     19.100000000000   22.800000000000   23.030000000000
              30 C     15.100000000000   22.990000000000   17.160000000000
              31 C     15.460000000000   24.170000000000   16.190000000000
              32 C     14.590000000000   24.040000000000   14.940000000000
              33 C     13.970000000000   22.640000000000   14.960000000000
              34 C     14.160000000000   22.030000000000   16.330000000000
              35 H     14.720000000000   23.340000000000   18.090000000000
              36 H     16.060000000000   22.450000000000   17.400000000000
              37 H     16.540000000000   24.040000000000   16.030000000000
              38 H     15.380000000000   25.160000000000   16.650000000000
              39 H     15.250000000000   24.190000000000   14.070000000000
              40 H     13.920000000000   24.910000000000   14.840000000000
              41 H     14.400000000000   21.950000000000   14.210000000000
              42 H     12.950000000000   22.820000000000   14.760000000000
              43 H     14.680000000000   21.160000000000   16.270000000000
              44 H     13.310000000000   21.770000000000   16.960000000000
              45 C     17.990000000000   17.210000000000   21.530000000000
              46 C     17.150000000000   18.400000000000   21.330000000000
              47 C     17.050000000000   18.580000000000   19.850000000000
              48 C     18.190000000000   17.800000000000   19.180000000000
              49 C     18.750000000000   16.880000000000   20.210000000000
              50 H     17.500000000000   16.370000000000   21.970000000000
              51 H     18.750000000000   17.440000000000   22.230000000000
              52 H     17.620000000000   19.290000000000   21.850000000000
              53 H     16.150000000000   18.180000000000   21.760000000000
              54 H     17.100000000000   19.650000000000   19.510000000000
              55 H     16.110000000000   18.280000000000   19.430000000000
              56 H     18.970000000000   18.520000000000   18.800000000000
              57 H     17.770000000000   17.250000000000   18.290000000000
              58 H     19.790000000000   17.090000000000   20.380000000000
              59 H     18.740000000000   15.830000000000   19.860000000000
              60 C     24.330000000000   17.560000000000   15.000000000000
              61 C     23.290000000000   18.590000000000   14.630000000000
              62 C     24.000000000000   19.930000000000   14.910000000000
              63 C     25.090000000000   19.690000000000   16.010000000000
              64 C     25.190000000000   18.120000000000   16.150000000000
              65 H     24.980000000000   17.400000000000   14.130000000000
              66 H     23.810000000000   16.650000000000   15.340000000000
              67 H     22.400000000000   18.460000000000   15.320000000000
              68 H     23.020000000000   18.540000000000   13.630000000000
              69 H     23.230000000000   20.660000000000   15.190000000000
              70 H     24.510000000000   20.320000000000   13.980000000000
              71 H     24.650000000000   20.090000000000   16.860000000000
              72 H     26.120000000000   20.210000000000   15.930000000000
              73 H     24.700000000000   17.840000000000   17.070000000000
              74 H     26.220000000000   17.750000000000   16.140000000000
              75 C     21.860000000000   24.720000000000   15.550000000000
              76 C     22.560000000000   23.330000000000   15.510000000000
              77 C     23.860000000000   23.490000000000   14.680000000000
              78 C     24.040000000000   24.990000000000   14.480000000000
              79 C     22.660000000000   25.670000000000   14.630000000000
              80 H     21.570000000000   25.130000000000   16.530000000000
              81 H     20.820000000000   24.640000000000   15.310000000000
              82 H     21.820000000000   22.560000000000   15.160000000000
              83 H     22.710000000000   23.040000000000   16.540000000000
              84 H     23.740000000000   22.910000000000   13.850000000000
              85 H     24.690000000000   23.030000000000   15.260000000000
              86 H     24.370000000000   25.210000000000   13.410000000000
              87 H     24.880000000000   25.460000000000   15.010000000000
              88 H     22.270000000000   25.800000000000   13.610000000000
              89 H     22.890000000000   26.580000000000   15.090000000000
